Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_carbontetrachloride.com Output=isavuconazole_2113413_M06L_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-4215.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= 4217. 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=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 3 forward-backward iterations EnCoef did 12 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00558 SCF Done: E(RM06L) = -1754.60446733 A.U. after 23 cycles NFock= 23 Conv=0.89D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60783 -24.53358 -24.53358 -19.03343 -14.28425 Alpha occ. eigenvalues -- -14.21978 -14.21746 -14.19994 -14.18624 -10.17846 Alpha occ. eigenvalues -- -10.16112 -10.15721 -10.15174 -10.14130 -10.13348 Alpha occ. eigenvalues -- -10.13195 -10.13054 -10.12453 -10.11594 -10.11400 Alpha occ. eigenvalues -- -10.11213 -10.10898 -10.10435 -10.10363 -10.10203 Alpha occ. eigenvalues -- -10.10046 -10.09384 -10.08357 -10.08066 -10.06845 Alpha occ. eigenvalues -- -7.96083 -5.87226 -5.86817 -5.86443 -1.20783 Alpha occ. eigenvalues -- -1.20335 -1.05221 -1.04201 -0.96006 -0.88020 Alpha occ. eigenvalues -- -0.87682 -0.85369 -0.84287 -0.81710 -0.80095 Alpha occ. eigenvalues -- -0.79844 -0.77659 -0.74600 -0.74377 -0.72042 Alpha occ. eigenvalues -- -0.71470 -0.68699 -0.64160 -0.62955 -0.60486 Alpha occ. eigenvalues -- -0.59767 -0.58577 -0.58079 -0.56926 -0.55925 Alpha occ. eigenvalues -- -0.54658 -0.53676 -0.51851 -0.51157 -0.50508 Alpha occ. eigenvalues -- -0.49493 -0.48288 -0.47116 -0.46676 -0.46128 Alpha occ. eigenvalues -- -0.44845 -0.43618 -0.42997 -0.42907 -0.42193 Alpha occ. eigenvalues -- -0.42117 -0.41328 -0.41099 -0.40424 -0.40080 Alpha occ. eigenvalues -- -0.39605 -0.39249 -0.38965 -0.38488 -0.38241 Alpha occ. eigenvalues -- -0.37258 -0.35848 -0.35647 -0.34314 -0.34123 Alpha occ. eigenvalues -- -0.33790 -0.33197 -0.33078 -0.32299 -0.31143 Alpha occ. eigenvalues -- -0.30325 -0.30103 -0.29631 -0.28767 -0.27588 Alpha occ. eigenvalues -- -0.27158 -0.26382 -0.24959 -0.24911 -0.24383 Alpha occ. eigenvalues -- -0.24062 -0.21802 -0.18170 Alpha virt. eigenvalues -- -0.17108 -0.10079 -0.05704 -0.04572 -0.03269 Alpha virt. eigenvalues -- 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-0.000207 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.014038 4 O 0.000000 0.000000 0.002744 0.008998 -0.000000 0.002627 5 H 0.000000 0.000000 -0.000098 -0.001549 0.000000 0.000019 6 N 0.000000 -0.040577 -0.028322 0.000070 0.000000 -0.000000 7 N 0.000000 -0.047588 0.002699 -0.000058 -0.000002 -0.000006 8 N 0.000000 0.005124 -0.042662 0.000111 -0.000000 -0.000007 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000554 10 N 0.863838 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404828 0.006228 -0.000030 0.000002 -0.000000 12 C 0.000000 0.006327 0.390770 0.000651 -0.000000 -0.000005 13 C 0.000000 -0.000125 0.002369 -0.000661 0.000001 -0.000493 14 C 0.000000 0.000001 -0.000166 -0.007273 0.000011 -0.025297 15 C -0.000000 -0.000007 0.000078 -0.041217 0.000627 -0.006955 16 C 0.000000 -0.000001 0.000015 0.362975 0.003806 -0.000193 17 C 0.000000 0.000004 -0.000001 -0.019177 -0.040982 0.000002 18 C 0.000000 0.000011 0.000000 0.004951 0.366639 -0.000011 19 C -0.000000 0.000003 0.000000 0.000220 -0.027007 0.000148 20 C 0.000000 0.000001 -0.000004 0.002577 0.001766 -0.000170 21 C -0.000000 -0.000000 0.000026 0.000410 0.000001 0.359906 22 C -0.000000 -0.000000 -0.000000 -0.000012 -0.000000 -0.030479 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000007 0.000000 0.000000 -0.000000 0.000000 0.000320 25 C 0.000639 0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004779 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040013 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.267514 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040015 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004268 -0.000000 0.000000 0.000000 -0.000000 -0.000005 31 C 4.676764 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.504755 -0.000098 0.000000 0.000000 0.000000 33 H -0.000000 -0.000098 0.478993 0.000043 0.000000 -0.000001 34 H -0.000000 0.000000 0.000043 0.534742 -0.000137 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000137 0.522529 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000024 0.000000 0.478911 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000178 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003439 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003677 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000145 -0.000000 -0.000000 0.000000 -0.000000 0.000064 42 H 0.000000 -0.000021 -0.000107 -0.000004 -0.000000 0.000036 43 H 0.000000 0.000006 0.000564 -0.000011 -0.000000 0.000102 37 38 39 40 41 42 1 S -0.028873 0.000007 -0.000000 -0.000000 0.000069 -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 0.008913 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002701 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000194 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000172 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003475 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030644 9 N 0.003648 -0.000015 0.000001 -0.000004 0.013744 0.000002 10 N 0.000000 -0.000000 0.000731 0.000692 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000160 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003509 13 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.383875 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.032170 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005379 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000093 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 0.000067 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000399 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000020 -0.001206 22 C 0.002885 -0.000002 -0.000000 -0.000000 -0.000280 0.000254 23 C 0.361784 0.003731 0.000003 0.000002 0.000507 0.000000 24 C -0.008838 -0.008559 -0.000144 -0.000131 -0.009036 0.000000 25 C -0.003458 -0.035841 0.001453 0.001521 -0.034835 0.000000 26 C 0.001588 0.369471 -0.025778 0.000466 0.003628 0.000000 27 C 0.000077 -0.027502 0.375062 0.003390 0.000484 -0.000000 28 C -0.000000 0.002432 -0.034876 -0.035868 0.002374 0.000000 29 C 0.000001 0.000549 0.003307 0.375661 -0.030485 0.000000 30 C -0.000185 0.003941 0.000510 -0.025264 0.375010 0.000000 31 C 0.000000 -0.000178 -0.003439 -0.003677 -0.000145 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000107 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 0.000064 0.000036 37 H 0.461401 0.000725 0.000000 0.000000 -0.000006 0.000000 38 H 0.000725 0.548961 -0.003888 0.000017 -0.000147 0.000000 39 H 0.000000 -0.003888 0.505374 -0.000140 0.000016 0.000000 40 H 0.000000 0.000017 -0.000140 0.503755 -0.003431 0.000000 41 H -0.000006 -0.000147 0.000016 -0.003431 0.503745 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.492975 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018965 43 1 S 0.000702 2 F -0.000000 3 F 0.000125 4 O -0.001757 5 H -0.000202 6 N 0.000072 7 N 0.002658 8 N -0.036686 9 N -0.000021 10 N 0.000000 11 C -0.000265 12 C -0.001239 13 C 0.388638 14 C -0.040759 15 C 0.005493 16 C 0.000031 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000025 21 C -0.002507 22 C 0.001120 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 0.000006 33 H 0.000564 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 -0.018965 43 H 0.527185 Mulliken charges: 1 1 S 0.349883 2 F -0.323998 3 F -0.331821 4 O -0.597141 5 H 0.353646 6 N -0.502983 7 N -0.290231 8 N -0.275161 9 N -0.511594 10 N -0.499260 11 C 0.195447 12 C 0.262510 13 C -0.079794 14 C 0.235735 15 C -0.018991 16 C -0.242803 17 C 0.420523 18 C -0.237481 19 C -0.134211 20 C 0.373306 21 C -0.140117 22 C 0.076276 23 C -0.390656 24 C 0.320418 25 C 0.063798 26 C -0.155982 27 C -0.135915 28 C 0.069442 29 C -0.130736 30 C -0.144692 31 C 0.269672 32 H 0.167357 33 H 0.186903 34 H 0.155371 35 H 0.172962 36 H 0.202706 37 H 0.209328 38 H 0.146299 39 H 0.181808 40 H 0.183010 41 H 0.178744 42 H 0.192726 43 H 0.175698 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.349883 2 F -0.323998 3 F -0.331821 4 O -0.243496 6 N -0.502983 7 N -0.290231 8 N -0.275161 9 N -0.511594 10 N -0.499260 11 C 0.362805 12 C 0.449413 13 C 0.288630 14 C 0.235735 15 C -0.018991 16 C -0.087432 17 C 0.420523 18 C -0.064518 19 C -0.134211 20 C 0.373306 21 C 0.062589 22 C 0.076276 23 C -0.181328 24 C 0.320418 25 C 0.063798 26 C -0.009683 27 C 0.045893 28 C 0.069442 29 C 0.052274 30 C 0.034052 31 C 0.269672 Electronic spatial extent (au): = 102090.0762 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1831 Y= -6.1507 Z= 2.4913 Tot= 6.6386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3830 YY= -265.1345 ZZ= -221.9807 XY= -9.2380 XZ= 27.4342 YZ= -46.4219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.7831 YY= -41.9684 ZZ= 1.1853 XY= -9.2380 XZ= 27.4342 YZ= -46.4219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1147.8276 YYY= -5024.0005 ZZZ= -5505.7808 XYY= -508.8928 XXY= -1393.1645 XXZ= -1172.7024 XZZ= -46.3381 YZZ= -2453.2315 YYZ= -1983.9466 XYZ= 132.8562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7361.1496 YYYY= -73708.4962 ZZZZ= -113883.9517 XXXY= -8389.5740 XXXZ= -5630.8622 YYYX= -9863.8087 YYYZ= -36417.7095 ZZZX= -2198.0548 ZZZY= -52687.2774 XXYY= -12257.7884 XXZZ= -12641.4400 YYZZ= -35865.4965 XXYZ= -9102.4884 YYXZ= -1352.3078 ZZXY= -768.0774 N-N= 2.810349274074D+03 E-N=-9.728665464326D+03 KE= 1.743344990730D+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 -0.000684244 0.000987486 0.001816746 2 9 -0.000623234 -0.001152845 -0.001234265 3 9 0.001064413 0.001011602 0.001105380 4 8 -0.004200445 0.000831995 -0.000109577 5 1 0.004276893 0.000060521 -0.000140369 6 7 0.000089409 0.000771164 -0.001099721 7 7 0.000190768 -0.001247974 0.000095668 8 7 -0.000341059 -0.000695756 -0.001249244 9 7 -0.000095481 0.000452909 0.000432645 10 7 -0.000068216 0.000104793 0.000254063 11 6 0.000601689 0.001794056 -0.003319432 12 6 -0.000602783 -0.001587738 0.003753489 13 6 0.001417889 0.000550697 0.002544550 14 6 -0.000508460 -0.002459278 -0.000231395 15 6 0.000504772 0.000357455 0.000744953 16 6 0.000400874 -0.001924443 -0.000690855 17 6 0.000555553 0.001587665 0.001533891 18 6 -0.001312091 -0.001224558 -0.001237134 19 6 0.001057481 0.004319836 0.000792682 20 6 -0.002194094 -0.003214677 -0.002291231 21 6 0.000111174 0.001518702 0.000678491 22 6 0.000205599 -0.001372802 -0.000786792 23 6 0.000532730 -0.002394269 -0.000771754 24 6 -0.000077747 0.001215463 -0.000319655 25 6 -0.000162225 0.000229599 0.000409317 26 6 0.000349025 -0.002243060 -0.000294265 27 6 -0.000232895 -0.001295823 0.001766058 28 6 0.000177233 -0.000315100 -0.000646503 29 6 -0.000355051 0.002455661 0.000304191 30 6 0.000113321 0.000945038 -0.001014254 31 6 0.000164794 -0.000197580 -0.000650983 32 1 -0.000173879 -0.000573252 0.001202802 33 1 0.000161849 0.001657862 -0.000461165 34 1 -0.000235105 0.001408422 0.000542539 35 1 0.000765904 -0.000656811 0.000852539 36 1 0.000217044 -0.001151526 -0.000220712 37 1 0.000179483 0.001186678 -0.001034139 38 1 -0.000289840 0.001708170 0.000359809 39 1 0.000203776 0.000858731 -0.001415248 40 1 0.000274926 -0.001523713 -0.000446228 41 1 -0.000239496 -0.000699775 0.001416416 42 1 -0.000415447 -0.001246904 0.000026371 43 1 -0.000804809 0.001163378 -0.000967681 ------------------------------------------------------------------- Cartesian Forces: Max 0.004319836 RMS 0.001301274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004229952 RMS 0.000674595 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 -- En-DIIS/RFO-DIIS 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=-3.58404367D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02417676 RMS(Int)= 0.00016104 Iteration 2 RMS(Cart)= 0.00029641 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38953 -0.00080 0.00000 -0.00304 -0.00304 3.38649 R2 3.21401 -0.00190 0.00000 -0.00539 -0.00539 3.20862 R3 2.53881 0.00177 0.00000 0.00313 0.00313 2.54194 R4 2.57162 0.00184 0.00000 0.00348 0.00348 2.57510 R5 1.83514 -0.00423 0.00000 -0.00795 -0.00795 1.82718 R6 2.68801 -0.00087 0.00000 -0.00208 -0.00208 2.68594 R7 2.57122 0.00030 0.00000 0.00083 0.00083 2.57205 R8 2.49092 0.00238 0.00000 0.00391 0.00391 2.49484 R9 2.57491 0.00044 0.00000 0.00060 0.00060 2.57551 R10 2.50203 0.00032 0.00000 0.00058 0.00058 2.50261 R11 2.55822 -0.00141 0.00000 -0.00278 -0.00278 2.55544 R12 2.72082 0.00098 0.00000 0.00248 0.00248 2.72330 R13 2.53329 0.00045 0.00000 0.00083 0.00083 2.53412 R14 2.54507 -0.00034 0.00000 -0.00055 -0.00055 2.54451 R15 2.20801 0.00028 0.00000 0.00023 0.00023 2.20824 R16 2.04697 -0.00134 0.00000 -0.00376 -0.00376 2.04320 R17 2.04639 -0.00168 0.00000 -0.00471 -0.00471 2.04168 R18 2.92688 0.00008 0.00000 0.00030 0.00030 2.92718 R19 2.06152 -0.00129 0.00000 -0.00371 -0.00371 2.05781 R20 2.07163 -0.00171 0.00000 -0.00500 -0.00500 2.06662 R21 2.95316 0.00018 0.00000 0.00069 0.00069 2.95385 R22 2.78811 -0.00008 0.00000 -0.00022 -0.00022 2.78789 R23 2.63833 -0.00043 0.00000 -0.00106 -0.00107 2.63726 R24 2.63674 0.00006 0.00000 0.00012 0.00012 2.63686 R25 2.62482 -0.00008 0.00000 -0.00028 -0.00028 2.62454 R26 2.05098 -0.00141 0.00000 -0.00399 -0.00399 2.04700 R27 2.64303 0.00021 0.00000 0.00047 0.00047 2.64350 R28 2.58854 0.00177 0.00000 0.00358 0.00358 2.59212 R29 2.05984 -0.00131 0.00000 -0.00377 -0.00377 2.05607 R30 2.57893 0.00069 0.00000 0.00143 0.00143 2.58036 R31 2.61369 -0.00056 0.00000 -0.00115 -0.00115 2.61254 R32 2.05330 -0.00118 0.00000 -0.00335 -0.00335 2.04996 R33 2.63832 0.00099 0.00000 0.00214 0.00214 2.64047 R34 2.04806 -0.00158 0.00000 -0.00443 -0.00443 2.04363 R35 2.76975 0.00006 0.00000 0.00016 0.00016 2.76991 R36 2.65009 0.00021 0.00000 0.00047 0.00047 2.65056 R37 2.65117 0.00039 0.00000 0.00086 0.00086 2.65202 R38 2.61643 -0.00032 0.00000 -0.00066 -0.00066 2.61577 R39 2.05659 -0.00176 0.00000 -0.00503 -0.00503 2.05156 R40 2.65179 0.00022 0.00000 0.00050 0.00050 2.65229 R41 2.05433 -0.00165 0.00000 -0.00468 -0.00468 2.04965 R42 2.65217 0.00016 0.00000 0.00036 0.00036 2.65253 R43 2.69363 -0.00042 0.00000 -0.00100 -0.00100 2.69263 R44 2.61608 -0.00045 0.00000 -0.00094 -0.00094 2.61513 R45 2.05461 -0.00160 0.00000 -0.00455 -0.00455 2.05006 R46 2.05373 -0.00156 0.00000 -0.00442 -0.00442 2.04931 A1 1.54605 0.00031 0.00000 0.00087 0.00086 1.54691 A2 1.87845 0.00117 0.00000 0.00727 0.00727 1.88572 A3 1.78035 0.00066 0.00000 0.00390 0.00390 1.78425 A4 1.77152 0.00127 0.00000 0.00461 0.00462 1.77614 A5 1.91379 -0.00001 0.00000 -0.00050 -0.00050 1.91328 A6 2.09627 0.00091 0.00000 0.00425 0.00424 2.10051 A7 2.26261 -0.00089 0.00000 -0.00303 -0.00304 2.25958 A8 1.95764 -0.00059 0.00000 -0.00205 -0.00206 1.95558 A9 2.02695 -0.00149 0.00000 -0.00608 -0.00608 2.02087 A10 2.14359 0.00082 0.00000 0.00347 0.00347 2.14706 A11 2.11260 0.00068 0.00000 0.00262 0.00262 2.11522 A12 1.93195 -0.00042 0.00000 -0.00189 -0.00189 1.93006 A13 2.21437 0.00062 0.00000 0.00350 0.00350 2.21787 A14 2.13686 -0.00020 0.00000 -0.00161 -0.00161 2.13525 A15 1.95107 -0.00046 0.00000 -0.00191 -0.00191 1.94916 A16 1.87751 0.00037 0.00000 0.00382 0.00382 1.88133 A17 1.91409 0.00009 0.00000 -0.00049 -0.00050 1.91359 A18 1.92528 0.00006 0.00000 0.00069 0.00069 1.92596 A19 1.88291 0.00008 0.00000 -0.00098 -0.00098 1.88193 A20 1.91303 -0.00014 0.00000 -0.00115 -0.00115 1.91188 A21 1.81719 -0.00005 0.00000 0.00047 0.00048 1.81768 A22 1.93543 -0.00000 0.00000 0.00240 0.00240 1.93784 A23 1.95086 0.00051 0.00000 0.00515 0.00516 1.95601 A24 1.89793 0.00025 0.00000 -0.00054 -0.00055 1.89738 A25 1.94987 -0.00057 0.00000 -0.00553 -0.00554 1.94433 A26 1.91063 -0.00015 0.00000 -0.00196 -0.00197 1.90865 A27 2.09077 -0.00012 0.00000 -0.00026 -0.00026 2.09052 A28 2.10990 0.00032 0.00000 0.00149 0.00149 2.11139 A29 2.07533 -0.00019 0.00000 -0.00105 -0.00105 2.07428 A30 2.08697 -0.00040 0.00000 -0.00228 -0.00229 2.08467 A31 2.12180 -0.00012 0.00000 -0.00054 -0.00056 2.12124 A32 2.07158 0.00054 0.00000 0.00357 0.00356 2.07513 A33 2.07308 -0.00058 0.00000 -0.00211 -0.00212 2.07096 A34 2.08829 0.00002 0.00000 0.00032 0.00031 2.08860 A35 2.12067 0.00057 0.00000 0.00205 0.00205 2.12272 A36 2.03930 0.00076 0.00000 0.00368 0.00368 2.04299 A37 2.08332 -0.00043 0.00000 -0.00204 -0.00205 2.08127 A38 2.15922 -0.00032 0.00000 -0.00139 -0.00140 2.15782 A39 2.15486 -0.00261 0.00000 -0.00991 -0.00990 2.14496 A40 2.07313 -0.00080 0.00000 -0.00328 -0.00328 2.06985 A41 2.12134 -0.00108 0.00000 -0.00442 -0.00442 2.11692 A42 2.08675 0.00188 0.00000 0.00760 0.00761 2.09436 A43 2.23435 0.00016 0.00000 0.00070 0.00070 2.23506 A44 2.04667 -0.00021 0.00000 -0.00122 -0.00123 2.04545 A45 2.00205 0.00006 0.00000 0.00046 0.00046 2.00251 A46 1.96447 0.00025 0.00000 0.00099 0.00098 1.96545 A47 2.18343 0.00024 0.00000 0.00087 0.00087 2.18430 A48 2.13406 -0.00049 0.00000 -0.00204 -0.00204 2.13202 A49 1.95067 0.00003 0.00000 -0.00003 -0.00004 1.95062 A50 2.10044 -0.00018 0.00000 -0.00104 -0.00104 2.09939 A51 2.23205 0.00015 0.00000 0.00105 0.00105 2.23309 A52 2.00580 0.00001 0.00000 0.00016 0.00016 2.00595 A53 2.09083 0.00055 0.00000 0.00213 0.00213 2.09296 A54 2.18653 -0.00056 0.00000 -0.00227 -0.00227 2.18426 A55 2.12509 -0.00076 0.00000 -0.00308 -0.00308 2.12202 A56 2.08500 0.00033 0.00000 0.00128 0.00128 2.08628 A57 2.07309 0.00043 0.00000 0.00179 0.00179 2.07489 A58 2.11007 -0.00028 0.00000 -0.00113 -0.00113 2.10894 A59 2.09953 0.00028 0.00000 0.00142 0.00142 2.10095 A60 2.07359 0.00000 0.00000 -0.00029 -0.00029 2.07330 A61 2.09340 -0.00034 0.00000 -0.00141 -0.00141 2.09199 A62 2.10315 -0.00009 0.00000 -0.00091 -0.00091 2.10224 A63 2.08663 0.00043 0.00000 0.00232 0.00232 2.08895 A64 2.08653 0.00078 0.00000 0.00322 0.00322 2.08975 A65 2.09630 -0.00032 0.00000 -0.00132 -0.00132 2.09498 A66 2.10036 -0.00046 0.00000 -0.00189 -0.00189 2.09846 A67 2.09547 -0.00055 0.00000 -0.00237 -0.00237 2.09310 A68 2.08555 0.00049 0.00000 0.00253 0.00253 2.08808 A69 2.10216 0.00006 0.00000 -0.00016 -0.00016 2.10201 A70 2.10781 -0.00004 0.00000 -0.00010 -0.00010 2.10771 A71 2.07015 0.00039 0.00000 0.00238 0.00238 2.07254 A72 2.10522 -0.00035 0.00000 -0.00229 -0.00229 2.10294 A73 3.13989 0.00002 0.00000 0.00104 0.00104 3.14093 A74 3.14150 0.00001 0.00000 0.00035 0.00035 3.14185 D1 -0.01264 -0.00009 0.00000 -0.00625 -0.00625 -0.01889 D2 3.07643 -0.00017 0.00000 -0.01001 -0.01002 3.06641 D3 0.00398 0.00009 0.00000 0.00628 0.00628 0.01026 D4 3.13707 0.00005 0.00000 0.00289 0.00289 3.13997 D5 -2.98737 -0.00023 0.00000 -0.00083 -0.00083 -2.98820 D6 -0.94907 0.00004 0.00000 -0.00005 -0.00006 -0.94913 D7 1.18823 0.00021 0.00000 0.00279 0.00279 1.19103 D8 0.00477 -0.00006 0.00000 -0.00178 -0.00178 0.00299 D9 3.13619 -0.00003 0.00000 -0.00119 -0.00119 3.13500 D10 -0.01520 0.00006 0.00000 0.00238 0.00238 -0.01282 D11 3.12956 0.00009 0.00000 0.00309 0.00310 3.13266 D12 -0.01632 -0.00000 0.00000 0.00108 0.00108 -0.01524 D13 -3.01711 0.00002 0.00000 -0.00337 -0.00338 -3.02048 D14 0.00720 0.00003 0.00000 0.00043 0.00043 0.00763 D15 -3.12442 -0.00000 0.00000 -0.00015 -0.00015 -3.12457 D16 0.02103 -0.00006 0.00000 -0.00239 -0.00238 0.01865 D17 -3.12357 -0.00009 0.00000 -0.00305 -0.00305 -3.12661 D18 3.00431 0.00012 0.00000 0.00341 0.00340 3.00772 D19 -0.14028 0.00008 0.00000 0.00274 0.00274 -0.13755 D20 1.70015 0.00017 0.00000 0.01018 0.01018 1.71033 D21 -0.41598 0.00014 0.00000 0.00798 0.00798 -0.40800 D22 -2.49548 0.00003 0.00000 0.00741 0.00741 -2.48807 D23 -1.26897 0.00008 0.00000 0.00432 0.00432 -1.26465 D24 2.89809 0.00004 0.00000 0.00212 0.00212 2.90020 D25 0.81859 -0.00006 0.00000 0.00154 0.00154 0.82014 D26 0.01800 0.00006 0.00000 0.00439 0.00438 0.02239 D27 -3.07276 0.00011 0.00000 0.00793 0.00792 -3.06484 D28 -0.01531 0.00001 0.00000 0.00051 0.00051 -0.01480 D29 3.13377 -0.00003 0.00000 -0.00221 -0.00222 3.13155 D30 1.19647 -0.00021 0.00000 -0.01763 -0.01763 1.17884 D31 -0.86776 -0.00030 0.00000 -0.02040 -0.02040 -0.88816 D32 -2.97847 0.00007 0.00000 -0.01409 -0.01409 -2.99255 D33 -2.99848 -0.00001 0.00000 -0.01360 -0.01360 -3.01208 D34 1.22048 -0.00010 0.00000 -0.01638 -0.01637 1.20410 D35 -0.89023 0.00027 0.00000 -0.01006 -0.01006 -0.90029 D36 -0.90935 -0.00009 0.00000 -0.01520 -0.01520 -0.92456 D37 -2.97358 -0.00019 0.00000 -0.01797 -0.01797 -2.99155 D38 1.19889 0.00019 0.00000 -0.01166 -0.01166 1.18723 D39 -0.10129 0.00025 0.00000 0.03727 0.03727 -0.06402 D40 -3.11299 0.00024 0.00000 0.03572 0.03572 -3.07727 D41 1.88673 0.00034 0.00000 0.03884 0.03884 1.92557 D42 -1.12497 0.00032 0.00000 0.03728 0.03728 -1.08769 D43 -2.26180 -0.00029 0.00000 0.03046 0.03046 -2.23133 D44 1.00969 -0.00031 0.00000 0.02891 0.02891 1.03860 D45 0.22583 -0.00014 0.00000 -0.00489 -0.00490 0.22093 D46 -2.93210 -0.00021 0.00000 -0.00947 -0.00948 -2.94158 D47 -1.80263 -0.00004 0.00000 -0.00524 -0.00523 -1.80786 D48 1.32263 -0.00012 0.00000 -0.00982 -0.00981 1.31281 D49 2.37725 0.00010 0.00000 0.00031 0.00031 2.37756 D50 -0.78068 0.00003 0.00000 -0.00427 -0.00427 -0.78495 D51 -3.03128 -0.00007 0.00000 -0.00320 -0.00320 -3.03449 D52 0.02824 0.00019 0.00000 0.00785 0.00785 0.03609 D53 -0.01701 -0.00002 0.00000 -0.00149 -0.00149 -0.01851 D54 3.04251 0.00024 0.00000 0.00957 0.00956 3.05206 D55 -0.00890 0.00006 0.00000 0.00254 0.00254 -0.00636 D56 3.06647 0.00002 0.00000 0.00081 0.00080 3.06728 D57 -3.02173 0.00004 0.00000 0.00094 0.00094 -3.02079 D58 0.05365 0.00000 0.00000 -0.00079 -0.00079 0.05285 D59 -3.13461 -0.00007 0.00000 -0.00319 -0.00318 -3.13779 D60 -0.04456 0.00007 0.00000 0.00262 0.00262 -0.04193 D61 0.08669 -0.00029 0.00000 -0.01374 -0.01375 0.07294 D62 -3.10644 -0.00015 0.00000 -0.00793 -0.00795 -3.11439 D63 -3.12644 0.00012 0.00000 0.00487 0.00487 -3.12157 D64 0.06886 -0.00000 0.00000 -0.00001 -0.00001 0.06885 D65 0.06713 -0.00000 0.00000 -0.00092 -0.00092 0.06621 D66 -3.02076 -0.00013 0.00000 -0.00579 -0.00579 -3.02655 D67 -0.02965 -0.00004 0.00000 -0.00158 -0.00158 -0.03123 D68 3.05567 0.00009 0.00000 0.00352 0.00352 3.05919 D69 3.04315 0.00004 0.00000 0.00079 0.00078 3.04393 D70 -0.03034 0.00006 0.00000 0.00250 0.00250 -0.02784 D71 0.04143 -0.00009 0.00000 -0.00378 -0.00378 0.03765 D72 3.12565 -0.00015 0.00000 -0.00779 -0.00779 3.11785 D73 -3.08417 -0.00002 0.00000 0.00071 0.00071 -3.08346 D74 0.00004 -0.00008 0.00000 -0.00330 -0.00330 -0.00325 D75 0.00539 -0.00007 0.00000 -0.00538 -0.00538 0.00001 D76 3.13902 -0.00002 0.00000 -0.00247 -0.00247 3.13655 D77 -3.12691 -0.00003 0.00000 -0.00166 -0.00166 -3.12857 D78 0.00673 0.00002 0.00000 0.00125 0.00125 0.00798 D79 -3.11724 0.00003 0.00000 0.00222 0.00222 -3.11502 D80 0.02362 0.00001 0.00000 0.00122 0.00122 0.02484 D81 0.03267 -0.00001 0.00000 -0.00082 -0.00082 0.03185 D82 -3.10966 -0.00003 0.00000 -0.00181 -0.00181 -3.11147 D83 -3.14087 -0.00002 0.00000 -0.00111 -0.00111 3.14121 D84 0.00376 -0.00002 0.00000 -0.00093 -0.00093 0.00283 D85 0.00145 -0.00000 0.00000 -0.00012 -0.00012 0.00133 D86 -3.13711 0.00000 0.00000 0.00006 0.00006 -3.13705 D87 3.14098 0.00002 0.00000 0.00119 0.00119 -3.14101 D88 -0.00063 0.00002 0.00000 0.00094 0.00095 0.00032 D89 -0.00132 0.00001 0.00000 0.00023 0.00023 -0.00109 D90 3.14025 0.00000 0.00000 -0.00002 -0.00002 3.14023 D91 -0.00057 -0.00000 0.00000 -0.00013 -0.00013 -0.00070 D92 -3.14101 0.00000 0.00000 0.00014 0.00014 -3.14088 D93 3.13803 -0.00001 0.00000 -0.00030 -0.00030 3.13773 D94 -0.00241 -0.00000 0.00000 -0.00004 -0.00004 -0.00245 D95 -0.00046 0.00001 0.00000 0.00027 0.00027 -0.00019 D96 -3.14126 0.00001 0.00000 0.00045 0.00045 -3.14081 D97 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D98 -0.00080 0.00000 0.00000 0.00019 0.00019 -0.00062 D99 0.00058 -0.00000 0.00000 -0.00016 -0.00016 0.00043 D100 -3.14100 0.00000 0.00000 0.00006 0.00006 -3.14094 D101 3.14138 -0.00001 0.00000 -0.00034 -0.00034 3.14104 D102 -0.00020 -0.00000 0.00000 -0.00012 -0.00012 -0.00033 D103 0.00031 -0.00000 0.00000 -0.00009 -0.00009 0.00023 D104 -3.14126 0.00000 0.00000 0.00016 0.00016 -3.14109 D105 -3.14128 -0.00001 0.00000 -0.00031 -0.00031 3.14159 D106 0.00033 -0.00000 0.00000 -0.00006 -0.00006 0.00028 Item Value Threshold Converged? Maximum Force 0.004230 0.000002 NO RMS Force 0.000675 0.000001 NO Maximum Displacement 0.106035 0.000006 NO RMS Displacement 0.024251 0.000004 NO Predicted change in Energy=-1.813361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.212768 5.352304 7.779631 2 9 0 0.001154 7.362719 1.108516 3 9 0 2.888961 10.173001 4.784417 4 8 0 2.579544 5.940901 5.051826 5 1 0 1.628169 5.768578 5.061408 6 7 0 4.928963 6.170980 1.640632 7 7 0 4.782650 8.216538 2.624971 8 7 0 4.647548 7.223437 3.548548 9 7 0 1.776059 7.728689 8.789466 10 7 0 0.042665 9.104915 16.068967 11 6 0 4.953181 7.525383 1.508255 12 6 0 4.724561 6.020216 2.936180 13 6 0 4.289903 7.537731 4.908735 14 6 0 2.773820 7.344662 5.160952 15 6 0 1.979742 8.108690 4.052345 16 6 0 1.275795 7.390749 3.084535 17 6 0 0.679515 8.069912 2.029982 18 6 0 0.723694 9.465033 1.937516 19 6 0 1.450496 10.130823 2.891469 20 6 0 2.083752 9.493861 3.919945 21 6 0 2.379027 7.857533 6.486687 22 6 0 2.100644 7.134728 7.631828 23 6 0 1.840546 5.506433 9.429072 24 6 0 1.639592 6.840611 9.792337 25 6 0 1.298264 7.306111 11.139664 26 6 0 1.178456 6.415149 12.216306 27 6 0 0.855816 6.871800 13.482561 28 6 0 0.645487 8.242569 13.698560 29 6 0 0.764111 9.142314 12.627743 30 6 0 1.086838 8.674929 11.365802 31 6 0 0.314139 8.716737 15.000729 32 1 0 5.109696 8.022018 0.560687 33 1 0 4.629346 5.089522 3.476581 34 1 0 1.236709 6.308325 3.098900 35 1 0 0.153889 9.964351 1.156618 36 1 0 2.310362 8.934044 6.601489 37 1 0 1.773059 4.628757 10.057285 38 1 0 1.340981 5.351815 12.069619 39 1 0 0.765420 6.177380 14.310829 40 1 0 0.601803 10.201579 12.796571 41 1 0 1.181287 9.361990 10.532102 42 1 0 4.576685 8.571062 5.097915 43 1 0 4.829902 6.877116 5.592818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.310047 0.000000 3 F 5.715563 5.454298 0.000000 4 O 2.814586 4.921317 4.251813 0.000000 5 H 2.811366 4.562217 4.589691 0.966903 0.000000 6 N 6.762785 5.097714 5.482806 4.148367 4.770627 7 N 6.432625 5.088353 3.475200 3.990217 4.677552 8 N 5.227941 5.249965 3.649647 2.860312 3.677229 9 N 2.618719 7.891845 4.822201 4.220394 4.214537 10 N 9.354385 15.061610 11.686885 11.739853 11.610828 11 C 7.180690 4.970796 4.690855 4.549905 5.173680 12 C 5.496747 5.239584 4.902145 3.013859 3.763982 13 C 4.163248 5.732858 2.987096 2.344284 3.199694 14 C 3.337926 4.910218 2.855615 1.421336 1.951017 15 C 4.641619 3.624558 2.371494 2.461308 2.572535 16 C 5.203567 2.351626 3.637695 2.769848 2.581402 17 C 6.541768 1.345138 4.109933 4.156241 3.922451 18 C 7.298095 2.372558 3.646155 5.055949 4.923470 19 C 6.878186 3.597487 2.377860 4.847406 4.875386 20 C 5.662713 4.096720 1.362683 3.761714 3.922783 21 C 2.824097 5.901173 2.918757 2.402606 2.637981 22 C 1.792053 6.856634 4.237958 2.882876 2.949009 23 C 1.697927 8.721285 6.666996 4.460399 4.380674 24 C 2.567990 8.852447 6.143696 4.915835 4.850883 25 C 3.992931 10.114823 7.151121 6.369242 6.278379 26 C 4.677982 11.210126 8.501779 7.315581 7.198114 27 C 6.055873 12.413237 9.523093 8.655351 8.528156 28 C 6.770799 12.637188 9.392640 9.154466 9.038068 29 C 6.321943 11.680824 8.191157 8.422550 8.329352 30 C 5.016789 10.397717 6.986164 7.040552 6.963138 31 C 8.189533 13.961552 10.635950 10.574403 10.450283 32 H 8.223912 5.179960 5.234337 5.559051 6.120091 33 H 4.942180 5.674092 5.530021 2.721751 3.461193 34 H 4.876055 2.569041 4.528424 2.398359 2.072681 35 H 8.329121 2.606556 4.548085 6.102835 5.918226 36 H 3.771791 6.162326 2.274102 3.381246 3.585723 37 H 2.429932 9.523375 7.732206 5.237056 5.126302 38 H 4.377671 11.224289 8.872104 7.150558 7.026463 39 H 6.740335 13.277432 10.546418 9.438014 9.298561 40 H 7.161031 12.042863 8.332258 9.057920 8.974279 41 H 4.971683 9.705348 6.050601 6.610023 6.560549 42 H 4.810417 6.189578 2.347956 3.302794 4.068046 43 H 3.735853 6.607691 3.909427 2.496654 3.429628 6 7 8 9 10 6 N 0.000000 7 N 2.274783 0.000000 8 N 2.197044 1.362900 0.000000 9 N 7.967000 6.875943 5.997329 0.000000 10 N 15.513244 14.282777 13.472409 7.608534 0.000000 11 C 1.361072 1.324323 2.085037 7.946790 15.447409 12 C 1.320210 2.219021 1.352282 6.772997 14.279552 13 C 3.599569 2.432932 1.441110 4.627738 12.043500 14 C 4.291249 3.350637 2.474954 3.782739 11.381674 15 C 4.274223 3.147272 2.855639 4.756700 12.212450 16 C 4.113189 3.631963 3.407641 5.736786 13.155017 17 C 4.670690 4.148642 4.332188 6.856345 14.091484 18 C 5.350066 4.301912 4.797583 7.146438 14.152435 19 C 5.417073 3.852111 4.371017 6.376725 13.292139 20 C 4.932750 3.254621 3.444678 5.188713 12.325423 21 C 5.729824 4.562799 3.765757 2.383897 9.941562 22 C 6.694969 5.782048 4.813290 1.340997 8.905181 23 C 8.404744 7.892809 6.738540 2.313369 7.763354 24 C 8.815818 7.946265 6.941128 1.346498 6.861002 25 C 10.232404 9.244989 8.297565 2.435219 5.395392 26 C 11.223671 10.403313 9.371123 3.718299 4.834032 27 C 12.542446 11.623924 10.638867 4.858626 3.512480 28 C 12.962764 11.821217 10.958004 5.063740 2.593428 29 C 12.119876 10.819481 10.059570 4.213637 3.516235 30 C 10.752237 9.501120 8.711770 2.829824 4.836833 31 C 14.362091 13.167277 12.335349 6.457030 1.168552 32 H 2.150649 2.099063 3.127080 8.883242 16.350970 33 H 2.151751 3.244530 2.135206 6.582795 13.990326 34 H 3.972172 4.054575 3.559977 5.889896 13.321761 35 H 6.117619 5.161040 5.781601 8.117265 14.937508 36 H 6.253135 4.737058 4.208214 2.554526 9.736775 37 H 9.120210 8.784595 7.573553 3.349172 7.692242 38 H 11.059313 10.452421 9.329791 4.074092 5.636149 39 H 13.336755 12.524200 11.488771 5.823521 3.490542 40 H 12.626362 11.175031 10.524415 4.852933 3.496267 41 H 10.162965 8.763823 8.084454 2.461342 5.658571 42 H 4.223423 2.506704 2.054666 4.709633 11.883027 43 H 4.015995 3.256441 2.081402 4.502187 11.731600 11 12 13 14 15 11 C 0.000000 12 C 2.087286 0.000000 13 C 3.464585 2.526410 0.000000 14 C 4.257284 3.241782 1.548999 0.000000 15 C 3.956511 3.625131 2.529079 1.563109 0.000000 16 C 4.003242 3.714075 3.526210 2.560803 1.395578 17 C 4.339693 4.624375 4.648154 3.836024 2.404589 18 C 4.672800 5.373176 5.025981 4.369157 2.808883 19 C 4.579345 5.255339 4.342318 3.829418 2.390974 20 C 4.233766 4.473015 3.109864 2.575917 1.395365 21 C 5.614390 4.635014 2.498731 1.475287 2.479622 22 C 6.766662 5.493285 3.517172 2.569526 3.711592 23 C 8.746656 7.123142 5.528017 4.739929 5.974973 24 C 8.948452 7.562867 5.599973 4.794816 5.888228 25 C 10.303909 8.982771 6.915781 6.158226 7.165098 26 C 11.408046 9.942412 8.021340 7.292955 8.376180 27 C 12.672789 11.265812 9.259963 8.552866 9.577164 28 C 12.948904 11.722052 9.541467 8.844591 9.738974 29 C 11.991905 10.925156 8.636491 7.938731 8.722590 30 C 10.650882 9.557146 7.297024 6.566253 7.389489 31 C 14.317364 13.125410 10.910780 10.234932 11.091035 32 H 1.081216 3.130257 4.451080 5.203611 4.689968 33 H 3.148428 1.080413 2.856573 3.371311 4.057990 34 H 4.221794 3.503512 3.756186 2.772862 2.168518 35 H 5.394943 6.293972 6.088799 5.455411 3.893899 36 H 5.908456 5.268134 2.955282 2.194556 2.699750 37 H 9.570242 7.833112 6.426835 5.687859 6.943483 38 H 11.371666 9.762944 8.046902 7.331722 8.502062 39 H 13.537369 12.045004 10.132715 9.440152 10.509093 40 H 12.390424 11.476421 9.105830 8.436961 9.096174 41 H 9.951388 9.023318 6.679347 5.954412 6.647972 42 H 3.757773 3.346906 1.088948 2.181365 2.837448 43 H 4.137524 2.793403 1.093609 2.152343 3.466013 16 17 18 19 20 16 C 0.000000 17 C 1.388846 0.000000 18 C 2.433746 1.398880 0.000000 19 C 2.752417 2.363033 1.371693 0.000000 20 C 2.402870 2.751631 2.404291 1.365467 0.000000 21 C 3.606889 4.774480 5.100896 4.353804 3.058254 22 C 4.628585 5.854472 6.304879 5.645377 4.398166 23 C 6.642495 7.916182 8.546419 8.017318 6.805086 24 C 6.740149 7.917517 8.332147 7.647434 6.459257 25 C 8.055605 9.162562 9.469456 8.719799 7.584694 26 C 9.184253 10.331910 10.731361 10.041555 8.895371 27 C 10.419436 11.516428 11.833443 11.097122 9.991329 28 C 10.666790 11.669904 11.824664 11.000308 9.962712 29 C 9.716101 10.652217 10.695173 9.810367 8.814237 30 C 8.382375 9.364266 9.468300 8.606172 7.556803 31 C 12.028247 12.992004 13.091036 12.244392 11.248077 32 H 4.633260 4.667722 4.818190 4.823831 4.754710 33 H 4.086031 5.155244 6.063657 5.988503 5.106351 34 H 1.083225 2.134535 3.402470 3.834087 3.396945 35 H 3.405725 2.151266 1.088025 2.172236 3.403191 36 H 3.977569 4.930016 4.955009 3.991980 2.748713 37 H 7.516324 8.801987 9.509016 9.040227 7.837902 38 H 9.213753 10.422087 10.952585 10.348399 9.171992 39 H 11.303205 12.426112 12.802706 12.103753 10.986697 40 H 10.133049 10.975859 10.884688 9.941647 9.027266 41 H 7.704608 8.614365 8.607376 7.683935 6.674762 42 H 4.042612 4.985108 5.062888 4.132108 2.907556 43 H 4.380295 5.598418 6.076141 5.413344 4.145744 21 22 23 24 25 21 C 0.000000 22 C 1.382495 0.000000 23 C 3.804637 2.439074 0.000000 24 C 3.536696 2.228649 1.397274 0.000000 25 C 4.808566 3.602513 2.541464 1.465771 0.000000 26 C 6.029127 4.731349 3.005462 2.503855 1.402614 27 C 7.227316 5.987471 4.389157 3.772669 2.423541 28 C 7.427282 6.336406 5.209908 4.267588 2.801967 29 C 6.478517 5.547602 4.960831 3.755507 2.423084 30 C 5.113086 4.164443 3.789244 2.479124 1.403390 31 C 8.802892 7.745648 6.609035 5.692454 4.226842 32 H 6.526951 7.735807 9.780785 9.932809 11.267399 33 H 4.667607 5.276672 6.586604 7.203729 8.644779 34 H 3.896413 4.687937 6.409269 6.726644 8.102670 35 H 6.148134 7.329731 9.547321 9.302725 10.394087 36 H 1.084790 2.084015 4.468161 3.874778 4.926412 37 H 4.851945 3.502863 1.081444 2.231661 2.926637 38 H 6.206875 4.842505 2.691833 2.737096 2.164697 39 H 8.163568 6.878110 5.043573 4.649820 3.407968 40 H 6.961876 6.190855 5.909225 4.625856 3.407952 41 H 4.479214 3.770611 4.064064 2.667330 2.146963 42 H 2.695832 3.822897 5.969700 5.801601 6.989340 43 H 2.786935 3.416544 5.052906 5.274028 6.589689 26 27 28 29 30 26 C 0.000000 27 C 1.384207 0.000000 28 C 2.412591 1.403531 0.000000 29 C 2.788977 2.427830 1.403660 0.000000 30 C 2.416269 2.790218 2.413190 1.383870 0.000000 31 C 3.714481 2.449906 1.424876 2.452480 3.716384 32 H 12.405246 13.652594 13.877374 12.874510 11.548168 33 H 9.489400 10.841387 11.414976 10.728882 9.361854 34 H 9.118217 10.405912 10.790905 9.952572 8.600287 35 H 11.660328 12.727350 12.669116 11.516719 10.332494 36 H 6.257172 7.329236 7.322456 6.224949 4.925731 37 H 2.864633 4.195843 5.252613 5.291260 4.307508 38 H 1.085638 2.131231 3.390224 3.874554 3.406323 39 H 2.148060 1.084628 2.157374 3.409342 3.874822 40 H 3.873796 3.409184 2.157131 1.084846 2.147795 41 H 3.394174 3.874556 3.400976 2.148023 1.084448 42 H 8.177249 9.329236 9.462204 8.459335 7.174693 43 H 7.577404 8.834106 9.223711 8.435161 7.111259 31 32 33 34 35 31 C 0.000000 32 H 15.231376 0.000000 33 H 12.829017 4.163257 0.000000 34 H 12.178059 4.937539 3.624653 0.000000 35 H 13.901138 5.356100 7.012553 4.279192 0.000000 36 H 8.635934 6.720071 5.470200 4.507245 5.946304 37 H 6.578577 10.622276 7.188626 7.178283 10.502959 38 H 4.579139 12.401158 9.204479 9.022172 11.907068 39 H 2.669822 14.537601 11.553973 11.222594 13.702130 40 H 2.673167 13.220758 11.367341 10.469258 11.650983 41 H 4.597491 10.800789 8.939992 8.036195 9.450824 42 H 10.782219 4.601303 3.840914 4.502386 6.085737 43 H 10.596467 5.168311 2.777440 4.410690 7.146747 36 37 38 39 40 36 H 0.000000 37 H 5.546775 0.000000 38 H 6.608518 2.181512 0.000000 39 H 8.331864 4.637479 2.456797 0.000000 40 H 6.550180 6.319168 4.959341 4.302781 0.000000 41 H 4.111893 4.793656 4.297786 4.959180 2.483653 42 H 2.743849 6.928018 8.332946 10.253450 8.816324 43 H 3.405356 5.859255 7.513192 9.644343 8.990158 41 42 43 41 H 0.000000 42 H 6.456367 0.000000 43 H 6.624463 1.782836 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): 0.3441796 0.0570076 0.0542911 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 2809.5058198558 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.037863 0.014358 -0.008206 Rot= 0.999999 -0.000217 -0.000123 0.001192 Ang= -0.14 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 4.00D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1957 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3217 2805. Restarting incremental Fock formation. Error on total polarization charges = 0.00557 SCF Done: E(RM06L) = -1754.60459348 A.U. after 21 cycles NFock= 21 Conv=0.37D-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 0.000249065 0.000660660 0.000523940 2 9 -0.000424377 -0.000363706 -0.000473219 3 9 0.000100729 0.000576224 0.001207809 4 8 -0.000362323 0.001254374 0.000501597 5 1 0.000343257 -0.000079799 0.000143704 6 7 0.000301939 -0.000591752 -0.000492960 7 7 -0.000036383 0.000674603 0.000807661 8 7 -0.000106644 0.000592772 -0.001577140 9 7 -0.000126757 -0.000078370 0.000695372 10 7 -0.000018398 -0.000009013 0.000040745 11 6 -0.000274776 -0.000797663 0.001112145 12 6 -0.000071192 0.000236034 -0.000067258 13 6 0.000536136 -0.000074404 0.000752292 14 6 0.000093724 -0.001311120 -0.000684768 15 6 0.000385016 0.000150378 0.000536747 16 6 -0.000089282 -0.000108033 -0.000316305 17 6 0.000524953 0.000984852 0.000477607 18 6 -0.000343995 -0.001471045 -0.000168613 19 6 0.000502457 0.001905128 0.000294815 20 6 -0.001131427 -0.001808746 -0.001088163 21 6 -0.000003023 0.000147668 -0.000178573 22 6 -0.000020954 -0.000667710 -0.000663253 23 6 -0.000220731 -0.000533743 -0.000724757 24 6 0.000152796 0.000879039 0.000000514 25 6 -0.000007188 0.000131960 0.000129388 26 6 0.000068695 -0.000128540 -0.000238709 27 6 -0.000079461 0.000182841 0.000299192 28 6 0.000068451 -0.000234530 -0.000231202 29 6 -0.000089316 0.000177623 0.000264874 30 6 0.000103753 -0.000394164 -0.000296487 31 6 -0.000011861 0.000092651 0.000067252 32 1 -0.000036721 -0.000028204 0.000112071 33 1 -0.000029406 0.000008409 -0.000099754 34 1 -0.000121112 0.000099367 -0.000183325 35 1 -0.000030679 -0.000024829 -0.000041086 36 1 0.000198316 0.000375822 -0.000242253 37 1 -0.000033034 -0.000049541 -0.000016927 38 1 -0.000013721 0.000022882 0.000020701 39 1 -0.000006400 0.000009078 0.000008654 40 1 -0.000003229 -0.000018921 -0.000005932 41 1 -0.000006626 0.000075620 -0.000030317 42 1 -0.000037252 -0.000386784 -0.000069767 43 1 0.000106980 -0.000077368 -0.000106310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905128 RMS 0.000508452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001208337 RMS 0.000306541 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.26D-04 DEPred=-1.81D-04 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.2905D-01 Trust test= 6.96D-01 RLast= 1.10D-01 DXMaxT set to 3.29D-01 ITU= 1 0 Eigenvalues --- 0.00225 0.00424 0.01075 0.01161 0.01220 Eigenvalues --- 0.01379 0.01395 0.01509 0.01569 0.01697 Eigenvalues --- 0.01753 0.01754 0.01799 0.01829 0.01921 Eigenvalues --- 0.02009 0.02044 0.02049 0.02089 0.02122 Eigenvalues --- 0.02131 0.02160 0.02167 0.02172 0.02173 Eigenvalues --- 0.02184 0.02209 0.02213 0.02217 0.02258 Eigenvalues --- 0.02284 0.02303 0.02411 0.02444 0.02460 Eigenvalues --- 0.02474 0.02544 0.04402 0.05498 0.05529 Eigenvalues --- 0.07028 0.07433 0.09338 0.12736 0.14315 Eigenvalues --- 0.15974 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16089 Eigenvalues --- 0.16802 0.17314 0.19795 0.22001 0.22007 Eigenvalues --- 0.22163 0.22972 0.23476 0.23508 0.23643 Eigenvalues --- 0.23679 0.24116 0.24476 0.24760 0.24903 Eigenvalues --- 0.24964 0.24975 0.24987 0.24994 0.24999 Eigenvalues --- 0.25000 0.26252 0.26524 0.26596 0.27759 Eigenvalues --- 0.32846 0.34205 0.34762 0.34834 0.35010 Eigenvalues --- 0.35072 0.35138 0.35157 0.35187 0.35324 Eigenvalues --- 0.35449 0.35571 0.35616 0.35682 0.36262 Eigenvalues --- 0.39526 0.41417 0.41629 0.42107 0.42269 Eigenvalues --- 0.42713 0.43852 0.44182 0.45134 0.45160 Eigenvalues --- 0.46027 0.46257 0.46671 0.46877 0.48370 Eigenvalues --- 0.48431 0.49051 0.50405 0.51255 0.51513 Eigenvalues --- 0.53104 0.53451 0.53660 0.55290 0.56182 Eigenvalues --- 0.58242 0.61728 1.22424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.67241886D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.83358 1.83358 Iteration 1 RMS(Cart)= 0.07604088 RMS(Int)= 0.00297382 Iteration 2 RMS(Cart)= 0.00491254 RMS(Int)= 0.00001291 Iteration 3 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38649 -0.00055 0.00557 -0.01203 -0.00645 3.38004 R2 3.20862 -0.00051 0.00989 -0.01970 -0.00981 3.19881 R3 2.54194 0.00073 -0.00574 0.01178 0.00603 2.54798 R4 2.57510 0.00111 -0.00637 0.01359 0.00722 2.58231 R5 1.82718 -0.00032 0.01458 -0.02785 -0.01327 1.81391 R6 2.68594 -0.00121 0.00381 -0.00935 -0.00555 2.68039 R7 2.57205 -0.00001 -0.00152 0.00287 0.00135 2.57340 R8 2.49484 -0.00041 -0.00718 0.01299 0.00582 2.50065 R9 2.57551 -0.00097 -0.00110 0.00062 -0.00048 2.57503 R10 2.50261 0.00016 -0.00106 0.00219 0.00113 2.50374 R11 2.55544 0.00014 0.00510 -0.00939 -0.00429 2.55115 R12 2.72330 0.00011 -0.00455 0.00877 0.00422 2.72752 R13 2.53412 0.00056 -0.00152 0.00364 0.00212 2.53624 R14 2.54451 -0.00030 0.00102 -0.00232 -0.00130 2.54321 R15 2.20824 0.00004 -0.00042 0.00082 0.00040 2.20864 R16 2.04320 -0.00011 0.00690 -0.01320 -0.00630 2.03690 R17 2.04168 -0.00006 0.00863 -0.01633 -0.00769 2.03399 R18 2.92718 0.00022 -0.00055 0.00164 0.00109 2.92827 R19 2.05781 -0.00039 0.00680 -0.01362 -0.00682 2.05099 R20 2.06662 0.00003 0.00918 -0.01715 -0.00798 2.05864 R21 2.95385 0.00013 -0.00126 0.00273 0.00147 2.95531 R22 2.78789 -0.00037 0.00040 -0.00155 -0.00115 2.78674 R23 2.63726 0.00030 0.00195 -0.00322 -0.00126 2.63600 R24 2.63686 -0.00035 -0.00022 -0.00020 -0.00041 2.63644 R25 2.62454 -0.00006 0.00052 -0.00109 -0.00058 2.62396 R26 2.04700 -0.00010 0.00731 -0.01393 -0.00663 2.04037 R27 2.64350 -0.00055 -0.00087 0.00075 -0.00013 2.64338 R28 2.59212 0.00086 -0.00657 0.01368 0.00711 2.59924 R29 2.05607 0.00004 0.00692 -0.01290 -0.00599 2.05008 R30 2.58036 0.00038 -0.00262 0.00550 0.00289 2.58325 R31 2.61254 -0.00018 0.00211 -0.00424 -0.00213 2.61041 R32 2.04996 0.00033 0.00614 -0.01079 -0.00465 2.04530 R33 2.64047 0.00050 -0.00393 0.00818 0.00425 2.64472 R34 2.04363 0.00003 0.00812 -0.01517 -0.00705 2.03658 R35 2.76991 -0.00001 -0.00029 0.00052 0.00023 2.77013 R36 2.65056 0.00004 -0.00086 0.00168 0.00082 2.65138 R37 2.65202 -0.00022 -0.00157 0.00256 0.00099 2.65301 R38 2.61577 0.00025 0.00120 -0.00186 -0.00066 2.61512 R39 2.05156 -0.00002 0.00922 -0.01737 -0.00815 2.04341 R40 2.65229 -0.00013 -0.00091 0.00149 0.00058 2.65287 R41 2.04965 0.00000 0.00859 -0.01612 -0.00753 2.04212 R42 2.65253 -0.00001 -0.00066 0.00122 0.00056 2.65309 R43 2.69263 0.00013 0.00183 -0.00320 -0.00137 2.69126 R44 2.61513 0.00025 0.00173 -0.00285 -0.00112 2.61401 R45 2.05006 -0.00002 0.00834 -0.01570 -0.00736 2.04270 R46 2.04931 0.00007 0.00810 -0.01506 -0.00696 2.04235 A1 1.54691 0.00018 -0.00158 0.00345 0.00188 1.54880 A2 1.88572 0.00023 -0.01333 0.02609 0.01275 1.89848 A3 1.78425 -0.00084 -0.00714 0.01080 0.00366 1.78790 A4 1.77614 -0.00090 -0.00847 0.01291 0.00445 1.78059 A5 1.91328 0.00059 0.00092 -0.00003 0.00089 1.91418 A6 2.10051 -0.00029 -0.00778 0.01384 0.00605 2.10656 A7 2.25958 -0.00030 0.00557 -0.01122 -0.00567 2.25391 A8 1.95558 -0.00007 0.00377 -0.00713 -0.00335 1.95224 A9 2.02087 0.00099 0.01115 -0.01752 -0.00638 2.01449 A10 2.14706 -0.00046 -0.00636 0.01037 0.00401 2.15107 A11 2.11522 -0.00052 -0.00480 0.00715 0.00236 2.11757 A12 1.93006 0.00016 0.00346 -0.00605 -0.00259 1.92748 A13 2.21787 -0.00016 -0.00642 0.01142 0.00500 2.22287 A14 2.13525 0.00000 0.00296 -0.00538 -0.00243 2.13282 A15 1.94916 -0.00040 0.00351 -0.00815 -0.00465 1.94451 A16 1.88133 0.00003 -0.00700 0.01228 0.00528 1.88661 A17 1.91359 0.00008 0.00091 -0.00143 -0.00052 1.91307 A18 1.92596 0.00016 -0.00126 0.00286 0.00160 1.92757 A19 1.88193 0.00019 0.00180 -0.00208 -0.00028 1.88165 A20 1.91188 -0.00006 0.00211 -0.00360 -0.00148 1.91039 A21 1.81768 -0.00033 -0.00089 0.00134 0.00045 1.81813 A22 1.93784 0.00026 -0.00440 0.01051 0.00611 1.94395 A23 1.95601 0.00024 -0.00945 0.01800 0.00856 1.96457 A24 1.89738 0.00061 0.00101 0.00125 0.00222 1.89960 A25 1.94433 -0.00003 0.01015 -0.01999 -0.00984 1.93449 A26 1.90865 -0.00070 0.00362 -0.01091 -0.00729 1.90136 A27 2.09052 0.00073 0.00047 0.00179 0.00223 2.09275 A28 2.11139 -0.00044 -0.00272 0.00417 0.00142 2.11281 A29 2.07428 -0.00027 0.00192 -0.00430 -0.00238 2.07190 A30 2.08467 -0.00013 0.00421 -0.00863 -0.00443 2.08024 A31 2.12124 0.00029 0.00102 -0.00062 0.00041 2.12164 A32 2.07513 -0.00016 -0.00652 0.01134 0.00483 2.07996 A33 2.07096 -0.00012 0.00389 -0.00768 -0.00378 2.06718 A34 2.08860 -0.00017 -0.00057 0.00051 -0.00005 2.08855 A35 2.12272 0.00029 -0.00376 0.00786 0.00409 2.12681 A36 2.04299 0.00036 -0.00675 0.01400 0.00725 2.05024 A37 2.08127 -0.00023 0.00376 -0.00803 -0.00427 2.07700 A38 2.15782 -0.00014 0.00257 -0.00538 -0.00281 2.15501 A39 2.14496 -0.00110 0.01815 -0.03737 -0.01919 2.12577 A40 2.06985 -0.00053 0.00602 -0.01254 -0.00658 2.06327 A41 2.11692 -0.00029 0.00810 -0.01570 -0.00765 2.10927 A42 2.09436 0.00086 -0.01395 0.02903 0.01507 2.10943 A43 2.23506 -0.00012 -0.00128 0.00200 0.00071 2.23577 A44 2.04545 -0.00028 0.00225 -0.00563 -0.00338 2.04206 A45 2.00251 0.00039 -0.00084 0.00338 0.00254 2.00505 A46 1.96545 -0.00001 -0.00181 0.00343 0.00163 1.96708 A47 2.18430 -0.00023 -0.00160 0.00221 0.00060 2.18490 A48 2.13202 0.00024 0.00373 -0.00630 -0.00257 2.12945 A49 1.95062 0.00002 0.00008 -0.00014 -0.00005 1.95058 A50 2.09939 -0.00005 0.00191 -0.00372 -0.00182 2.09758 A51 2.23309 0.00003 -0.00192 0.00381 0.00189 2.23499 A52 2.00595 -0.00012 -0.00029 0.00016 -0.00012 2.00583 A53 2.09296 0.00017 -0.00391 0.00784 0.00393 2.09689 A54 2.18426 -0.00005 0.00417 -0.00797 -0.00380 2.18046 A55 2.12202 0.00005 0.00564 -0.01044 -0.00480 2.11722 A56 2.08628 -0.00010 -0.00235 0.00411 0.00176 2.08804 A57 2.07489 0.00005 -0.00329 0.00633 0.00304 2.07792 A58 2.10894 -0.00003 0.00207 -0.00398 -0.00190 2.10703 A59 2.10095 0.00003 -0.00260 0.00501 0.00241 2.10336 A60 2.07330 -0.00000 0.00053 -0.00104 -0.00051 2.07279 A61 2.09199 -0.00005 0.00259 -0.00499 -0.00240 2.08959 A62 2.10224 0.00003 0.00167 -0.00301 -0.00134 2.10091 A63 2.08895 0.00001 -0.00426 0.00799 0.00374 2.09269 A64 2.08975 0.00006 -0.00590 0.01128 0.00538 2.09513 A65 2.09498 -0.00002 0.00243 -0.00461 -0.00218 2.09279 A66 2.09846 -0.00005 0.00347 -0.00667 -0.00320 2.09526 A67 2.09310 -0.00004 0.00435 -0.00829 -0.00394 2.08916 A68 2.08808 0.00002 -0.00464 0.00876 0.00412 2.09220 A69 2.10201 0.00002 0.00028 -0.00047 -0.00018 2.10183 A70 2.10771 -0.00001 0.00018 -0.00036 -0.00018 2.10753 A71 2.07254 0.00004 -0.00437 0.00840 0.00403 2.07656 A72 2.10294 -0.00004 0.00419 -0.00804 -0.00385 2.09909 A73 3.14093 -0.00006 -0.00191 0.00102 -0.00089 3.14004 A74 3.14185 -0.00001 -0.00064 0.00064 -0.00000 3.14185 D1 -0.01889 0.00020 0.01146 -0.01097 0.00050 -0.01839 D2 3.06641 0.00017 0.01837 -0.02439 -0.00602 3.06039 D3 0.01026 -0.00022 -0.01151 0.01036 -0.00115 0.00911 D4 3.13997 -0.00006 -0.00531 0.00655 0.00123 3.14120 D5 -2.98820 -0.00035 0.00152 -0.00968 -0.00816 -2.99635 D6 -0.94913 0.00031 0.00011 -0.00245 -0.00236 -0.95148 D7 1.19103 -0.00024 -0.00512 0.00396 -0.00114 1.18988 D8 0.00299 0.00009 0.00326 -0.00330 -0.00004 0.00295 D9 3.13500 0.00004 0.00219 -0.00291 -0.00072 3.13428 D10 -0.01282 -0.00009 -0.00436 0.00553 0.00116 -0.01167 D11 3.13266 -0.00002 -0.00568 0.00983 0.00415 3.13681 D12 -0.01524 -0.00001 -0.00198 0.00363 0.00166 -0.01358 D13 -3.02048 -0.00002 0.00619 -0.01307 -0.00690 -3.02738 D14 0.00763 -0.00005 -0.00079 -0.00025 -0.00104 0.00659 D15 -3.12457 -0.00000 0.00028 -0.00066 -0.00039 -3.12496 D16 0.01865 0.00008 0.00437 -0.00629 -0.00192 0.01673 D17 -3.12661 0.00002 0.00559 -0.01030 -0.00471 -3.13133 D18 3.00772 0.00010 -0.00624 0.01509 0.00884 3.01656 D19 -0.13755 0.00004 -0.00502 0.01107 0.00605 -0.13150 D20 1.71033 0.00003 -0.01867 0.03519 0.01652 1.72685 D21 -0.40800 0.00006 -0.01464 0.02856 0.01392 -0.39408 D22 -2.48807 0.00007 -0.01358 0.02648 0.01290 -2.47517 D23 -1.26465 -0.00006 -0.00791 0.01317 0.00525 -1.25940 D24 2.90020 -0.00002 -0.00388 0.00654 0.00266 2.90286 D25 0.82014 -0.00002 -0.00283 0.00446 0.00163 0.82177 D26 0.02239 -0.00012 -0.00804 0.00829 0.00026 0.02265 D27 -3.06484 -0.00008 -0.01453 0.02095 0.00643 -3.05841 D28 -0.01480 -0.00005 -0.00093 -0.00025 -0.00118 -0.01598 D29 3.13155 0.00001 0.00406 -0.00641 -0.00235 3.12921 D30 1.17884 0.00023 0.03232 -0.02701 0.00531 1.18415 D31 -0.88816 -0.00018 0.03740 -0.04045 -0.00306 -0.89122 D32 -2.99255 0.00030 0.02583 -0.01523 0.01061 -2.98194 D33 -3.01208 0.00011 0.02494 -0.01496 0.00998 -3.00210 D34 1.20410 -0.00031 0.03002 -0.02840 0.00161 1.20572 D35 -0.90029 0.00018 0.01845 -0.00318 0.01528 -0.88501 D36 -0.92456 0.00025 0.02787 -0.01894 0.00893 -0.91562 D37 -2.99155 -0.00017 0.03295 -0.03238 0.00057 -2.99099 D38 1.18723 0.00032 0.02138 -0.00715 0.01424 1.20147 D39 -0.06402 -0.00054 -0.06834 -0.04828 -0.11663 -0.18064 D40 -3.07727 -0.00071 -0.06549 -0.06313 -0.12863 3.07728 D41 1.92557 -0.00044 -0.07121 -0.04026 -0.11146 1.81411 D42 -1.08769 -0.00061 -0.06836 -0.05510 -0.12346 -1.21115 D43 -2.23133 -0.00053 -0.05586 -0.07072 -0.12657 -2.35790 D44 1.03860 -0.00070 -0.05300 -0.08556 -0.13857 0.90003 D45 0.22093 -0.00015 0.00898 -0.02028 -0.01130 0.20963 D46 -2.94158 -0.00015 0.01738 -0.03565 -0.01826 -2.95984 D47 -1.80786 0.00013 0.00960 -0.02053 -0.01091 -1.81877 D48 1.31281 0.00013 0.01799 -0.03589 -0.01787 1.29494 D49 2.37756 -0.00015 -0.00056 -0.00223 -0.00282 2.37474 D50 -0.78495 -0.00015 0.00783 -0.01759 -0.00978 -0.79473 D51 -3.03449 -0.00000 0.00587 -0.01337 -0.00752 -3.04200 D52 0.03609 -0.00006 -0.01439 0.02180 0.00740 0.04349 D53 -0.01851 0.00015 0.00274 0.00177 0.00448 -0.01403 D54 3.05206 0.00009 -0.01752 0.03694 0.01940 3.07146 D55 -0.00636 -0.00044 -0.00466 -0.00511 -0.00978 -0.01615 D56 3.06728 0.00014 -0.00148 0.00723 0.00573 3.07301 D57 -3.02079 -0.00069 -0.00173 -0.02025 -0.02198 -3.04277 D58 0.05285 -0.00011 0.00145 -0.00791 -0.00646 0.04639 D59 -3.13779 -0.00001 0.00582 -0.01168 -0.00587 3.13953 D60 -0.04193 -0.00005 -0.00481 0.00604 0.00121 -0.04072 D61 0.07294 0.00003 0.02520 -0.04545 -0.02026 0.05268 D62 -3.11439 -0.00001 0.01457 -0.02773 -0.01318 -3.12756 D63 -3.12157 -0.00010 -0.00893 0.01196 0.00302 -3.11855 D64 0.06885 -0.00002 0.00001 -0.00074 -0.00073 0.06812 D65 0.06621 -0.00006 0.00168 -0.00573 -0.00405 0.06216 D66 -3.02655 0.00002 0.01062 -0.01843 -0.00781 -3.03436 D67 -0.03123 0.00010 0.00290 -0.00095 0.00194 -0.02929 D68 3.05919 0.00001 -0.00646 0.01231 0.00585 3.06504 D69 3.04393 0.00056 -0.00143 0.02085 0.01939 3.06332 D70 -0.02784 -0.00002 -0.00459 0.00798 0.00339 -0.02445 D71 0.03765 0.00006 0.00694 -0.01100 -0.00407 0.03358 D72 3.11785 0.00002 0.01429 -0.02531 -0.01102 3.10683 D73 -3.08346 0.00007 -0.00131 0.00413 0.00282 -3.08063 D74 -0.00325 0.00002 0.00604 -0.01018 -0.00413 -0.00738 D75 0.00001 0.00021 0.00986 -0.00822 0.00164 0.00165 D76 3.13655 0.00015 0.00453 -0.00164 0.00290 3.13945 D77 -3.12857 0.00003 0.00304 -0.00399 -0.00095 -3.12952 D78 0.00798 -0.00002 -0.00229 0.00260 0.00031 0.00828 D79 -3.11502 -0.00002 -0.00406 0.00646 0.00240 -3.11262 D80 0.02484 -0.00001 -0.00224 0.00332 0.00108 0.02592 D81 0.03185 0.00004 0.00150 -0.00040 0.00110 0.03295 D82 -3.11147 0.00004 0.00332 -0.00354 -0.00022 -3.11169 D83 3.14121 -0.00000 0.00203 -0.00372 -0.00169 3.13952 D84 0.00283 -0.00000 0.00170 -0.00309 -0.00139 0.00144 D85 0.00133 -0.00000 0.00022 -0.00059 -0.00037 0.00096 D86 -3.13705 -0.00000 -0.00011 0.00004 -0.00007 -3.13712 D87 -3.14101 -0.00000 -0.00219 0.00387 0.00168 -3.13933 D88 0.00032 -0.00000 -0.00173 0.00315 0.00142 0.00173 D89 -0.00109 0.00000 -0.00042 0.00079 0.00037 -0.00072 D90 3.14023 0.00000 0.00004 0.00007 0.00012 3.14035 D91 -0.00070 0.00000 0.00023 -0.00025 -0.00002 -0.00072 D92 -3.14088 0.00000 -0.00025 0.00052 0.00027 -3.14061 D93 3.13773 0.00000 0.00055 -0.00086 -0.00031 3.13742 D94 -0.00245 0.00000 0.00007 -0.00009 -0.00002 -0.00247 D95 -0.00019 0.00000 -0.00049 0.00091 0.00042 0.00023 D96 -3.14081 -0.00000 -0.00082 0.00149 0.00066 -3.14015 D97 3.14000 0.00000 -0.00001 0.00013 0.00013 3.14013 D98 -0.00062 0.00000 -0.00034 0.00071 0.00037 -0.00025 D99 0.00043 -0.00000 0.00029 -0.00071 -0.00042 0.00001 D100 -3.14094 -0.00000 -0.00011 0.00009 -0.00002 -3.14096 D101 3.14104 -0.00000 0.00063 -0.00129 -0.00066 3.14038 D102 -0.00033 -0.00000 0.00023 -0.00049 -0.00026 -0.00059 D103 0.00023 0.00000 0.00016 -0.00015 0.00002 0.00024 D104 -3.14109 0.00000 -0.00030 0.00058 0.00028 -3.14081 D105 3.14159 0.00000 0.00057 -0.00095 -0.00038 3.14121 D106 0.00028 -0.00000 0.00010 -0.00022 -0.00012 0.00015 Item Value Threshold Converged? Maximum Force 0.001208 0.000002 NO RMS Force 0.000307 0.000001 NO Maximum Displacement 0.509344 0.000006 NO RMS Displacement 0.077405 0.000004 NO Predicted change in Energy=-3.114646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.163955 5.347830 7.781584 2 9 0 0.219876 7.392287 0.949507 3 9 0 2.619428 10.161768 4.988382 4 8 0 2.568141 5.916887 5.046691 5 1 0 1.626826 5.729241 5.055949 6 7 0 4.928623 6.161169 1.645164 7 7 0 4.789797 8.202615 2.631153 8 7 0 4.634722 7.209954 3.551687 9 7 0 1.762752 7.734112 8.780789 10 7 0 0.113789 9.120040 16.078747 11 6 0 4.966702 7.515893 1.511987 12 6 0 4.708676 6.008213 2.941048 13 6 0 4.272802 7.518716 4.914373 14 6 0 2.755293 7.318643 5.155867 15 6 0 1.962088 8.087645 4.048980 16 6 0 1.376620 7.383516 2.996744 17 6 0 0.779065 8.088009 1.960089 18 6 0 0.704596 9.484836 1.963368 19 6 0 1.314306 10.150283 3.001306 20 6 0 1.942072 9.482243 4.015365 21 6 0 2.361085 7.840864 6.477441 22 6 0 2.073503 7.127281 7.624731 23 6 0 1.803434 5.511996 9.427314 24 6 0 1.621727 6.852122 9.787471 25 6 0 1.296920 7.321805 11.137559 26 6 0 1.178211 6.427171 12.211842 27 6 0 0.873497 6.884075 13.482061 28 6 0 0.681528 8.257490 13.700326 29 6 0 0.798411 9.161907 12.632873 30 6 0 1.103117 8.693112 11.367630 31 6 0 0.369538 8.732161 15.006298 32 1 0 5.137597 8.012595 0.570759 33 1 0 4.602946 5.083056 3.480877 34 1 0 1.421739 6.306056 2.943469 35 1 0 0.140552 9.983348 1.182181 36 1 0 2.308554 8.916547 6.585037 37 1 0 1.730438 4.639462 10.055662 38 1 0 1.326726 5.366610 12.062101 39 1 0 0.784325 6.190074 14.305593 40 1 0 0.650618 10.218925 12.804121 41 1 0 1.196009 9.381248 10.539443 42 1 0 4.555941 8.547365 5.113543 43 1 0 4.808457 6.856827 5.593889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.391652 0.000000 3 F 5.584212 5.453475 0.000000 4 O 2.822557 4.947532 4.245591 0.000000 5 H 2.804116 4.648451 4.542809 0.959880 0.000000 6 N 6.779422 4.916492 5.702129 4.147522 4.766747 7 N 6.447618 4.936470 3.755704 3.999391 4.690586 8 N 5.240631 5.127909 3.852104 2.859688 3.674609 9 N 2.617960 7.989136 4.583640 4.230182 4.232306 10 N 9.342144 15.227944 11.417513 11.746926 11.631374 11 C 7.201648 4.781634 4.959403 4.561146 5.187153 12 C 5.508402 5.102080 5.080211 3.003991 3.748123 13 C 4.169038 5.671187 3.118468 2.342911 3.197413 14 C 3.335892 4.911947 2.851293 1.418402 1.951825 15 C 4.634616 3.622921 2.369928 2.464735 2.586205 16 C 5.259145 2.351449 3.637290 2.788011 2.653215 17 C 6.581513 1.348331 4.105846 4.176324 3.983320 18 C 7.286713 2.375211 3.643561 5.070497 4.951672 19 C 6.829093 3.607520 2.377382 4.865937 4.885165 20 C 5.597053 4.090643 1.366502 3.763954 3.907328 21 C 2.820437 5.945087 2.769591 2.406575 2.649288 22 C 1.788639 6.932877 4.056659 2.890676 2.958492 23 C 1.692736 8.827025 6.479995 4.465263 4.380322 24 C 2.565247 8.964740 5.914424 4.923957 4.862940 25 C 3.988847 10.245066 6.901216 6.378751 6.295322 26 C 4.665175 11.344163 8.258492 7.316534 7.203830 27 C 6.043242 12.559873 9.270067 8.658102 8.538180 28 C 6.759824 12.788475 9.125771 9.160957 9.055986 29 C 6.320356 11.830777 7.921746 8.438735 8.359380 30 C 5.017571 10.536107 6.719446 7.057477 6.992576 31 C 8.177416 14.121298 10.366505 10.580803 10.469372 32 H 8.242542 4.971138 5.520463 5.570284 6.136460 33 H 4.951248 5.563424 5.656875 2.699534 3.428658 34 H 4.987628 2.569096 4.525775 2.426775 2.199397 35 H 8.314704 2.602696 4.545748 6.112587 5.942433 36 H 3.766746 6.200415 2.048542 3.381102 3.600248 37 H 2.420982 9.632336 7.547416 5.236730 5.118152 38 H 4.361666 11.349812 8.643038 7.145620 7.021946 39 H 6.721269 13.421958 10.293317 9.433128 9.299360 40 H 7.158466 12.194560 8.060102 9.075358 9.008019 41 H 4.981081 9.842544 5.783564 6.637384 6.602383 42 H 4.803859 6.121671 2.524290 3.297762 4.065077 43 H 3.749196 6.550731 4.010128 2.490367 3.418129 6 7 8 9 10 6 N 0.000000 7 N 2.271331 0.000000 8 N 2.195714 1.362648 0.000000 9 N 7.963293 6.870264 5.988861 0.000000 10 N 15.500511 14.266902 13.454162 7.609209 0.000000 11 C 1.361786 1.324921 2.089064 7.946597 15.437439 12 C 1.323287 2.217660 1.350011 6.764596 14.261682 13 C 3.600106 2.438872 1.443341 4.614750 12.021017 14 C 4.288140 3.360772 2.473349 3.781245 11.381207 15 C 4.276678 3.165342 2.856679 4.749183 12.214636 16 C 3.992195 3.529072 3.309579 5.807513 13.257038 17 C 4.585927 4.068099 4.262659 6.900351 14.171950 18 C 5.384275 4.333462 4.810794 7.117722 14.132447 19 C 5.551165 4.001182 4.469185 6.280240 13.172779 20 C 5.056369 3.415118 3.553682 5.079112 12.206514 21 C 5.724031 4.563271 3.758658 2.382186 9.943424 22 C 6.696290 5.785363 4.812106 1.342118 8.904041 23 C 8.411308 7.895923 6.739602 2.314616 7.753349 24 C 8.815336 7.941875 6.934780 1.345809 6.855471 25 C 10.229462 9.237692 8.288478 2.437490 5.389692 26 C 11.215660 10.391600 9.357269 3.717782 4.830889 27 C 12.533108 11.611123 10.623810 4.859557 3.509910 28 C 12.952194 11.807095 10.941661 5.064071 2.592914 29 C 12.115809 10.811374 10.049643 4.219846 3.513475 30 C 10.750423 9.495169 8.704077 2.836644 4.832769 31 C 14.349745 13.151553 12.317346 6.457098 1.168761 32 H 2.150765 2.098165 3.127787 8.880975 16.338995 33 H 2.153657 3.238610 2.128313 6.571443 13.969827 34 H 3.742303 3.877923 3.392672 6.019131 13.496842 35 H 6.144023 5.185171 5.788250 8.088847 14.921584 36 H 6.233716 4.722231 4.186255 2.552916 9.746226 37 H 9.125813 8.785162 7.572580 3.347118 7.678977 38 H 11.050681 10.439280 9.314928 4.069667 5.629645 39 H 13.321506 12.505466 11.467877 5.819350 3.489755 40 H 12.620976 11.166359 10.513539 4.857812 3.495556 41 H 10.169047 8.766159 8.085048 2.475302 5.650072 42 H 4.226402 2.517102 2.057734 4.681023 11.844677 43 H 4.011335 3.254121 2.079776 4.494695 11.708727 11 12 13 14 15 11 C 0.000000 12 C 2.093297 0.000000 13 C 3.472425 2.523017 0.000000 14 C 4.266977 3.230844 1.549575 0.000000 15 C 3.973782 3.618742 2.532190 1.563885 0.000000 16 C 3.887250 3.605156 3.476126 2.562569 1.394909 17 C 4.250226 4.552986 4.610650 3.835414 2.400627 18 C 4.716570 5.392163 5.030523 4.369188 2.807705 19 C 4.743214 5.355569 4.397462 3.838849 2.402440 20 C 4.391107 4.569150 3.177413 2.577447 1.395146 21 C 5.616991 4.623404 2.490306 1.474678 2.473363 22 C 6.774014 5.489383 3.512289 2.568414 3.704147 23 C 8.756385 7.124486 5.521896 4.734477 5.965368 24 C 8.950591 7.557442 5.587453 4.791072 5.879850 25 C 10.303232 8.974875 6.900919 6.156907 7.160789 26 C 11.402845 9.929115 8.001313 7.284826 8.366836 27 C 12.666341 11.251164 9.239227 8.547253 9.571658 28 C 12.940954 11.706375 9.520294 8.842495 9.737411 29 C 11.989917 10.916383 8.622453 7.945604 8.728768 30 C 10.651143 9.550708 7.284960 6.573040 7.393718 31 C 14.307679 13.107947 10.888291 10.233321 11.091187 32 H 1.077881 3.133654 4.456318 5.213459 4.710362 33 H 3.150800 1.076341 2.845408 3.349218 4.040350 34 H 4.009939 3.300405 3.671998 2.774599 2.165223 35 H 5.430362 6.305796 6.089265 5.452311 3.889758 36 H 5.896052 5.243820 2.933142 2.189841 2.690484 37 H 9.578185 7.833333 6.417676 5.677705 6.929924 38 H 11.365463 9.748991 8.025019 7.317603 8.486331 39 H 13.525030 12.024412 10.105928 9.427401 10.496953 40 H 12.387383 11.466391 9.091725 8.446128 9.105756 41 H 9.959550 9.025065 6.676608 5.972320 6.662312 42 H 3.768802 3.345199 1.085336 2.180340 2.841251 43 H 4.137793 2.787053 1.089388 2.149563 3.464603 16 17 18 19 20 16 C 0.000000 17 C 1.388538 0.000000 18 C 2.436192 1.398814 0.000000 19 C 2.767473 2.371411 1.375458 0.000000 20 C 2.400413 2.742378 2.396257 1.366998 0.000000 21 C 3.646038 4.792739 5.081679 4.302637 2.988564 22 C 4.687171 5.889545 6.283551 5.575929 4.311686 23 C 6.710961 7.965214 8.526512 7.940185 6.713514 24 C 6.815896 7.969028 8.305956 7.551451 6.351170 25 C 8.141439 9.223947 9.444328 8.613896 7.470565 26 C 9.266714 10.393082 10.705366 9.935495 8.780613 27 C 10.509256 11.585087 11.809860 10.986750 9.874749 28 C 10.761676 11.741866 11.800979 10.883571 9.843143 29 C 9.815905 10.726693 10.674803 9.695881 8.698966 30 C 8.477122 9.432550 9.445941 8.494901 7.441934 31 C 12.126932 13.068521 13.068926 12.125325 11.128167 32 H 4.519523 4.575230 4.874254 5.009473 4.923064 33 H 3.991952 5.095548 6.072531 6.059862 5.169020 34 H 1.079718 2.134344 3.402871 3.846163 3.392325 35 H 3.402885 2.145960 1.084855 2.171355 3.394630 36 H 4.011800 4.941251 4.924984 3.918388 2.656602 37 H 7.581777 8.850757 9.487635 8.961376 7.744837 38 H 9.287147 10.476478 10.923884 10.246057 9.059086 39 H 11.387063 12.490543 12.774676 11.989623 10.865889 40 H 10.234807 11.052164 10.865713 9.825496 8.913628 41 H 7.804862 8.686290 8.590768 7.578187 6.567374 42 H 3.992927 4.941667 5.063133 4.187969 2.985347 43 H 4.335905 5.563841 6.076907 5.456870 4.195320 21 22 23 24 25 21 C 0.000000 22 C 1.381368 0.000000 23 C 3.799520 2.435444 0.000000 24 C 3.532783 2.226490 1.399524 0.000000 25 C 4.808176 3.602899 2.541043 1.465892 0.000000 26 C 6.023377 4.725811 2.997005 2.500973 1.403049 27 C 7.224477 5.983935 4.380451 3.769731 2.422311 28 C 7.427284 6.334653 5.201446 4.262566 2.796782 29 C 6.486635 5.554012 4.960597 3.756231 2.422901 30 C 5.120816 4.171663 3.791407 2.480948 1.403914 31 C 8.803526 7.743815 6.599287 5.686711 4.220935 32 H 6.528967 7.741510 9.788167 9.932563 11.264335 33 H 4.648746 5.267681 6.586454 7.196554 8.635194 34 H 3.965724 4.797230 6.543430 6.868664 8.257750 35 H 6.128685 7.307521 9.525775 9.276285 10.369693 36 H 1.082327 2.082711 4.463704 3.871584 4.928697 37 H 4.842556 3.495191 1.077713 2.231504 2.924620 38 H 6.195180 4.831965 2.681508 2.732712 2.162974 39 H 8.154216 6.868352 5.029511 4.642519 3.402942 40 H 6.971925 6.197495 5.906520 4.623699 3.404179 41 H 4.497782 3.787600 4.071475 2.672672 2.146912 42 H 2.678947 3.805943 5.949654 5.773133 6.957872 43 H 2.781839 3.417227 5.053106 5.267010 6.578706 26 27 28 29 30 26 C 0.000000 27 C 1.383860 0.000000 28 C 2.410881 1.403838 0.000000 29 C 2.792902 2.432135 1.403955 0.000000 30 C 2.419260 2.792160 2.410181 1.383276 0.000000 31 C 3.711593 2.447999 1.424154 2.449850 3.712084 32 H 12.397787 13.643967 13.867302 12.870277 11.546106 33 H 9.474450 10.824793 11.397003 10.717767 9.353191 34 H 9.272363 10.568661 10.957462 10.120720 8.761624 35 H 11.635143 12.705501 12.648130 11.498951 10.311868 36 H 6.255845 7.332072 7.328636 6.238353 4.937226 37 H 2.854815 4.184836 5.241557 5.288024 4.306607 38 H 1.081327 2.127065 3.384856 3.874169 3.405570 39 H 2.143632 1.080645 2.156646 3.410277 3.872783 40 H 3.873829 3.410353 2.156703 1.080951 2.143914 41 H 3.394673 3.872840 3.393922 2.142111 1.080766 42 H 8.141875 9.292956 9.424858 8.428346 7.145407 43 H 7.560462 8.815209 9.203680 8.422657 7.101942 31 32 33 34 35 31 C 0.000000 32 H 15.219624 0.000000 33 H 12.809100 4.163753 0.000000 34 H 12.349290 4.727539 3.450307 0.000000 35 H 13.882511 5.406307 7.014971 4.273879 0.000000 36 H 8.643577 6.707619 5.440193 4.567508 5.918543 37 H 6.565900 10.627800 7.188593 7.311369 10.479671 38 H 4.572904 12.392534 9.189745 9.167390 11.878297 39 H 2.669315 14.523024 11.531775 11.380581 13.675793 40 H 2.671902 13.215748 11.354335 10.636617 11.635512 41 H 4.588809 10.806664 8.938961 8.197962 9.435829 42 H 10.743683 4.610985 3.830045 4.422206 6.083856 43 H 10.574230 5.164878 2.766463 4.335659 7.143363 36 37 38 39 40 36 H 0.000000 37 H 5.538313 0.000000 38 H 6.600323 2.171986 0.000000 39 H 8.328500 4.621844 2.450623 0.000000 40 H 6.566729 6.312721 4.955066 4.301620 0.000000 41 H 4.134130 4.796269 4.295683 4.953480 2.475463 42 H 2.711520 6.905050 8.296234 10.211548 8.785821 43 H 3.387379 5.856477 7.495396 9.619355 8.976568 41 42 43 41 H 0.000000 42 H 6.436218 0.000000 43 H 6.624273 1.775505 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): 0.3500281 0.0571413 0.0541911 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 2810.7205091236 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-4217.chk" B after Tr= 0.023539 -0.006154 0.003121 Rot= 0.999999 -0.000101 0.000078 -0.001171 Ang= -0.14 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= 36771003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1907 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3006 940. EnCoef did 37 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 75 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00555 SCF Done: E(RM06L) = -1754.60338471 A.U. after 22 cycles NFock= 22 Conv=0.17D-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 0.000823395 -0.000594284 -0.001570451 2 9 -0.000061948 0.000930744 0.000964025 3 9 0.002313222 0.003198990 -0.002653505 4 8 0.006573176 0.001280782 -0.000158108 5 1 -0.006882993 -0.000369109 -0.000613302 6 7 0.000070811 -0.001746921 0.000628356 7 7 -0.000544130 0.002845698 0.001561658 8 7 0.000746959 0.002378291 -0.000922952 9 7 -0.000220065 -0.000958527 0.001258228 10 7 0.000080631 -0.000104607 -0.000366989 11 6 -0.001170159 -0.004223292 0.006737878 12 6 0.001203425 0.002788988 -0.005465648 13 6 -0.002238764 -0.000672499 -0.003688457 14 6 -0.001557190 0.001627892 0.000315638 15 6 0.000366737 0.001264780 0.000667188 16 6 -0.000559974 0.001826512 0.000386837 17 6 0.000241450 0.000109493 -0.001252314 18 6 0.001491477 -0.001705241 0.001611816 19 6 -0.000605454 -0.001471403 -0.000525982 20 6 0.000031344 -0.000877151 -0.000512784 21 6 -0.000416423 -0.003627398 0.002779267 22 6 0.000888640 0.000401738 -0.001190701 23 6 -0.000566385 0.002459635 -0.000238334 24 6 0.000022261 0.000230715 0.000210024 25 6 0.000147805 -0.000128002 -0.000361601 26 6 -0.000389647 0.003407369 0.000024503 27 6 0.000197331 0.002492495 -0.002254622 28 6 -0.000128491 0.000125060 0.000512183 29 6 0.000395180 -0.003633534 0.000009646 30 6 0.000022372 -0.002317090 0.001043390 31 6 -0.000302150 0.000332474 0.001263686 32 1 0.000265968 0.000896523 -0.001838750 33 1 -0.000379858 -0.002747869 0.000762639 34 1 0.000354867 -0.002718425 0.000059091 35 1 -0.001165976 0.001051547 -0.001627231 36 1 -0.000652416 -0.000474840 0.001154458 37 1 -0.000333377 -0.002016753 0.001734215 38 1 0.000424359 -0.002759149 -0.000566555 39 1 -0.000313364 -0.001409165 0.002321208 40 1 -0.000424832 0.002453776 0.000722025 41 1 0.000326325 0.001326633 -0.002348165 42 1 0.000390920 0.002794864 -0.000155084 43 1 0.001534941 -0.001669742 0.001583574 ------------------------------------------------------------------- Cartesian Forces: Max 0.006882993 RMS 0.001860779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009217590 RMS 0.001713597 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= 1.21D-03 DEPred=-3.11D-04 R=-3.88D+00 Trust test=-3.88D+00 RLast= 3.18D-01 DXMaxT set to 1.65D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.01011 0.01106 0.01162 0.01220 Eigenvalues --- 0.01393 0.01462 0.01506 0.01570 0.01692 Eigenvalues --- 0.01753 0.01753 0.01800 0.01829 0.01925 Eigenvalues --- 0.02010 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02136 0.02163 0.02172 0.02172 0.02181 Eigenvalues --- 0.02187 0.02209 0.02212 0.02214 0.02262 Eigenvalues --- 0.02283 0.02318 0.02419 0.02445 0.02473 Eigenvalues --- 0.02516 0.03174 0.04430 0.05526 0.06465 Eigenvalues --- 0.07018 0.07486 0.09295 0.12711 0.15141 Eigenvalues --- 0.15983 0.15988 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16078 Eigenvalues --- 0.16819 0.18884 0.19605 0.22003 0.22095 Eigenvalues --- 0.22157 0.22974 0.23474 0.23522 0.23642 Eigenvalues --- 0.23671 0.24117 0.24596 0.24845 0.24937 Eigenvalues --- 0.24976 0.24985 0.24993 0.24999 0.25000 Eigenvalues --- 0.25688 0.26366 0.26569 0.27748 0.31120 Eigenvalues --- 0.34179 0.34403 0.34767 0.34846 0.35037 Eigenvalues --- 0.35137 0.35150 0.35167 0.35301 0.35393 Eigenvalues --- 0.35554 0.35589 0.35639 0.36262 0.37314 Eigenvalues --- 0.39540 0.41400 0.41614 0.41889 0.42289 Eigenvalues --- 0.43457 0.43863 0.44193 0.45133 0.45213 Eigenvalues --- 0.46034 0.46241 0.46669 0.46898 0.48381 Eigenvalues --- 0.48424 0.48982 0.50351 0.51248 0.51648 Eigenvalues --- 0.53126 0.53661 0.54183 0.55384 0.56183 Eigenvalues --- 0.58486 0.62023 1.22428 RFO step: Lambda=-1.21333782D-04 EMin= 2.31212178D-03 Quartic linear search produced a step of -0.82139. Iteration 1 RMS(Cart)= 0.06574284 RMS(Int)= 0.00197553 Iteration 2 RMS(Cart)= 0.00324817 RMS(Int)= 0.00000830 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38004 0.00058 0.00530 -0.00192 0.00338 3.38342 R2 3.19881 0.00198 0.00806 -0.00147 0.00659 3.20540 R3 2.54798 -0.00118 -0.00496 0.00139 -0.00357 2.54441 R4 2.58231 0.00085 -0.00593 0.00276 -0.00317 2.57915 R5 1.81391 0.00682 0.01090 -0.00012 0.01078 1.82469 R6 2.68039 -0.00080 0.00455 -0.00306 0.00149 2.68188 R7 2.57340 -0.00065 -0.00111 -0.00005 -0.00115 2.57225 R8 2.50065 -0.00394 -0.00478 -0.00068 -0.00546 2.49519 R9 2.57503 -0.00250 0.00039 -0.00211 -0.00172 2.57331 R10 2.50374 -0.00004 -0.00093 0.00032 -0.00061 2.50313 R11 2.55115 0.00228 0.00352 0.00030 0.00382 2.55497 R12 2.72752 -0.00137 -0.00346 0.00021 -0.00325 2.72427 R13 2.53624 0.00076 -0.00174 0.00122 -0.00052 2.53572 R14 2.54321 -0.00038 0.00107 -0.00068 0.00039 2.54360 R15 2.20864 -0.00039 -0.00032 0.00002 -0.00030 2.20834 R16 2.03690 0.00206 0.00518 -0.00014 0.00504 2.04194 R17 2.03399 0.00278 0.00632 0.00012 0.00644 2.04043 R18 2.92827 0.00009 -0.00089 0.00074 -0.00015 2.92812 R19 2.05099 0.00272 0.00561 -0.00037 0.00523 2.05622 R20 2.05864 0.00276 0.00655 0.00029 0.00684 2.06549 R21 2.95531 0.00162 -0.00120 0.00162 0.00041 2.95573 R22 2.78674 0.00211 0.00095 0.00021 0.00116 2.78790 R23 2.63600 0.00107 0.00104 0.00067 0.00171 2.63770 R24 2.63644 0.00237 0.00034 0.00043 0.00077 2.63721 R25 2.62396 -0.00022 0.00048 -0.00033 0.00015 2.62411 R26 2.04037 0.00272 0.00544 0.00018 0.00562 2.04600 R27 2.64338 -0.00209 0.00010 -0.00170 -0.00159 2.64178 R28 2.59924 -0.00104 -0.00584 0.00181 -0.00403 2.59521 R29 2.05008 0.00226 0.00492 0.00031 0.00523 2.05531 R30 2.58325 0.00032 -0.00238 0.00110 -0.00129 2.58197 R31 2.61041 0.00040 0.00175 -0.00041 0.00133 2.61174 R32 2.04530 -0.00033 0.00382 -0.00025 0.00358 2.04888 R33 2.64472 -0.00031 -0.00349 0.00120 -0.00229 2.64243 R34 2.03658 0.00267 0.00579 0.00033 0.00612 2.04270 R35 2.77013 -0.00008 -0.00019 -0.00003 -0.00022 2.76992 R36 2.65138 -0.00027 -0.00068 0.00008 -0.00060 2.65078 R37 2.65301 -0.00103 -0.00081 -0.00059 -0.00140 2.65161 R38 2.61512 0.00101 0.00054 0.00062 0.00116 2.61627 R39 2.04341 0.00284 0.00669 0.00016 0.00685 2.05027 R40 2.65287 -0.00062 -0.00048 -0.00035 -0.00082 2.65204 R41 2.04212 0.00270 0.00618 0.00023 0.00641 2.04854 R42 2.65309 -0.00031 -0.00046 -0.00006 -0.00052 2.65258 R43 2.69126 0.00095 0.00112 0.00041 0.00153 2.69279 R44 2.61401 0.00120 0.00092 0.00061 0.00153 2.61554 R45 2.04270 0.00257 0.00605 0.00014 0.00619 2.04889 R46 2.04235 0.00267 0.00572 0.00042 0.00614 2.04849 A1 1.54880 0.00002 -0.00155 0.00081 -0.00077 1.54803 A2 1.89848 -0.00167 -0.01047 0.00106 -0.00942 1.88906 A3 1.78790 -0.00226 -0.00300 -0.00357 -0.00657 1.78133 A4 1.78059 -0.00329 -0.00365 -0.00423 -0.00788 1.77270 A5 1.91418 0.00110 -0.00073 0.00250 0.00177 1.91595 A6 2.10656 -0.00191 -0.00497 -0.00110 -0.00606 2.10050 A7 2.25391 0.00081 0.00466 -0.00095 0.00372 2.25763 A8 1.95224 0.00105 0.00275 0.00017 0.00290 1.95514 A9 2.01449 0.00372 0.00524 0.00474 0.00998 2.02447 A10 2.15107 -0.00192 -0.00330 -0.00218 -0.00548 2.14559 A11 2.11757 -0.00180 -0.00194 -0.00256 -0.00450 2.11307 A12 1.92748 0.00073 0.00212 0.00053 0.00265 1.93013 A13 2.22287 -0.00108 -0.00411 -0.00082 -0.00492 2.21794 A14 2.13282 0.00035 0.00199 0.00028 0.00228 2.13510 A15 1.94451 0.00150 0.00382 -0.00089 0.00292 1.94744 A16 1.88661 -0.00082 -0.00434 -0.00156 -0.00590 1.88071 A17 1.91307 -0.00039 0.00042 0.00053 0.00095 1.91402 A18 1.92757 -0.00069 -0.00132 -0.00055 -0.00187 1.92569 A19 1.88165 0.00002 0.00023 0.00200 0.00223 1.88388 A20 1.91039 0.00039 0.00122 0.00051 0.00173 1.91212 A21 1.81813 0.00289 -0.00037 0.00016 -0.00021 1.81792 A22 1.94395 -0.00253 -0.00502 -0.00214 -0.00715 1.93680 A23 1.96457 -0.00347 -0.00703 -0.00354 -0.01055 1.95402 A24 1.89960 -0.00316 -0.00182 0.00135 -0.00049 1.89911 A25 1.93449 -0.00022 0.00808 -0.00040 0.00765 1.94214 A26 1.90136 0.00615 0.00599 0.00445 0.01042 1.91178 A27 2.09275 -0.00773 -0.00183 -0.00342 -0.00524 2.08750 A28 2.11281 0.00922 -0.00117 0.00553 0.00437 2.11718 A29 2.07190 -0.00157 0.00196 -0.00210 -0.00014 2.07175 A30 2.08024 0.00160 0.00364 0.00010 0.00376 2.08400 A31 2.12164 -0.00109 -0.00033 0.00032 0.00000 2.12165 A32 2.07996 -0.00049 -0.00396 -0.00022 -0.00417 2.07579 A33 2.06718 0.00062 0.00311 -0.00033 0.00277 2.06995 A34 2.08855 -0.00038 0.00004 -0.00061 -0.00058 2.08798 A35 2.12681 -0.00026 -0.00336 0.00084 -0.00251 2.12430 A36 2.05024 -0.00040 -0.00596 0.00163 -0.00432 2.04591 A37 2.07700 0.00022 0.00351 -0.00107 0.00244 2.07943 A38 2.15501 0.00019 0.00231 -0.00053 0.00178 2.15679 A39 2.12577 0.00223 0.01576 -0.00412 0.01162 2.13739 A40 2.06327 0.00498 0.00540 0.00097 0.00638 2.06966 A41 2.10927 -0.00347 0.00628 -0.00458 0.00172 2.11099 A42 2.10943 -0.00163 -0.01238 0.00362 -0.00876 2.10067 A43 2.23577 -0.00251 -0.00059 -0.00227 -0.00285 2.23291 A44 2.04206 0.00262 0.00278 0.00082 0.00360 2.04566 A45 2.00505 -0.00011 -0.00209 0.00145 -0.00064 2.00442 A46 1.96708 -0.00078 -0.00134 -0.00021 -0.00157 1.96552 A47 2.18490 0.00000 -0.00050 -0.00057 -0.00106 2.18385 A48 2.12945 0.00079 0.00211 0.00080 0.00292 2.13237 A49 1.95058 -0.00009 0.00004 -0.00006 -0.00004 1.95054 A50 2.09758 0.00031 0.00149 -0.00008 0.00141 2.09899 A51 2.23499 -0.00021 -0.00155 0.00022 -0.00133 2.23366 A52 2.00583 -0.00018 0.00010 -0.00050 -0.00041 2.00542 A53 2.09689 -0.00067 -0.00323 0.00057 -0.00265 2.09423 A54 2.18046 0.00086 0.00312 -0.00008 0.00304 2.18350 A55 2.11722 0.00135 0.00394 0.00036 0.00431 2.12152 A56 2.08804 -0.00078 -0.00145 -0.00053 -0.00198 2.08606 A57 2.07792 -0.00057 -0.00249 0.00017 -0.00233 2.07560 A58 2.10703 0.00037 0.00156 -0.00009 0.00147 2.10850 A59 2.10336 -0.00037 -0.00198 0.00015 -0.00183 2.10152 A60 2.07279 -0.00000 0.00042 -0.00005 0.00036 2.07315 A61 2.08959 0.00046 0.00197 -0.00013 0.00184 2.09142 A62 2.10091 0.00021 0.00110 0.00020 0.00130 2.10221 A63 2.09269 -0.00067 -0.00307 -0.00007 -0.00314 2.08955 A64 2.09513 -0.00111 -0.00442 0.00019 -0.00423 2.09090 A65 2.09279 0.00045 0.00179 -0.00005 0.00174 2.09454 A66 2.09526 0.00065 0.00263 -0.00014 0.00248 2.09775 A67 2.08916 0.00079 0.00324 -0.00010 0.00313 2.09229 A68 2.09220 -0.00073 -0.00338 0.00001 -0.00337 2.08882 A69 2.10183 -0.00006 0.00015 0.00009 0.00024 2.10207 A70 2.10753 0.00006 0.00015 -0.00003 0.00012 2.10765 A71 2.07656 -0.00053 -0.00331 0.00024 -0.00307 2.07349 A72 2.09909 0.00047 0.00316 -0.00020 0.00296 2.10204 A73 3.14004 0.00005 0.00073 -0.00179 -0.00105 3.13899 A74 3.14185 -0.00001 0.00000 -0.00053 -0.00053 3.14132 D1 -0.01839 0.00024 -0.00041 0.01172 0.01130 -0.00709 D2 3.06039 0.00049 0.00494 0.01207 0.01700 3.07740 D3 0.00911 -0.00021 0.00095 -0.01235 -0.01141 -0.00231 D4 3.14120 -0.00013 -0.00101 -0.00393 -0.00494 3.13626 D5 -2.99635 0.00143 0.00670 -0.00053 0.00618 -2.99018 D6 -0.95148 -0.00187 0.00193 0.00012 0.00204 -0.94944 D7 1.18988 0.00174 0.00094 0.00175 0.00269 1.19258 D8 0.00295 0.00007 0.00003 0.00268 0.00271 0.00566 D9 3.13428 0.00010 0.00059 0.00149 0.00208 3.13636 D10 -0.01167 -0.00009 -0.00095 -0.00254 -0.00348 -0.01515 D11 3.13681 -0.00015 -0.00341 -0.00054 -0.00394 3.13287 D12 -0.01358 -0.00005 -0.00136 -0.00008 -0.00144 -0.01502 D13 -3.02738 -0.00013 0.00567 -0.00340 0.00230 -3.02509 D14 0.00659 0.00000 0.00086 -0.00165 -0.00079 0.00579 D15 -3.12496 -0.00003 0.00032 -0.00049 -0.00017 -3.12513 D16 0.01673 0.00014 0.00158 0.00181 0.00339 0.02012 D17 -3.13133 0.00018 0.00387 -0.00008 0.00380 -3.12753 D18 3.01656 -0.00003 -0.00726 0.00551 -0.00173 3.01482 D19 -0.13150 0.00001 -0.00497 0.00363 -0.00133 -0.13283 D20 1.72685 -0.00046 -0.01357 0.00174 -0.01183 1.71502 D21 -0.39408 0.00001 -0.01144 0.00401 -0.00742 -0.40150 D22 -2.47517 0.00025 -0.01059 0.00402 -0.00657 -2.48175 D23 -1.25940 -0.00052 -0.00432 -0.00257 -0.00688 -1.26628 D24 2.90286 -0.00005 -0.00219 -0.00029 -0.00248 2.90038 D25 0.82177 0.00020 -0.00134 -0.00029 -0.00163 0.82014 D26 0.02265 -0.00017 -0.00022 -0.00762 -0.00784 0.01481 D27 -3.05841 -0.00038 -0.00528 -0.00790 -0.01320 -3.07160 D28 -0.01598 0.00000 0.00097 -0.00201 -0.00104 -0.01702 D29 3.12921 0.00010 0.00193 0.00155 0.00347 3.13268 D30 1.18415 0.00024 -0.00436 0.03087 0.02651 1.21066 D31 -0.89122 0.00314 0.00251 0.03262 0.03513 -0.85608 D32 -2.98194 -0.00229 -0.00872 0.02653 0.01782 -2.96413 D33 -3.00210 -0.00028 -0.00820 0.02794 0.01975 -2.98235 D34 1.20572 0.00263 -0.00133 0.02970 0.02837 1.23409 D35 -0.88501 -0.00281 -0.01255 0.02361 0.01105 -0.87396 D36 -0.91562 -0.00020 -0.00734 0.02946 0.02212 -0.89350 D37 -2.99099 0.00271 -0.00047 0.03122 0.03075 -2.96024 D38 1.20147 -0.00273 -0.01169 0.02513 0.01343 1.21490 D39 -0.18064 0.00168 0.09580 -0.01214 0.08364 -0.09700 D40 3.07728 0.00266 0.10566 -0.01214 0.09353 -3.11238 D41 1.81411 0.00193 0.09155 -0.01234 0.07920 1.89330 D42 -1.21115 0.00292 0.10141 -0.01233 0.08908 -1.12207 D43 -2.35790 0.00346 0.10396 -0.00933 0.09464 -2.26327 D44 0.90003 0.00445 0.11382 -0.00932 0.10452 1.00454 D45 0.20963 0.00099 0.00929 -0.00235 0.00694 0.21657 D46 -2.95984 0.00109 0.01500 -0.00262 0.01239 -2.94745 D47 -1.81877 -0.00029 0.00896 -0.00007 0.00891 -1.80987 D48 1.29494 -0.00020 0.01468 -0.00033 0.01436 1.30930 D49 2.37474 -0.00016 0.00232 -0.00431 -0.00201 2.37273 D50 -0.79473 -0.00007 0.00803 -0.00457 0.00344 -0.79129 D51 -3.04200 -0.00041 0.00617 -0.00142 0.00474 -3.03726 D52 0.04349 0.00001 -0.00608 0.00273 -0.00336 0.04013 D53 -0.01403 -0.00064 -0.00368 -0.00091 -0.00457 -0.01860 D54 3.07146 -0.00022 -0.01593 0.00324 -0.01267 3.05879 D55 -0.01615 0.00181 0.00804 0.00044 0.00848 -0.00767 D56 3.07301 -0.00086 -0.00471 0.00051 -0.00422 3.06879 D57 -3.04277 0.00320 0.01805 0.00054 0.01861 -3.02415 D58 0.04639 0.00053 0.00531 0.00061 0.00592 0.05231 D59 3.13953 0.00059 0.00482 0.00334 0.00816 -3.13550 D60 -0.04072 0.00014 -0.00099 0.00049 -0.00051 -0.04123 D61 0.05268 0.00020 0.01664 -0.00073 0.01592 0.06860 D62 -3.12756 -0.00025 0.01082 -0.00358 0.00724 -3.12032 D63 -3.11855 -0.00004 -0.00248 -0.00245 -0.00493 -3.12348 D64 0.06812 -0.00031 0.00060 -0.00308 -0.00247 0.06565 D65 0.06216 0.00039 0.00333 0.00043 0.00376 0.06592 D66 -3.03436 0.00012 0.00641 -0.00020 0.00622 -3.02814 D67 -0.02929 -0.00047 -0.00159 -0.00078 -0.00237 -0.03166 D68 3.06504 -0.00019 -0.00480 -0.00014 -0.00494 3.06010 D69 3.06332 -0.00251 -0.01593 0.00049 -0.01542 3.04791 D70 -0.02445 -0.00003 -0.00278 0.00025 -0.00255 -0.02700 D71 0.03358 0.00015 0.00334 0.00155 0.00489 0.03847 D72 3.10683 0.00036 0.00905 0.00189 0.01094 3.11777 D73 -3.08063 0.00002 -0.00232 0.00181 -0.00051 -3.08114 D74 -0.00738 0.00023 0.00339 0.00215 0.00554 -0.00184 D75 0.00165 0.00017 -0.00135 0.01119 0.00985 0.01150 D76 3.13945 0.00007 -0.00238 0.00744 0.00506 -3.13868 D77 -3.12952 0.00007 0.00078 0.00195 0.00274 -3.12678 D78 0.00828 -0.00003 -0.00025 -0.00180 -0.00205 0.00623 D79 -3.11262 -0.00003 -0.00197 -0.00059 -0.00257 -3.11519 D80 0.02592 0.00001 -0.00089 -0.00032 -0.00121 0.02472 D81 0.03295 0.00007 -0.00090 0.00334 0.00244 0.03539 D82 -3.11169 0.00011 0.00018 0.00362 0.00380 -3.10789 D83 3.13952 0.00004 0.00139 0.00004 0.00143 3.14095 D84 0.00144 0.00003 0.00114 0.00005 0.00119 0.00264 D85 0.00096 0.00000 0.00031 -0.00023 0.00008 0.00104 D86 -3.13712 -0.00001 0.00006 -0.00022 -0.00016 -3.13728 D87 -3.13933 -0.00005 -0.00138 -0.00026 -0.00163 -3.14096 D88 0.00173 -0.00003 -0.00116 0.00001 -0.00116 0.00057 D89 -0.00072 -0.00001 -0.00031 0.00001 -0.00030 -0.00101 D90 3.14035 0.00001 -0.00009 0.00027 0.00018 3.14052 D91 -0.00072 0.00001 0.00002 0.00024 0.00025 -0.00046 D92 -3.14061 -0.00001 -0.00022 0.00005 -0.00017 -3.14078 D93 3.13742 0.00002 0.00026 0.00023 0.00048 3.13790 D94 -0.00247 0.00000 0.00002 0.00004 0.00006 -0.00242 D95 0.00023 -0.00002 -0.00034 -0.00003 -0.00037 -0.00015 D96 -3.14015 -0.00002 -0.00055 -0.00009 -0.00064 -3.14079 D97 3.14013 0.00000 -0.00010 0.00015 0.00005 3.14018 D98 -0.00025 -0.00001 -0.00031 0.00009 -0.00022 -0.00046 D99 0.00001 0.00001 0.00034 -0.00018 0.00016 0.00017 D100 -3.14096 -0.00001 0.00001 -0.00018 -0.00016 -3.14113 D101 3.14038 0.00002 0.00054 -0.00012 0.00043 3.14081 D102 -0.00059 -0.00000 0.00022 -0.00012 0.00010 -0.00049 D103 0.00024 0.00001 -0.00001 0.00019 0.00018 0.00042 D104 -3.14081 -0.00002 -0.00023 -0.00007 -0.00030 -3.14112 D105 3.14121 0.00002 0.00032 0.00019 0.00050 -3.14147 D106 0.00015 -0.00000 0.00010 -0.00008 0.00002 0.00018 Item Value Threshold Converged? Maximum Force 0.009218 0.000002 NO RMS Force 0.001714 0.000001 NO Maximum Displacement 0.405919 0.000006 NO RMS Displacement 0.066324 0.000004 NO Predicted change in Energy=-2.010375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201314 5.352970 7.785196 2 9 0 0.057034 7.332193 1.077488 3 9 0 2.834231 10.175185 4.813204 4 8 0 2.571607 5.932042 5.065956 5 1 0 1.621002 5.763034 5.077953 6 7 0 4.907449 6.216724 1.611815 7 7 0 4.787329 8.242877 2.645280 8 7 0 4.639717 7.229619 3.542967 9 7 0 1.786240 7.732405 8.795109 10 7 0 0.057337 9.112170 16.075673 11 6 0 4.947446 7.573747 1.513384 12 6 0 4.699967 6.039764 2.903748 13 6 0 4.292701 7.514844 4.912818 14 6 0 2.774869 7.333039 5.165926 15 6 0 1.983129 8.094401 4.052422 16 6 0 1.307243 7.370085 3.069144 17 6 0 0.710882 8.046368 2.013086 18 6 0 0.726629 9.441871 1.931565 19 6 0 1.426470 10.119837 2.899347 20 6 0 2.057613 9.482585 3.930072 21 6 0 2.386924 7.853583 6.490697 22 6 0 2.103828 7.134551 7.636550 23 6 0 1.814562 5.507800 9.429466 24 6 0 1.635305 6.845242 9.796068 25 6 0 1.297610 7.311823 11.143943 26 6 0 1.163376 6.419128 12.217598 27 6 0 0.844657 6.876856 13.484748 28 6 0 0.653015 8.249822 13.703315 29 6 0 0.785794 9.151374 12.635654 30 6 0 1.104687 8.682665 11.372994 31 6 0 0.325831 8.725197 15.006191 32 1 0 5.109419 8.090394 0.578277 33 1 0 4.593294 5.099162 3.423116 34 1 0 1.285568 6.287635 3.076962 35 1 0 0.157157 9.932990 1.145797 36 1 0 2.330162 8.930477 6.602978 37 1 0 1.731510 4.629857 10.054584 38 1 0 1.311215 5.354682 12.068523 39 1 0 0.743100 6.181851 14.310457 40 1 0 0.637744 10.211725 12.806779 41 1 0 1.209889 9.370886 10.542108 42 1 0 4.591217 8.539605 5.124301 43 1 0 4.828926 6.832932 5.577742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.314957 0.000000 3 F 5.699743 5.454448 0.000000 4 O 2.804765 4.918473 4.258769 0.000000 5 H 2.798942 4.572961 4.583567 0.965587 0.000000 6 N 6.795577 5.005627 5.496956 4.179508 4.797987 7 N 6.438771 5.065867 3.499757 4.013609 4.700335 8 N 5.240622 5.204814 3.680983 2.877547 3.690487 9 N 2.618000 7.919090 4.787591 4.214818 4.209866 10 N 9.352018 15.103439 11.648363 11.732376 11.602224 11 C 7.197827 4.915738 4.703399 4.578272 5.200968 12 C 5.526616 5.153875 4.922266 3.035896 3.779388 13 C 4.159105 5.716991 3.035534 2.343262 3.199075 14 C 3.333198 4.909374 2.864565 1.419190 1.950401 15 C 4.636448 3.625056 2.373357 2.459544 2.572571 16 C 5.206656 2.351840 3.638959 2.766558 2.591597 17 C 6.541638 1.346442 4.108666 4.153636 3.928784 18 C 7.291008 2.372456 3.644665 5.054429 4.922754 19 C 6.869856 3.600762 2.376489 4.852129 4.875028 20 C 5.651225 4.094354 1.364827 3.763081 3.917055 21 C 2.821921 5.916339 2.898948 2.399232 2.636831 22 C 1.790428 6.873843 4.213101 2.876248 2.942890 23 C 1.696224 8.727706 6.643348 4.448969 4.363287 24 C 2.567265 8.873652 6.111864 4.907602 4.840660 25 C 3.991863 10.142630 7.116059 6.361509 6.268936 26 C 4.675490 11.232085 8.469048 7.305228 7.184317 27 C 6.053730 12.440570 9.488575 8.645872 8.515721 28 C 6.768539 12.673150 9.354079 9.146424 9.028731 29 C 6.321275 11.723127 8.150767 8.417455 8.324497 30 C 5.016149 10.436416 6.946206 7.035376 6.958330 31 C 8.187315 14.000767 10.596770 10.566622 10.441350 32 H 8.239553 5.133291 5.239984 5.589117 6.150833 33 H 4.981338 5.573693 5.549113 2.734928 3.466083 34 H 4.886682 2.568714 4.530556 2.395087 2.095636 35 H 8.320864 2.603620 4.547005 6.099574 5.915507 36 H 3.769986 6.184874 2.237560 3.378068 3.586266 37 H 2.427701 9.523378 7.709651 5.223778 5.105208 38 H 4.374834 11.237720 8.842877 7.138479 7.009335 39 H 6.737394 13.300581 10.512724 9.426911 9.283601 40 H 7.160206 12.091534 8.289941 9.054052 8.971755 41 H 4.972639 9.750096 6.008804 6.608189 6.560685 42 H 4.790265 6.196237 2.420517 3.298729 4.066162 43 H 3.737310 6.578184 3.966608 2.483751 3.418369 6 7 8 9 10 6 N 0.000000 7 N 2.277668 0.000000 8 N 2.197040 1.361736 0.000000 9 N 7.977402 6.862034 5.998343 0.000000 10 N 15.527729 14.265482 13.476310 7.609170 0.000000 11 C 1.361175 1.324598 2.081425 7.939894 15.438270 12 C 1.320399 2.219943 1.352030 6.786971 14.300116 13 C 3.599952 2.432369 1.441619 4.626214 12.045708 14 C 4.292524 3.351337 2.474338 3.782571 11.383008 15 C 4.246632 3.140961 2.839869 4.760555 12.218965 16 C 4.051608 3.612814 3.368920 5.757377 13.182069 17 C 4.595628 4.129856 4.294574 6.873922 14.118053 18 C 5.289902 4.293747 4.775242 7.152153 14.163773 19 C 5.386023 3.857836 4.369504 6.370971 13.285537 20 C 4.915458 3.261736 3.448618 5.177389 12.314786 21 C 5.730256 4.549805 3.762116 2.384496 9.943982 22 C 6.708214 5.774283 4.816347 1.341845 8.906060 23 C 8.437073 7.895770 6.752557 2.313456 7.762177 24 C 8.836513 7.938666 6.948058 1.346016 6.860203 25 C 10.251421 9.234299 8.303690 2.435707 5.394580 26 C 11.249075 10.396556 9.380356 3.718345 4.833274 27 C 12.566169 11.614851 10.647344 4.859142 3.511324 28 C 12.978369 11.805624 10.962084 5.063833 2.593561 29 C 12.129519 10.800242 10.060955 4.214754 3.516521 30 C 10.762085 9.483051 8.713042 2.830724 4.837004 31 C 14.376821 13.150275 12.339039 6.457242 1.168601 32 H 2.149332 2.097496 3.122649 8.870625 16.332080 33 H 2.151383 3.244322 2.134330 6.608467 14.027343 34 H 3.907647 4.033813 3.514941 5.919057 13.358632 35 H 6.049221 5.152031 5.757429 8.124559 14.952756 36 H 6.238475 4.708911 4.194119 2.556690 9.743239 37 H 9.158880 8.791458 7.590624 3.348892 7.690741 38 H 11.091382 10.450960 9.342345 4.073630 5.634552 39 H 13.364076 12.517188 11.498708 5.823352 3.488986 40 H 12.630029 11.151300 10.522688 4.853820 3.497366 41 H 10.167144 8.742447 8.083113 2.463494 5.658238 42 H 4.222953 2.504407 2.054029 4.689808 11.866610 43 H 4.014281 3.254076 2.081699 4.518677 11.754554 11 12 13 14 15 11 C 0.000000 12 C 2.085057 0.000000 13 C 3.462415 2.525489 0.000000 14 C 4.256653 3.239755 1.549493 0.000000 15 C 3.937635 3.594746 2.531855 1.564103 0.000000 16 C 3.963955 3.647970 3.511844 2.559648 1.395812 17 C 4.292033 4.553300 4.639008 3.835269 2.404123 18 C 4.634658 5.320422 5.031716 4.370762 2.809359 19 C 4.560782 5.230946 4.365241 3.836901 2.396214 20 C 4.223172 4.459641 3.135827 2.581151 1.395554 21 C 5.604304 4.637490 2.497284 1.475291 2.483190 22 C 6.765517 5.507987 3.514897 2.567815 3.712392 23 C 8.760563 7.154967 5.528970 4.736186 5.969215 24 C 8.950076 7.585844 5.599665 4.793200 5.888196 25 C 10.302309 9.005275 6.916552 6.157875 7.167429 26 C 11.411947 9.969915 8.022037 7.290969 8.375479 27 C 12.674072 11.292551 9.261427 8.551995 9.578482 28 C 12.941933 11.742778 9.542554 8.844759 9.743362 29 C 11.979697 10.941338 8.638218 7.941007 8.730560 30 C 10.639944 9.572831 7.298021 6.568005 7.396519 31 C 14.308774 13.145865 10.912250 10.235561 11.096378 32 H 1.080548 3.127387 4.448205 5.202906 4.673691 33 H 3.145802 1.079747 2.853961 3.366640 4.022493 34 H 4.184281 3.427764 3.730852 2.770318 2.168529 35 H 5.352384 6.235762 6.094309 5.456519 3.893976 36 H 5.881740 5.258945 2.951646 2.194240 2.706435 37 H 9.589621 7.869817 6.428110 5.682848 6.934863 38 H 11.382328 9.795207 8.047339 7.328166 8.497965 39 H 13.541750 12.074353 10.133714 9.437996 10.508226 40 H 12.372277 11.488122 9.107496 8.440188 9.106695 41 H 9.935637 9.034465 6.681131 5.958633 6.659079 42 H 3.754798 3.345428 1.088104 2.180975 2.854690 43 H 4.133021 2.792130 1.093008 2.153799 3.466478 16 17 18 19 20 16 C 0.000000 17 C 1.388619 0.000000 18 C 2.433823 1.397971 0.000000 19 C 2.757568 2.365755 1.373324 0.000000 20 C 2.401439 2.747951 2.401501 1.366318 0.000000 21 C 3.620291 4.784902 5.105382 4.353869 3.052687 22 C 4.642330 5.864730 6.306129 5.640198 4.387867 23 C 6.646742 7.916131 8.536922 8.003996 6.789795 24 C 6.755339 7.929191 8.331782 7.637496 6.445451 25 C 8.075015 9.179126 9.472647 8.710620 7.571641 26 C 9.198872 10.343343 10.729875 10.029669 8.880739 27 C 10.437532 11.531899 11.835087 11.086305 9.977621 28 C 10.690536 11.692143 11.832181 10.991856 9.950321 29 C 9.744897 10.680150 10.708194 9.805308 8.804225 30 C 8.409389 9.389773 9.479446 8.600680 7.546193 31 C 12.053738 13.016523 13.100386 12.236507 11.236242 32 H 4.602152 4.626851 4.781917 4.803136 4.741967 33 H 4.010052 5.074183 6.002911 5.959051 5.089310 34 H 1.082695 2.134300 3.401992 3.838902 3.395814 35 H 3.404474 2.148986 1.087624 2.172788 3.400997 36 H 3.996145 4.946800 4.965375 3.993509 2.742906 37 H 7.515665 8.796586 9.494667 9.023876 7.820803 38 H 9.222293 10.426763 10.945537 10.334107 9.155931 39 H 11.318008 12.437958 12.800976 12.090830 10.971563 40 H 10.165859 11.008993 10.902791 9.939202 9.019069 41 H 7.736787 8.645668 8.624386 7.682423 6.667093 42 H 4.046719 4.997994 5.093397 4.178896 2.955426 43 H 4.357046 5.580098 6.077007 5.436382 4.173207 21 22 23 24 25 21 C 0.000000 22 C 1.382074 0.000000 23 C 3.803506 2.438143 0.000000 24 C 3.536546 2.228616 1.398313 0.000000 25 C 4.809657 3.603223 2.541883 1.465777 0.000000 26 C 6.029273 4.730992 3.004704 2.503617 1.402733 27 C 7.228370 5.987766 4.388661 3.772597 2.423579 28 C 7.428681 6.336744 5.208998 4.266652 2.801023 29 C 6.481387 5.549399 4.961213 3.755418 2.423036 30 C 5.115499 4.166047 3.789589 2.478785 1.403172 31 C 8.804627 7.746163 6.608163 5.691602 4.225984 32 H 6.513430 7.730875 9.791293 9.929126 11.259189 33 H 4.675998 5.300310 6.630579 7.239683 8.681508 34 H 3.913920 4.709211 6.422016 6.751269 8.131746 35 H 6.153353 7.331484 9.536691 9.303026 10.398753 36 H 1.084219 2.084430 4.468735 3.876449 4.930169 37 H 4.850079 3.501285 1.080950 2.232490 2.927100 38 H 6.205949 4.841338 2.690989 2.736943 2.164587 39 H 8.163669 6.877518 5.042465 4.649282 3.407511 40 H 6.965153 6.192710 5.909150 4.625226 3.407327 41 H 4.483475 3.773935 4.065345 2.667665 2.147007 42 H 2.682642 3.804297 5.952823 5.782187 6.970751 43 H 2.799748 3.428677 5.067361 5.290902 6.609245 26 27 28 29 30 26 C 0.000000 27 C 1.384473 0.000000 28 C 2.412315 1.403402 0.000000 29 C 2.789714 2.428551 1.403683 0.000000 30 C 2.416692 2.790711 2.412832 1.384085 0.000000 31 C 3.714254 2.449558 1.424962 2.452069 3.715986 32 H 12.403152 13.646899 13.861875 12.853005 11.528858 33 H 9.531504 10.883424 11.451417 10.760499 9.392148 34 H 9.142399 10.433772 10.824495 9.990964 8.636726 35 H 11.659523 12.730370 12.679518 11.533556 10.346820 36 H 6.260369 7.333679 7.327407 6.231135 4.931151 37 H 2.864070 4.195419 5.251718 5.291542 4.307710 38 H 1.084955 2.130818 3.389338 3.874607 3.406155 39 H 2.147787 1.084039 2.157137 3.409524 3.874727 40 H 3.873915 3.409371 2.157098 1.084227 2.147510 41 H 3.394453 3.874625 3.400019 2.147319 1.084015 42 H 8.158516 9.311204 9.444199 8.442507 7.156991 43 H 7.595735 8.854213 9.245039 8.457908 7.132770 31 32 33 34 35 31 C 0.000000 32 H 15.213494 0.000000 33 H 12.865730 4.160163 0.000000 34 H 12.213489 4.910723 3.531762 0.000000 35 H 13.913941 5.314334 6.944882 4.276835 0.000000 36 H 8.641382 6.687827 5.469211 4.528640 5.958843 37 H 6.577701 10.638889 7.237847 7.185701 10.486576 38 H 4.578346 12.407104 9.250968 9.039869 11.899525 39 H 2.669600 14.535475 11.598725 11.247084 13.701192 40 H 2.672915 13.192125 11.394640 10.511303 11.674209 41 H 4.596359 10.776080 8.965216 8.077163 9.471793 42 H 10.764744 4.597462 3.838058 4.493360 6.118080 43 H 10.618578 5.162803 2.775589 4.371114 7.146882 36 37 38 39 40 36 H 0.000000 37 H 5.546828 0.000000 38 H 6.610351 2.181277 0.000000 39 H 8.335403 4.636604 2.456264 0.000000 40 H 6.556906 6.318873 4.958776 4.302561 0.000000 41 H 4.118946 4.794489 4.297687 4.958659 2.482558 42 H 2.729768 6.911710 8.314106 10.234865 8.800363 43 H 3.419741 5.872788 7.529260 9.663240 9.013391 41 42 43 41 H 0.000000 42 H 6.440266 0.000000 43 H 6.647072 1.781810 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): 0.3476962 0.0569048 0.0542704 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 2810.4669133929 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= 0.043257 -0.020624 0.012179 Rot= 0.999999 0.000352 -0.000052 -0.001613 Ang= 0.19 deg. B after Tr= 0.018799 -0.014173 0.008984 Rot= 1.000000 0.000452 -0.000123 -0.000404 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2106. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2072 685. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3276 1773. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60464235 A.U. after 19 cycles NFock= 19 Conv=0.63D-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 -0.000541122 -0.000067847 -0.000101014 2 9 -0.000015953 0.000046654 -0.000001595 3 9 0.000334636 -0.000568766 0.000479971 4 8 0.001190444 -0.000080761 -0.000354769 5 1 -0.001018266 -0.000055411 -0.000104201 6 7 -0.000251945 0.000448003 0.000105752 7 7 -0.000014254 -0.000501356 -0.000001387 8 7 0.000128820 0.000030204 0.000450555 9 7 -0.000156418 -0.000164282 0.000332390 10 7 0.000027589 0.000025072 -0.000099645 11 6 0.000141641 -0.000227597 -0.000204208 12 6 0.000308682 0.000380070 -0.000047984 13 6 -0.000427819 0.000217015 -0.000522600 14 6 -0.000294840 -0.000099655 -0.000124407 15 6 0.000228285 0.000560567 0.000518221 16 6 -0.000275270 0.000184454 0.000017672 17 6 0.000036909 0.000157799 -0.000010147 18 6 0.000201623 -0.000407867 0.000145284 19 6 -0.000119916 0.000014075 -0.000033053 20 6 -0.000058822 -0.000497415 -0.000066241 21 6 0.000067576 -0.000123876 0.000082113 22 6 0.000432966 -0.000055291 -0.000134277 23 6 0.000549333 0.000324543 0.000010323 24 6 -0.000348012 0.000181779 -0.000136466 25 6 -0.000031055 -0.000055303 -0.000036993 26 6 -0.000049339 0.000516397 0.000017387 27 6 0.000034264 0.000343609 -0.000367938 28 6 -0.000011801 0.000087801 0.000015734 29 6 0.000081837 -0.000539764 -0.000012671 30 6 -0.000017486 -0.000281860 0.000179040 31 6 -0.000081599 -0.000036243 0.000251565 32 1 0.000065107 0.000184756 -0.000395425 33 1 -0.000099885 -0.000429364 0.000203417 34 1 0.000038881 -0.000299519 -0.000130789 35 1 -0.000169700 0.000160632 -0.000250418 36 1 -0.000028850 0.000534739 -0.000117144 37 1 -0.000010849 -0.000277516 0.000286351 38 1 0.000077508 -0.000407404 -0.000084613 39 1 -0.000047251 -0.000205248 0.000332161 40 1 -0.000065657 0.000359988 0.000102145 41 1 0.000045347 0.000184317 -0.000328556 42 1 0.000066270 0.000631200 -0.000126585 43 1 0.000078390 -0.000191328 0.000263043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190444 RMS 0.000289896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001670184 RMS 0.000282331 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= -4.89D-05 DEPred=-2.01D-04 R= 2.43D-01 Trust test= 2.43D-01 RLast= 1.28D-01 DXMaxT set to 1.65D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00997 0.01081 0.01157 0.01218 Eigenvalues --- 0.01390 0.01485 0.01569 0.01615 0.01679 Eigenvalues --- 0.01753 0.01763 0.01799 0.01829 0.01976 Eigenvalues --- 0.02014 0.02044 0.02051 0.02122 0.02127 Eigenvalues --- 0.02132 0.02170 0.02172 0.02172 0.02182 Eigenvalues --- 0.02191 0.02209 0.02213 0.02223 0.02263 Eigenvalues --- 0.02292 0.02319 0.02431 0.02447 0.02477 Eigenvalues --- 0.02521 0.03349 0.04428 0.05508 0.06351 Eigenvalues --- 0.07121 0.07613 0.09326 0.12695 0.14303 Eigenvalues --- 0.15980 0.15987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16012 0.16115 Eigenvalues --- 0.16654 0.18123 0.19151 0.22003 0.22128 Eigenvalues --- 0.22276 0.22978 0.23476 0.23527 0.23639 Eigenvalues --- 0.23739 0.24090 0.24613 0.24848 0.24921 Eigenvalues --- 0.24975 0.24994 0.24999 0.25000 0.25268 Eigenvalues --- 0.25997 0.26408 0.26773 0.27743 0.34127 Eigenvalues --- 0.34250 0.34717 0.34846 0.34912 0.35038 Eigenvalues --- 0.35138 0.35164 0.35261 0.35307 0.35447 Eigenvalues --- 0.35591 0.35628 0.36260 0.36893 0.38819 Eigenvalues --- 0.39467 0.41321 0.41428 0.41731 0.42272 Eigenvalues --- 0.43735 0.44151 0.44587 0.45132 0.45219 Eigenvalues --- 0.45853 0.46657 0.46671 0.47789 0.48415 Eigenvalues --- 0.48672 0.49538 0.50783 0.51283 0.51648 Eigenvalues --- 0.53155 0.53672 0.54602 0.55806 0.56230 Eigenvalues --- 0.58575 0.62323 1.22439 RFO step: Lambda=-4.66475565D-05 EMin= 2.98980842D-03 Quartic linear search produced a step of -0.35549. Iteration 1 RMS(Cart)= 0.02400933 RMS(Int)= 0.00017068 Iteration 2 RMS(Cart)= 0.00037301 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38342 0.00007 0.00109 -0.00151 -0.00042 3.38300 R2 3.20540 0.00023 0.00114 -0.00127 -0.00012 3.20527 R3 2.54441 -0.00002 -0.00088 0.00127 0.00039 2.54480 R4 2.57915 0.00021 -0.00144 0.00240 0.00096 2.58011 R5 1.82469 0.00101 0.00088 -0.00006 0.00083 1.82552 R6 2.68188 0.00014 0.00144 -0.00212 -0.00068 2.68120 R7 2.57225 -0.00029 -0.00007 -0.00022 -0.00029 2.57196 R8 2.49519 0.00017 -0.00013 0.00012 -0.00001 2.49519 R9 2.57331 0.00005 0.00078 -0.00129 -0.00051 2.57280 R10 2.50313 0.00014 -0.00019 0.00039 0.00021 2.50334 R11 2.55497 -0.00005 0.00017 -0.00017 -0.00000 2.55497 R12 2.72427 -0.00001 -0.00034 0.00041 0.00007 2.72434 R13 2.53572 0.00022 -0.00057 0.00109 0.00052 2.53625 R14 2.54360 -0.00025 0.00032 -0.00074 -0.00042 2.54319 R15 2.20834 -0.00009 -0.00003 0.00001 -0.00003 2.20831 R16 2.04194 0.00044 0.00045 0.00010 0.00054 2.04248 R17 2.04043 0.00048 0.00045 0.00021 0.00066 2.04108 R18 2.92812 0.00009 -0.00033 0.00071 0.00038 2.92850 R19 2.05622 0.00059 0.00057 0.00011 0.00067 2.05689 R20 2.06549 0.00032 0.00040 0.00009 0.00049 2.06598 R21 2.95573 -0.00089 -0.00067 -0.00066 -0.00133 2.95440 R22 2.78790 0.00030 -0.00000 0.00041 0.00041 2.78831 R23 2.63770 0.00018 -0.00016 0.00052 0.00036 2.63806 R24 2.63721 -0.00123 -0.00013 -0.00122 -0.00135 2.63587 R25 2.62411 0.00007 0.00015 -0.00013 0.00002 2.62413 R26 2.04600 0.00030 0.00036 0.00005 0.00041 2.04640 R27 2.64178 -0.00007 0.00061 -0.00108 -0.00047 2.64131 R28 2.59521 0.00014 -0.00110 0.00177 0.00067 2.59588 R29 2.05531 0.00034 0.00027 0.00027 0.00054 2.05585 R30 2.58197 0.00007 -0.00057 0.00091 0.00033 2.58230 R31 2.61174 0.00025 0.00028 -0.00014 0.00014 2.61189 R32 2.04888 0.00052 0.00038 0.00035 0.00074 2.04961 R33 2.64243 -0.00001 -0.00070 0.00103 0.00033 2.64276 R34 2.04270 0.00039 0.00033 0.00026 0.00059 2.04329 R35 2.76992 -0.00003 -0.00000 -0.00004 -0.00005 2.76987 R36 2.65078 -0.00008 -0.00008 0.00002 -0.00007 2.65072 R37 2.65161 -0.00011 0.00015 -0.00042 -0.00028 2.65133 R38 2.61627 0.00010 -0.00018 0.00044 0.00026 2.61653 R39 2.05027 0.00042 0.00046 0.00014 0.00060 2.05086 R40 2.65204 -0.00007 0.00009 -0.00026 -0.00017 2.65187 R41 2.04854 0.00039 0.00040 0.00017 0.00057 2.04911 R42 2.65258 -0.00006 -0.00002 -0.00007 -0.00008 2.65249 R43 2.69279 0.00015 -0.00006 0.00033 0.00028 2.69306 R44 2.61554 0.00013 -0.00014 0.00043 0.00029 2.61583 R45 2.04889 0.00038 0.00042 0.00011 0.00053 2.04942 R46 2.04849 0.00037 0.00029 0.00031 0.00060 2.04909 A1 1.54803 0.00005 -0.00040 0.00072 0.00033 1.54836 A2 1.88906 -0.00021 -0.00118 0.00088 -0.00030 1.88876 A3 1.78133 0.00028 0.00104 -0.00138 -0.00035 1.78099 A4 1.77270 0.00039 0.00122 -0.00146 -0.00024 1.77247 A5 1.91595 -0.00027 -0.00095 0.00106 0.00011 1.91606 A6 2.10050 0.00035 0.00000 0.00041 0.00042 2.10092 A7 2.25763 -0.00007 0.00069 -0.00118 -0.00049 2.25715 A8 1.95514 0.00024 0.00016 0.00027 0.00043 1.95556 A9 2.02447 -0.00039 -0.00128 0.00163 0.00035 2.02482 A10 2.14559 0.00016 0.00052 -0.00073 -0.00021 2.14538 A11 2.11307 0.00022 0.00076 -0.00089 -0.00013 2.11295 A12 1.93013 -0.00000 -0.00002 0.00017 0.00015 1.93028 A13 2.21794 -0.00002 -0.00003 -0.00025 -0.00027 2.21767 A14 2.13510 0.00003 0.00005 0.00008 0.00014 2.13523 A15 1.94744 0.00034 0.00061 -0.00021 0.00040 1.94783 A16 1.88071 -0.00006 0.00022 -0.00025 -0.00003 1.88068 A17 1.91402 -0.00016 -0.00015 -0.00061 -0.00077 1.91326 A18 1.92569 -0.00008 0.00010 -0.00002 0.00007 1.92577 A19 1.88388 -0.00016 -0.00069 0.00040 -0.00030 1.88359 A20 1.91212 0.00012 -0.00009 0.00071 0.00063 1.91275 A21 1.81792 -0.00003 -0.00009 0.00117 0.00108 1.81901 A22 1.93680 0.00018 0.00037 0.00070 0.00107 1.93787 A23 1.95402 0.00043 0.00071 0.00158 0.00229 1.95631 A24 1.89911 -0.00009 -0.00061 -0.00053 -0.00115 1.89796 A25 1.94214 -0.00002 0.00078 -0.00186 -0.00108 1.94106 A26 1.91178 -0.00045 -0.00111 -0.00103 -0.00214 1.90964 A27 2.08750 0.00131 0.00107 0.00113 0.00220 2.08970 A28 2.11718 -0.00167 -0.00206 -0.00034 -0.00240 2.11478 A29 2.07175 0.00036 0.00090 -0.00075 0.00015 2.07190 A30 2.08400 -0.00033 0.00024 -0.00100 -0.00076 2.08324 A31 2.12165 0.00026 -0.00014 0.00092 0.00078 2.12243 A32 2.07579 0.00007 -0.00023 0.00014 -0.00009 2.07570 A33 2.06995 0.00006 0.00036 -0.00042 -0.00006 2.06989 A34 2.08798 -0.00006 0.00022 -0.00058 -0.00035 2.08762 A35 2.12430 -0.00000 -0.00056 0.00095 0.00039 2.12469 A36 2.04591 0.00003 -0.00104 0.00171 0.00067 2.04658 A37 2.07943 -0.00000 0.00065 -0.00103 -0.00038 2.07905 A38 2.15679 -0.00003 0.00037 -0.00067 -0.00030 2.15649 A39 2.13739 -0.00023 0.00269 -0.00441 -0.00172 2.13567 A40 2.06966 -0.00110 0.00007 -0.00225 -0.00218 2.06748 A41 2.11099 0.00093 0.00211 -0.00122 0.00089 2.11188 A42 2.10067 0.00017 -0.00224 0.00355 0.00131 2.10197 A43 2.23291 0.00082 0.00076 0.00064 0.00140 2.23432 A44 2.04566 -0.00058 -0.00008 -0.00138 -0.00145 2.04421 A45 2.00442 -0.00024 -0.00068 0.00074 0.00006 2.00448 A46 1.96552 -0.00023 -0.00002 -0.00045 -0.00048 1.96504 A47 2.18385 0.00057 0.00016 0.00089 0.00105 2.18490 A48 2.13237 -0.00034 -0.00012 -0.00031 -0.00043 2.13194 A49 1.95054 -0.00003 0.00003 -0.00013 -0.00009 1.95044 A50 2.09899 0.00008 0.00014 0.00005 0.00019 2.09918 A51 2.23366 -0.00005 -0.00020 0.00008 -0.00012 2.23353 A52 2.00542 -0.00003 0.00019 -0.00041 -0.00022 2.00520 A53 2.09423 -0.00010 -0.00045 0.00046 0.00001 2.09424 A54 2.18350 0.00013 0.00027 -0.00005 0.00022 2.18372 A55 2.12152 0.00016 0.00018 0.00022 0.00040 2.12192 A56 2.08606 -0.00010 0.00008 -0.00040 -0.00032 2.08574 A57 2.07560 -0.00006 -0.00025 0.00018 -0.00007 2.07552 A58 2.10850 0.00004 0.00015 -0.00011 0.00004 2.10854 A59 2.10152 -0.00005 -0.00020 0.00012 -0.00009 2.10144 A60 2.07315 0.00001 0.00005 -0.00001 0.00005 2.07320 A61 2.09142 0.00007 0.00020 -0.00010 0.00010 2.09152 A62 2.10221 0.00002 0.00001 0.00014 0.00015 2.10236 A63 2.08955 -0.00009 -0.00021 -0.00004 -0.00025 2.08930 A64 2.09090 -0.00015 -0.00041 0.00019 -0.00022 2.09068 A65 2.09454 0.00005 0.00016 -0.00009 0.00007 2.09461 A66 2.09775 0.00010 0.00025 -0.00010 0.00015 2.09790 A67 2.09229 0.00010 0.00029 -0.00012 0.00017 2.09246 A68 2.08882 -0.00010 -0.00027 0.00003 -0.00023 2.08859 A69 2.10207 -0.00000 -0.00002 0.00009 0.00007 2.10213 A70 2.10765 0.00000 0.00002 -0.00004 -0.00001 2.10764 A71 2.07349 -0.00007 -0.00034 0.00020 -0.00014 2.07336 A72 2.10204 0.00007 0.00032 -0.00017 0.00015 2.10219 A73 3.13899 0.00012 0.00069 0.00230 0.00299 3.14198 A74 3.14132 0.00002 0.00019 0.00030 0.00049 3.14181 D1 -0.00709 -0.00028 -0.00419 -0.00202 -0.00621 -0.01330 D2 3.07740 -0.00016 -0.00390 0.00059 -0.00332 3.07408 D3 -0.00231 0.00030 0.00447 0.00212 0.00659 0.00428 D4 3.13626 0.00007 0.00132 0.00032 0.00164 3.13790 D5 -2.99018 0.00015 0.00070 0.00197 0.00267 -2.98750 D6 -0.94944 0.00011 0.00011 0.00234 0.00245 -0.94699 D7 1.19258 -0.00004 -0.00055 0.00265 0.00209 1.19467 D8 0.00566 -0.00010 -0.00095 -0.00036 -0.00131 0.00435 D9 3.13636 -0.00002 -0.00049 0.00033 -0.00015 3.13621 D10 -0.01515 0.00011 0.00083 0.00076 0.00159 -0.01356 D11 3.13287 -0.00003 -0.00007 -0.00080 -0.00087 3.13199 D12 -0.01502 0.00003 -0.00008 0.00064 0.00056 -0.01446 D13 -3.02509 0.00005 0.00164 -0.00137 0.00027 -3.02481 D14 0.00579 0.00005 0.00065 -0.00017 0.00048 0.00628 D15 -3.12513 -0.00003 0.00020 -0.00085 -0.00065 -3.12578 D16 0.02012 -0.00010 -0.00052 -0.00091 -0.00143 0.01869 D17 -3.12753 0.00003 0.00033 0.00056 0.00089 -3.12664 D18 3.01482 -0.00008 -0.00253 0.00151 -0.00102 3.01380 D19 -0.13283 0.00005 -0.00168 0.00298 0.00130 -0.13153 D20 1.71502 0.00005 -0.00167 0.00269 0.00102 1.71604 D21 -0.40150 -0.00002 -0.00231 0.00301 0.00070 -0.40080 D22 -2.48175 -0.00004 -0.00225 0.00264 0.00040 -2.48135 D23 -1.26628 0.00008 0.00058 0.00002 0.00060 -1.26568 D24 2.90038 0.00001 -0.00006 0.00035 0.00028 2.90066 D25 0.82014 -0.00001 -0.00000 -0.00002 -0.00002 0.82012 D26 0.01481 0.00018 0.00269 0.00134 0.00403 0.01884 D27 -3.07160 0.00003 0.00240 -0.00122 0.00118 -3.07042 D28 -0.01702 0.00006 0.00079 0.00031 0.00110 -0.01592 D29 3.13268 -0.00001 -0.00040 -0.00021 -0.00061 3.13206 D30 1.21066 -0.00033 -0.01131 -0.01998 -0.03129 1.17938 D31 -0.85608 -0.00048 -0.01140 -0.02115 -0.03256 -0.88864 D32 -2.96413 0.00016 -0.01011 -0.01836 -0.02847 -2.99259 D33 -2.98235 -0.00024 -0.01057 -0.02045 -0.03101 -3.01337 D34 1.23409 -0.00039 -0.01066 -0.02162 -0.03228 1.20181 D35 -0.87396 0.00025 -0.00936 -0.01883 -0.02819 -0.90215 D36 -0.89350 -0.00023 -0.01104 -0.01935 -0.03039 -0.92389 D37 -2.96024 -0.00038 -0.01113 -0.02053 -0.03166 -2.99190 D38 1.21490 0.00025 -0.00984 -0.01773 -0.02757 1.18733 D39 -0.09700 0.00013 0.01172 -0.00608 0.00564 -0.09136 D40 -3.11238 0.00014 0.01248 -0.00635 0.00613 -3.10625 D41 1.89330 0.00015 0.01147 -0.00459 0.00687 1.90018 D42 -1.12207 0.00015 0.01222 -0.00486 0.00736 -1.11471 D43 -2.26327 -0.00022 0.01135 -0.00785 0.00350 -2.25977 D44 1.00454 -0.00021 0.01211 -0.00812 0.00399 1.00853 D45 0.21657 -0.00000 0.00155 -0.00204 -0.00049 0.21608 D46 -2.94745 0.00002 0.00209 -0.00176 0.00033 -2.94712 D47 -1.80987 -0.00023 0.00071 -0.00331 -0.00259 -1.81246 D48 1.30930 -0.00020 0.00125 -0.00303 -0.00178 1.30752 D49 2.37273 0.00020 0.00172 -0.00078 0.00093 2.37366 D50 -0.79129 0.00023 0.00225 -0.00050 0.00175 -0.78954 D51 -3.03726 0.00016 0.00099 0.00033 0.00132 -3.03595 D52 0.04013 0.00006 -0.00144 0.00152 0.00009 0.04021 D53 -0.01860 0.00000 0.00003 0.00062 0.00065 -0.01795 D54 3.05879 -0.00009 -0.00239 0.00181 -0.00058 3.05821 D55 -0.00767 0.00005 0.00046 -0.00163 -0.00116 -0.00883 D56 3.06879 0.00005 -0.00054 -0.00021 -0.00075 3.06805 D57 -3.02415 -0.00001 0.00120 -0.00203 -0.00083 -3.02498 D58 0.05231 -0.00001 0.00019 -0.00061 -0.00041 0.05190 D59 -3.13550 -0.00002 -0.00081 0.00105 0.00023 -3.13526 D60 -0.04123 0.00001 -0.00025 0.00002 -0.00023 -0.04147 D61 0.06860 0.00007 0.00154 -0.00015 0.00139 0.07000 D62 -3.12032 0.00010 0.00211 -0.00118 0.00093 -3.11939 D63 -3.12348 0.00001 0.00068 -0.00150 -0.00082 -3.12430 D64 0.06565 0.00001 0.00114 -0.00167 -0.00053 0.06511 D65 0.06592 -0.00002 0.00011 -0.00047 -0.00036 0.06556 D66 -3.02814 -0.00002 0.00057 -0.00063 -0.00007 -3.02821 D67 -0.03166 0.00000 0.00015 0.00045 0.00060 -0.03106 D68 3.06010 0.00000 -0.00032 0.00062 0.00030 3.06040 D69 3.04791 -0.00007 -0.00141 0.00150 0.00009 3.04800 D70 -0.02700 0.00001 -0.00030 0.00008 -0.00022 -0.02722 D71 0.03847 -0.00006 -0.00029 -0.00054 -0.00083 0.03764 D72 3.11777 0.00007 0.00003 0.00231 0.00233 3.12011 D73 -3.08114 -0.00008 -0.00082 -0.00079 -0.00161 -3.08275 D74 -0.00184 0.00005 -0.00050 0.00205 0.00155 -0.00029 D75 0.01150 -0.00028 -0.00408 -0.00190 -0.00598 0.00551 D76 -3.13868 -0.00021 -0.00283 -0.00134 -0.00417 3.14034 D77 -3.12678 -0.00003 -0.00064 0.00007 -0.00056 -3.12735 D78 0.00623 0.00005 0.00062 0.00063 0.00125 0.00748 D79 -3.11519 0.00005 0.00006 0.00171 0.00177 -3.11342 D80 0.02472 0.00005 0.00005 0.00172 0.00176 0.02648 D81 0.03539 -0.00003 -0.00126 0.00113 -0.00013 0.03526 D82 -3.10789 -0.00003 -0.00127 0.00113 -0.00014 -3.10803 D83 3.14095 0.00001 0.00009 0.00006 0.00015 3.14110 D84 0.00264 0.00001 0.00007 0.00009 0.00016 0.00280 D85 0.00104 0.00001 0.00010 0.00006 0.00016 0.00120 D86 -3.13728 0.00001 0.00008 0.00008 0.00017 -3.13711 D87 -3.14096 -0.00000 -0.00002 -0.00007 -0.00008 -3.14104 D88 0.00057 0.00000 -0.00009 0.00011 0.00002 0.00059 D89 -0.00101 -0.00000 -0.00003 -0.00006 -0.00009 -0.00110 D90 3.14052 -0.00000 -0.00010 0.00011 0.00001 3.14053 D91 -0.00046 -0.00001 -0.00008 0.00002 -0.00006 -0.00053 D92 -3.14078 -0.00000 -0.00004 -0.00003 -0.00007 -3.14085 D93 3.13790 -0.00001 -0.00006 -0.00001 -0.00007 3.13783 D94 -0.00242 -0.00000 -0.00001 -0.00006 -0.00007 -0.00249 D95 -0.00015 -0.00000 -0.00002 -0.00009 -0.00011 -0.00025 D96 -3.14079 -0.00000 -0.00001 -0.00008 -0.00009 -3.14087 D97 3.14018 -0.00001 -0.00006 -0.00004 -0.00010 3.14007 D98 -0.00046 -0.00000 -0.00006 -0.00003 -0.00008 -0.00055 D99 0.00017 0.00001 0.00009 0.00009 0.00018 0.00035 D100 -3.14113 0.00000 0.00006 -0.00008 -0.00001 -3.14114 D101 3.14081 0.00001 0.00008 0.00007 0.00016 3.14096 D102 -0.00049 -0.00000 0.00006 -0.00009 -0.00003 -0.00052 D103 0.00042 -0.00001 -0.00007 -0.00001 -0.00008 0.00034 D104 -3.14112 -0.00001 0.00001 -0.00019 -0.00018 -3.14130 D105 -3.14147 0.00000 -0.00004 0.00016 0.00011 -3.14136 D106 0.00018 0.00000 0.00004 -0.00002 0.00001 0.00019 Item Value Threshold Converged? Maximum Force 0.001670 0.000002 NO RMS Force 0.000282 0.000001 NO Maximum Displacement 0.149126 0.000006 NO RMS Displacement 0.024023 0.000004 NO Predicted change in Energy=-4.135998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.209025 5.355699 7.779614 2 9 0 0.040166 7.360605 1.080738 3 9 0 2.832114 10.181129 4.822266 4 8 0 2.578375 5.942616 5.053808 5 1 0 1.628254 5.768343 5.063869 6 7 0 4.928523 6.162780 1.641154 7 7 0 4.783740 8.213378 2.622388 8 7 0 4.644466 7.221981 3.545062 9 7 0 1.783867 7.732099 8.791489 10 7 0 0.049696 9.105365 16.071397 11 6 0 4.954586 7.517070 1.508467 12 6 0 4.720315 6.016867 2.936841 13 6 0 4.289857 7.537621 4.906312 14 6 0 2.773467 7.343918 5.160452 15 6 0 1.976865 8.107226 4.052751 16 6 0 1.297021 7.387496 3.068561 17 6 0 0.698262 8.069598 2.017597 18 6 0 0.715156 9.465188 1.942319 19 6 0 1.418221 10.139087 2.911109 20 6 0 2.051708 9.495196 3.936489 21 6 0 2.384407 7.858884 6.487316 22 6 0 2.105479 7.136834 7.632385 23 6 0 1.829434 5.507952 9.425726 24 6 0 1.639414 6.844081 9.792351 25 6 0 1.299500 7.308381 11.140429 26 6 0 1.173745 6.415470 12.214886 27 6 0 0.852551 6.871535 13.482158 28 6 0 0.649880 8.242931 13.700060 29 6 0 0.774337 9.144623 12.631573 30 6 0 1.095718 8.677624 11.368742 31 6 0 0.320009 8.716549 15.003058 32 1 0 5.113232 8.011480 0.560523 33 1 0 4.621617 5.088398 3.479804 34 1 0 1.274774 6.304818 3.070684 35 1 0 0.143554 9.960162 1.160131 36 1 0 2.322389 8.935723 6.601102 37 1 0 1.753423 4.629205 10.051154 38 1 0 1.330264 5.351867 12.066344 39 1 0 0.757471 6.176254 14.308800 40 1 0 0.617706 10.204099 12.802248 41 1 0 1.194416 9.366190 10.536931 42 1 0 4.575668 8.571228 5.092630 43 1 0 4.832327 6.878446 5.589285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.321102 0.000000 3 F 5.693762 5.454297 0.000000 4 O 2.812635 4.923259 4.252410 0.000000 5 H 2.807640 4.574129 4.580430 0.966024 0.000000 6 N 6.762229 5.064078 5.537286 4.149443 4.770989 7 N 6.433697 5.060178 3.538411 3.991465 4.679328 8 N 5.229322 5.224144 3.697625 2.860388 3.676598 9 N 2.617618 7.914176 4.780303 4.219449 4.216124 10 N 9.352879 15.091856 11.637957 11.738163 11.610048 11 C 7.178922 4.935479 4.752196 4.549146 5.173337 12 C 5.495105 5.211002 4.945828 3.012469 3.761231 13 C 4.164914 5.720684 3.019970 2.344135 3.199891 14 C 3.336408 4.910730 2.857897 1.418831 1.950200 15 C 4.638352 3.625066 2.371641 2.459566 2.571821 16 C 5.210948 2.351988 3.638183 2.769612 2.590874 17 C 6.545876 1.346649 4.108292 4.156615 3.929432 18 C 7.293392 2.372172 3.645295 5.055834 4.923869 19 C 6.870846 3.601285 2.377684 4.852575 4.876669 20 C 5.650645 4.093665 1.365334 3.761197 3.916598 21 C 2.822539 5.913952 2.892344 2.400969 2.639760 22 C 1.790207 6.873112 4.206245 2.880773 2.949202 23 C 1.696158 8.733420 6.635947 4.456850 4.374251 24 C 2.567265 8.872237 6.104110 4.914070 4.849318 25 C 3.991901 10.138344 7.107796 6.367715 6.277290 26 C 4.676168 11.231541 8.460567 7.312839 7.194609 27 C 6.054485 12.437619 9.479758 8.653234 8.525629 28 C 6.768953 12.664815 9.345265 9.152498 9.036847 29 C 6.321058 11.710829 8.142117 8.421991 8.330581 30 C 5.015623 10.425533 6.937719 7.039669 6.964118 31 C 8.187908 13.990993 10.587926 10.572725 10.449445 32 H 8.222096 5.141036 5.298427 5.558354 6.120201 33 H 4.937653 5.648728 5.562413 2.716986 3.454245 34 H 4.893636 2.568818 4.529806 2.400697 2.094168 35 H 8.323750 2.602823 4.548452 6.101618 5.917335 36 H 3.770718 6.177698 2.230496 3.379103 3.588483 37 H 2.428015 9.532269 7.702513 5.232501 5.117256 38 H 4.375876 11.242015 8.834817 7.147197 7.021176 39 H 6.738738 13.300332 10.504166 9.435315 9.294806 40 H 7.160037 12.075297 8.281560 9.057747 8.976617 41 H 4.971546 9.735206 6.000297 6.610661 6.564079 42 H 4.812536 6.175084 2.388485 3.301558 4.067461 43 H 3.741391 6.597293 3.936609 2.498562 3.431395 6 7 8 9 10 6 N 0.000000 7 N 2.277879 0.000000 8 N 2.197148 1.361466 0.000000 9 N 7.967365 6.876675 5.997353 0.000000 10 N 15.514305 14.285749 13.474721 7.608565 0.000000 11 C 1.361024 1.324709 2.081099 7.946201 15.448610 12 C 1.320396 2.219811 1.352030 6.770646 14.278307 13 C 3.599908 2.432462 1.441658 4.627354 12.045576 14 C 4.292414 3.352450 2.474872 3.783440 11.382896 15 C 4.278896 3.152103 2.856134 4.757479 12.213030 16 C 4.089648 3.610866 3.385237 5.753927 13.175000 17 C 4.655402 4.132502 4.315568 6.868628 14.106833 18 C 5.361815 4.310788 4.800025 7.145409 14.149316 19 C 5.453992 3.888243 4.395460 6.364445 13.271571 20 C 4.964839 3.291491 3.470319 5.172163 12.305121 21 C 5.730146 4.562908 3.764355 2.384520 9.942796 22 C 6.694267 5.782049 4.812475 1.342123 8.906080 23 C 8.404327 7.895103 6.741254 2.313258 7.763619 24 C 8.816146 7.947963 6.942749 1.345796 6.860541 25 C 10.233202 9.247483 8.299750 2.435501 5.394961 26 C 11.223458 10.405794 9.373484 3.718253 4.834428 27 C 12.542937 11.627097 10.641772 4.859043 3.512652 28 C 12.963450 11.823894 10.960066 5.063689 2.593694 29 C 12.121797 10.822491 10.061766 4.214335 3.515541 30 C 10.753641 9.503459 8.713350 2.830159 4.836537 31 C 14.363169 13.170385 12.337760 6.457214 1.168586 32 H 2.149319 2.097764 3.122583 8.883215 16.353078 33 H 2.151539 3.244525 2.134703 6.576928 13.985231 34 H 3.926017 4.019504 3.524350 5.918101 13.355239 35 H 6.127594 5.169214 5.783056 8.117421 14.936042 36 H 6.251578 4.733940 4.203371 2.556661 9.740657 37 H 9.119277 8.787244 7.576928 3.348975 7.692985 38 H 11.058465 10.454809 9.332390 4.073811 5.636403 39 H 13.336683 12.527288 11.491751 5.823647 3.491042 40 H 12.628753 11.178029 10.526315 4.853545 3.495309 41 H 10.165640 8.766539 8.086205 2.462575 5.657625 42 H 4.223484 2.504685 2.054305 4.709548 11.887095 43 H 4.013624 3.253749 2.081384 4.502880 11.734879 11 12 13 14 15 11 C 0.000000 12 C 2.084645 0.000000 13 C 3.462317 2.525233 0.000000 14 C 4.257260 3.239712 1.549693 0.000000 15 C 3.960869 3.625103 2.530405 1.563399 0.000000 16 C 3.978500 3.689839 3.515243 2.560820 1.396004 17 C 4.322128 4.608213 4.639745 3.835443 2.403766 18 C 4.685739 5.377852 5.027848 4.369532 2.808895 19 C 4.620418 5.281779 4.358298 3.835258 2.396641 20 C 4.270243 4.496613 3.127614 2.578181 1.394841 21 C 5.613519 4.631993 2.496702 1.475508 2.480902 22 C 6.764937 5.489976 3.516193 2.568958 3.711063 23 C 8.745635 7.121925 5.531577 4.738621 5.970496 24 C 8.947962 7.561366 5.601716 4.794831 5.886631 25 C 10.304266 8.981583 6.918020 6.159055 7.164646 26 C 11.407703 9.940783 8.024003 7.292884 8.374216 27 C 12.673306 11.264714 9.263039 8.553587 9.576259 28 C 12.949607 11.720524 9.543422 8.845493 9.739091 29 C 11.993619 10.924350 8.638345 7.940825 8.724589 30 C 10.651891 9.555851 7.298297 6.567836 7.390907 31 C 14.318591 13.124198 10.913013 10.236233 11.091694 32 H 1.080836 3.127259 4.448412 5.203795 4.694850 33 H 3.145709 1.080095 2.853714 3.365652 4.054171 34 H 4.177450 3.460142 3.738992 2.773615 2.169346 35 H 5.407038 6.297064 6.090518 5.455615 3.893796 36 H 5.905588 5.262754 2.949226 2.193806 2.701831 37 H 9.568945 7.832082 6.431312 5.685870 6.937391 38 H 11.370690 9.761276 8.050017 7.330924 8.498692 39 H 13.537433 12.043712 10.135969 9.440337 10.507242 40 H 12.392665 11.475651 9.107173 8.439489 9.099334 41 H 9.953456 9.022821 6.680516 5.957307 6.651452 42 H 3.755137 3.345610 1.088461 2.181472 2.837327 43 H 4.132296 2.791116 1.093269 2.153942 3.467636 16 17 18 19 20 16 C 0.000000 17 C 1.388632 0.000000 18 C 2.433884 1.397721 0.000000 19 C 2.758756 2.366325 1.373679 0.000000 20 C 2.401094 2.747052 2.400831 1.366495 0.000000 21 C 3.618356 4.781827 5.101334 4.349954 3.048758 22 C 4.641652 5.863118 6.303260 5.637047 4.384565 23 C 6.650541 7.919720 8.538309 8.003546 6.788169 24 C 6.754398 7.926819 8.327512 7.632659 6.441235 25 C 8.072256 9.174257 9.465648 8.703372 7.566024 26 C 9.198657 10.341515 10.725517 10.024239 8.876226 27 C 10.435841 11.528023 11.828517 11.078987 9.972029 28 C 10.685473 11.683849 11.821280 10.981221 9.942867 29 C 9.737140 10.668550 10.694224 9.792393 8.795400 30 C 8.402259 9.379317 9.466918 8.589030 7.537952 31 C 12.047952 13.007068 13.088144 12.224766 11.228269 32 H 4.609020 4.649559 4.833807 4.868786 4.792858 33 H 4.062993 5.139875 6.064700 6.007880 5.121803 34 H 1.082909 2.134434 3.402105 3.840269 3.395845 35 H 3.404585 2.148763 1.087909 2.173181 3.400796 36 H 3.990893 4.939279 4.956590 3.985179 2.736135 37 H 7.521508 8.802710 9.498312 9.025043 7.820228 38 H 9.225237 10.428940 10.945028 10.331676 9.153261 39 H 11.318181 12.436315 12.796435 12.085032 10.967008 40 H 10.155756 10.994147 10.885474 9.923692 9.008916 41 H 7.726727 8.631707 8.608533 7.668156 6.657133 42 H 4.030831 4.974107 5.062329 4.145684 2.925876 43 H 4.371678 5.591627 6.078050 5.427756 4.160643 21 22 23 24 25 21 C 0.000000 22 C 1.382151 0.000000 23 C 3.803831 2.438346 0.000000 24 C 3.536679 2.228985 1.398487 0.000000 25 C 4.809525 3.603526 2.542161 1.465752 0.000000 26 C 6.029445 4.731575 3.005483 2.503843 1.402699 27 C 7.228365 5.988326 4.389568 3.772875 2.423695 28 C 7.428308 6.337105 5.209740 4.266866 2.801268 29 C 6.480536 5.549327 4.961458 3.755267 2.423033 30 C 5.114624 4.165815 3.789522 2.478405 1.403026 31 C 8.804271 7.746626 6.609092 5.691962 4.226375 32 H 6.526610 7.734521 9.779714 9.932617 11.268243 33 H 4.661097 5.269817 6.582272 7.198904 8.640021 34 H 3.914049 4.710780 6.428779 6.753116 8.131945 35 H 6.149447 7.328739 9.538576 9.298537 10.391078 36 H 1.084609 2.084849 4.468907 3.876273 4.929506 37 H 4.850763 3.501798 1.081265 2.232858 2.927550 38 H 6.206602 4.842216 2.691913 2.737393 2.164766 39 H 8.164177 6.878543 5.043823 4.649960 3.407945 40 H 6.964168 6.192662 5.909567 4.625266 3.407590 41 H 4.481901 3.773122 4.064976 2.667106 2.147052 42 H 2.693363 3.822260 5.975046 5.804481 6.993134 43 H 2.785682 3.417121 5.061017 5.278412 6.594005 26 27 28 29 30 26 C 0.000000 27 C 1.384609 0.000000 28 C 2.412425 1.403311 0.000000 29 C 2.789522 2.428279 1.403639 0.000000 30 C 2.416483 2.790630 2.413043 1.384238 0.000000 31 C 3.714530 2.449656 1.425108 2.452265 3.716382 32 H 12.405280 13.653627 13.878851 12.877122 11.549968 33 H 9.484229 10.836629 11.409619 10.724244 9.356808 34 H 9.145430 10.435432 10.822681 9.986267 8.632499 35 H 11.654774 12.722997 12.667087 11.517681 10.332824 36 H 6.259843 7.332819 7.326149 6.229502 4.929679 37 H 2.865049 4.196595 5.252746 5.292085 4.307936 38 H 1.085271 2.131227 3.389720 3.874730 3.406218 39 H 2.148252 1.084340 2.157149 3.409485 3.874946 40 H 3.874001 3.409312 2.157147 1.084506 2.147920 41 H 3.394512 3.874860 3.400532 2.147809 1.084331 42 H 8.182108 9.334599 9.466120 8.462538 7.177113 43 H 7.582753 8.839463 9.227098 8.437811 7.113466 31 32 33 34 35 31 C 0.000000 32 H 15.233480 0.000000 33 H 12.823911 4.160324 0.000000 34 H 12.211043 4.893604 3.584468 0.000000 35 H 13.899797 5.371646 7.011990 4.276846 0.000000 36 H 8.640048 6.718007 5.461764 4.525816 5.949871 37 H 6.578937 10.620742 7.184708 7.194703 10.491000 38 H 4.578863 12.400334 9.199516 9.046165 11.899166 39 H 2.669544 14.538082 11.549122 11.250751 13.696071 40 H 2.673012 13.224112 11.362643 10.504259 11.654322 41 H 4.597055 10.803752 8.935785 8.069901 9.454179 42 H 10.786488 4.598074 3.838415 4.485620 6.085830 43 H 10.599941 5.162473 2.774632 4.396428 7.148354 36 37 38 39 40 36 H 0.000000 37 H 5.547313 0.000000 38 H 6.610386 2.182268 0.000000 39 H 8.335002 4.638193 2.456892 0.000000 40 H 6.555069 6.319637 4.959178 4.302647 0.000000 41 H 4.116841 4.794528 4.297947 4.959195 2.483213 42 H 2.735984 6.934808 8.338442 10.259255 8.818726 43 H 3.399404 5.869157 7.519785 9.650257 8.991653 41 42 43 41 H 0.000000 42 H 6.457959 0.000000 43 H 6.625893 1.782709 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): 0.3450867 0.0570214 0.0542584 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 2809.4100835536 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.027162 0.015094 -0.008985 Rot= 0.999999 -0.000301 0.000030 0.000966 Ang= -0.12 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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2665 2457. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60467921 A.U. after 20 cycles NFock= 20 Conv=0.15D-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 0.000013064 -0.000081420 -0.000214335 2 9 0.000087212 0.000100898 0.000085909 3 9 0.000145540 -0.000066718 0.000247128 4 8 0.000563311 -0.000019508 0.000174268 5 1 -0.000547176 -0.000030277 -0.000007886 6 7 -0.000053326 0.000414424 0.000235537 7 7 -0.000052606 -0.000409941 -0.000236821 8 7 -0.000246503 0.000002468 0.000617014 9 7 0.000016729 -0.000043532 0.000142458 10 7 0.000010556 -0.000083150 -0.000048255 11 6 0.000119494 0.000179204 -0.000501224 12 6 0.000091900 0.000035281 -0.000002887 13 6 -0.000095747 -0.000195980 -0.000170563 14 6 0.000003024 0.000120235 -0.000263654 15 6 0.000173223 -0.000045532 0.000079226 16 6 -0.000079397 0.000134433 0.000104048 17 6 -0.000104764 -0.000069554 -0.000040057 18 6 0.000142824 -0.000021814 0.000141369 19 6 -0.000040101 -0.000179919 -0.000040360 20 6 -0.000118888 -0.000078466 -0.000208370 21 6 -0.000028645 -0.000029673 0.000114593 22 6 -0.000045492 0.000044303 -0.000068833 23 6 0.000017841 0.000185702 0.000049896 24 6 -0.000003922 0.000039191 -0.000144596 25 6 0.000004610 -0.000095139 -0.000011360 26 6 -0.000047003 0.000282221 0.000077120 27 6 0.000043052 0.000112767 -0.000302406 28 6 -0.000023027 -0.000008116 0.000095739 29 6 0.000046650 -0.000293978 -0.000081680 30 6 -0.000051497 -0.000002822 0.000178661 31 6 -0.000024093 0.000171161 0.000056874 32 1 0.000056658 0.000098465 -0.000220897 33 1 -0.000038394 -0.000159638 0.000086500 34 1 0.000045478 -0.000172493 -0.000089414 35 1 -0.000062011 0.000084418 -0.000114264 36 1 -0.000024713 0.000199186 -0.000025163 37 1 -0.000014947 -0.000118717 0.000128335 38 1 0.000043051 -0.000204161 -0.000045841 39 1 -0.000020053 -0.000102402 0.000151248 40 1 -0.000033965 0.000182108 0.000049626 41 1 0.000025048 0.000066730 -0.000137664 42 1 -0.000010162 0.000199705 0.000040214 43 1 0.000117168 -0.000139953 0.000120765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617014 RMS 0.000161460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544949 RMS 0.000121207 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= -3.69D-05 DEPred=-4.14D-05 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 2.7670D-01 2.8213D-01 Trust test= 8.91D-01 RLast= 9.40D-02 DXMaxT set to 2.77D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00457 0.00979 0.01081 0.01167 0.01214 Eigenvalues --- 0.01386 0.01484 0.01570 0.01580 0.01670 Eigenvalues --- 0.01753 0.01798 0.01800 0.01829 0.01993 Eigenvalues --- 0.02021 0.02044 0.02050 0.02122 0.02129 Eigenvalues --- 0.02134 0.02172 0.02172 0.02179 0.02186 Eigenvalues --- 0.02195 0.02209 0.02213 0.02231 0.02262 Eigenvalues --- 0.02291 0.02322 0.02426 0.02447 0.02478 Eigenvalues --- 0.02521 0.03307 0.04459 0.05495 0.06085 Eigenvalues --- 0.07090 0.07614 0.09330 0.12679 0.14385 Eigenvalues --- 0.15980 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16077 Eigenvalues --- 0.16770 0.17538 0.19292 0.22002 0.22122 Eigenvalues --- 0.22498 0.22972 0.23485 0.23542 0.23649 Eigenvalues --- 0.23750 0.24050 0.24822 0.24905 0.24958 Eigenvalues --- 0.24977 0.24998 0.24999 0.25029 0.25516 Eigenvalues --- 0.26369 0.26456 0.27450 0.28245 0.33643 Eigenvalues --- 0.34175 0.34622 0.34803 0.34843 0.35037 Eigenvalues --- 0.35138 0.35165 0.35220 0.35300 0.35432 Eigenvalues --- 0.35593 0.35641 0.36247 0.36292 0.36647 Eigenvalues --- 0.39408 0.40957 0.41418 0.41677 0.42273 Eigenvalues --- 0.43713 0.44043 0.44236 0.45147 0.45173 Eigenvalues --- 0.45740 0.46394 0.46670 0.46745 0.48394 Eigenvalues --- 0.48756 0.48874 0.50626 0.51251 0.51645 Eigenvalues --- 0.53210 0.53674 0.53952 0.54956 0.56250 Eigenvalues --- 0.58417 0.62198 1.22439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.08069066D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61332 0.38668 Iteration 1 RMS(Cart)= 0.01343563 RMS(Int)= 0.00004504 Iteration 2 RMS(Cart)= 0.00009354 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38300 0.00004 0.00016 -0.00036 -0.00020 3.38280 R2 3.20527 0.00017 0.00005 0.00005 0.00009 3.20537 R3 2.54480 -0.00016 -0.00015 0.00024 0.00009 2.54489 R4 2.58011 0.00021 -0.00037 0.00124 0.00087 2.58098 R5 1.82552 0.00054 -0.00032 0.00114 0.00082 1.82634 R6 2.68120 0.00003 0.00026 -0.00066 -0.00040 2.68080 R7 2.57196 -0.00012 0.00011 -0.00036 -0.00025 2.57171 R8 2.49519 0.00025 0.00000 0.00034 0.00034 2.49553 R9 2.57280 0.00037 0.00020 0.00005 0.00025 2.57304 R10 2.50334 0.00000 -0.00008 0.00019 0.00011 2.50345 R11 2.55497 -0.00004 0.00000 -0.00011 -0.00011 2.55486 R12 2.72434 -0.00004 -0.00003 0.00005 0.00003 2.72436 R13 2.53625 0.00000 -0.00020 0.00047 0.00027 2.53652 R14 2.54319 -0.00016 0.00016 -0.00058 -0.00041 2.54277 R15 2.20831 -0.00007 0.00001 -0.00006 -0.00005 2.20826 R16 2.04248 0.00025 -0.00021 0.00080 0.00059 2.04307 R17 2.04108 0.00018 -0.00025 0.00074 0.00049 2.04157 R18 2.92850 -0.00011 -0.00015 0.00003 -0.00012 2.92838 R19 2.05689 0.00019 -0.00026 0.00079 0.00053 2.05742 R20 2.06598 0.00022 -0.00019 0.00071 0.00052 2.06650 R21 2.95440 -0.00036 0.00051 -0.00183 -0.00131 2.95308 R22 2.78831 0.00006 -0.00016 0.00044 0.00029 2.78859 R23 2.63806 0.00000 -0.00014 0.00029 0.00015 2.63821 R24 2.63587 -0.00027 0.00052 -0.00137 -0.00085 2.63502 R25 2.62413 0.00003 -0.00001 0.00005 0.00004 2.62418 R26 2.04640 0.00017 -0.00016 0.00056 0.00040 2.04680 R27 2.64131 0.00001 0.00018 -0.00040 -0.00022 2.64109 R28 2.59588 -0.00012 -0.00026 0.00051 0.00025 2.59613 R29 2.05585 0.00015 -0.00021 0.00064 0.00043 2.05628 R30 2.58230 -0.00010 -0.00013 0.00019 0.00006 2.58236 R31 2.61189 -0.00011 -0.00006 -0.00011 -0.00017 2.61172 R32 2.04961 0.00020 -0.00029 0.00083 0.00054 2.05016 R33 2.64276 -0.00003 -0.00013 0.00031 0.00019 2.64294 R34 2.04329 0.00017 -0.00023 0.00069 0.00046 2.04376 R35 2.76987 -0.00001 0.00002 -0.00005 -0.00003 2.76984 R36 2.65072 -0.00007 0.00003 -0.00015 -0.00012 2.65059 R37 2.65133 0.00003 0.00011 -0.00017 -0.00006 2.65128 R38 2.61653 -0.00005 -0.00010 0.00012 0.00002 2.61656 R39 2.05086 0.00021 -0.00023 0.00076 0.00053 2.05140 R40 2.65187 0.00001 0.00007 -0.00011 -0.00004 2.65183 R41 2.04911 0.00018 -0.00022 0.00069 0.00047 2.04958 R42 2.65249 -0.00004 0.00003 -0.00011 -0.00008 2.65241 R43 2.69306 0.00004 -0.00011 0.00027 0.00016 2.69322 R44 2.61583 -0.00003 -0.00011 0.00018 0.00007 2.61590 R45 2.04942 0.00019 -0.00020 0.00067 0.00047 2.04988 R46 2.04909 0.00015 -0.00023 0.00066 0.00043 2.04952 A1 1.54836 -0.00009 -0.00013 0.00010 -0.00003 1.54833 A2 1.88876 -0.00013 0.00012 -0.00055 -0.00043 1.88832 A3 1.78099 0.00044 0.00013 0.00094 0.00107 1.78206 A4 1.77247 0.00051 0.00009 0.00125 0.00134 1.77381 A5 1.91606 -0.00033 -0.00004 -0.00068 -0.00073 1.91533 A6 2.10092 0.00005 -0.00016 0.00047 0.00031 2.10123 A7 2.25715 0.00029 0.00019 0.00036 0.00054 2.25769 A8 1.95556 -0.00000 -0.00017 0.00021 0.00005 1.95561 A9 2.02482 -0.00053 -0.00013 -0.00135 -0.00149 2.02333 A10 2.14538 0.00025 0.00008 0.00060 0.00068 2.14606 A11 2.11295 0.00028 0.00005 0.00076 0.00081 2.11376 A12 1.93028 -0.00008 -0.00006 -0.00014 -0.00020 1.93008 A13 2.21767 0.00004 0.00011 -0.00006 0.00004 2.21771 A14 2.13523 0.00004 -0.00005 0.00021 0.00016 2.13539 A15 1.94783 -0.00003 -0.00015 0.00007 -0.00008 1.94775 A16 1.88068 -0.00005 0.00001 -0.00109 -0.00108 1.87960 A17 1.91326 0.00008 0.00030 0.00067 0.00096 1.91422 A18 1.92577 -0.00008 -0.00003 -0.00107 -0.00110 1.92466 A19 1.88359 0.00006 0.00011 0.00079 0.00091 1.88449 A20 1.91275 0.00001 -0.00024 0.00066 0.00042 1.91317 A21 1.81901 0.00009 -0.00042 0.00171 0.00129 1.82030 A22 1.93787 0.00011 -0.00042 0.00151 0.00109 1.93896 A23 1.95631 -0.00005 -0.00089 0.00178 0.00090 1.95721 A24 1.89796 -0.00018 0.00044 -0.00192 -0.00148 1.89648 A25 1.94106 0.00007 0.00042 -0.00099 -0.00057 1.94049 A26 1.90964 -0.00005 0.00083 -0.00201 -0.00119 1.90845 A27 2.08970 0.00036 -0.00085 0.00235 0.00150 2.09120 A28 2.11478 -0.00045 0.00093 -0.00266 -0.00173 2.11305 A29 2.07190 0.00009 -0.00006 0.00020 0.00014 2.07204 A30 2.08324 -0.00012 0.00029 -0.00093 -0.00064 2.08260 A31 2.12243 0.00011 -0.00030 0.00091 0.00061 2.12304 A32 2.07570 0.00001 0.00003 -0.00010 -0.00006 2.07564 A33 2.06989 0.00003 0.00002 -0.00005 -0.00003 2.06986 A34 2.08762 -0.00004 0.00014 -0.00042 -0.00028 2.08734 A35 2.12469 0.00001 -0.00015 0.00050 0.00035 2.12504 A36 2.04658 -0.00001 -0.00026 0.00066 0.00040 2.04698 A37 2.07905 0.00003 0.00015 -0.00028 -0.00013 2.07892 A38 2.15649 -0.00001 0.00012 -0.00036 -0.00025 2.15624 A39 2.13567 0.00000 0.00067 -0.00177 -0.00111 2.13456 A40 2.06748 -0.00028 0.00084 -0.00238 -0.00154 2.06594 A41 2.11188 0.00025 -0.00034 0.00098 0.00063 2.11251 A42 2.10197 0.00003 -0.00051 0.00141 0.00090 2.10287 A43 2.23432 -0.00003 -0.00054 0.00081 0.00027 2.23459 A44 2.04421 -0.00003 0.00056 -0.00116 -0.00060 2.04361 A45 2.00448 0.00006 -0.00002 0.00036 0.00034 2.00482 A46 1.96504 0.00005 0.00018 -0.00020 -0.00002 1.96502 A47 2.18490 -0.00002 -0.00041 0.00069 0.00028 2.18518 A48 2.13194 -0.00003 0.00017 -0.00042 -0.00025 2.13169 A49 1.95044 0.00000 0.00004 -0.00007 -0.00003 1.95041 A50 2.09918 0.00003 -0.00007 0.00026 0.00018 2.09936 A51 2.23353 -0.00004 0.00005 -0.00022 -0.00017 2.23336 A52 2.00520 0.00004 0.00008 -0.00009 -0.00000 2.00520 A53 2.09424 -0.00006 -0.00000 -0.00006 -0.00007 2.09417 A54 2.18372 0.00002 -0.00009 0.00016 0.00008 2.18380 A55 2.12192 0.00004 -0.00015 0.00035 0.00020 2.12212 A56 2.08574 -0.00001 0.00012 -0.00026 -0.00013 2.08561 A57 2.07552 -0.00003 0.00003 -0.00010 -0.00007 2.07545 A58 2.10854 0.00001 -0.00002 0.00003 0.00001 2.10855 A59 2.10144 -0.00003 0.00003 -0.00013 -0.00009 2.10134 A60 2.07320 0.00001 -0.00002 0.00010 0.00008 2.07328 A61 2.09152 0.00005 -0.00004 0.00019 0.00015 2.09168 A62 2.10236 -0.00001 -0.00006 0.00010 0.00004 2.10240 A63 2.08930 -0.00004 0.00010 -0.00029 -0.00019 2.08911 A64 2.09068 -0.00008 0.00009 -0.00031 -0.00023 2.09045 A65 2.09461 0.00007 -0.00003 0.00022 0.00019 2.09480 A66 2.09790 0.00001 -0.00006 0.00009 0.00003 2.09793 A67 2.09246 0.00004 -0.00006 0.00020 0.00014 2.09260 A68 2.08859 -0.00004 0.00009 -0.00028 -0.00019 2.08840 A69 2.10213 0.00000 -0.00003 0.00008 0.00005 2.10219 A70 2.10764 0.00000 0.00000 -0.00001 -0.00000 2.10763 A71 2.07336 -0.00004 0.00005 -0.00021 -0.00015 2.07320 A72 2.10219 0.00004 -0.00006 0.00021 0.00016 2.10235 A73 3.14198 -0.00014 -0.00116 -0.00373 -0.00488 3.13710 A74 3.14181 -0.00001 -0.00019 -0.00005 -0.00024 3.14157 D1 -0.01330 -0.00002 0.00240 -0.00488 -0.00248 -0.01578 D2 3.07408 -0.00003 0.00128 -0.00347 -0.00219 3.07189 D3 0.00428 0.00002 -0.00255 0.00531 0.00277 0.00705 D4 3.13790 0.00000 -0.00063 0.00131 0.00067 3.13858 D5 -2.98750 0.00008 -0.00103 0.00295 0.00191 -2.98559 D6 -0.94699 -0.00002 -0.00095 0.00237 0.00142 -0.94557 D7 1.19467 -0.00003 -0.00081 0.00213 0.00132 1.19600 D8 0.00435 -0.00002 0.00051 -0.00156 -0.00106 0.00329 D9 3.13621 -0.00001 0.00006 -0.00042 -0.00036 3.13585 D10 -0.01356 0.00000 -0.00061 0.00126 0.00064 -0.01291 D11 3.13199 -0.00000 0.00034 -0.00054 -0.00021 3.13179 D12 -0.01446 -0.00002 -0.00022 -0.00029 -0.00051 -0.01497 D13 -3.02481 -0.00006 -0.00011 -0.00133 -0.00144 -3.02625 D14 0.00628 0.00002 -0.00019 0.00117 0.00099 0.00726 D15 -3.12578 0.00002 0.00025 0.00006 0.00031 -3.12547 D16 0.01869 0.00000 0.00055 -0.00067 -0.00012 0.01857 D17 -3.12664 0.00001 -0.00034 0.00103 0.00069 -3.12596 D18 3.01380 0.00002 0.00039 0.00049 0.00089 3.01469 D19 -0.13153 0.00003 -0.00050 0.00219 0.00169 -0.12984 D20 1.71604 -0.00010 -0.00039 -0.00117 -0.00156 1.71448 D21 -0.40080 0.00004 -0.00027 0.00084 0.00057 -0.40023 D22 -2.48135 0.00000 -0.00015 0.00031 0.00015 -2.48119 D23 -1.26568 -0.00010 -0.00023 -0.00235 -0.00258 -1.26827 D24 2.90066 0.00004 -0.00011 -0.00035 -0.00046 2.90021 D25 0.82012 0.00001 0.00001 -0.00088 -0.00087 0.81924 D26 0.01884 0.00001 -0.00156 0.00302 0.00147 0.02030 D27 -3.07042 0.00002 -0.00046 0.00163 0.00117 -3.06925 D28 -0.01592 0.00001 -0.00043 0.00112 0.00069 -0.01522 D29 3.13206 0.00000 0.00024 -0.00039 -0.00016 3.13191 D30 1.17938 0.00017 0.01210 0.00245 0.01455 1.19392 D31 -0.88864 0.00008 0.01259 0.00072 0.01331 -0.87533 D32 -2.99259 0.00021 0.01101 0.00509 0.01610 -2.97650 D33 -3.01337 0.00005 0.01199 0.00040 0.01240 -3.00097 D34 1.20181 -0.00005 0.01248 -0.00132 0.01116 1.21297 D35 -0.90215 0.00008 0.01090 0.00305 0.01395 -0.88820 D36 -0.92389 0.00005 0.01175 0.00106 0.01281 -0.91107 D37 -2.99190 -0.00004 0.01224 -0.00066 0.01158 -2.98032 D38 1.18733 0.00009 0.01066 0.00371 0.01437 1.20170 D39 -0.09136 -0.00004 -0.00218 0.00388 0.00170 -0.08966 D40 -3.10625 -0.00004 -0.00237 0.00488 0.00251 -3.10373 D41 1.90018 0.00003 -0.00266 0.00565 0.00299 1.90317 D42 -1.11471 0.00003 -0.00285 0.00665 0.00380 -1.11091 D43 -2.25977 -0.00003 -0.00135 0.00199 0.00064 -2.25912 D44 1.00853 -0.00002 -0.00154 0.00300 0.00145 1.00999 D45 0.21608 0.00000 0.00019 -0.00102 -0.00083 0.21525 D46 -2.94712 0.00001 -0.00013 -0.00008 -0.00021 -2.94733 D47 -1.81246 -0.00012 0.00100 -0.00364 -0.00264 -1.81510 D48 1.30752 -0.00011 0.00069 -0.00271 -0.00202 1.30550 D49 2.37366 0.00009 -0.00036 0.00070 0.00034 2.37400 D50 -0.78954 0.00010 -0.00068 0.00163 0.00096 -0.78858 D51 -3.03595 0.00005 -0.00051 0.00167 0.00116 -3.03478 D52 0.04021 -0.00001 -0.00003 -0.00040 -0.00043 0.03978 D53 -0.01795 0.00001 -0.00025 0.00048 0.00023 -0.01772 D54 3.05821 -0.00005 0.00022 -0.00159 -0.00137 3.05684 D55 -0.00883 -0.00002 0.00045 -0.00158 -0.00113 -0.00996 D56 3.06805 0.00000 0.00029 -0.00145 -0.00116 3.06689 D57 -3.02498 -0.00003 0.00032 -0.00074 -0.00042 -3.02541 D58 0.05190 -0.00002 0.00016 -0.00061 -0.00045 0.05144 D59 -3.13526 -0.00003 -0.00009 -0.00061 -0.00070 -3.13596 D60 -0.04147 0.00001 0.00009 0.00024 0.00033 -0.04114 D61 0.07000 0.00003 -0.00054 0.00137 0.00083 0.07083 D62 -3.11939 0.00007 -0.00036 0.00221 0.00185 -3.11754 D63 -3.12430 0.00002 0.00032 0.00012 0.00044 -3.12387 D64 0.06511 0.00002 0.00021 -0.00011 0.00010 0.06521 D65 0.06556 -0.00002 0.00014 -0.00074 -0.00060 0.06495 D66 -3.02821 -0.00003 0.00003 -0.00097 -0.00094 -3.02915 D67 -0.03106 0.00001 -0.00023 0.00060 0.00037 -0.03069 D68 3.06040 0.00002 -0.00011 0.00084 0.00073 3.06113 D69 3.04800 0.00001 -0.00004 0.00008 0.00005 3.04805 D70 -0.02722 0.00001 0.00009 0.00007 0.00016 -0.02706 D71 0.03764 -0.00001 0.00032 -0.00063 -0.00031 0.03734 D72 3.12011 -0.00002 -0.00090 0.00092 0.00002 3.12012 D73 -3.08275 -0.00002 0.00062 -0.00153 -0.00091 -3.08366 D74 -0.00029 -0.00003 -0.00060 0.00002 -0.00058 -0.00087 D75 0.00551 -0.00002 0.00231 -0.00495 -0.00264 0.00287 D76 3.14034 -0.00002 0.00161 -0.00335 -0.00174 3.13860 D77 -3.12735 -0.00001 0.00022 -0.00057 -0.00035 -3.12770 D78 0.00748 0.00000 -0.00048 0.00104 0.00055 0.00803 D79 -3.11342 0.00002 -0.00068 0.00216 0.00148 -3.11194 D80 0.02648 0.00001 -0.00068 0.00208 0.00140 0.02787 D81 0.03526 0.00001 0.00005 0.00049 0.00054 0.03579 D82 -3.10803 0.00000 0.00005 0.00040 0.00045 -3.10758 D83 3.14110 -0.00000 -0.00006 0.00007 0.00001 3.14112 D84 0.00280 0.00000 -0.00006 0.00021 0.00014 0.00294 D85 0.00120 0.00000 -0.00006 0.00016 0.00010 0.00130 D86 -3.13711 0.00001 -0.00006 0.00029 0.00023 -3.13688 D87 -3.14104 0.00000 0.00003 -0.00001 0.00002 -3.14102 D88 0.00059 -0.00000 -0.00001 -0.00002 -0.00002 0.00057 D89 -0.00110 -0.00000 0.00003 -0.00009 -0.00006 -0.00116 D90 3.14053 -0.00000 -0.00000 -0.00010 -0.00011 3.14043 D91 -0.00053 -0.00000 0.00002 -0.00009 -0.00007 -0.00059 D92 -3.14085 0.00000 0.00003 0.00001 0.00003 -3.14081 D93 3.13783 -0.00001 0.00003 -0.00022 -0.00020 3.13764 D94 -0.00249 -0.00000 0.00003 -0.00012 -0.00009 -0.00258 D95 -0.00025 0.00000 0.00004 -0.00005 -0.00001 -0.00026 D96 -3.14087 0.00000 0.00003 0.00001 0.00004 -3.14083 D97 3.14007 -0.00000 0.00004 -0.00015 -0.00011 3.13997 D98 -0.00055 -0.00000 0.00003 -0.00009 -0.00005 -0.00060 D99 0.00035 -0.00000 -0.00007 0.00012 0.00005 0.00039 D100 -3.14114 0.00000 0.00001 0.00003 0.00004 -3.14110 D101 3.14096 -0.00000 -0.00006 0.00006 -0.00000 3.14096 D102 -0.00052 0.00000 0.00001 -0.00003 -0.00002 -0.00054 D103 0.00034 0.00000 0.00003 -0.00004 -0.00001 0.00033 D104 -3.14130 0.00000 0.00007 -0.00003 0.00003 -3.14126 D105 -3.14136 -0.00000 -0.00004 0.00004 -0.00000 -3.14136 D106 0.00019 0.00000 -0.00001 0.00005 0.00005 0.00024 Item Value Threshold Converged? Maximum Force 0.000545 0.000002 NO RMS Force 0.000121 0.000001 NO Maximum Displacement 0.086523 0.000006 NO RMS Displacement 0.013438 0.000004 NO Predicted change in Energy=-1.042049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.202402 5.347888 7.784775 2 9 0 0.040392 7.359324 1.081933 3 9 0 2.844755 10.163171 4.826368 4 8 0 2.576991 5.929847 5.056536 5 1 0 1.626117 5.757199 5.065124 6 7 0 4.922166 6.194190 1.622986 7 7 0 4.779575 8.230212 2.631897 8 7 0 4.641370 7.226814 3.541862 9 7 0 1.782820 7.727155 8.792236 10 7 0 0.050634 9.114982 16.070606 11 6 0 4.949284 7.549932 1.507873 12 6 0 4.716013 6.030220 2.917026 13 6 0 4.290079 7.524444 4.908034 14 6 0 2.773762 7.330770 5.162253 15 6 0 1.979440 8.095437 4.054832 16 6 0 1.296274 7.378892 3.070506 17 6 0 0.701243 8.064589 2.019735 18 6 0 0.725402 9.459962 1.944538 19 6 0 1.431257 10.130715 2.913670 20 6 0 2.060802 9.482613 3.938870 21 6 0 2.385059 7.848445 6.488334 22 6 0 2.103746 7.128925 7.634305 23 6 0 1.826060 5.504444 9.431280 24 6 0 1.637025 6.841654 9.794838 25 6 0 1.297824 7.309454 11.141867 26 6 0 1.172342 6.419567 12.218779 27 6 0 0.851790 6.879176 13.484947 28 6 0 0.649553 8.251156 13.699397 29 6 0 0.773852 9.149792 12.628377 30 6 0 1.094545 8.679329 11.366617 31 6 0 0.320379 8.728506 15.001302 32 1 0 5.107104 8.057266 0.566286 33 1 0 4.617306 5.094089 3.447196 34 1 0 1.269674 6.296098 3.071304 35 1 0 0.156962 9.957878 1.161598 36 1 0 2.325028 8.925919 6.599899 37 1 0 1.749133 4.627099 10.058982 38 1 0 1.328741 5.355280 12.072984 39 1 0 0.756914 6.186062 14.313756 40 1 0 0.617560 10.209995 12.796395 41 1 0 1.193175 9.365668 10.532666 42 1 0 4.577169 8.555756 5.106352 43 1 0 4.833280 6.856083 5.581880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.324496 0.000000 3 F 5.687859 5.454062 0.000000 4 O 2.814655 4.926987 4.248024 0.000000 5 H 2.810007 4.576804 4.577627 0.966459 0.000000 6 N 6.788297 5.047969 5.507277 4.166411 4.785730 7 N 6.442186 5.061688 3.506503 4.002740 4.688356 8 N 5.242255 5.218985 3.674232 2.870195 3.683999 9 N 2.617621 7.913288 4.773886 4.220958 4.218607 10 N 9.352866 15.091148 11.633516 11.740413 11.613676 11 C 7.196794 4.931021 4.719159 4.565682 5.187617 12 C 5.520760 5.195720 4.922243 3.027043 3.773105 13 C 4.167905 5.720677 3.009736 2.345094 3.200708 14 C 3.337048 4.911327 2.853131 1.418619 1.950038 15 C 4.638018 3.624899 2.370562 2.459727 2.571553 16 C 5.212521 2.352030 3.637726 2.772054 2.591754 17 C 6.547490 1.346698 4.108026 4.159052 3.931137 18 C 7.293768 2.371920 3.645697 5.057137 4.925424 19 C 6.870063 3.601441 2.378538 4.853028 4.877947 20 C 5.648627 4.092982 1.365794 3.760024 3.916135 21 C 2.822571 5.913195 2.886418 2.401646 2.640990 22 C 1.790103 6.873433 4.200030 2.882125 2.951347 23 C 1.696208 8.737321 6.629230 4.459064 4.378033 24 C 2.567361 8.873101 6.097276 4.915937 4.852458 25 C 3.992001 10.138338 7.100861 6.369525 6.280452 26 C 4.676528 11.233600 8.453358 7.315093 7.198570 27 C 6.054830 12.438796 9.472461 8.655384 8.529468 28 C 6.769274 12.663603 9.338381 9.154373 9.040142 29 C 6.321053 11.707438 8.135534 8.423309 8.332997 30 C 5.015521 10.422494 6.931081 7.040911 6.966364 31 C 8.188337 13.989349 10.581116 10.574648 10.452810 32 H 8.239211 5.140484 5.263208 5.575816 6.135725 33 H 4.970992 5.627956 5.544334 2.729716 3.464768 34 H 4.897540 2.568886 4.529391 2.405071 2.095897 35 H 8.324801 2.602387 4.549386 6.103452 5.919598 36 H 3.771111 6.174280 2.224032 3.379631 3.589540 37 H 2.428376 9.537938 7.696020 5.235167 5.121609 38 H 4.376308 11.246298 8.827658 7.149741 7.025672 39 H 6.739404 13.303048 10.497000 9.437926 9.299281 40 H 7.160178 12.070131 8.275501 9.058944 8.978704 41 H 4.971117 9.729885 5.993793 6.611189 6.565249 42 H 4.806650 6.181402 2.379796 3.301302 4.067226 43 H 3.748188 6.593522 3.932157 2.494942 3.429355 6 7 8 9 10 6 N 0.000000 7 N 2.276756 0.000000 8 N 2.197098 1.361596 0.000000 9 N 7.975188 6.869016 5.999007 0.000000 10 N 15.524064 14.273913 13.476256 7.609283 0.000000 11 C 1.360891 1.324768 2.082384 7.944800 15.444071 12 C 1.320577 2.219302 1.351972 6.782426 14.293291 13 C 3.600090 2.432799 1.441671 4.627577 12.045983 14 C 4.293467 3.351863 2.474760 3.783631 11.383804 15 C 4.264768 3.143829 2.846668 4.755764 12.212231 16 C 4.079942 3.612549 3.381564 5.752931 13.174529 17 C 4.633788 4.127343 4.306198 6.866618 14.105091 18 C 5.327429 4.291977 4.782594 7.142250 14.146382 19 C 5.417430 3.860382 4.374026 6.360679 13.268111 20 C 4.936036 3.266254 3.450446 5.168566 12.302640 21 C 5.731063 4.555388 3.762854 2.384401 9.943519 22 C 6.704713 5.779012 4.816348 1.342266 8.906787 23 C 8.427993 7.898396 6.751131 2.313156 7.763297 24 C 8.831224 7.944270 6.947960 1.345577 6.860752 25 C 10.246402 9.240670 8.303386 2.435254 5.395172 26 C 11.242010 10.401868 9.379483 3.718018 4.833225 27 C 12.559589 11.620735 10.646442 4.858747 3.510884 28 C 12.974052 11.813005 10.961725 5.063506 2.593748 29 C 12.126942 10.808379 10.060830 4.214011 3.517555 30 C 10.759412 9.490864 8.713012 2.829805 4.838083 31 C 14.372840 13.158074 12.338753 6.457084 1.168562 32 H 2.149854 2.098555 3.124197 8.878406 16.342294 33 H 2.151953 3.244427 2.134960 6.598242 14.013299 34 H 3.930485 4.031536 3.529305 5.919486 13.357171 35 H 6.089779 5.149287 5.764919 8.114566 14.933194 36 H 6.243167 4.717399 4.195712 2.556827 9.741812 37 H 9.148220 8.793611 7.589230 3.349049 7.691919 38 H 11.082370 10.455028 9.341102 4.073731 5.634704 39 H 13.356834 12.523026 11.498081 5.823627 3.487682 40 H 12.629386 11.160597 10.523156 4.853412 3.498702 41 H 10.165925 8.750638 8.083074 2.462011 5.660126 42 H 4.222542 2.503972 2.053738 4.699011 11.875062 43 H 4.014828 3.254767 2.082293 4.513364 11.746901 11 12 13 14 15 11 C 0.000000 12 C 2.085582 0.000000 13 C 3.463566 2.525518 0.000000 14 C 4.258570 3.241113 1.549631 0.000000 15 C 3.950259 3.612278 2.528446 1.562704 0.000000 16 C 3.976878 3.679278 3.515759 2.561385 1.396083 17 C 4.309608 4.589353 4.638294 3.835264 2.403406 18 C 4.656186 5.351060 5.023491 4.368402 2.808537 19 C 4.584018 5.253922 4.352356 3.833816 2.396897 20 C 4.241265 4.473626 3.121439 2.575929 1.394391 21 C 5.609755 4.636112 2.496283 1.475659 2.479409 22 C 6.768123 5.503073 3.516965 2.569183 3.709747 23 C 8.758934 7.145892 5.532770 4.739008 5.970173 24 C 8.952458 7.579109 5.602299 4.795023 5.885311 25 C 10.305572 8.998248 6.918128 6.159110 7.162991 26 C 11.413435 9.961516 8.024215 7.293106 8.373170 27 C 12.676343 11.284233 9.262918 8.553663 9.574861 28 C 12.946530 11.735765 9.543040 8.845462 9.737068 29 C 11.985799 10.935388 8.637668 7.940497 8.721857 30 C 10.645627 9.567048 7.297842 6.567535 7.388246 31 C 14.313924 13.138953 10.912486 10.236193 11.089566 32 H 1.081148 3.128553 4.449966 5.205304 4.685476 33 H 3.146800 1.080354 2.854427 3.367909 4.041738 34 H 4.189982 3.460021 3.742361 2.775770 2.169957 35 H 5.374426 6.268411 6.086053 5.454776 3.893702 36 H 5.891416 5.259795 2.947536 2.193785 2.699352 37 H 9.586729 7.859940 6.432984 5.686621 6.937739 38 H 11.381844 9.785741 8.050547 7.331360 8.498390 39 H 13.543513 12.065828 10.136179 9.440765 10.506465 40 H 12.380246 11.483457 9.106362 8.439151 9.096208 41 H 9.942441 9.029594 6.679626 5.956543 6.647859 42 H 3.754890 3.345260 1.088740 2.180824 2.840032 43 H 4.134297 2.792355 1.093545 2.154768 3.465873 16 17 18 19 20 16 C 0.000000 17 C 1.388655 0.000000 18 C 2.434040 1.397606 0.000000 19 C 2.759592 2.366626 1.373812 0.000000 20 C 2.400875 2.746320 2.400243 1.366528 0.000000 21 C 3.617663 4.780203 5.098778 4.347036 3.045557 22 C 4.641417 5.862242 6.301350 5.634481 4.381545 23 C 6.652343 7.921525 8.538669 8.002343 6.785831 24 C 6.754359 7.926126 8.325491 7.629595 6.437904 25 C 8.071660 9.172755 9.462728 8.699457 7.562270 26 C 9.199269 10.341592 10.723981 10.021212 8.872908 27 C 10.435893 11.527314 11.826135 11.075206 9.968309 28 C 10.684214 11.681267 11.817093 10.976143 9.938612 29 C 9.734573 10.664250 10.688450 9.786211 8.790594 30 C 8.399839 9.375330 9.461566 8.583252 7.533283 31 C 12.046482 13.004112 13.083507 12.219291 11.223866 32 H 4.610177 4.639415 4.802754 4.829209 4.762971 33 H 4.048638 5.118306 6.038687 5.983574 5.102607 34 H 1.083121 2.134589 3.402333 3.841256 3.395944 35 H 3.404869 2.148764 1.088136 2.173352 3.400548 36 H 3.988514 4.935228 4.951403 3.979780 2.731447 37 H 7.524377 8.805902 9.499937 9.024762 7.818499 38 H 9.227170 10.430816 10.945220 10.329971 9.150661 39 H 11.319206 12.436837 12.795193 12.082094 10.963833 40 H 10.152276 10.988456 10.878280 9.916483 9.003765 41 H 7.722806 8.625822 8.601375 7.661010 6.651661 42 H 4.036576 4.979081 5.064658 4.145493 2.924753 43 H 4.369295 5.587762 6.073311 5.423681 4.157496 21 22 23 24 25 21 C 0.000000 22 C 1.382061 0.000000 23 C 3.803649 2.438271 0.000000 24 C 3.536403 2.228958 1.398586 0.000000 25 C 4.809154 3.603484 2.542284 1.465736 0.000000 26 C 6.029126 4.731607 3.005819 2.503912 1.402634 27 C 7.227931 5.988304 4.389910 3.772918 2.423656 28 C 7.427892 6.337146 5.210127 4.267011 2.801431 29 C 6.479939 5.549169 4.961566 3.755198 2.423036 30 C 5.114043 4.165621 3.789531 2.478271 1.402995 31 C 8.803864 7.746722 6.609599 5.692191 4.226623 32 H 6.521027 7.735558 9.791336 9.934049 11.265556 33 H 4.670966 5.290597 6.615792 7.226937 8.668031 34 H 3.915350 4.712776 6.433162 6.755626 8.133983 35 H 6.147215 7.327270 9.539738 9.297003 10.388527 36 H 1.084897 2.085222 4.469024 3.876228 4.929258 37 H 4.850876 3.501991 1.081509 2.233069 2.927687 38 H 6.206447 4.842346 2.692244 2.737571 2.164885 39 H 8.164043 6.878809 5.044428 4.650271 3.408148 40 H 6.963663 6.192650 5.909881 4.625405 3.407838 41 H 4.480979 3.772619 4.064806 2.666840 2.147113 42 H 2.686170 3.813687 5.965242 5.793487 6.981032 43 H 2.792889 3.425966 5.068351 5.288220 6.604427 26 27 28 29 30 26 C 0.000000 27 C 1.384621 0.000000 28 C 2.412521 1.403288 0.000000 29 C 2.789389 2.428062 1.403596 0.000000 30 C 2.416352 2.790484 2.413133 1.384275 0.000000 31 C 3.714764 2.449847 1.425193 2.452324 3.716542 32 H 12.407457 13.652377 13.870326 12.863309 11.538403 33 H 9.516582 10.868399 11.437559 10.747788 9.379820 34 H 9.148826 10.438322 10.824194 9.986344 8.632653 35 H 11.653836 12.721090 12.663016 11.511758 10.327448 36 H 6.259576 7.332358 7.325667 6.228869 4.929148 37 H 2.865372 4.196941 5.253141 5.292232 4.308012 38 H 1.085552 2.131521 3.390076 3.874878 3.406333 39 H 2.148496 1.084589 2.157215 3.409470 3.875049 40 H 3.874115 3.409300 2.157194 1.084752 2.148189 41 H 3.394542 3.874939 3.400860 2.148125 1.084557 42 H 8.169624 9.321492 9.453008 8.449790 7.164835 43 H 7.592196 8.849365 9.238175 8.449448 7.124995 31 32 33 34 35 31 C 0.000000 32 H 15.222778 0.000000 33 H 12.851846 4.161726 0.000000 34 H 12.212397 4.909450 3.576697 0.000000 35 H 13.895160 5.335787 6.983915 4.277118 0.000000 36 H 8.639512 6.700671 5.465986 4.525563 5.944794 37 H 6.579469 10.637353 7.222202 7.200215 10.493601 38 H 4.579355 12.408902 9.235101 9.050905 11.900223 39 H 2.669701 14.540237 11.583486 11.254678 13.695467 40 H 2.672965 13.204765 11.383233 10.503392 11.646640 41 H 4.597440 10.787005 8.954046 8.068459 9.446765 42 H 10.773121 4.597991 3.838952 4.492995 6.088124 43 H 10.611209 5.164688 2.776354 4.394982 7.143386 36 37 38 39 40 36 H 0.000000 37 H 5.547681 0.000000 38 H 6.610348 2.182471 0.000000 39 H 8.334830 4.638746 2.457284 0.000000 40 H 6.554453 6.320018 4.959572 4.302772 0.000000 41 H 4.115959 4.794529 4.298158 4.959522 2.483685 42 H 2.727607 6.925365 8.326421 10.246272 8.806348 43 H 3.407625 5.875779 7.527857 9.659780 9.003902 41 42 43 41 H 0.000000 42 H 6.446103 0.000000 43 H 6.637670 1.783426 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): 0.3461733 0.0569848 0.0542790 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 2810.1247769431 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= 0.000685 -0.002353 0.002394 Rot= 1.000000 0.000055 0.000015 -0.000013 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= 36771003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1903 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2050 1763. EnCoef did 70 forward-backward iterations Error on total polarization charges = 0.00557 SCF Done: E(RM06L) = -1754.60468293 A.U. after 13 cycles NFock= 13 Conv=0.89D-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 0.000234979 -0.000063251 -0.000169360 2 9 0.000067627 0.000083867 0.000118055 3 9 -0.000049266 0.000124533 -0.000071912 4 8 0.000134803 -0.000110336 0.000038127 5 1 -0.000132066 0.000007423 -0.000024732 6 7 0.000065292 -0.000005670 0.000164130 7 7 0.000143419 0.000057266 -0.000049596 8 7 0.000032719 -0.000136072 0.000122499 9 7 0.000058577 0.000012929 -0.000030258 10 7 0.000000616 0.000114424 -0.000067748 11 6 -0.000145148 -0.000048715 0.000055751 12 6 -0.000011795 -0.000018125 -0.000189863 13 6 0.000024793 0.000079082 -0.000155943 14 6 0.000175122 0.000255826 -0.000034659 15 6 -0.000177818 -0.000232451 -0.000054790 16 6 0.000009756 0.000066638 0.000143870 17 6 -0.000059249 -0.000189959 -0.000143959 18 6 0.000120450 0.000204764 0.000082070 19 6 -0.000042347 -0.000253814 0.000017730 20 6 -0.000071036 0.000315364 -0.000056227 21 6 -0.000113238 -0.000033380 0.000145102 22 6 -0.000187778 0.000105018 0.000010831 23 6 -0.000223330 0.000063887 0.000111391 24 6 0.000144093 -0.000101655 -0.000062371 25 6 0.000021734 -0.000060492 -0.000006735 26 6 -0.000029249 0.000080342 0.000080063 27 6 0.000023431 -0.000044461 -0.000087278 28 6 -0.000023092 0.000216749 0.000019778 29 6 0.000026066 -0.000107954 -0.000108055 30 6 -0.000048994 0.000127015 0.000084331 31 6 0.000000621 -0.000268265 0.000091737 32 1 -0.000001180 0.000002010 0.000014626 33 1 0.000003111 -0.000033245 -0.000013704 34 1 0.000030373 -0.000047645 -0.000017786 35 1 -0.000009820 0.000005722 0.000004166 36 1 0.000004785 -0.000068733 0.000021538 37 1 -0.000016044 0.000007953 0.000010923 38 1 0.000006400 -0.000021754 -0.000006898 39 1 -0.000002841 -0.000006791 0.000015080 40 1 -0.000004855 0.000022752 0.000002111 41 1 0.000006208 -0.000019107 -0.000008316 42 1 0.000026811 -0.000049941 0.000034280 43 1 -0.000012638 -0.000031749 -0.000028000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315364 RMS 0.000100837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348643 RMS 0.000078029 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= -3.71D-06 DEPred=-1.04D-05 R= 3.56D-01 Trust test= 3.56D-01 RLast= 4.26D-02 DXMaxT set to 2.77D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00503 0.00990 0.01054 0.01166 0.01207 Eigenvalues --- 0.01364 0.01480 0.01567 0.01634 0.01652 Eigenvalues --- 0.01753 0.01799 0.01829 0.01958 0.02000 Eigenvalues --- 0.02044 0.02046 0.02051 0.02122 0.02131 Eigenvalues --- 0.02147 0.02172 0.02173 0.02180 0.02192 Eigenvalues --- 0.02208 0.02210 0.02213 0.02243 0.02279 Eigenvalues --- 0.02293 0.02330 0.02438 0.02452 0.02475 Eigenvalues --- 0.02523 0.03350 0.04985 0.05498 0.06981 Eigenvalues --- 0.07130 0.07683 0.09333 0.12626 0.14366 Eigenvalues --- 0.15937 0.15980 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16017 Eigenvalues --- 0.16657 0.17361 0.19858 0.21997 0.22087 Eigenvalues --- 0.22525 0.22958 0.23485 0.23547 0.23650 Eigenvalues --- 0.23757 0.23964 0.24870 0.24880 0.24915 Eigenvalues --- 0.24971 0.24987 0.24999 0.25137 0.25527 Eigenvalues --- 0.26370 0.26501 0.27348 0.28535 0.33811 Eigenvalues --- 0.34169 0.34444 0.34835 0.34874 0.35030 Eigenvalues --- 0.35126 0.35140 0.35164 0.35298 0.35399 Eigenvalues --- 0.35593 0.35620 0.35837 0.36261 0.36964 Eigenvalues --- 0.39424 0.41011 0.41418 0.41680 0.42278 Eigenvalues --- 0.43779 0.43839 0.44203 0.45134 0.45189 Eigenvalues --- 0.46139 0.46204 0.46671 0.46839 0.48348 Eigenvalues --- 0.48778 0.49405 0.50581 0.51253 0.52270 Eigenvalues --- 0.53041 0.53326 0.53719 0.55027 0.56301 Eigenvalues --- 0.58507 0.62504 1.22425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.15219333D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55876 0.38586 0.05538 Iteration 1 RMS(Cart)= 0.00507526 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38280 0.00005 0.00011 0.00015 0.00026 3.38306 R2 3.20537 0.00013 -0.00003 0.00043 0.00039 3.20576 R3 2.54489 -0.00016 -0.00006 -0.00023 -0.00030 2.54459 R4 2.58098 -0.00001 -0.00044 0.00030 -0.00014 2.58084 R5 1.82634 0.00013 -0.00041 0.00077 0.00036 1.82671 R6 2.68080 0.00010 0.00021 0.00009 0.00031 2.68111 R7 2.57171 -0.00002 0.00013 -0.00019 -0.00006 2.57165 R8 2.49553 -0.00017 -0.00015 0.00002 -0.00013 2.49540 R9 2.57304 0.00002 -0.00008 0.00030 0.00022 2.57326 R10 2.50345 -0.00005 -0.00006 -0.00000 -0.00007 2.50338 R11 2.55486 0.00008 0.00005 0.00005 0.00010 2.55496 R12 2.72436 -0.00004 -0.00002 -0.00009 -0.00011 2.72426 R13 2.53652 -0.00008 -0.00015 -0.00000 -0.00015 2.53637 R14 2.54277 0.00000 0.00021 -0.00020 0.00000 2.54277 R15 2.20826 -0.00002 0.00002 -0.00004 -0.00002 2.20824 R16 2.04307 -0.00001 -0.00029 0.00041 0.00012 2.04319 R17 2.04157 0.00002 -0.00025 0.00040 0.00015 2.04172 R18 2.92838 0.00010 0.00003 0.00005 0.00008 2.92845 R19 2.05742 -0.00003 -0.00027 0.00036 0.00009 2.05751 R20 2.06650 -0.00000 -0.00026 0.00038 0.00012 2.06663 R21 2.95308 0.00012 0.00065 -0.00060 0.00005 2.95314 R22 2.78859 0.00005 -0.00015 0.00025 0.00010 2.78870 R23 2.63821 -0.00008 -0.00009 -0.00002 -0.00011 2.63811 R24 2.63502 0.00033 0.00045 -0.00010 0.00035 2.63537 R25 2.62418 0.00000 -0.00002 0.00005 0.00003 2.62421 R26 2.04680 0.00004 -0.00020 0.00038 0.00018 2.04698 R27 2.64109 0.00007 0.00012 0.00002 0.00015 2.64124 R28 2.59613 -0.00019 -0.00015 -0.00023 -0.00038 2.59575 R29 2.05628 0.00001 -0.00022 0.00031 0.00009 2.05637 R30 2.58236 -0.00016 -0.00005 -0.00022 -0.00026 2.58210 R31 2.61172 -0.00012 0.00007 -0.00019 -0.00013 2.61159 R32 2.05016 -0.00007 -0.00028 0.00026 -0.00002 2.05014 R33 2.64294 -0.00007 -0.00010 -0.00008 -0.00018 2.64277 R34 2.04376 0.00000 -0.00024 0.00034 0.00010 2.04386 R35 2.76984 0.00002 0.00002 0.00001 0.00002 2.76986 R36 2.65059 -0.00001 0.00006 -0.00010 -0.00005 2.65055 R37 2.65128 0.00006 0.00004 0.00005 0.00010 2.65137 R38 2.61656 -0.00008 -0.00002 -0.00010 -0.00013 2.61643 R39 2.05140 0.00002 -0.00027 0.00044 0.00017 2.05156 R40 2.65183 0.00002 0.00003 0.00001 0.00004 2.65187 R41 2.04958 0.00002 -0.00024 0.00038 0.00014 2.04971 R42 2.65241 0.00001 0.00004 -0.00003 0.00001 2.65242 R43 2.69322 -0.00003 -0.00009 0.00005 -0.00004 2.69319 R44 2.61590 -0.00007 -0.00005 -0.00006 -0.00010 2.61580 R45 2.04988 0.00002 -0.00023 0.00038 0.00015 2.05003 R46 2.04952 -0.00001 -0.00022 0.00030 0.00008 2.04959 A1 1.54833 -0.00007 -0.00001 -0.00019 -0.00020 1.54813 A2 1.88832 -0.00005 0.00021 -0.00063 -0.00043 1.88790 A3 1.78206 0.00002 -0.00045 0.00078 0.00032 1.78238 A4 1.77381 -0.00006 -0.00058 0.00087 0.00029 1.77410 A5 1.91533 -0.00001 0.00031 -0.00055 -0.00023 1.91510 A6 2.10123 0.00001 -0.00016 0.00016 -0.00000 2.10122 A7 2.25769 -0.00000 -0.00021 0.00045 0.00024 2.25793 A8 1.95561 -0.00005 -0.00005 -0.00005 -0.00010 1.95552 A9 2.02333 0.00005 0.00064 -0.00096 -0.00033 2.02300 A10 2.14606 -0.00002 -0.00029 0.00045 0.00016 2.14622 A11 2.11376 -0.00004 -0.00035 0.00051 0.00015 2.11392 A12 1.93008 -0.00000 0.00008 -0.00013 -0.00005 1.93003 A13 2.21771 -0.00003 -0.00000 -0.00008 -0.00008 2.21763 A14 2.13539 0.00003 -0.00008 0.00021 0.00014 2.13553 A15 1.94775 0.00006 0.00002 0.00021 0.00022 1.94797 A16 1.87960 0.00005 0.00048 0.00007 0.00054 1.88015 A17 1.91422 -0.00009 -0.00038 -0.00022 -0.00060 1.91362 A18 1.92466 0.00003 0.00048 -0.00013 0.00036 1.92502 A19 1.88449 -0.00006 -0.00038 -0.00009 -0.00048 1.88402 A20 1.91317 0.00000 -0.00022 0.00017 -0.00005 1.91312 A21 1.82030 -0.00015 -0.00063 0.00001 -0.00062 1.81968 A22 1.93896 -0.00005 -0.00054 0.00001 -0.00053 1.93843 A23 1.95721 -0.00005 -0.00052 -0.00035 -0.00087 1.95634 A24 1.89648 0.00021 0.00072 0.00023 0.00094 1.89743 A25 1.94049 0.00011 0.00031 0.00060 0.00091 1.94140 A26 1.90845 -0.00007 0.00064 -0.00045 0.00019 1.90865 A27 2.09120 -0.00029 -0.00078 0.00030 -0.00048 2.09072 A28 2.11305 0.00035 0.00090 -0.00041 0.00049 2.11354 A29 2.07204 -0.00006 -0.00007 0.00012 0.00005 2.07209 A30 2.08260 0.00004 0.00032 -0.00020 0.00012 2.08273 A31 2.12304 -0.00002 -0.00031 0.00024 -0.00007 2.12296 A32 2.07564 -0.00002 0.00003 -0.00014 -0.00011 2.07553 A33 2.06986 0.00001 0.00002 0.00007 0.00009 2.06995 A34 2.08734 0.00001 0.00014 -0.00012 0.00002 2.08736 A35 2.12504 -0.00002 -0.00018 0.00006 -0.00011 2.12493 A36 2.04698 -0.00002 -0.00021 -0.00000 -0.00022 2.04676 A37 2.07892 0.00002 0.00008 0.00008 0.00016 2.07908 A38 2.15624 0.00000 0.00013 -0.00008 0.00004 2.15628 A39 2.13456 0.00014 0.00058 0.00005 0.00064 2.13520 A40 2.06594 0.00024 0.00080 -0.00031 0.00049 2.06643 A41 2.11251 -0.00015 -0.00033 0.00028 -0.00004 2.11247 A42 2.10287 -0.00008 -0.00047 0.00001 -0.00046 2.10241 A43 2.23459 -0.00026 -0.00020 -0.00042 -0.00061 2.23397 A44 2.04361 0.00016 0.00034 0.00012 0.00046 2.04407 A45 2.00482 0.00010 -0.00015 0.00032 0.00016 2.00498 A46 1.96502 0.00008 0.00003 0.00015 0.00018 1.96520 A47 2.18518 -0.00018 -0.00018 -0.00023 -0.00042 2.18477 A48 2.13169 0.00010 0.00013 0.00005 0.00018 2.13187 A49 1.95041 -0.00001 0.00002 -0.00001 0.00001 1.95042 A50 2.09936 0.00002 -0.00009 0.00019 0.00010 2.09946 A51 2.23336 -0.00001 0.00008 -0.00018 -0.00009 2.23326 A52 2.00520 0.00005 0.00001 0.00013 0.00014 2.00534 A53 2.09417 -0.00003 0.00003 -0.00017 -0.00014 2.09403 A54 2.18380 -0.00002 -0.00005 0.00004 -0.00001 2.18379 A55 2.12212 -0.00000 -0.00011 0.00015 0.00004 2.12216 A56 2.08561 0.00002 0.00008 -0.00003 0.00005 2.08566 A57 2.07545 -0.00002 0.00003 -0.00012 -0.00008 2.07537 A58 2.10855 0.00002 -0.00001 0.00007 0.00007 2.10862 A59 2.10134 -0.00002 0.00005 -0.00013 -0.00008 2.10126 A60 2.07328 -0.00001 -0.00004 0.00005 0.00001 2.07329 A61 2.09168 0.00001 -0.00007 0.00014 0.00007 2.09174 A62 2.10240 -0.00000 -0.00003 0.00003 0.00000 2.10241 A63 2.08911 -0.00001 0.00010 -0.00017 -0.00007 2.08904 A64 2.09045 -0.00003 0.00011 -0.00027 -0.00015 2.09030 A65 2.09480 -0.00006 -0.00009 0.00003 -0.00006 2.09474 A66 2.09793 0.00008 -0.00002 0.00023 0.00021 2.09814 A67 2.09260 0.00003 -0.00007 0.00019 0.00012 2.09272 A68 2.08840 -0.00001 0.00010 -0.00019 -0.00009 2.08831 A69 2.10219 -0.00001 -0.00003 -0.00000 -0.00003 2.10216 A70 2.10763 -0.00001 0.00000 -0.00002 -0.00002 2.10761 A71 2.07320 -0.00002 0.00008 -0.00021 -0.00013 2.07307 A72 2.10235 0.00003 -0.00008 0.00023 0.00015 2.10250 A73 3.13710 0.00028 0.00199 0.00532 0.00731 3.14441 A74 3.14157 0.00000 0.00008 0.00001 0.00008 3.14165 D1 -0.01578 0.00010 0.00144 0.00133 0.00277 -0.01301 D2 3.07189 0.00006 0.00115 0.00055 0.00170 3.07359 D3 0.00705 -0.00010 -0.00159 -0.00124 -0.00283 0.00422 D4 3.13858 -0.00003 -0.00039 -0.00053 -0.00092 3.13766 D5 -2.98559 -0.00003 -0.00099 0.00171 0.00071 -2.98488 D6 -0.94557 0.00012 -0.00076 0.00198 0.00122 -0.94435 D7 1.19600 -0.00004 -0.00070 0.00116 0.00046 1.19645 D8 0.00329 0.00006 0.00054 0.00055 0.00109 0.00438 D9 3.13585 -0.00000 0.00017 -0.00033 -0.00017 3.13568 D10 -0.01291 -0.00003 -0.00037 -0.00015 -0.00052 -0.01343 D11 3.13179 -0.00002 0.00014 -0.00057 -0.00043 3.13136 D12 -0.01497 0.00004 0.00019 0.00056 0.00075 -0.01422 D13 -3.02625 0.00003 0.00062 0.00010 0.00072 -3.02553 D14 0.00726 -0.00006 -0.00046 -0.00070 -0.00116 0.00610 D15 -3.12547 -0.00000 -0.00010 0.00017 0.00007 -3.12540 D16 0.01857 -0.00000 0.00013 -0.00028 -0.00015 0.01842 D17 -3.12596 -0.00001 -0.00035 0.00012 -0.00024 -3.12619 D18 3.01469 0.00000 -0.00033 0.00019 -0.00014 3.01455 D19 -0.12984 -0.00001 -0.00082 0.00059 -0.00023 -0.13007 D20 1.71448 0.00008 0.00063 0.00029 0.00092 1.71540 D21 -0.40023 -0.00003 -0.00029 0.00027 -0.00002 -0.40025 D22 -2.48119 -0.00001 -0.00009 0.00016 0.00007 -2.48113 D23 -1.26827 0.00008 0.00111 -0.00018 0.00092 -1.26734 D24 2.90021 -0.00003 0.00019 -0.00020 -0.00001 2.90020 D25 0.81924 -0.00001 0.00039 -0.00031 0.00007 0.81932 D26 0.02030 -0.00006 -0.00087 -0.00104 -0.00191 0.01839 D27 -3.06925 -0.00002 -0.00058 -0.00028 -0.00086 -3.07011 D28 -0.01522 -0.00001 -0.00037 0.00008 -0.00028 -0.01551 D29 3.13191 0.00002 0.00010 0.00053 0.00063 3.13254 D30 1.19392 -0.00009 -0.00469 0.00010 -0.00459 1.18934 D31 -0.87533 -0.00006 -0.00407 -0.00002 -0.00409 -0.87942 D32 -2.97650 -0.00018 -0.00553 0.00001 -0.00551 -2.98201 D33 -3.00097 0.00003 -0.00375 0.00023 -0.00352 -3.00449 D34 1.21297 0.00006 -0.00314 0.00011 -0.00303 1.20994 D35 -0.88820 -0.00006 -0.00459 0.00015 -0.00445 -0.89265 D36 -0.91107 0.00002 -0.00397 0.00031 -0.00367 -0.91474 D37 -2.98032 0.00005 -0.00336 0.00018 -0.00317 -2.98349 D38 1.20170 -0.00007 -0.00481 0.00022 -0.00459 1.19710 D39 -0.08966 -0.00004 -0.00106 -0.00098 -0.00205 -0.09170 D40 -3.10373 -0.00006 -0.00145 -0.00109 -0.00254 -3.10627 D41 1.90317 -0.00013 -0.00170 -0.00083 -0.00253 1.90064 D42 -1.11091 -0.00015 -0.00209 -0.00094 -0.00303 -1.11393 D43 -2.25912 0.00010 -0.00048 -0.00023 -0.00071 -2.25983 D44 1.00999 0.00008 -0.00086 -0.00034 -0.00120 1.00878 D45 0.21525 -0.00002 0.00039 -0.00085 -0.00046 0.21480 D46 -2.94733 -0.00001 0.00007 -0.00002 0.00006 -2.94727 D47 -1.81510 0.00013 0.00131 -0.00104 0.00027 -1.81483 D48 1.30550 0.00014 0.00099 -0.00020 0.00079 1.30629 D49 2.37400 -0.00016 -0.00020 -0.00140 -0.00160 2.37240 D50 -0.78858 -0.00015 -0.00052 -0.00057 -0.00109 -0.78967 D51 -3.03478 -0.00002 -0.00059 0.00062 0.00004 -3.03475 D52 0.03978 -0.00004 0.00019 -0.00121 -0.00102 0.03876 D53 -0.01772 0.00003 -0.00014 0.00069 0.00055 -0.01717 D54 3.05684 0.00001 0.00063 -0.00114 -0.00051 3.05634 D55 -0.00996 -0.00001 0.00056 -0.00011 0.00045 -0.00951 D56 3.06689 -0.00001 0.00055 -0.00045 0.00010 3.06699 D57 -3.02541 -0.00001 0.00023 -0.00023 0.00001 -3.02540 D58 0.05144 -0.00001 0.00022 -0.00057 -0.00035 0.05110 D59 -3.13596 -0.00000 0.00029 -0.00057 -0.00028 -3.13624 D60 -0.04114 -0.00002 -0.00013 -0.00019 -0.00032 -0.04146 D61 0.07083 0.00002 -0.00044 0.00120 0.00075 0.07158 D62 -3.11754 0.00000 -0.00087 0.00158 0.00071 -3.11682 D63 -3.12387 -0.00002 -0.00015 -0.00005 -0.00020 -3.12406 D64 0.06521 0.00000 -0.00001 0.00024 0.00023 0.06544 D65 0.06495 -0.00000 0.00029 -0.00044 -0.00016 0.06480 D66 -3.02915 0.00002 0.00042 -0.00015 0.00027 -3.02888 D67 -0.03069 0.00002 -0.00020 0.00058 0.00038 -0.03030 D68 3.06113 -0.00000 -0.00034 0.00028 -0.00006 3.06107 D69 3.04805 0.00000 -0.00003 -0.00045 -0.00048 3.04757 D70 -0.02706 -0.00001 -0.00006 -0.00008 -0.00013 -0.02719 D71 0.03734 0.00004 0.00018 0.00068 0.00086 0.03820 D72 3.12012 -0.00001 -0.00014 -0.00017 -0.00031 3.11982 D73 -3.08366 0.00002 0.00049 -0.00014 0.00035 -3.08331 D74 -0.00087 -0.00002 0.00017 -0.00098 -0.00081 -0.00168 D75 0.00287 0.00009 0.00150 0.00096 0.00246 0.00533 D76 3.13860 0.00006 0.00100 0.00049 0.00149 3.14009 D77 -3.12770 0.00001 0.00019 0.00018 0.00036 -3.12733 D78 0.00803 -0.00002 -0.00031 -0.00029 -0.00061 0.00743 D79 -3.11194 -0.00001 -0.00075 0.00056 -0.00019 -3.11213 D80 0.02787 -0.00001 -0.00071 0.00065 -0.00007 0.02781 D81 0.03579 0.00002 -0.00023 0.00105 0.00082 0.03662 D82 -3.10758 0.00003 -0.00019 0.00114 0.00095 -3.10663 D83 3.14112 0.00000 -0.00001 0.00010 0.00009 3.14121 D84 0.00294 0.00000 -0.00007 0.00021 0.00014 0.00308 D85 0.00130 -0.00000 -0.00005 0.00002 -0.00003 0.00126 D86 -3.13688 -0.00000 -0.00011 0.00013 0.00002 -3.13686 D87 -3.14102 -0.00000 -0.00001 -0.00010 -0.00011 -3.14113 D88 0.00057 -0.00000 0.00001 -0.00017 -0.00016 0.00041 D89 -0.00116 0.00000 0.00003 -0.00002 0.00001 -0.00115 D90 3.14043 -0.00000 0.00005 -0.00008 -0.00003 3.14039 D91 -0.00059 0.00000 0.00003 -0.00001 0.00003 -0.00057 D92 -3.14081 0.00000 -0.00001 0.00004 0.00003 -3.14078 D93 3.13764 0.00000 0.00009 -0.00011 -0.00002 3.13761 D94 -0.00258 -0.00000 0.00005 -0.00007 -0.00002 -0.00260 D95 -0.00026 -0.00000 0.00001 -0.00001 0.00000 -0.00026 D96 -3.14083 -0.00000 -0.00001 -0.00003 -0.00004 -3.14087 D97 3.13997 0.00000 0.00005 -0.00005 0.00000 3.13997 D98 -0.00060 -0.00000 0.00003 -0.00007 -0.00004 -0.00064 D99 0.00039 -0.00000 -0.00003 0.00001 -0.00002 0.00037 D100 -3.14110 0.00000 -0.00001 0.00003 0.00002 -3.14109 D101 3.14096 0.00000 -0.00001 0.00003 0.00002 3.14098 D102 -0.00054 0.00000 0.00001 0.00005 0.00006 -0.00048 D103 0.00033 0.00000 0.00001 0.00001 0.00002 0.00034 D104 -3.14126 0.00000 -0.00001 0.00007 0.00006 -3.14120 D105 -3.14136 -0.00000 -0.00001 -0.00002 -0.00003 -3.14139 D106 0.00024 0.00000 -0.00002 0.00004 0.00002 0.00026 Item Value Threshold Converged? Maximum Force 0.000349 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.030415 0.000006 NO RMS Displacement 0.005075 0.000004 NO Predicted change in Energy=-4.573441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.205775 5.351608 7.782236 2 9 0 0.041232 7.358422 1.082626 3 9 0 2.838939 10.170276 4.826031 4 8 0 2.578270 5.935167 5.057347 5 1 0 1.627152 5.762788 5.066042 6 7 0 4.923296 6.183208 1.628217 7 7 0 4.781563 8.223781 2.627350 8 7 0 4.642624 7.224787 3.542207 9 7 0 1.784805 7.729654 8.792551 10 7 0 0.048789 9.115879 16.068918 11 6 0 4.950313 7.538330 1.506369 12 6 0 4.716909 6.025241 2.922897 13 6 0 4.291159 7.529196 4.906780 14 6 0 2.774903 7.336337 5.162232 15 6 0 1.978830 8.099645 4.055090 16 6 0 1.297118 7.381378 3.071092 17 6 0 0.700312 8.065362 2.020188 18 6 0 0.721014 9.460860 1.944843 19 6 0 1.425044 10.133110 2.913980 20 6 0 2.056551 9.487221 3.939185 21 6 0 2.386333 7.853513 6.488608 22 6 0 2.105338 7.132858 7.633863 23 6 0 1.825957 5.505951 9.428367 24 6 0 1.638289 6.842744 9.793802 25 6 0 1.298567 7.308887 11.141288 26 6 0 1.172057 6.417658 12.216937 27 6 0 0.850940 6.875632 13.483481 28 6 0 0.649072 8.247397 13.699785 29 6 0 0.774371 9.147361 12.629993 30 6 0 1.095650 8.678574 11.367819 31 6 0 0.319262 8.722908 15.002182 32 1 0 5.108426 8.041171 0.562351 33 1 0 4.617865 5.091467 3.457302 34 1 0 1.273784 6.298415 3.071665 35 1 0 0.151146 9.957471 1.162044 36 1 0 2.325678 8.930864 6.600934 37 1 0 1.747911 4.627792 10.054884 38 1 0 1.328180 5.353431 12.069756 39 1 0 0.755303 6.181375 14.311342 40 1 0 0.618382 10.207470 12.799393 41 1 0 1.195122 9.365952 10.534771 42 1 0 4.578538 8.561304 5.100738 43 1 0 4.834233 6.863552 5.583517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.321020 0.000000 3 F 5.688550 5.454060 0.000000 4 O 2.811461 4.925508 4.249424 0.000000 5 H 2.807416 4.574800 4.577334 0.966652 0.000000 6 N 6.778528 5.051074 5.519717 4.161683 4.781209 7 N 6.438704 5.060212 3.520913 3.999643 4.685511 8 N 5.236876 5.219215 3.684751 2.867111 3.681383 9 N 2.617834 7.913331 4.775051 4.219184 4.216668 10 N 9.353685 15.088992 11.631818 11.737542 11.610243 11 C 7.190323 4.930619 4.733413 4.561378 5.183360 12 C 5.511148 5.198646 4.932545 3.022874 3.769423 13 C 4.166409 5.719719 3.015090 2.344693 3.200390 14 C 3.335787 4.910868 2.854530 1.418782 1.950036 15 C 4.636252 3.624808 2.371002 2.459433 2.570331 16 C 5.209655 2.351972 3.637990 2.770937 2.590093 17 C 6.544622 1.346541 4.108180 4.157979 3.929135 18 C 7.291476 2.371870 3.645561 5.056440 4.923282 19 C 6.868203 3.601067 2.378322 4.852492 4.875646 20 C 5.647531 4.093070 1.365720 3.760261 3.914791 21 C 2.822340 5.913481 2.887283 2.401125 2.640300 22 C 1.790239 6.872417 4.200951 2.880375 2.949484 23 C 1.696416 8.733171 6.630502 4.456008 4.374399 24 C 2.567474 8.871365 6.098588 4.913376 4.849551 25 C 3.992142 10.137062 7.102307 6.367031 6.277500 26 C 4.676708 11.231059 8.454947 7.312315 7.195225 27 C 6.054950 12.436637 9.474084 8.652623 8.526090 28 C 6.769512 12.663035 9.340048 9.152046 9.037225 29 C 6.321187 11.708095 8.136991 8.421236 8.330422 30 C 5.015724 10.423042 6.932476 7.038928 6.963957 31 C 8.188541 13.989037 10.582896 10.572339 10.449869 32 H 8.233218 5.139385 5.278506 5.571529 6.131357 33 H 4.958923 5.632383 5.552684 2.726156 3.461659 34 H 4.894337 2.568867 4.529770 2.403449 2.095066 35 H 8.322405 2.602584 4.549101 6.102725 5.917361 36 H 3.771064 6.176001 2.224828 3.379447 3.588947 37 H 2.428678 9.532602 7.697426 5.232026 5.117748 38 H 4.376415 11.242476 8.829267 7.146679 7.022035 39 H 6.739554 13.300160 10.498761 9.435053 9.295746 40 H 7.160382 12.071984 8.276881 9.057207 8.976499 41 H 4.971199 9.731633 5.994896 6.609505 6.563264 42 H 4.808595 6.178939 2.385468 3.301447 4.067380 43 H 3.745548 6.593616 3.935659 2.495621 3.429990 6 7 8 9 10 6 N 0.000000 7 N 2.276466 0.000000 8 N 2.197049 1.361712 0.000000 9 N 7.973036 6.872730 5.999010 0.000000 10 N 15.520800 14.278331 13.475831 7.607949 0.000000 11 C 1.360857 1.324733 2.082695 7.946414 15.446082 12 C 1.320510 2.219259 1.352026 6.779018 14.288501 13 C 3.600036 2.432847 1.441614 4.628305 12.046103 14 C 4.293549 3.352591 2.474935 3.783412 11.382191 15 C 4.269933 3.147882 2.850302 4.755847 12.210236 16 C 4.082484 3.612189 3.382141 5.752759 13.172331 17 C 4.640015 4.129207 4.308704 6.866857 14.103010 18 C 5.338766 4.299329 4.788592 7.142816 14.144271 19 C 5.430717 3.872197 4.382446 6.361102 13.265791 20 C 4.947253 3.277634 3.458897 5.168950 12.300383 21 C 5.731449 4.558897 3.763964 2.384393 9.941832 22 C 6.701530 5.780784 4.815383 1.342187 8.905724 23 C 8.419889 7.897850 6.747954 2.313182 7.764459 24 C 8.826270 7.946413 6.946540 1.345578 6.860811 25 C 10.242282 9.244211 8.302760 2.435167 5.395248 26 C 11.236002 10.404364 9.378018 3.717958 4.835276 27 C 12.554315 11.624238 10.645549 4.858630 3.513778 28 C 12.971223 11.818497 10.962234 5.063486 2.593722 29 C 12.125959 10.814965 10.062183 4.213886 3.514778 30 C 10.758141 9.496768 8.714053 2.829733 4.836061 31 C 14.370461 13.164259 12.339645 6.457080 1.168550 32 H 2.149970 2.098668 3.124580 8.881424 16.346515 33 H 2.151915 3.244536 2.135153 6.591749 14.004472 34 H 3.926290 4.026035 3.525430 5.919301 13.355422 35 H 6.102114 5.156895 5.771145 8.115211 14.930963 36 H 6.247012 4.724480 4.199375 2.557075 9.739670 37 H 9.138441 8.792181 7.585427 3.349089 7.694060 38 H 11.074256 10.455803 9.338448 4.073699 5.637921 39 H 13.350424 12.525887 11.496705 5.823581 3.492786 40 H 12.630208 11.168597 10.525512 4.853338 3.493680 41 H 10.166408 8.757535 8.084912 2.461814 5.657155 42 H 4.222867 2.504554 2.054119 4.703836 11.879695 43 H 4.014375 3.254524 2.081863 4.510769 11.743810 11 12 13 14 15 11 C 0.000000 12 C 2.085777 0.000000 13 C 3.463721 2.525655 0.000000 14 C 4.258937 3.241138 1.549672 0.000000 15 C 3.954841 3.616917 2.529358 1.562733 0.000000 16 C 3.977289 3.681853 3.515093 2.561005 1.396026 17 C 4.313269 4.594565 4.638326 3.835081 2.403457 18 C 4.666407 5.359779 5.024970 4.368483 2.808584 19 C 4.598019 5.264127 4.355023 3.833887 2.396620 20 C 4.253309 4.482817 3.124672 2.576466 1.394576 21 C 5.612134 4.635565 2.497144 1.475714 2.479647 22 C 6.767900 5.499119 3.517368 2.568789 3.709218 23 C 8.755011 7.137815 5.533127 4.738219 5.968477 24 C 8.951809 7.573345 5.602850 4.794473 5.884606 25 C 10.306288 8.993040 6.919049 6.158688 7.162560 26 C 11.412598 9.954855 8.025130 7.292595 8.372318 27 C 12.676563 11.278068 9.264020 8.553191 9.574179 28 C 12.949241 11.731436 9.544504 8.845282 9.737055 29 C 11.990100 10.932472 8.639114 7.940365 8.722236 30 C 10.649262 9.564016 7.299136 6.567405 7.388584 31 C 14.317361 13.134908 10.914122 10.236082 11.089700 32 H 1.081212 3.128808 4.450180 5.205865 4.690098 33 H 3.147030 1.080431 2.854864 3.367898 4.046109 34 H 4.183827 3.457147 3.739922 2.775087 2.169940 35 H 5.385426 6.277677 6.087633 5.454901 3.893798 36 H 5.897665 5.261995 2.949229 2.194125 2.700473 37 H 9.581425 7.850672 6.433446 5.685857 6.935749 38 H 11.378875 9.777517 8.051176 7.330677 8.497053 39 H 13.542775 12.058829 10.137292 9.440282 10.505593 40 H 12.386376 11.481904 9.108006 8.439207 9.097064 41 H 9.947548 9.027954 6.680823 5.956444 6.648609 42 H 3.755553 3.345707 1.088786 2.181153 2.839893 43 H 4.134240 2.792030 1.093611 2.154495 3.466604 16 17 18 19 20 16 C 0.000000 17 C 1.388672 0.000000 18 C 2.434045 1.397684 0.000000 19 C 2.759180 2.366365 1.373610 0.000000 20 C 2.401020 2.746564 2.400365 1.366389 0.000000 21 C 3.617834 4.780619 5.099279 4.347252 3.045868 22 C 4.640459 5.861485 6.300864 5.633968 4.381329 23 C 6.649199 7.918255 8.536119 8.000535 6.784895 24 C 6.752878 7.924877 8.324787 7.629150 6.437759 25 C 8.070522 9.171948 9.462513 8.699473 7.562405 26 C 9.197330 10.339785 10.722892 10.020658 8.872751 27 C 10.434209 11.525851 11.825416 11.074977 9.968324 28 C 10.683589 11.681128 11.817628 10.976868 9.939189 29 C 9.734709 10.665091 10.689881 9.787542 8.791452 30 C 8.399940 9.376061 9.462812 8.584379 7.534046 31 C 12.046029 13.004219 13.084344 12.220312 11.224626 32 H 4.610334 4.642989 4.814164 4.844963 4.775773 33 H 4.052187 5.124117 6.046865 5.992284 5.110303 34 H 1.083214 2.134613 3.402401 3.840914 3.396144 35 H 3.404992 2.148970 1.088186 2.173235 3.400620 36 H 3.989816 4.937018 4.953284 3.981226 2.732557 37 H 7.520559 8.801743 9.496621 9.022487 7.817357 38 H 9.224397 10.427972 10.943194 10.328744 9.150133 39 H 11.317102 12.434825 12.794002 12.081581 10.963735 40 H 10.153193 10.990295 10.880681 9.918549 9.005019 41 H 7.723694 8.627542 8.603525 7.662757 6.652707 42 H 4.034775 4.977588 5.064519 4.146927 2.926934 43 H 4.369395 5.588467 6.074909 5.425772 4.159686 21 22 23 24 25 21 C 0.000000 22 C 1.381994 0.000000 23 C 3.803584 2.438263 0.000000 24 C 3.536316 2.228820 1.398492 0.000000 25 C 4.809083 3.603318 2.542207 1.465748 0.000000 26 C 6.029087 4.731500 3.005814 2.503927 1.402609 27 C 7.227858 5.988132 4.389833 3.772894 2.423623 28 C 7.427940 6.337060 5.210144 4.267119 2.801527 29 C 6.479898 5.548965 4.961463 3.755209 2.423017 30 C 5.114029 4.165470 3.789507 2.478358 1.403045 31 C 8.803951 7.746641 6.609565 5.692281 4.226700 32 H 6.524227 7.736268 9.788165 9.934675 11.267883 33 H 4.668775 5.284291 6.604557 7.217762 8.659004 34 H 3.915558 4.711838 6.429661 6.753983 8.132680 35 H 6.147763 7.326783 9.536934 9.296256 10.388306 36 H 1.084888 2.085261 4.469242 3.876487 4.929562 37 H 4.850895 3.502065 1.081563 2.232979 2.927534 38 H 6.206393 4.842261 2.692208 2.737552 2.164888 39 H 8.164035 6.878709 5.044397 4.650294 3.408175 40 H 6.963674 6.192494 5.909850 4.625490 3.407895 41 H 4.480835 3.772329 4.064688 2.666835 2.147110 42 H 2.689408 3.817577 5.969946 5.798566 6.986774 43 H 2.791313 3.423932 5.067117 5.285924 6.602127 26 27 28 29 30 26 C 0.000000 27 C 1.384555 0.000000 28 C 2.412529 1.403310 0.000000 29 C 2.789274 2.427974 1.403599 0.000000 30 C 2.416315 2.790432 2.413174 1.384220 0.000000 31 C 3.714704 2.449809 1.425174 2.452460 3.716629 32 H 12.408069 13.654314 13.875177 12.869953 11.544124 33 H 9.505976 10.858050 11.428897 10.740624 9.372814 34 H 9.146614 10.436373 10.823388 9.986368 8.632674 35 H 11.652605 12.720270 12.663619 11.513408 10.328868 36 H 6.259915 7.332686 7.326105 6.229204 4.929484 37 H 2.865258 4.196740 5.253027 5.292020 4.307909 38 H 1.085641 2.131542 3.390166 3.874852 3.406371 39 H 2.148498 1.084662 2.157252 3.409453 3.875070 40 H 3.874078 3.409282 2.157205 1.084831 2.148187 41 H 3.394503 3.874926 3.400978 2.148202 1.084598 42 H 8.175550 9.327747 9.459538 8.456053 7.170814 43 H 7.590297 8.847384 9.236038 8.446957 7.122462 31 32 33 34 35 31 C 0.000000 32 H 15.228577 0.000000 33 H 12.843271 4.161988 0.000000 34 H 12.211736 4.902890 3.576076 0.000000 35 H 13.896108 5.348501 6.992696 4.277342 0.000000 36 H 8.640018 6.708184 5.466034 4.526810 5.946767 37 H 6.579269 10.632610 7.209696 7.195910 10.489888 38 H 4.579346 12.407038 9.223071 9.047740 11.897932 39 H 2.669604 14.541089 11.572272 11.252237 13.694084 40 H 2.673139 13.213574 11.377347 10.504234 11.649408 41 H 4.597651 10.794357 8.948573 8.069319 9.449222 42 H 10.779895 4.598726 3.839558 4.489900 6.088053 43 H 10.609119 5.164696 2.776309 4.393811 7.145143 36 37 38 39 40 36 H 0.000000 37 H 5.547974 0.000000 38 H 6.610677 2.182301 0.000000 39 H 8.335236 4.638569 2.457312 0.000000 40 H 6.554805 6.319887 4.959625 4.302811 0.000000 41 H 4.116130 4.794375 4.298164 4.959583 2.483806 42 H 2.731765 6.930262 8.332017 10.252629 8.812604 43 H 3.406137 5.875128 7.526232 9.658051 9.001336 41 42 43 41 H 0.000000 42 H 6.451641 0.000000 43 H 6.634760 1.783485 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): 0.3458470 0.0570027 0.0542763 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 2809.9286006630 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= 0.002150 -0.000400 0.000138 Rot= 1.000000 0.000010 -0.000007 -0.000079 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2673 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3213 2798. Error on total polarization charges = 0.00557 SCF Done: E(RM06L) = -1754.60468619 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.000033912 -0.000040613 -0.000019505 2 9 0.000025549 0.000027688 0.000050049 3 9 0.000005233 0.000032696 -0.000020084 4 8 -0.000047873 -0.000113769 0.000006778 5 1 0.000051985 0.000008531 -0.000029342 6 7 -0.000029828 -0.000111401 0.000037434 7 7 -0.000059415 0.000167168 0.000023547 8 7 0.000008877 0.000008056 -0.000067165 9 7 -0.000014006 0.000000694 -0.000043627 10 7 0.000001038 -0.000145726 0.000058364 11 6 0.000031102 -0.000076435 0.000190626 12 6 0.000013778 -0.000034428 -0.000136627 13 6 0.000021282 0.000029013 -0.000032858 14 6 0.000081462 0.000139300 -0.000054249 15 6 -0.000040751 -0.000092824 0.000012522 16 6 0.000015372 -0.000003584 0.000031687 17 6 -0.000028439 -0.000090459 -0.000085282 18 6 0.000011536 0.000089306 0.000008696 19 6 0.000002288 -0.000067440 0.000015374 20 6 -0.000018518 0.000102950 -0.000049533 21 6 -0.000009664 0.000043735 0.000053526 22 6 0.000022630 0.000046816 0.000021022 23 6 0.000016483 -0.000003546 0.000079040 24 6 -0.000005566 -0.000052855 -0.000015349 25 6 -0.000001537 -0.000031414 0.000000983 26 6 0.000003238 -0.000035809 0.000023945 27 6 0.000009270 -0.000034255 -0.000037380 28 6 -0.000005732 -0.000170822 0.000106892 29 6 -0.000003390 0.000051131 -0.000016705 30 6 -0.000020894 0.000063635 0.000030142 31 6 -0.000007496 0.000320148 -0.000153687 32 1 -0.000011894 -0.000021424 0.000060259 33 1 0.000013997 0.000027084 -0.000039263 34 1 0.000010945 0.000020820 -0.000006965 35 1 0.000007543 -0.000018783 0.000021617 36 1 0.000003599 -0.000053585 0.000002110 37 1 0.000001893 0.000036355 -0.000013508 38 1 0.000000084 0.000034805 0.000002463 39 1 0.000002657 0.000018372 -0.000027409 40 1 0.000000366 -0.000025558 -0.000004737 41 1 -0.000005237 -0.000022296 0.000027071 42 1 -0.000000955 -0.000038578 0.000007376 43 1 -0.000017103 0.000017300 -0.000018251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320148 RMS 0.000060492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352273 RMS 0.000042214 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= -3.27D-06 DEPred=-4.57D-06 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 4.6535D-01 5.1738D-02 Trust test= 7.15D-01 RLast= 1.72D-02 DXMaxT set to 2.77D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00484 0.00962 0.01024 0.01166 0.01198 Eigenvalues --- 0.01329 0.01484 0.01561 0.01633 0.01675 Eigenvalues --- 0.01753 0.01799 0.01828 0.01981 0.02017 Eigenvalues --- 0.02044 0.02050 0.02109 0.02122 0.02131 Eigenvalues --- 0.02162 0.02172 0.02173 0.02179 0.02183 Eigenvalues --- 0.02209 0.02212 0.02213 0.02265 0.02291 Eigenvalues --- 0.02324 0.02429 0.02437 0.02474 0.02508 Eigenvalues --- 0.03196 0.04157 0.05410 0.05495 0.06985 Eigenvalues --- 0.07058 0.07873 0.09342 0.12661 0.14771 Eigenvalues --- 0.15723 0.15979 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16013 0.16040 Eigenvalues --- 0.16778 0.17557 0.19172 0.22006 0.22331 Eigenvalues --- 0.22541 0.22952 0.23486 0.23550 0.23653 Eigenvalues --- 0.23741 0.23944 0.24843 0.24913 0.24948 Eigenvalues --- 0.24982 0.24999 0.25032 0.25235 0.25759 Eigenvalues --- 0.26411 0.26665 0.28090 0.30919 0.33393 Eigenvalues --- 0.34202 0.34308 0.34837 0.34907 0.34991 Eigenvalues --- 0.35054 0.35140 0.35173 0.35302 0.35423 Eigenvalues --- 0.35604 0.35682 0.36047 0.36275 0.37197 Eigenvalues --- 0.39637 0.41079 0.41421 0.41705 0.42274 Eigenvalues --- 0.43670 0.43840 0.44200 0.45102 0.45204 Eigenvalues --- 0.46054 0.46338 0.46675 0.46913 0.48254 Eigenvalues --- 0.48877 0.49427 0.50664 0.51002 0.51356 Eigenvalues --- 0.52979 0.53564 0.53799 0.55101 0.56178 Eigenvalues --- 0.58693 0.63823 1.22411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.09990336D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.70678 0.13155 0.17879 -0.01712 Iteration 1 RMS(Cart)= 0.00209609 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000436 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 3.38306 0.00004 -0.00005 0.00023 0.00018 3.38324 R2 3.20576 0.00004 -0.00013 0.00037 0.00024 3.20600 R3 2.54459 -0.00006 0.00008 -0.00026 -0.00018 2.54442 R4 2.58084 0.00001 -0.00008 0.00012 0.00004 2.58087 R5 1.82671 -0.00005 -0.00023 0.00042 0.00019 1.82690 R6 2.68111 0.00010 -0.00004 0.00026 0.00023 2.68134 R7 2.57165 0.00002 0.00005 -0.00009 -0.00004 2.57161 R8 2.49540 -0.00018 -0.00002 -0.00015 -0.00017 2.49524 R9 2.57326 -0.00007 -0.00011 0.00016 0.00005 2.57331 R10 2.50338 -0.00003 0.00000 -0.00005 -0.00004 2.50334 R11 2.55496 0.00008 -0.00001 0.00012 0.00011 2.55507 R12 2.72426 -0.00006 0.00003 -0.00015 -0.00012 2.72413 R13 2.53637 -0.00002 0.00001 -0.00007 -0.00006 2.53631 R14 2.54277 0.00003 0.00006 -0.00008 -0.00002 2.54276 R15 2.20824 0.00000 0.00001 -0.00003 -0.00001 2.20823 R16 2.04319 -0.00006 -0.00012 0.00014 0.00002 2.04322 R17 2.04172 -0.00004 -0.00011 0.00016 0.00005 2.04177 R18 2.92845 -0.00005 0.00000 -0.00006 -0.00006 2.92840 R19 2.05751 -0.00004 -0.00010 0.00014 0.00004 2.05755 R20 2.06663 -0.00003 -0.00011 0.00017 0.00006 2.06668 R21 2.95314 0.00003 0.00017 -0.00024 -0.00007 2.95307 R22 2.78870 0.00007 -0.00007 0.00025 0.00018 2.78888 R23 2.63811 -0.00001 0.00001 -0.00006 -0.00005 2.63806 R24 2.63537 0.00011 0.00001 0.00017 0.00018 2.63554 R25 2.62421 0.00001 -0.00002 0.00005 0.00003 2.62424 R26 2.04698 -0.00002 -0.00011 0.00019 0.00008 2.04706 R27 2.64124 0.00004 -0.00002 0.00011 0.00009 2.64133 R28 2.59575 -0.00004 0.00008 -0.00027 -0.00018 2.59556 R29 2.05637 -0.00003 -0.00009 0.00013 0.00004 2.05642 R30 2.58210 -0.00005 0.00007 -0.00024 -0.00016 2.58194 R31 2.61159 0.00003 0.00007 -0.00011 -0.00004 2.61155 R32 2.05014 -0.00005 -0.00007 0.00004 -0.00003 2.05012 R33 2.64277 -0.00004 0.00003 -0.00013 -0.00010 2.64267 R34 2.04386 -0.00004 -0.00009 0.00013 0.00004 2.04389 R35 2.76986 0.00002 -0.00000 0.00003 0.00003 2.76989 R36 2.65055 -0.00000 0.00003 -0.00007 -0.00004 2.65051 R37 2.65137 0.00004 -0.00002 0.00011 0.00008 2.65145 R38 2.61643 -0.00003 0.00004 -0.00012 -0.00008 2.61635 R39 2.05156 -0.00003 -0.00013 0.00020 0.00008 2.05164 R40 2.65187 0.00003 -0.00001 0.00006 0.00005 2.65192 R41 2.04971 -0.00003 -0.00011 0.00017 0.00006 2.04977 R42 2.65242 -0.00000 0.00001 -0.00002 -0.00001 2.65241 R43 2.69319 -0.00003 -0.00001 -0.00002 -0.00003 2.69315 R44 2.61580 -0.00004 0.00002 -0.00011 -0.00008 2.61571 R45 2.05003 -0.00003 -0.00011 0.00018 0.00007 2.05011 R46 2.04959 -0.00004 -0.00008 0.00010 0.00002 2.04962 A1 1.54813 0.00000 0.00007 -0.00015 -0.00008 1.54805 A2 1.88790 0.00000 0.00019 -0.00041 -0.00022 1.88768 A3 1.78238 -0.00010 -0.00027 0.00030 0.00002 1.78241 A4 1.77410 -0.00017 -0.00031 0.00023 -0.00008 1.77402 A5 1.91510 0.00008 0.00019 -0.00019 -0.00001 1.91509 A6 2.10122 -0.00009 -0.00004 -0.00011 -0.00015 2.10107 A7 2.25793 0.00001 -0.00017 0.00032 0.00016 2.25808 A8 1.95552 0.00002 0.00003 -0.00004 -0.00001 1.95551 A9 2.02300 0.00017 0.00034 -0.00027 0.00007 2.02307 A10 2.14622 -0.00007 -0.00016 0.00015 -0.00001 2.14621 A11 2.11392 -0.00009 -0.00018 0.00012 -0.00006 2.11385 A12 1.93003 0.00001 0.00005 -0.00007 -0.00002 1.93001 A13 2.21763 -0.00003 0.00001 -0.00013 -0.00012 2.21751 A14 2.13553 0.00002 -0.00006 0.00020 0.00014 2.13566 A15 1.94797 -0.00006 -0.00005 0.00001 -0.00003 1.94794 A16 1.88015 0.00002 0.00001 0.00026 0.00027 1.88042 A17 1.91362 0.00001 0.00001 -0.00024 -0.00023 1.91339 A18 1.92502 0.00002 0.00008 0.00007 0.00015 1.92517 A19 1.88402 0.00001 -0.00001 -0.00016 -0.00017 1.88385 A20 1.91312 -0.00001 -0.00004 0.00005 0.00001 1.91313 A21 1.81968 -0.00003 -0.00001 -0.00030 -0.00031 1.81937 A22 1.93843 -0.00002 -0.00000 -0.00024 -0.00024 1.93819 A23 1.95634 0.00001 0.00015 -0.00041 -0.00026 1.95608 A24 1.89743 0.00002 -0.00006 0.00043 0.00038 1.89780 A25 1.94140 0.00002 -0.00019 0.00066 0.00046 1.94186 A26 1.90865 0.00000 0.00010 -0.00011 -0.00001 1.90863 A27 2.09072 -0.00006 -0.00006 -0.00009 -0.00015 2.09057 A28 2.11354 0.00009 0.00010 0.00007 0.00016 2.11370 A29 2.07209 -0.00003 -0.00003 0.00003 -0.00001 2.07208 A30 2.08273 0.00002 0.00005 -0.00002 0.00004 2.08276 A31 2.12296 -0.00001 -0.00006 0.00007 0.00001 2.12297 A32 2.07553 -0.00001 0.00004 -0.00013 -0.00009 2.07544 A33 2.06995 0.00001 -0.00002 0.00007 0.00004 2.07000 A34 2.08736 0.00001 0.00003 -0.00003 0.00001 2.08737 A35 2.12493 -0.00002 -0.00002 -0.00004 -0.00006 2.12487 A36 2.04676 -0.00000 0.00001 -0.00007 -0.00006 2.04670 A37 2.07908 -0.00000 -0.00003 0.00008 0.00005 2.07912 A38 2.15628 0.00000 0.00002 -0.00002 0.00001 2.15629 A39 2.13520 0.00004 -0.00004 0.00026 0.00022 2.13542 A40 2.06643 0.00005 0.00007 0.00007 0.00014 2.06657 A41 2.11247 -0.00004 -0.00007 0.00006 -0.00001 2.11246 A42 2.10241 -0.00002 0.00001 -0.00015 -0.00014 2.10228 A43 2.23397 0.00005 0.00016 -0.00026 -0.00010 2.23388 A44 2.04407 -0.00002 -0.00006 0.00014 0.00008 2.04415 A45 2.00498 -0.00003 -0.00010 0.00012 0.00002 2.00500 A46 1.96520 -0.00002 -0.00006 0.00009 0.00003 1.96523 A47 2.18477 0.00005 0.00009 -0.00013 -0.00003 2.18473 A48 2.13187 -0.00003 -0.00002 0.00002 -0.00000 2.13186 A49 1.95042 -0.00001 0.00000 -0.00002 -0.00002 1.95040 A50 2.09946 0.00001 -0.00006 0.00016 0.00010 2.09957 A51 2.23326 -0.00000 0.00005 -0.00014 -0.00008 2.23318 A52 2.00534 0.00001 -0.00004 0.00013 0.00008 2.00542 A53 2.09403 0.00000 0.00005 -0.00011 -0.00006 2.09397 A54 2.18379 -0.00001 -0.00001 -0.00002 -0.00002 2.18377 A55 2.12216 -0.00000 -0.00004 0.00006 0.00003 2.12218 A56 2.08566 0.00001 0.00000 0.00002 0.00002 2.08568 A57 2.07537 -0.00000 0.00003 -0.00009 -0.00005 2.07532 A58 2.10862 -0.00001 -0.00002 0.00003 0.00001 2.10863 A59 2.10126 0.00000 0.00004 -0.00009 -0.00005 2.10122 A60 2.07329 0.00001 -0.00002 0.00005 0.00003 2.07333 A61 2.09174 0.00001 -0.00004 0.00011 0.00006 2.09181 A62 2.10241 -0.00001 -0.00001 -0.00002 -0.00002 2.10238 A63 2.08904 0.00000 0.00005 -0.00009 -0.00004 2.08899 A64 2.09030 0.00000 0.00008 -0.00017 -0.00009 2.09021 A65 2.09474 0.00008 -0.00001 0.00017 0.00016 2.09490 A66 2.09814 -0.00008 -0.00006 -0.00000 -0.00007 2.09808 A67 2.09272 -0.00001 -0.00006 0.00010 0.00005 2.09277 A68 2.08831 0.00000 0.00005 -0.00011 -0.00005 2.08825 A69 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A70 2.10761 0.00001 0.00001 0.00001 0.00002 2.10763 A71 2.07307 -0.00001 0.00006 -0.00015 -0.00009 2.07298 A72 2.10250 -0.00001 -0.00007 0.00014 0.00007 2.10257 A73 3.14441 -0.00035 -0.00130 -0.00597 -0.00727 3.13713 A74 3.14165 0.00000 0.00002 0.00003 0.00005 3.14170 D1 -0.01301 -0.00002 -0.00052 0.00060 0.00008 -0.01293 D2 3.07359 -0.00002 -0.00020 0.00006 -0.00014 3.07345 D3 0.00422 0.00002 0.00049 -0.00062 -0.00012 0.00410 D4 3.13766 0.00001 0.00019 -0.00027 -0.00008 3.13758 D5 -2.98488 0.00002 -0.00047 0.00167 0.00120 -2.98368 D6 -0.94435 0.00002 -0.00055 0.00189 0.00135 -0.94300 D7 1.19645 0.00001 -0.00031 0.00128 0.00097 1.19742 D8 0.00438 -0.00002 -0.00017 0.00010 -0.00007 0.00431 D9 3.13568 0.00001 0.00010 -0.00008 0.00002 3.13570 D10 -0.01343 0.00001 0.00008 -0.00009 -0.00001 -0.01345 D11 3.13136 0.00001 0.00014 -0.00015 -0.00001 3.13136 D12 -0.01422 -0.00002 -0.00013 0.00000 -0.00013 -0.01435 D13 -3.02553 -0.00002 0.00003 -0.00015 -0.00012 -3.02566 D14 0.00610 0.00003 0.00019 -0.00006 0.00013 0.00623 D15 -3.12540 -0.00000 -0.00008 0.00012 0.00003 -3.12537 D16 0.01842 0.00001 0.00004 0.00006 0.00009 0.01852 D17 -3.12619 0.00001 -0.00003 0.00011 0.00008 -3.12611 D18 3.01455 -0.00000 -0.00012 0.00018 0.00006 3.01461 D19 -0.13007 -0.00000 -0.00018 0.00023 0.00005 -0.13002 D20 1.71540 0.00000 0.00000 0.00022 0.00022 1.71562 D21 -0.40025 -0.00000 -0.00008 -0.00004 -0.00012 -0.40037 D22 -2.48113 -0.00001 -0.00004 -0.00012 -0.00016 -2.48129 D23 -1.26734 0.00000 0.00016 0.00009 0.00025 -1.26710 D24 2.90020 -0.00000 0.00008 -0.00018 -0.00009 2.90010 D25 0.81932 -0.00001 0.00012 -0.00026 -0.00014 0.81918 D26 0.01839 0.00002 0.00039 -0.00041 -0.00001 0.01838 D27 -3.07011 0.00001 0.00008 0.00011 0.00020 -3.06992 D28 -0.01551 -0.00000 -0.00001 -0.00007 -0.00008 -0.01559 D29 3.13254 -0.00001 -0.00017 0.00022 0.00005 3.13258 D30 1.18934 -0.00001 -0.00154 -0.00022 -0.00177 1.18757 D31 -0.87942 0.00001 -0.00151 0.00001 -0.00150 -0.88092 D32 -2.98201 -0.00001 -0.00147 -0.00054 -0.00202 -2.98403 D33 -3.00449 -0.00001 -0.00150 0.00016 -0.00135 -3.00584 D34 1.20994 0.00002 -0.00147 0.00039 -0.00108 1.20886 D35 -0.89265 -0.00001 -0.00143 -0.00017 -0.00160 -0.89425 D36 -0.91474 -0.00000 -0.00152 0.00017 -0.00135 -0.91609 D37 -2.98349 0.00002 -0.00148 0.00040 -0.00109 -2.98458 D38 1.19710 -0.00000 -0.00145 -0.00015 -0.00160 1.19550 D39 -0.09170 0.00001 0.00042 -0.00133 -0.00091 -0.09261 D40 -3.10627 0.00002 0.00044 -0.00140 -0.00095 -3.10722 D41 1.90064 -0.00002 0.00038 -0.00158 -0.00120 1.89944 D42 -1.11393 -0.00001 0.00040 -0.00164 -0.00124 -1.11517 D43 -2.25983 0.00001 0.00016 -0.00057 -0.00041 -2.26024 D44 1.00878 0.00002 0.00019 -0.00063 -0.00045 1.00833 D45 0.21480 -0.00000 0.00026 -0.00072 -0.00046 0.21434 D46 -2.94727 -0.00000 0.00002 -0.00012 -0.00010 -2.94737 D47 -1.81483 0.00001 0.00030 -0.00051 -0.00021 -1.81503 D48 1.30629 0.00002 0.00007 0.00009 0.00015 1.30644 D49 2.37240 -0.00002 0.00043 -0.00139 -0.00096 2.37144 D50 -0.78967 -0.00002 0.00019 -0.00079 -0.00060 -0.79027 D51 -3.03475 -0.00001 -0.00018 0.00027 0.00009 -3.03465 D52 0.03876 -0.00001 0.00037 -0.00096 -0.00059 0.03817 D53 -0.01717 -0.00000 -0.00019 0.00034 0.00015 -0.01702 D54 3.05634 -0.00001 0.00036 -0.00089 -0.00053 3.05581 D55 -0.00951 0.00001 0.00003 0.00018 0.00021 -0.00929 D56 3.06699 0.00000 0.00014 -0.00011 0.00004 3.06703 D57 -3.02540 0.00001 0.00005 0.00013 0.00018 -3.02522 D58 0.05110 0.00001 0.00017 -0.00016 0.00000 0.05110 D59 -3.13624 0.00001 0.00020 -0.00021 -0.00002 -3.13625 D60 -0.04146 -0.00000 0.00004 -0.00021 -0.00017 -0.04162 D61 0.07158 0.00001 -0.00033 0.00097 0.00064 0.07222 D62 -3.11682 -0.00000 -0.00049 0.00098 0.00049 -3.11634 D63 -3.12406 -0.00000 -0.00003 -0.00009 -0.00012 -3.12418 D64 0.06544 -0.00000 -0.00009 0.00017 0.00008 0.06552 D65 0.06480 0.00001 0.00014 -0.00010 0.00003 0.06483 D66 -3.02888 0.00001 0.00007 0.00016 0.00023 -3.02865 D67 -0.03030 -0.00000 -0.00016 0.00028 0.00012 -0.03018 D68 3.06107 -0.00001 -0.00010 0.00001 -0.00009 3.06098 D69 3.04757 -0.00001 0.00013 -0.00045 -0.00032 3.04725 D70 -0.02719 -0.00000 0.00001 -0.00015 -0.00014 -0.02733 D71 0.03820 -0.00000 -0.00022 0.00052 0.00030 0.03850 D72 3.11982 0.00001 0.00013 -0.00006 0.00006 3.11988 D73 -3.08331 -0.00000 0.00002 -0.00007 -0.00005 -3.08336 D74 -0.00168 0.00001 0.00036 -0.00065 -0.00029 -0.00197 D75 0.00533 -0.00002 -0.00040 0.00054 0.00014 0.00548 D76 3.14009 -0.00001 -0.00023 0.00024 0.00001 3.14010 D77 -3.12733 0.00000 -0.00006 0.00016 0.00010 -3.12723 D78 0.00743 0.00000 0.00011 -0.00014 -0.00003 0.00740 D79 -3.11213 0.00001 -0.00015 0.00070 0.00055 -3.11158 D80 0.02781 0.00001 -0.00018 0.00074 0.00056 0.02837 D81 0.03662 0.00001 -0.00033 0.00102 0.00069 0.03730 D82 -3.10663 0.00001 -0.00035 0.00105 0.00070 -3.10593 D83 3.14121 0.00000 -0.00003 0.00007 0.00004 3.14125 D84 0.00308 0.00000 -0.00006 0.00018 0.00011 0.00320 D85 0.00126 0.00000 -0.00000 0.00003 0.00003 0.00129 D86 -3.13686 0.00000 -0.00004 0.00014 0.00010 -3.13676 D87 -3.14113 0.00000 0.00003 -0.00006 -0.00004 -3.14117 D88 0.00041 0.00000 0.00005 -0.00011 -0.00006 0.00035 D89 -0.00115 -0.00000 0.00000 -0.00003 -0.00002 -0.00117 D90 3.14039 -0.00000 0.00003 -0.00007 -0.00005 3.14034 D91 -0.00057 -0.00000 0.00000 -0.00002 -0.00001 -0.00058 D92 -3.14078 0.00000 -0.00001 0.00003 0.00002 -3.14077 D93 3.13761 -0.00000 0.00004 -0.00012 -0.00008 3.13753 D94 -0.00260 -0.00000 0.00002 -0.00007 -0.00005 -0.00266 D95 -0.00026 -0.00000 -0.00000 -0.00001 -0.00001 -0.00027 D96 -3.14087 0.00000 0.00000 -0.00001 -0.00000 -3.14088 D97 3.13997 -0.00000 0.00002 -0.00005 -0.00004 3.13993 D98 -0.00064 -0.00000 0.00002 -0.00005 -0.00003 -0.00068 D99 0.00037 0.00000 0.00000 0.00001 0.00002 0.00039 D100 -3.14109 0.00000 -0.00001 0.00004 0.00002 -3.14106 D101 3.14098 0.00000 -0.00000 0.00001 0.00001 3.14099 D102 -0.00048 -0.00000 -0.00002 0.00004 0.00002 -0.00046 D103 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D104 -3.14120 -0.00000 -0.00003 0.00005 0.00003 -3.14117 D105 -3.14139 0.00000 0.00001 -0.00002 -0.00001 -3.14140 D106 0.00026 0.00000 -0.00001 0.00003 0.00002 0.00028 Item Value Threshold Converged? Maximum Force 0.000352 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.015829 0.000006 NO RMS Displacement 0.002096 0.000004 NO Predicted change in Energy=-1.547240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.205954 5.352810 7.781459 2 9 0 0.041946 7.358445 1.082712 3 9 0 2.837119 10.172684 4.826178 4 8 0 2.578879 5.936902 5.057396 5 1 0 1.627604 5.764776 5.065317 6 7 0 4.923327 6.178872 1.629922 7 7 0 4.781968 8.221167 2.625617 8 7 0 4.642960 7.223685 3.542154 9 7 0 1.785066 7.730668 8.792464 10 7 0 0.048538 9.107503 16.071806 11 6 0 4.950616 7.533765 1.505843 12 6 0 4.716966 6.023059 2.924778 13 6 0 4.291719 7.530602 4.906154 14 6 0 2.775527 7.338202 5.162142 15 6 0 1.978807 8.101089 4.055227 16 6 0 1.297735 7.382321 3.071186 17 6 0 0.700345 8.065829 2.020282 18 6 0 0.719706 9.461406 1.945151 19 6 0 1.422992 10.134062 2.914409 20 6 0 2.055199 9.488847 3.939491 21 6 0 2.386943 7.855180 6.488697 22 6 0 2.105614 7.134206 7.633642 23 6 0 1.825896 5.506784 9.427698 24 6 0 1.638432 6.843469 9.793429 25 6 0 1.298605 7.309308 11.141012 26 6 0 1.172580 6.417939 12.216577 27 6 0 0.851319 6.875620 13.483145 28 6 0 0.648796 8.247276 13.699688 29 6 0 0.773638 9.147377 12.629963 30 6 0 1.095057 8.678911 11.367755 31 6 0 0.318820 8.722620 15.002084 32 1 0 5.108782 8.035016 0.560976 33 1 0 4.617763 5.090084 3.460601 34 1 0 1.275831 6.299285 3.071328 35 1 0 0.149263 9.957652 1.162506 36 1 0 2.326262 8.932488 6.601293 37 1 0 1.747607 4.628519 10.054069 38 1 0 1.329286 5.353774 12.069256 39 1 0 0.756078 6.181199 14.310955 40 1 0 0.617171 10.207430 12.799516 41 1 0 1.194210 9.366391 10.534736 42 1 0 4.579350 8.562956 5.098545 43 1 0 4.834725 6.865822 5.583843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319748 0.000000 3 F 5.688870 5.454033 0.000000 4 O 2.810829 4.924929 4.249941 0.000000 5 H 2.807424 4.573318 4.577092 0.966754 0.000000 6 N 6.775536 5.051605 5.524387 4.159634 4.778618 7 N 6.437859 5.058919 3.526092 3.998126 4.683589 8 N 5.235540 5.218846 3.688682 2.865693 3.679784 9 N 2.617917 7.913109 4.775111 4.218823 4.216771 10 N 9.353182 15.090798 11.635074 11.737656 11.610774 11 C 7.188400 4.929992 4.738712 4.559455 5.180886 12 C 5.508336 5.199258 4.936450 3.021076 3.767329 13 C 4.166602 5.719171 3.017094 2.344477 3.200153 14 C 3.335719 4.910664 2.854988 1.418902 1.950070 15 C 4.635670 3.624748 2.371196 2.459295 2.569433 16 C 5.208690 2.351937 3.638107 2.770486 2.588788 17 C 6.543584 1.346447 4.108246 4.157557 3.927708 18 C 7.290540 2.371836 3.645500 5.056156 4.921868 19 C 6.867429 3.600896 2.378257 4.852280 4.874314 20 C 5.647145 4.093042 1.365739 3.760354 3.913953 21 C 2.822384 5.913580 2.887465 2.401094 2.640530 22 C 1.790333 6.871950 4.201107 2.880028 2.949598 23 C 1.696542 8.732120 6.630775 4.455505 4.374500 24 C 2.567523 8.870771 6.098698 4.912873 4.849613 25 C 3.992213 10.136618 7.102329 6.366553 6.277571 26 C 4.676819 11.230576 8.454987 7.311836 7.195429 27 C 6.055015 12.436195 9.474023 8.652104 8.526220 28 C 6.769647 12.662795 9.339975 9.151626 9.037325 29 C 6.321255 11.707889 8.136847 8.420797 8.330374 30 C 5.015831 10.422801 6.932414 7.038535 6.963944 31 C 8.188670 13.988801 10.582702 10.571892 10.449933 32 H 8.231404 5.138365 5.284130 5.569585 6.128758 33 H 4.955367 5.633643 5.555927 2.724684 3.459967 34 H 4.893493 2.568830 4.529938 2.402857 2.094143 35 H 8.321363 2.602645 4.548989 6.102428 5.915880 36 H 3.771122 6.176606 2.224881 3.379493 3.589116 37 H 2.428876 9.531371 7.697770 5.231599 5.117923 38 H 4.376500 11.241890 8.829362 7.146167 7.022327 39 H 6.739636 13.299711 10.498747 9.434545 9.295956 40 H 7.160480 12.071914 8.276684 9.056828 8.976413 41 H 4.971217 9.731409 5.994739 6.609082 6.563080 42 H 4.809997 6.177848 2.387630 3.301475 4.067397 43 H 3.745552 6.593451 3.936982 2.495772 3.430276 6 7 8 9 10 6 N 0.000000 7 N 2.276479 0.000000 8 N 2.197014 1.361739 0.000000 9 N 7.972374 6.874010 5.999196 0.000000 10 N 15.521225 14.282540 13.477747 7.609206 0.000000 11 C 1.360836 1.324710 2.082634 7.946969 15.449087 12 C 1.320422 2.219325 1.352085 6.778031 14.288189 13 C 3.599972 2.432709 1.441550 4.628903 12.048360 14 C 4.293444 3.352520 2.474830 3.783422 11.383658 15 C 4.271676 3.148955 2.851455 4.755645 12.212165 16 C 4.082945 3.611381 3.381938 5.752552 13.173946 17 C 4.641827 4.129189 4.309236 6.866687 14.105150 18 C 5.342736 4.301535 4.790589 7.142558 14.147016 19 C 5.435603 3.876247 4.385494 6.360733 13.268761 20 C 4.951383 3.281546 3.461985 5.168705 12.303055 21 C 5.731574 4.559987 3.764375 2.384345 9.943461 22 C 6.700509 5.781407 4.815227 1.342157 8.906631 23 C 8.417308 7.897755 6.747090 2.313191 7.763269 24 C 8.824685 7.947164 6.946237 1.345569 6.860876 25 C 10.240963 9.245392 8.302692 2.435132 5.395266 26 C 11.233989 10.405087 9.377547 3.717922 4.833220 27 C 12.552513 11.625249 10.645233 4.858547 3.510972 28 C 12.970318 11.820273 10.962508 5.063481 2.593693 29 C 12.125710 10.817186 10.062829 4.213841 3.517618 30 C 10.757845 9.498832 8.714662 2.829735 4.838077 31 C 14.369650 13.166172 12.339975 6.457029 1.168543 32 H 2.149956 2.098619 3.124527 8.882405 16.350601 33 H 2.151793 3.244664 2.135308 6.589812 14.002141 34 H 3.923821 4.023094 3.523316 5.919423 13.356824 35 H 6.106499 5.159266 5.773267 8.114898 14.933858 36 H 6.248334 4.726783 4.200647 2.557048 9.742138 37 H 9.135373 8.791836 7.584392 3.349087 7.691637 38 H 11.071477 10.455872 9.337477 4.073662 5.634820 39 H 13.348204 12.526627 11.496161 5.823523 3.487759 40 H 12.630601 11.171347 10.526560 4.853328 3.498723 41 H 10.166725 8.760007 8.085869 2.461750 5.660276 42 H 4.222976 2.504646 2.054276 4.705928 11.884327 43 H 4.014130 3.254358 2.081666 4.510391 11.744364 11 12 13 14 15 11 C 0.000000 12 C 2.085714 0.000000 13 C 3.463563 2.525742 0.000000 14 C 4.258847 3.241078 1.549640 0.000000 15 C 3.956370 3.618514 2.529643 1.562696 0.000000 16 C 3.977030 3.682414 3.514688 2.560841 1.396002 17 C 4.314226 4.596115 4.638177 3.834984 2.403479 18 C 4.670053 5.362834 5.025417 4.368457 2.808597 19 C 4.603231 5.267896 4.355990 3.833861 2.396534 20 C 4.257749 4.486238 3.125889 2.576630 1.394670 21 C 5.612892 4.635428 2.497592 1.475809 2.479682 22 C 6.767836 5.497928 3.517865 2.568796 3.708908 23 C 8.753760 7.135320 5.533577 4.738234 5.968018 24 C 8.951601 7.571580 5.603351 4.794431 5.884253 25 C 10.306505 8.991448 6.919621 6.158655 7.162258 26 C 11.412206 9.952695 8.025542 7.292557 8.372015 27 C 12.676480 11.276045 9.264455 8.553108 9.573852 28 C 12.950082 11.730125 9.545195 8.845287 9.736834 29 C 11.991536 10.931689 8.639912 7.940342 8.721998 30 C 10.650540 9.563244 7.299969 6.567428 7.388366 31 C 14.318360 13.133645 10.914789 10.236038 11.089433 32 H 1.081223 3.128746 4.450011 5.205800 4.691578 33 H 3.146974 1.080458 2.855181 3.367954 4.047694 34 H 4.180757 3.455313 3.738758 2.774876 2.169961 35 H 5.389443 6.280966 6.088137 5.454894 3.893827 36 H 5.899769 5.262795 2.949882 2.194253 2.700815 37 H 9.579765 7.847843 6.433943 5.685944 6.935294 38 H 11.377701 9.774753 8.051373 7.330607 8.496721 39 H 13.542322 12.056479 10.137649 9.440213 10.505285 40 H 12.388474 11.481626 9.108945 8.439221 9.096885 41 H 9.949373 9.027688 6.681738 5.956416 6.648355 42 H 3.755607 3.345935 1.088807 2.181248 2.839834 43 H 4.133965 2.791907 1.093641 2.154361 3.466817 16 17 18 19 20 16 C 0.000000 17 C 1.388689 0.000000 18 C 2.434063 1.397731 0.000000 19 C 2.759048 2.366277 1.373513 0.000000 20 C 2.401074 2.746629 2.400352 1.366302 0.000000 21 C 3.617921 4.780765 5.099357 4.347187 3.045878 22 C 4.640068 5.861102 6.300438 5.633495 4.381053 23 C 6.648446 7.917410 8.535291 7.999810 6.784528 24 C 6.752406 7.924392 8.324249 7.628587 6.437415 25 C 8.070157 9.171584 9.462056 8.698949 7.562059 26 C 9.196949 10.339390 10.722405 10.020110 8.872409 27 C 10.433835 11.525477 11.824927 11.074404 9.967929 28 C 10.683367 11.680929 11.817287 10.976410 9.938859 29 C 9.734491 10.664917 10.689562 9.787093 8.791092 30 C 8.399719 9.375869 9.462486 8.583942 7.533722 31 C 12.045787 13.004003 13.083959 12.219789 11.224218 32 H 4.609907 4.643796 4.818145 4.850742 4.780414 33 H 4.053219 5.125987 6.049785 5.995549 5.113237 34 H 1.083258 2.134610 3.402434 3.840807 3.396237 35 H 3.405051 2.149061 1.088209 2.173171 3.400591 36 H 3.990306 4.937648 4.953830 3.981557 2.732801 37 H 7.519739 8.800773 9.495680 9.021703 7.816999 38 H 9.223950 10.427496 10.942656 10.328173 9.149800 39 H 11.316735 12.434451 12.793521 12.081025 10.963372 40 H 10.153069 10.990234 10.880455 9.918168 9.004684 41 H 7.723460 8.627357 8.603206 7.662313 6.652335 42 H 4.033990 4.976898 5.064381 4.147460 2.927800 43 H 4.369269 5.588567 6.075403 5.426527 4.160519 21 22 23 24 25 21 C 0.000000 22 C 1.381973 0.000000 23 C 3.803612 2.438315 0.000000 24 C 3.536253 2.228782 1.398439 0.000000 25 C 4.809001 3.603272 2.542160 1.465765 0.000000 26 C 6.029009 4.731478 3.005807 2.503944 1.402591 27 C 7.227723 5.988055 4.389779 3.772874 2.423579 28 C 7.427872 6.337047 5.210160 4.267190 2.801581 29 C 6.479790 5.548896 4.961419 3.755235 2.423028 30 C 5.113972 4.165446 3.789504 2.478428 1.403089 31 C 8.803825 7.746588 6.609588 5.692333 4.226736 32 H 6.525230 7.736477 9.787137 9.934854 11.268597 33 H 4.668156 5.282386 6.601091 7.214949 8.656240 34 H 3.915839 4.711724 6.429157 6.753833 8.132679 35 H 6.147838 7.326306 9.535970 9.295623 10.387748 36 H 1.084874 2.085245 4.469270 3.876447 4.929487 37 H 4.850977 3.502158 1.081582 2.232903 2.927401 38 H 6.206312 4.842241 2.692186 2.737544 2.164876 39 H 8.163924 6.878661 5.044358 4.650289 3.408153 40 H 6.963592 6.192449 5.909844 4.625556 3.407946 41 H 4.480715 3.772222 4.064619 2.666834 2.147105 42 H 2.690746 3.819346 5.971872 5.800653 6.989015 43 H 2.790919 3.423704 5.067075 5.285585 6.601739 26 27 28 29 30 26 C 0.000000 27 C 1.384512 0.000000 28 C 2.412559 1.403335 0.000000 29 C 2.789243 2.427928 1.403595 0.000000 30 C 2.416300 2.790366 2.413166 1.384175 0.000000 31 C 3.714769 2.449926 1.425156 2.452393 3.716558 32 H 12.408129 13.654766 13.876682 12.872113 11.546041 33 H 9.502610 10.854751 11.426262 10.738535 9.370818 34 H 9.146602 10.436393 10.823580 9.986558 8.632844 35 H 11.652006 12.719668 12.663169 11.512991 10.328447 36 H 6.259820 7.332533 7.326023 6.229099 4.929434 37 H 2.865156 4.196588 5.252935 5.291874 4.307815 38 H 1.085683 2.131560 3.390240 3.874863 3.406392 39 H 2.148474 1.084694 2.157275 3.409437 3.875036 40 H 3.874086 3.409272 2.157200 1.084869 2.148182 41 H 3.394470 3.874872 3.401002 2.148214 1.084610 42 H 8.177625 9.329889 9.461953 8.458560 7.173334 43 H 7.589800 8.846840 9.235657 8.446640 7.122222 31 32 33 34 35 31 C 0.000000 32 H 15.230303 0.000000 33 H 12.840640 4.161917 0.000000 34 H 12.211935 4.899607 3.575222 0.000000 35 H 13.895610 5.353055 6.995853 4.277430 0.000000 36 H 8.639858 6.710686 5.466169 4.527452 5.947327 37 H 6.579205 10.631112 7.205877 7.195326 10.488769 38 H 4.579480 12.406214 9.219140 9.047627 11.897283 39 H 2.669770 14.541135 11.568635 11.252258 13.693485 40 H 2.673009 13.216498 11.375733 10.504526 11.649091 41 H 4.597602 10.796867 8.947117 8.069465 9.448820 42 H 10.782285 4.598756 3.839945 4.488547 6.087959 43 H 10.608692 5.164428 2.776414 4.393111 7.145711 36 37 38 39 40 36 H 0.000000 37 H 5.548032 0.000000 38 H 6.610580 2.182192 0.000000 39 H 8.335104 4.638429 2.457319 0.000000 40 H 6.554726 6.319780 4.959674 4.302823 0.000000 41 H 4.116040 4.794239 4.298149 4.959560 2.483858 42 H 2.733351 6.932228 8.333820 10.254690 8.815220 43 H 3.405687 5.875266 7.525621 9.657461 9.001114 41 42 43 41 H 0.000000 42 H 6.454212 0.000000 43 H 6.634571 1.783534 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): 0.3458315 0.0570049 0.0542718 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 2809.8572210046 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.000396 0.000797 -0.000795 Rot= 1.000000 -0.000029 -0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3065. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2672 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3065. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2332 1454. Error on total polarization charges = 0.00557 SCF Done: E(RM06L) = -1754.60468645 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 -0.000061332 -0.000010390 0.000050945 2 9 0.000004237 -0.000007041 0.000006192 3 9 0.000009340 -0.000012551 -0.000019673 4 8 -0.000161209 -0.000089441 0.000023130 5 1 0.000149526 0.000009679 -0.000020367 6 7 -0.000014470 -0.000108707 -0.000032704 7 7 -0.000053981 0.000128685 0.000037208 8 7 -0.000019833 0.000046248 -0.000101308 9 7 -0.000015774 0.000006536 -0.000044279 10 7 -0.000014986 0.000127221 -0.000026895 11 6 0.000031122 -0.000030549 0.000126700 12 6 0.000010666 -0.000033868 -0.000039459 13 6 0.000013747 -0.000000924 0.000044241 14 6 0.000028104 0.000061354 -0.000019754 15 6 0.000012710 -0.000012291 0.000028254 16 6 0.000019063 -0.000030943 -0.000026219 17 6 -0.000013839 -0.000028423 -0.000039621 18 6 -0.000040586 0.000026942 -0.000033632 19 6 0.000019738 0.000019858 0.000011719 20 6 0.000023494 0.000009783 -0.000010222 21 6 0.000025239 0.000036987 -0.000021298 22 6 0.000051064 0.000008487 0.000017734 23 6 0.000044498 -0.000039988 0.000023184 24 6 -0.000029348 -0.000018320 0.000023758 25 6 -0.000008147 0.000016783 -0.000003111 26 6 0.000013653 -0.000058857 -0.000006934 27 6 -0.000017159 -0.000045733 0.000096862 28 6 -0.000010891 0.000145141 -0.000052091 29 6 -0.000002895 0.000049204 -0.000015558 30 6 0.000001156 0.000034723 -0.000042081 31 6 0.000020567 -0.000274392 0.000059308 32 1 -0.000012612 -0.000027541 0.000062559 33 1 0.000015257 0.000056522 -0.000034035 34 1 -0.000004202 0.000051771 0.000002794 35 1 0.000014648 -0.000030386 0.000029127 36 1 0.000004951 -0.000042206 -0.000001277 37 1 0.000004440 0.000042082 -0.000029552 38 1 -0.000007151 0.000061106 0.000017693 39 1 0.000003129 0.000033579 -0.000039281 40 1 0.000004554 -0.000048111 -0.000016526 41 1 -0.000007677 -0.000025077 0.000033495 42 1 -0.000008078 -0.000038036 -0.000005758 43 1 -0.000020731 0.000041083 -0.000013267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274392 RMS 0.000051264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279246 RMS 0.000036755 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= -2.56D-07 DEPred=-1.55D-06 R= 1.66D-01 Trust test= 1.66D-01 RLast= 9.48D-03 DXMaxT set to 2.77D-01 ITU= 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00581 0.00857 0.01004 0.01171 0.01181 Eigenvalues --- 0.01318 0.01482 0.01560 0.01671 0.01677 Eigenvalues --- 0.01754 0.01800 0.01827 0.02003 0.02043 Eigenvalues --- 0.02046 0.02062 0.02092 0.02122 0.02131 Eigenvalues --- 0.02164 0.02172 0.02173 0.02181 0.02205 Eigenvalues --- 0.02209 0.02213 0.02263 0.02275 0.02292 Eigenvalues --- 0.02325 0.02429 0.02454 0.02477 0.02557 Eigenvalues --- 0.03439 0.05047 0.05494 0.06818 0.07015 Eigenvalues --- 0.07703 0.08062 0.09342 0.12661 0.14386 Eigenvalues --- 0.15531 0.15981 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16011 0.16013 0.16045 Eigenvalues --- 0.16695 0.17503 0.19296 0.22040 0.22341 Eigenvalues --- 0.22630 0.22944 0.23492 0.23551 0.23656 Eigenvalues --- 0.23711 0.23893 0.24728 0.24925 0.24978 Eigenvalues --- 0.24998 0.25011 0.25117 0.25581 0.26048 Eigenvalues --- 0.26411 0.26618 0.28148 0.31956 0.33193 Eigenvalues --- 0.34202 0.34391 0.34838 0.34903 0.34969 Eigenvalues --- 0.35049 0.35141 0.35178 0.35304 0.35436 Eigenvalues --- 0.35605 0.35687 0.36230 0.36848 0.37129 Eigenvalues --- 0.39792 0.41253 0.41431 0.41774 0.42272 Eigenvalues --- 0.43589 0.43893 0.44193 0.45166 0.45201 Eigenvalues --- 0.46187 0.46309 0.46680 0.46896 0.48205 Eigenvalues --- 0.48857 0.49487 0.50692 0.50967 0.51308 Eigenvalues --- 0.53035 0.53703 0.54107 0.55209 0.56152 Eigenvalues --- 0.58799 0.64454 1.22427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.79883937D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59040 0.46309 0.05175 -0.09710 -0.00815 Iteration 1 RMS(Cart)= 0.00181186 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38324 0.00002 -0.00008 0.00013 0.00004 3.38328 R2 3.20600 -0.00002 -0.00007 0.00003 -0.00003 3.20597 R3 2.54442 -0.00000 0.00007 -0.00008 -0.00001 2.54441 R4 2.58087 -0.00001 0.00008 -0.00014 -0.00006 2.58081 R5 1.82690 -0.00015 0.00003 -0.00021 -0.00017 1.82673 R6 2.68134 0.00008 -0.00012 0.00023 0.00011 2.68144 R7 2.57161 0.00004 -0.00002 0.00006 0.00004 2.57165 R8 2.49524 -0.00008 0.00010 -0.00017 -0.00008 2.49516 R9 2.57331 -0.00006 0.00001 -0.00008 -0.00007 2.57325 R10 2.50334 -0.00001 0.00003 -0.00004 -0.00002 2.50332 R11 2.55507 0.00004 -0.00005 0.00009 0.00003 2.55510 R12 2.72413 -0.00003 0.00005 -0.00008 -0.00004 2.72410 R13 2.53631 0.00000 0.00005 -0.00006 -0.00001 2.53630 R14 2.54276 0.00004 -0.00004 0.00010 0.00006 2.54281 R15 2.20823 0.00002 -0.00000 0.00001 0.00001 2.20824 R16 2.04322 -0.00007 0.00006 -0.00019 -0.00012 2.04309 R17 2.04177 -0.00007 0.00004 -0.00016 -0.00011 2.04166 R18 2.92840 -0.00007 0.00002 -0.00013 -0.00011 2.92828 R19 2.05755 -0.00004 0.00005 -0.00013 -0.00009 2.05746 R20 2.06668 -0.00004 0.00004 -0.00013 -0.00009 2.06659 R21 2.95307 0.00002 -0.00012 0.00019 0.00008 2.95314 R22 2.78888 0.00001 -0.00003 0.00003 -0.00000 2.78887 R23 2.63806 0.00002 0.00003 -0.00002 0.00001 2.63807 R24 2.63554 0.00001 -0.00015 0.00019 0.00004 2.63558 R25 2.62424 0.00001 -0.00001 0.00002 0.00001 2.62425 R26 2.04706 -0.00005 0.00002 -0.00012 -0.00009 2.04697 R27 2.64133 0.00002 -0.00006 0.00009 0.00003 2.64136 R28 2.59556 0.00003 0.00009 -0.00007 0.00002 2.59558 R29 2.05642 -0.00004 0.00004 -0.00012 -0.00008 2.05634 R30 2.58194 0.00001 0.00006 -0.00006 0.00000 2.58194 R31 2.61155 0.00005 -0.00001 0.00007 0.00006 2.61161 R32 2.05012 -0.00004 0.00007 -0.00014 -0.00007 2.05004 R33 2.64267 -0.00001 0.00005 -0.00007 -0.00002 2.64265 R34 2.04389 -0.00005 0.00004 -0.00014 -0.00009 2.04380 R35 2.76989 0.00001 -0.00002 0.00003 0.00001 2.76991 R36 2.65051 0.00003 -0.00000 0.00003 0.00003 2.65054 R37 2.65145 -0.00000 -0.00004 0.00005 0.00001 2.65146 R38 2.61635 0.00000 0.00003 -0.00003 0.00000 2.61635 R39 2.05164 -0.00006 0.00004 -0.00015 -0.00011 2.05153 R40 2.65192 -0.00001 -0.00002 0.00002 0.00000 2.65192 R41 2.04977 -0.00005 0.00004 -0.00013 -0.00009 2.04968 R42 2.65241 0.00003 -0.00001 0.00003 0.00002 2.65243 R43 2.69315 -0.00002 0.00003 -0.00006 -0.00003 2.69312 R44 2.61571 -0.00000 0.00004 -0.00005 -0.00001 2.61570 R45 2.05011 -0.00005 0.00003 -0.00013 -0.00009 2.05001 R46 2.04962 -0.00004 0.00004 -0.00013 -0.00008 2.04953 A1 1.54805 0.00003 0.00002 0.00002 0.00004 1.54809 A2 1.88768 0.00003 0.00002 0.00010 0.00012 1.88779 A3 1.78241 -0.00010 0.00012 -0.00035 -0.00024 1.78217 A4 1.77402 -0.00012 0.00019 -0.00049 -0.00030 1.77373 A5 1.91509 0.00007 -0.00009 0.00024 0.00016 1.91525 A6 2.10107 -0.00008 0.00010 -0.00025 -0.00016 2.10092 A7 2.25808 0.00001 0.00000 -0.00002 -0.00002 2.25806 A8 1.95551 0.00002 0.00001 0.00003 0.00004 1.95554 A9 2.02307 0.00013 -0.00020 0.00053 0.00033 2.02340 A10 2.14621 -0.00006 0.00008 -0.00022 -0.00014 2.14607 A11 2.11385 -0.00007 0.00012 -0.00030 -0.00018 2.11367 A12 1.93001 0.00002 -0.00002 0.00006 0.00004 1.93005 A13 2.21751 -0.00001 0.00005 -0.00008 -0.00003 2.21748 A14 2.13566 -0.00001 -0.00003 0.00002 -0.00001 2.13565 A15 1.94794 -0.00006 0.00002 -0.00016 -0.00014 1.94780 A16 1.88042 -0.00000 -0.00020 0.00012 -0.00008 1.88034 A17 1.91339 0.00005 0.00016 0.00003 0.00019 1.91358 A18 1.92517 0.00001 -0.00016 0.00013 -0.00003 1.92514 A19 1.88385 0.00002 0.00014 -0.00005 0.00009 1.88394 A20 1.91313 -0.00001 0.00004 -0.00008 -0.00004 1.91309 A21 1.81937 0.00004 0.00024 -0.00021 0.00003 1.81940 A22 1.93819 0.00000 0.00019 -0.00013 0.00006 1.93825 A23 1.95608 -0.00001 0.00017 -0.00004 0.00013 1.95621 A24 1.89780 -0.00006 -0.00027 0.00012 -0.00015 1.89765 A25 1.94186 -0.00002 -0.00021 0.00011 -0.00010 1.94176 A26 1.90863 0.00004 -0.00013 0.00015 0.00002 1.90866 A27 2.09057 0.00002 0.00021 -0.00018 0.00003 2.09060 A28 2.11370 -0.00001 -0.00024 0.00023 -0.00001 2.11368 A29 2.07208 -0.00002 0.00002 -0.00006 -0.00004 2.07204 A30 2.08276 0.00003 -0.00008 0.00015 0.00007 2.08283 A31 2.12297 -0.00001 0.00006 -0.00009 -0.00003 2.12294 A32 2.07544 -0.00001 0.00002 -0.00004 -0.00002 2.07542 A33 2.07000 -0.00000 -0.00002 0.00001 -0.00000 2.06999 A34 2.08737 0.00002 -0.00003 0.00008 0.00004 2.08742 A35 2.12487 -0.00002 0.00006 -0.00011 -0.00005 2.12482 A36 2.04670 0.00000 0.00006 -0.00008 -0.00002 2.04668 A37 2.07912 -0.00001 -0.00003 0.00001 -0.00002 2.07911 A38 2.15629 0.00001 -0.00003 0.00007 0.00004 2.15632 A39 2.13542 -0.00000 -0.00019 0.00024 0.00005 2.13547 A40 2.06657 -0.00001 -0.00021 0.00023 0.00002 2.06659 A41 2.11246 0.00000 0.00008 -0.00007 0.00001 2.11247 A42 2.10228 0.00001 0.00014 -0.00017 -0.00003 2.10224 A43 2.23388 0.00009 0.00005 0.00017 0.00022 2.23410 A44 2.04415 -0.00004 -0.00008 -0.00001 -0.00010 2.04406 A45 2.00500 -0.00005 0.00004 -0.00016 -0.00012 2.00487 A46 1.96523 -0.00003 -0.00001 -0.00006 -0.00006 1.96517 A47 2.18473 0.00007 0.00003 0.00011 0.00014 2.18487 A48 2.13186 -0.00004 -0.00002 -0.00004 -0.00006 2.13180 A49 1.95040 -0.00000 0.00001 -0.00001 -0.00001 1.95040 A50 2.09957 -0.00000 -0.00002 0.00000 -0.00001 2.09956 A51 2.23318 0.00000 0.00001 0.00000 0.00001 2.23319 A52 2.00542 -0.00001 -0.00003 0.00001 -0.00001 2.00541 A53 2.09397 0.00002 0.00001 0.00003 0.00004 2.09401 A54 2.18377 -0.00001 0.00002 -0.00004 -0.00002 2.18374 A55 2.12218 -0.00001 0.00002 -0.00004 -0.00003 2.12215 A56 2.08568 0.00000 -0.00002 0.00004 0.00002 2.08570 A57 2.07532 0.00000 0.00001 0.00000 0.00001 2.07533 A58 2.10863 0.00001 -0.00000 0.00001 0.00001 2.10864 A59 2.10122 0.00000 0.00000 0.00001 0.00002 2.10123 A60 2.07333 -0.00001 -0.00000 -0.00002 -0.00003 2.07330 A61 2.09181 -0.00002 -0.00001 -0.00003 -0.00004 2.09177 A62 2.10238 0.00001 0.00001 -0.00001 0.00000 2.10239 A63 2.08899 0.00001 -0.00001 0.00004 0.00003 2.08903 A64 2.09021 0.00002 0.00000 0.00004 0.00004 2.09025 A65 2.09490 -0.00008 -0.00005 -0.00003 -0.00008 2.09482 A66 2.09808 0.00006 0.00004 -0.00001 0.00004 2.09811 A67 2.09277 0.00000 0.00000 -0.00002 -0.00002 2.09275 A68 2.08825 0.00001 -0.00001 0.00004 0.00003 2.08829 A69 2.10216 -0.00001 0.00000 -0.00002 -0.00002 2.10215 A70 2.10763 -0.00001 -0.00001 0.00000 -0.00001 2.10762 A71 2.07298 0.00001 0.00001 0.00001 0.00003 2.07301 A72 2.10257 0.00000 -0.00000 -0.00001 -0.00002 2.10256 A73 3.13713 0.00028 0.00288 0.00044 0.00332 3.14045 A74 3.14170 -0.00000 -0.00004 -0.00003 -0.00007 3.14163 D1 -0.01293 -0.00003 -0.00020 -0.00070 -0.00089 -0.01382 D2 3.07345 -0.00002 -0.00011 -0.00050 -0.00061 3.07285 D3 0.00410 0.00003 0.00024 0.00061 0.00085 0.00495 D4 3.13758 0.00001 0.00007 0.00019 0.00026 3.13784 D5 -2.98368 0.00002 -0.00023 0.00045 0.00022 -2.98346 D6 -0.94300 -0.00002 -0.00032 0.00041 0.00009 -0.94291 D7 1.19742 0.00003 -0.00022 0.00047 0.00026 1.19768 D8 0.00431 -0.00002 -0.00003 -0.00032 -0.00035 0.00396 D9 3.13570 0.00001 -0.00006 0.00018 0.00012 3.13583 D10 -0.01345 0.00001 0.00006 0.00006 0.00012 -0.01333 D11 3.13136 0.00001 -0.00005 0.00028 0.00023 3.13158 D12 -0.01435 -0.00001 0.00004 -0.00037 -0.00032 -0.01467 D13 -3.02566 -0.00001 -0.00006 -0.00016 -0.00022 -3.02588 D14 0.00623 0.00002 -0.00001 0.00043 0.00043 0.00666 D15 -3.12537 -0.00000 0.00002 -0.00006 -0.00004 -3.12541 D16 0.01852 0.00001 -0.00007 0.00021 0.00014 0.01866 D17 -3.12611 0.00000 0.00003 -0.00000 0.00003 -3.12608 D18 3.01461 -0.00000 0.00005 -0.00004 0.00001 3.01462 D19 -0.13002 -0.00000 0.00016 -0.00025 -0.00010 -0.13012 D20 1.71562 -0.00002 -0.00020 -0.00022 -0.00042 1.71521 D21 -0.40037 0.00001 0.00011 -0.00036 -0.00025 -0.40061 D22 -2.48129 -0.00000 0.00009 -0.00035 -0.00026 -2.48155 D23 -1.26710 -0.00003 -0.00032 0.00002 -0.00030 -1.26739 D24 2.90010 0.00000 -0.00001 -0.00012 -0.00013 2.89997 D25 0.81918 -0.00001 -0.00003 -0.00011 -0.00014 0.81903 D26 0.01838 0.00002 0.00009 0.00058 0.00068 0.01905 D27 -3.06992 0.00001 0.00001 0.00039 0.00039 -3.06953 D28 -0.01559 -0.00000 0.00010 -0.00012 -0.00002 -0.01560 D29 3.13258 -0.00001 -0.00001 -0.00025 -0.00025 3.13233 D30 1.18757 0.00003 0.00175 -0.00004 0.00172 1.18929 D31 -0.88092 0.00004 0.00153 0.00017 0.00170 -0.87921 D32 -2.98403 0.00004 0.00199 -0.00016 0.00183 -2.98219 D33 -3.00584 -0.00000 0.00142 0.00010 0.00151 -3.00432 D34 1.20886 0.00000 0.00119 0.00031 0.00150 1.21036 D35 -0.89425 0.00000 0.00166 -0.00002 0.00163 -0.89262 D36 -0.91609 -0.00000 0.00146 0.00005 0.00151 -0.91458 D37 -2.98458 0.00000 0.00124 0.00026 0.00149 -2.98308 D38 1.19550 0.00000 0.00170 -0.00007 0.00163 1.19713 D39 -0.09261 0.00002 0.00049 -0.00003 0.00045 -0.09216 D40 -3.10722 0.00003 0.00057 0.00011 0.00067 -3.10655 D41 1.89944 0.00003 0.00073 -0.00029 0.00043 1.89987 D42 -1.11517 0.00004 0.00081 -0.00015 0.00066 -1.11452 D43 -2.26024 -0.00001 0.00022 0.00001 0.00023 -2.26001 D44 1.00833 0.00000 0.00030 0.00015 0.00045 1.00879 D45 0.21434 0.00000 0.00007 0.00002 0.00009 0.21443 D46 -2.94737 0.00000 0.00002 -0.00006 -0.00003 -2.94741 D47 -1.81503 -0.00003 -0.00020 0.00024 0.00004 -1.81499 D48 1.30644 -0.00003 -0.00025 0.00016 -0.00008 1.30636 D49 2.37144 0.00003 0.00035 -0.00008 0.00027 2.37171 D50 -0.79027 0.00003 0.00030 -0.00015 0.00015 -0.79012 D51 -3.03465 -0.00000 0.00010 -0.00020 -0.00010 -3.03476 D52 0.03817 0.00001 0.00014 0.00004 0.00018 0.03835 D53 -0.01702 -0.00002 -0.00000 -0.00032 -0.00032 -0.01734 D54 3.05581 -0.00000 0.00004 -0.00008 -0.00003 3.05577 D55 -0.00929 0.00001 -0.00019 0.00024 0.00005 -0.00925 D56 3.06703 0.00000 -0.00014 0.00025 0.00011 3.06714 D57 -3.02522 0.00002 -0.00012 0.00039 0.00026 -3.02496 D58 0.05110 0.00002 -0.00007 0.00040 0.00033 0.05143 D59 -3.13625 0.00001 -0.00008 0.00028 0.00020 -3.13606 D60 -0.04162 0.00000 0.00008 -0.00004 0.00004 -0.04158 D61 0.07222 -0.00000 -0.00012 0.00005 -0.00008 0.07214 D62 -3.11634 -0.00001 0.00004 -0.00027 -0.00023 -3.11657 D63 -3.12418 0.00000 0.00008 -0.00001 0.00007 -3.12411 D64 0.06552 -0.00000 -0.00002 0.00001 -0.00001 0.06552 D65 0.06483 0.00001 -0.00009 0.00031 0.00022 0.06506 D66 -3.02865 0.00000 -0.00018 0.00033 0.00015 -3.02850 D67 -0.03018 -0.00001 0.00001 -0.00023 -0.00022 -0.03040 D68 3.06098 -0.00001 0.00011 -0.00026 -0.00015 3.06084 D69 3.04725 -0.00001 0.00011 -0.00010 0.00001 3.04726 D70 -0.02733 -0.00000 0.00007 -0.00012 -0.00005 -0.02739 D71 0.03850 -0.00001 -0.00012 -0.00005 -0.00017 0.03833 D72 3.11988 0.00001 -0.00002 0.00017 0.00015 3.12003 D73 -3.08336 -0.00000 -0.00007 0.00002 -0.00005 -3.08341 D74 -0.00197 0.00001 0.00003 0.00024 0.00027 -0.00171 D75 0.00548 -0.00002 -0.00025 -0.00043 -0.00068 0.00479 D76 3.14010 -0.00001 -0.00014 -0.00029 -0.00043 3.13967 D77 -3.12723 0.00000 -0.00006 0.00002 -0.00004 -3.12727 D78 0.00740 0.00001 0.00005 0.00016 0.00021 0.00761 D79 -3.11158 0.00001 -0.00006 0.00042 0.00036 -3.11123 D80 0.02837 0.00001 -0.00007 0.00038 0.00031 0.02868 D81 0.03730 0.00001 -0.00018 0.00028 0.00010 0.03740 D82 -3.10593 0.00000 -0.00019 0.00024 0.00005 -3.10588 D83 3.14125 -0.00000 -0.00001 -0.00001 -0.00002 3.14123 D84 0.00320 0.00000 -0.00002 0.00002 -0.00001 0.00319 D85 0.00129 0.00000 -0.00000 0.00003 0.00003 0.00132 D86 -3.13676 0.00000 -0.00001 0.00006 0.00004 -3.13672 D87 -3.14117 0.00000 0.00001 0.00002 0.00003 -3.14114 D88 0.00035 0.00000 0.00001 0.00003 0.00004 0.00039 D89 -0.00117 -0.00000 0.00000 -0.00003 -0.00002 -0.00119 D90 3.14034 -0.00000 0.00001 -0.00001 -0.00001 3.14034 D91 -0.00058 -0.00000 -0.00000 -0.00001 -0.00001 -0.00059 D92 -3.14077 -0.00000 -0.00000 -0.00000 -0.00001 -3.14077 D93 3.13753 -0.00000 0.00001 -0.00004 -0.00003 3.13750 D94 -0.00266 -0.00000 0.00001 -0.00003 -0.00002 -0.00268 D95 -0.00027 -0.00000 0.00000 -0.00001 -0.00001 -0.00027 D96 -3.14088 0.00000 0.00000 0.00001 0.00001 -3.14087 D97 3.13993 -0.00000 0.00000 -0.00002 -0.00002 3.13992 D98 -0.00068 -0.00000 0.00001 -0.00000 0.00000 -0.00068 D99 0.00039 0.00000 -0.00000 0.00001 0.00001 0.00040 D100 -3.14106 -0.00000 -0.00001 0.00001 0.00000 -3.14106 D101 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D102 -0.00046 -0.00000 -0.00001 -0.00001 -0.00002 -0.00047 D103 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D104 -3.14117 -0.00000 -0.00001 -0.00001 -0.00001 -3.14119 D105 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14138 D106 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 Item Value Threshold Converged? Maximum Force 0.000279 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.010738 0.000006 NO RMS Displacement 0.001812 0.000004 NO Predicted change in Energy=-8.994324D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.204770 5.351513 7.782171 2 9 0 0.041967 7.358398 1.082692 3 9 0 2.839131 10.171097 4.825845 4 8 0 2.578505 5.935378 5.057227 5 1 0 1.627298 5.763373 5.064718 6 7 0 4.922286 6.182660 1.627942 7 7 0 4.781404 8.223437 2.627378 8 7 0 4.642548 7.224257 3.542035 9 7 0 1.784463 7.729734 8.792461 10 7 0 0.048855 9.112274 16.070386 11 6 0 4.949976 7.537809 1.506516 12 6 0 4.716153 6.024683 2.922530 13 6 0 4.291659 7.528832 4.906630 14 6 0 2.775438 7.336673 5.162268 15 6 0 1.979260 8.100017 4.055222 16 6 0 1.297864 7.381654 3.071105 17 6 0 0.700859 8.065448 2.020163 18 6 0 0.720981 9.461033 1.945055 19 6 0 1.424839 10.133260 2.914208 20 6 0 2.056688 9.487725 3.939313 21 6 0 2.386799 7.853663 6.488802 22 6 0 2.105162 7.132933 7.633864 23 6 0 1.825714 5.506099 9.428565 24 6 0 1.637983 6.842875 9.793791 25 6 0 1.298337 7.309146 11.141278 26 6 0 1.172915 6.418132 12.217227 27 6 0 0.851843 6.876172 13.483714 28 6 0 0.648930 8.247851 13.699755 29 6 0 0.773189 9.147614 12.629661 30 6 0 1.094415 8.678776 11.367548 31 6 0 0.319165 8.723504 15.002072 32 1 0 5.107990 8.040698 0.562568 33 1 0 4.616940 5.090849 3.456732 34 1 0 1.275199 6.298683 3.071366 35 1 0 0.150737 9.957575 1.162512 36 1 0 2.326437 8.930954 6.601363 37 1 0 1.747629 4.628088 10.055233 38 1 0 1.329950 5.354021 12.070297 39 1 0 0.757070 6.182060 14.311772 40 1 0 0.616427 10.207634 12.798830 41 1 0 1.193099 9.365958 10.534285 42 1 0 4.579697 8.560703 5.100745 43 1 0 4.834430 6.862753 5.583154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320405 0.000000 3 F 5.689523 5.454044 0.000000 4 O 2.811743 4.925032 4.250033 0.000000 5 H 2.808497 4.573172 4.577513 0.966663 0.000000 6 N 6.778660 5.049472 5.520303 4.161063 4.779558 7 N 6.438857 5.059309 3.521230 3.999017 4.684114 8 N 5.237241 5.218400 3.685695 2.866581 3.680282 9 N 2.617877 7.912946 4.775627 4.219264 4.217505 10 N 9.353384 15.089967 11.633849 11.738035 11.611690 11 C 7.190264 4.929540 4.733690 4.560615 5.181661 12 C 5.511471 5.197289 4.933414 3.022324 3.768060 13 C 4.167081 5.719391 3.016277 2.344498 3.200103 14 C 3.336228 4.910730 2.855030 1.418959 1.950132 15 C 4.636300 3.624781 2.371204 2.459425 2.569604 16 C 5.209424 2.351936 3.638078 2.770639 2.588794 17 C 6.544306 1.346443 4.108262 4.157706 3.927742 18 C 7.291208 2.371878 3.645504 5.056309 4.922032 19 C 6.868076 3.600923 2.378237 4.852391 4.874587 20 C 5.647809 4.093094 1.365706 3.760479 3.914296 21 C 2.822534 5.913505 2.887997 2.401244 2.640865 22 C 1.790356 6.872079 4.201681 2.880495 2.950349 23 C 1.696524 8.733061 6.631308 4.456408 4.375925 24 C 2.567493 8.871092 6.099205 4.913570 4.850729 25 C 3.992186 10.136866 7.102781 6.367240 6.278711 26 C 4.676764 11.231252 8.455386 7.312615 7.196775 27 C 6.054964 12.436792 9.474414 8.652869 8.527552 28 C 6.769580 12.662931 9.340350 9.152272 9.038457 29 C 6.321232 11.707625 8.137271 8.421365 8.331324 30 C 5.015825 10.422539 6.932888 7.039099 6.964856 31 C 8.188577 13.988906 10.583068 10.572521 10.451057 32 H 8.233048 5.138156 5.278433 5.570694 6.129501 33 H 4.959429 5.631005 5.553737 2.725808 3.460616 34 H 4.894172 2.568789 4.529864 2.402966 2.093796 35 H 8.321944 2.602676 4.548963 6.102535 5.915976 36 H 3.771142 6.176363 2.225594 3.379552 3.589379 37 H 2.428813 9.532595 7.698235 5.232535 5.119433 38 H 4.376453 11.242949 8.829718 7.147029 7.023826 39 H 6.739535 13.300515 10.499057 9.435310 9.297344 40 H 7.160420 12.071290 8.277091 9.057281 8.977183 41 H 4.971255 9.730777 5.995328 6.609568 6.563788 42 H 4.809286 6.179100 2.387155 3.301362 4.067310 43 H 3.746284 6.592990 3.936988 2.495160 3.429739 6 7 8 9 10 6 N 0.000000 7 N 2.276728 0.000000 8 N 2.197027 1.361704 0.000000 9 N 7.973061 6.872673 5.999261 0.000000 10 N 15.521506 14.279408 13.476876 7.608675 0.000000 11 C 1.360860 1.324702 2.082346 7.946213 15.446884 12 C 1.320381 2.219435 1.352103 6.779240 14.289262 13 C 3.599953 2.432553 1.441530 4.628831 12.047328 14 C 4.293269 3.352001 2.474650 3.783494 11.383060 15 C 4.269584 3.147377 2.850161 4.755679 12.211277 16 C 4.081266 3.611168 3.381339 5.752552 13.173321 17 C 4.638876 4.128501 4.308203 6.866653 14.104245 18 C 5.338469 4.299331 4.788757 7.142504 14.145612 19 C 5.430825 3.872496 4.382935 6.360828 13.267282 20 C 4.947478 3.277755 3.459449 5.168916 12.301841 21 C 5.731396 4.558668 3.764039 2.384327 9.942678 22 C 6.701515 5.780689 4.815572 1.342150 8.906239 23 C 8.419988 7.897858 6.748174 2.313197 7.763730 24 C 8.826302 7.946352 6.946749 1.345599 6.860841 25 C 10.242340 9.244142 8.302978 2.435191 5.395237 26 C 11.235933 10.404111 9.378014 3.717972 4.834123 27 C 12.554233 11.623966 10.645543 4.858621 3.512238 28 C 12.971324 11.818437 10.962482 5.063538 2.593686 29 C 12.126161 10.815061 10.062614 4.213925 3.516318 30 C 10.758398 9.496936 8.714559 2.829827 4.837127 31 C 14.370523 13.164143 12.339847 6.457085 1.168548 32 H 2.149841 2.098451 3.124170 8.881085 16.347341 33 H 2.151688 3.244685 2.135266 6.592165 14.005125 34 H 3.924051 4.024336 3.523813 5.919306 13.356449 35 H 6.101991 5.157145 5.771440 8.114707 14.932167 36 H 6.247116 4.724404 4.199604 2.556869 9.740773 37 H 9.138620 8.792232 7.585671 3.349053 7.692582 38 H 11.074037 10.455372 9.338220 4.073672 5.636167 39 H 13.350227 12.525475 11.496536 5.823540 3.490050 40 H 12.630502 11.168818 10.526084 4.853379 3.496431 41 H 10.166767 8.757880 8.085613 2.461888 5.658804 42 H 4.222891 2.504391 2.054169 4.704531 11.881321 43 H 4.014218 3.254363 2.081747 4.511497 11.744961 11 12 13 14 15 11 C 0.000000 12 C 2.085502 0.000000 13 C 3.463270 2.525730 0.000000 14 C 4.258356 3.241006 1.549581 0.000000 15 C 3.954382 3.616710 2.529493 1.562736 0.000000 16 C 3.976209 3.680780 3.514772 2.560900 1.396006 17 C 4.312451 4.593645 4.638264 3.835077 2.403533 18 C 4.666423 5.359604 5.025342 4.368542 2.808636 19 C 4.598321 5.264335 4.355623 3.833900 2.396534 20 C 4.253445 4.483221 3.125390 2.576673 1.394691 21 C 5.611846 4.635661 2.497453 1.475808 2.479735 22 C 6.767665 5.499287 3.517856 2.568963 3.709148 23 C 8.754869 7.138071 5.533555 4.738594 5.968651 24 C 8.951601 7.573559 5.603292 4.794648 5.884560 25 C 10.306085 8.993282 6.919471 6.158827 7.162494 26 C 11.412239 9.954935 8.025276 7.292753 8.372410 27 C 12.676187 11.278144 9.264160 8.553288 9.574201 28 C 12.949063 11.731724 9.544921 8.845393 9.736973 29 C 11.990054 10.932889 8.639751 7.940433 8.721988 30 C 10.649278 9.564493 7.299877 6.567540 7.388371 31 C 14.317133 13.135161 10.914481 10.236128 11.089552 32 H 1.081159 3.128463 4.449638 5.205160 4.689468 33 H 3.146723 1.080398 2.855131 3.368042 4.046065 34 H 4.181887 3.455053 3.739050 2.774890 2.169904 35 H 5.385750 6.277605 6.088058 5.454927 3.893815 36 H 5.897565 5.262221 2.949604 2.194158 2.700707 37 H 9.581340 7.850991 6.433857 5.686294 6.935999 38 H 11.378356 9.777413 8.051065 7.330840 8.497266 39 H 13.542271 12.058770 10.137248 9.440358 10.505671 40 H 12.386443 11.482427 9.108794 8.439243 9.096705 41 H 9.947707 9.028557 6.681811 5.956540 6.648226 42 H 3.755250 3.345839 1.088762 2.181143 2.840356 43 H 4.133767 2.792001 1.093593 2.154343 3.466612 16 17 18 19 20 16 C 0.000000 17 C 1.388693 0.000000 18 C 2.434050 1.397749 0.000000 19 C 2.758999 2.366286 1.373522 0.000000 20 C 2.401070 2.746685 2.400393 1.366305 0.000000 21 C 3.617903 4.780793 5.099433 4.347373 3.046149 22 C 4.640298 5.861339 6.300679 5.633823 4.381451 23 C 6.649333 7.918332 8.536091 8.000511 6.785174 24 C 6.752812 7.924783 8.324560 7.628940 6.437815 25 C 8.070499 9.171898 9.462266 8.699213 7.562381 26 C 9.197584 10.340049 10.722920 10.020569 8.872842 27 C 10.434408 11.526065 11.825366 11.074809 9.968322 28 C 10.683615 11.681132 11.817359 10.976558 9.939080 29 C 9.734470 10.664791 10.689329 9.787041 8.791200 30 C 8.399696 9.375749 9.462281 8.583919 7.533860 31 C 12.046011 13.004180 13.084001 12.219917 11.224422 32 H 4.609138 4.641982 4.813987 4.845063 4.775640 33 H 4.051266 5.123248 6.046666 5.992475 5.110802 34 H 1.083208 2.134562 3.402380 3.840713 3.396181 35 H 3.404996 2.149033 1.088167 2.173164 3.400593 36 H 3.990115 4.937509 4.953753 3.981649 2.732996 37 H 7.520802 8.801905 9.496650 9.022492 7.817677 38 H 9.224846 10.428461 10.943442 10.328800 9.150331 39 H 11.317424 12.435191 12.794087 12.081488 10.963774 40 H 10.152791 10.989802 10.879925 9.917904 9.004647 41 H 7.723180 8.626929 8.602721 7.662117 6.652389 42 H 4.034851 4.978016 5.065438 4.148133 2.928117 43 H 4.368861 5.588184 6.075137 5.426307 4.160354 21 22 23 24 25 21 C 0.000000 22 C 1.382006 0.000000 23 C 3.803693 2.438366 0.000000 24 C 3.536294 2.228828 1.398428 0.000000 25 C 4.809032 3.603327 2.542143 1.465773 0.000000 26 C 6.029024 4.731516 3.005759 2.503944 1.402606 27 C 7.227750 5.988111 4.389733 3.772884 2.423598 28 C 7.427882 6.337088 5.210095 4.267170 2.801553 29 C 6.479831 5.548971 4.961397 3.755243 2.423021 30 C 5.114024 4.165530 3.789503 2.478450 1.403093 31 C 8.803834 7.746624 6.609490 5.692296 4.226691 32 H 6.523811 7.735906 9.787923 9.934345 11.267552 33 H 4.669059 5.284654 6.605010 7.218178 8.659458 34 H 3.915672 4.711816 6.430026 6.754166 8.132961 35 H 6.147828 7.326444 9.536709 9.295818 10.387826 36 H 1.084836 2.085163 4.469164 3.876293 4.929308 37 H 4.851011 3.502157 1.081533 2.232858 2.927359 38 H 6.206306 4.842253 2.692148 2.737526 2.164853 39 H 8.163892 6.878660 5.044267 4.650251 3.408126 40 H 6.963609 6.192495 5.909779 4.625521 3.407890 41 H 4.480836 3.772360 4.064644 2.666871 2.147089 42 H 2.689871 3.818186 5.970348 5.799077 6.987257 43 H 2.791594 3.424517 5.067551 5.286505 6.602724 26 27 28 29 30 26 C 0.000000 27 C 1.384513 0.000000 28 C 2.412534 1.403335 0.000000 29 C 2.789257 2.427971 1.403608 0.000000 30 C 2.416326 2.790409 2.413160 1.384169 0.000000 31 C 3.714699 2.449856 1.425138 2.452415 3.716554 32 H 12.407603 13.653824 13.874863 12.869752 11.543983 33 H 9.506275 10.858347 11.429404 10.741247 9.373495 34 H 9.147213 10.436940 10.823776 9.986463 8.632738 35 H 11.652435 12.720008 12.663089 11.512558 10.328050 36 H 6.259618 7.332347 7.325833 6.228957 4.929300 37 H 2.865095 4.196521 5.252843 5.291817 4.307776 38 H 1.085624 2.131496 3.390158 3.874818 3.406366 39 H 2.148435 1.084644 2.157255 3.409438 3.875029 40 H 3.874050 3.409271 2.157191 1.084820 2.148126 41 H 3.394463 3.874870 3.400953 2.148162 1.084566 42 H 8.175641 9.327846 9.460010 8.456864 7.171748 43 H 7.590475 8.847600 9.236673 8.447931 7.123544 31 32 33 34 35 31 C 0.000000 32 H 15.228209 0.000000 33 H 12.843750 4.161602 0.000000 34 H 12.212105 4.900916 3.574158 0.000000 35 H 13.895493 5.348711 6.992527 4.277339 0.000000 36 H 8.639681 6.707953 5.466399 4.527122 5.947161 37 H 6.579069 10.632433 7.210223 7.196422 10.489709 38 H 4.579345 12.406436 9.223181 9.048544 11.898026 39 H 2.669684 14.540483 11.572434 11.252946 13.693984 40 H 2.673066 13.213473 11.378066 10.504163 11.648317 41 H 4.597567 10.794343 8.949357 8.069082 9.448104 42 H 10.780302 4.598320 3.839798 4.489412 6.089057 43 H 10.609714 5.164172 2.776439 4.392652 7.145417 36 37 38 39 40 36 H 0.000000 37 H 5.547873 0.000000 38 H 6.610347 2.182182 0.000000 39 H 8.334851 4.638336 2.457244 0.000000 40 H 6.554590 6.319674 4.959580 4.302792 0.000000 41 H 4.116013 4.794205 4.298104 4.959509 2.483774 42 H 2.732421 6.930586 8.331766 10.252485 8.813649 43 H 3.406499 5.875506 7.526001 9.658001 9.002542 41 42 43 41 H 0.000000 42 H 6.452972 0.000000 43 H 6.636191 1.783435 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): 0.3458995 0.0570009 0.0542740 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 2809.9207593410 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.000652 -0.000103 0.000314 Rot= 1.000000 0.000012 0.000005 0.000026 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= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1726 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3225 1145. Error on total polarization charges = 0.00557 SCF Done: E(RM06L) = -1754.60468735 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000015024 0.000003643 0.000017176 2 9 0.000006334 -0.000004554 0.000002593 3 9 0.000003579 -0.000013211 -0.000005331 4 8 -0.000070739 -0.000043771 0.000033004 5 1 0.000060998 0.000005346 -0.000011643 6 7 0.000016765 -0.000011874 -0.000013433 7 7 0.000022838 -0.000000623 0.000000665 8 7 -0.000016406 -0.000001131 0.000000911 9 7 0.000008521 0.000007628 -0.000007860 10 7 -0.000005182 0.000001676 0.000009524 11 6 -0.000017822 0.000014591 -0.000017061 12 6 0.000004475 -0.000006206 0.000017617 13 6 -0.000003438 0.000003552 0.000018086 14 6 0.000017877 0.000036084 -0.000003013 15 6 0.000001829 -0.000005077 0.000026589 16 6 0.000005793 -0.000004985 -0.000006877 17 6 -0.000011664 -0.000012783 -0.000021141 18 6 -0.000010214 0.000003746 -0.000016113 19 6 0.000007650 0.000009965 0.000009512 20 6 0.000003172 0.000002880 -0.000005269 21 6 0.000000898 -0.000007954 -0.000016435 22 6 -0.000009070 -0.000000351 -0.000002158 23 6 -0.000015772 -0.000016041 -0.000007802 24 6 0.000006178 -0.000000223 0.000013397 25 6 -0.000002662 0.000006334 -0.000000307 26 6 0.000007969 -0.000026207 -0.000009761 27 6 -0.000006393 -0.000007928 0.000029727 28 6 -0.000001498 -0.000008035 0.000004117 29 6 -0.000006758 0.000030517 0.000003104 30 6 -0.000003321 0.000002164 -0.000016648 31 6 -0.000000385 0.000004211 -0.000020337 32 1 -0.000001770 -0.000007572 0.000013495 33 1 0.000006338 0.000020324 -0.000004569 34 1 -0.000003162 0.000016425 -0.000001643 35 1 0.000001927 -0.000014387 0.000009484 36 1 0.000004952 -0.000008495 -0.000000888 37 1 -0.000002357 0.000013936 -0.000010739 38 1 -0.000000871 0.000021918 0.000005229 39 1 0.000000420 0.000012850 -0.000014302 40 1 -0.000000851 -0.000016295 -0.000005452 41 1 -0.000003670 -0.000005984 0.000010054 42 1 0.000001798 -0.000011542 -0.000004003 43 1 -0.000011332 0.000017442 -0.000001499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070739 RMS 0.000014827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059606 RMS 0.000008573 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= -9.03D-07 DEPred=-8.99D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.52D-03 DXMaxT set to 2.77D-01 ITU= 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00583 0.00839 0.01005 0.01136 0.01174 Eigenvalues --- 0.01316 0.01491 0.01565 0.01671 0.01726 Eigenvalues --- 0.01754 0.01800 0.01828 0.02005 0.02044 Eigenvalues --- 0.02048 0.02085 0.02104 0.02122 0.02131 Eigenvalues --- 0.02170 0.02172 0.02178 0.02188 0.02208 Eigenvalues --- 0.02210 0.02213 0.02263 0.02289 0.02311 Eigenvalues --- 0.02325 0.02439 0.02459 0.02478 0.02717 Eigenvalues --- 0.03386 0.05041 0.05493 0.06969 0.07045 Eigenvalues --- 0.07848 0.08291 0.09340 0.12614 0.14606 Eigenvalues --- 0.15680 0.15977 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16010 0.16013 0.16046 Eigenvalues --- 0.16650 0.17376 0.19827 0.22042 0.22364 Eigenvalues --- 0.22718 0.22953 0.23436 0.23541 0.23649 Eigenvalues --- 0.23774 0.23907 0.24696 0.24932 0.24972 Eigenvalues --- 0.24995 0.24999 0.25127 0.25669 0.26108 Eigenvalues --- 0.26410 0.26688 0.28080 0.32618 0.33623 Eigenvalues --- 0.34213 0.34418 0.34840 0.34907 0.35035 Eigenvalues --- 0.35128 0.35152 0.35196 0.35330 0.35432 Eigenvalues --- 0.35607 0.35751 0.36222 0.36500 0.37455 Eigenvalues --- 0.39569 0.40540 0.41423 0.41683 0.42271 Eigenvalues --- 0.43731 0.43922 0.44212 0.45138 0.45158 Eigenvalues --- 0.46120 0.46350 0.46664 0.46903 0.48346 Eigenvalues --- 0.48779 0.49518 0.50763 0.51009 0.51342 Eigenvalues --- 0.53075 0.53486 0.53716 0.54988 0.55921 Eigenvalues --- 0.58820 0.65114 1.22419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.61435144D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97541 0.03067 0.07401 -0.02851 -0.04343 RFO-DIIS coefs: -0.00817 Iteration 1 RMS(Cart)= 0.00062586 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38328 -0.00000 0.00001 0.00000 0.00001 3.38329 R2 3.20597 -0.00001 0.00004 -0.00006 -0.00002 3.20594 R3 2.54441 -0.00000 -0.00002 -0.00001 -0.00002 2.54439 R4 2.58081 -0.00001 0.00004 -0.00003 0.00001 2.58082 R5 1.82673 -0.00006 0.00008 -0.00020 -0.00011 1.82661 R6 2.68144 0.00004 -0.00000 0.00013 0.00012 2.68157 R7 2.57165 0.00001 -0.00002 0.00004 0.00001 2.57167 R8 2.49516 0.00001 0.00001 -0.00002 -0.00001 2.49515 R9 2.57325 0.00000 0.00003 -0.00003 -0.00001 2.57324 R10 2.50332 0.00000 0.00000 -0.00000 0.00000 2.50332 R11 2.55510 -0.00001 0.00000 0.00001 0.00001 2.55511 R12 2.72410 0.00001 -0.00001 0.00001 -0.00000 2.72410 R13 2.53630 0.00000 0.00001 -0.00000 0.00000 2.53630 R14 2.54281 0.00001 -0.00003 0.00005 0.00002 2.54283 R15 2.20824 0.00001 -0.00000 0.00001 0.00001 2.20824 R16 2.04309 -0.00001 0.00005 -0.00011 -0.00006 2.04304 R17 2.04166 -0.00002 0.00005 -0.00012 -0.00007 2.04159 R18 2.92828 -0.00001 0.00001 -0.00007 -0.00006 2.92822 R19 2.05746 -0.00001 0.00004 -0.00009 -0.00005 2.05742 R20 2.06659 -0.00002 0.00004 -0.00010 -0.00006 2.06653 R21 2.95314 0.00000 -0.00008 0.00006 -0.00002 2.95313 R22 2.78887 -0.00002 0.00003 -0.00006 -0.00004 2.78884 R23 2.63807 0.00001 0.00000 0.00002 0.00002 2.63809 R24 2.63558 -0.00000 -0.00003 0.00003 0.00000 2.63559 R25 2.62425 0.00001 0.00000 0.00002 0.00002 2.62427 R26 2.04697 -0.00002 0.00004 -0.00010 -0.00006 2.04691 R27 2.64136 0.00000 -0.00000 0.00003 0.00002 2.64139 R28 2.59558 0.00002 -0.00001 0.00005 0.00003 2.59561 R29 2.05634 -0.00001 0.00004 -0.00008 -0.00004 2.05629 R30 2.58194 0.00000 -0.00002 0.00001 -0.00001 2.58193 R31 2.61161 -0.00000 -0.00002 0.00002 -0.00000 2.61161 R32 2.05004 -0.00001 0.00003 -0.00006 -0.00003 2.05001 R33 2.64265 0.00000 -0.00000 -0.00000 -0.00000 2.64264 R34 2.04380 -0.00002 0.00004 -0.00010 -0.00006 2.04374 R35 2.76991 0.00000 -0.00000 0.00001 0.00001 2.76992 R36 2.65054 0.00001 -0.00001 0.00003 0.00002 2.65056 R37 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65147 R38 2.61635 0.00001 -0.00001 0.00002 0.00001 2.61636 R39 2.05153 -0.00002 0.00005 -0.00012 -0.00007 2.05147 R40 2.65192 -0.00000 -0.00000 0.00000 0.00000 2.65192 R41 2.04968 -0.00002 0.00004 -0.00010 -0.00006 2.04962 R42 2.65243 0.00001 -0.00001 0.00002 0.00002 2.65245 R43 2.69312 -0.00001 0.00001 -0.00004 -0.00003 2.69309 R44 2.61570 0.00000 -0.00000 -0.00000 -0.00001 2.61569 R45 2.05001 -0.00002 0.00004 -0.00010 -0.00006 2.04996 R46 2.04953 -0.00001 0.00004 -0.00008 -0.00005 2.04949 A1 1.54809 0.00000 -0.00002 0.00002 0.00001 1.54810 A2 1.88779 0.00001 -0.00006 0.00012 0.00006 1.88785 A3 1.78217 -0.00001 0.00008 -0.00015 -0.00007 1.78210 A4 1.77373 0.00001 0.00010 -0.00015 -0.00005 1.77368 A5 1.91525 -0.00001 -0.00006 0.00007 0.00001 1.91526 A6 2.10092 0.00000 0.00002 -0.00005 -0.00003 2.10089 A7 2.25806 0.00000 0.00004 0.00000 0.00005 2.25811 A8 1.95554 -0.00000 -0.00000 0.00000 -0.00000 1.95554 A9 2.02340 -0.00000 -0.00011 0.00018 0.00007 2.02348 A10 2.14607 0.00000 0.00005 -0.00008 -0.00003 2.14604 A11 2.11367 0.00000 0.00006 -0.00010 -0.00005 2.11362 A12 1.93005 0.00001 -0.00001 0.00005 0.00004 1.93009 A13 2.21748 0.00000 -0.00001 -0.00001 -0.00001 2.21746 A14 2.13565 -0.00001 0.00002 -0.00004 -0.00002 2.13563 A15 1.94780 0.00000 0.00002 -0.00003 -0.00001 1.94780 A16 1.88034 -0.00001 -0.00001 -0.00005 -0.00006 1.88028 A17 1.91358 0.00001 -0.00001 0.00013 0.00012 1.91369 A18 1.92514 0.00000 -0.00003 0.00002 -0.00001 1.92513 A19 1.88394 -0.00000 0.00000 0.00000 0.00001 1.88395 A20 1.91309 -0.00000 0.00002 -0.00007 -0.00004 1.91305 A21 1.81940 0.00001 0.00002 0.00010 0.00012 1.81952 A22 1.93825 0.00001 0.00002 0.00013 0.00015 1.93840 A23 1.95621 -0.00001 -0.00001 -0.00008 -0.00009 1.95612 A24 1.89765 -0.00001 -0.00000 -0.00002 -0.00002 1.89763 A25 1.94176 -0.00000 0.00004 -0.00007 -0.00003 1.94173 A26 1.90866 0.00000 -0.00006 -0.00005 -0.00012 1.90854 A27 2.09060 0.00003 0.00006 0.00010 0.00015 2.09075 A28 2.11368 -0.00002 -0.00007 -0.00004 -0.00011 2.11358 A29 2.07204 -0.00001 0.00001 -0.00007 -0.00006 2.07198 A30 2.08283 0.00001 -0.00003 0.00008 0.00005 2.08288 A31 2.12294 -0.00000 0.00003 -0.00000 0.00003 2.12297 A32 2.07542 -0.00001 -0.00001 -0.00006 -0.00007 2.07535 A33 2.06999 -0.00000 0.00001 -0.00001 -0.00000 2.06999 A34 2.08742 0.00001 -0.00002 0.00005 0.00004 2.08745 A35 2.12482 -0.00001 0.00001 -0.00005 -0.00004 2.12478 A36 2.04668 0.00000 0.00001 0.00000 0.00001 2.04669 A37 2.07911 -0.00001 0.00000 -0.00005 -0.00005 2.07906 A38 2.15632 0.00001 -0.00001 0.00004 0.00003 2.15636 A39 2.13547 -0.00000 -0.00002 -0.00001 -0.00003 2.13544 A40 2.06659 -0.00002 -0.00006 -0.00004 -0.00010 2.06650 A41 2.11247 0.00001 0.00004 0.00001 0.00005 2.11251 A42 2.10224 0.00001 0.00002 0.00003 0.00005 2.10229 A43 2.23410 -0.00000 -0.00003 0.00006 0.00003 2.23412 A44 2.04406 0.00000 -0.00000 -0.00003 -0.00004 2.04402 A45 2.00487 0.00000 0.00003 -0.00002 0.00001 2.00489 A46 1.96517 0.00000 0.00001 -0.00002 -0.00001 1.96516 A47 2.18487 -0.00000 -0.00001 0.00002 0.00000 2.18488 A48 2.13180 0.00000 -0.00000 0.00000 0.00000 2.13180 A49 1.95040 0.00000 -0.00000 0.00001 0.00001 1.95040 A50 2.09956 -0.00000 0.00002 -0.00002 0.00000 2.09956 A51 2.23319 -0.00000 -0.00002 0.00001 -0.00001 2.23318 A52 2.00541 -0.00000 0.00001 -0.00001 -0.00000 2.00541 A53 2.09401 0.00001 -0.00002 0.00004 0.00003 2.09404 A54 2.18374 -0.00000 0.00001 -0.00003 -0.00002 2.18372 A55 2.12215 -0.00000 0.00002 -0.00002 -0.00000 2.12215 A56 2.08570 -0.00000 -0.00001 0.00000 -0.00000 2.08569 A57 2.07533 0.00000 -0.00001 0.00002 0.00001 2.07534 A58 2.10864 -0.00000 0.00001 -0.00001 0.00000 2.10864 A59 2.10123 0.00000 -0.00001 0.00002 0.00001 2.10124 A60 2.07330 -0.00000 0.00001 -0.00001 -0.00001 2.07329 A61 2.09177 -0.00000 0.00002 -0.00003 -0.00002 2.09175 A62 2.10239 0.00000 0.00000 -0.00000 0.00000 2.10239 A63 2.08903 0.00000 -0.00002 0.00003 0.00001 2.08904 A64 2.09025 0.00001 -0.00003 0.00005 0.00002 2.09027 A65 2.09482 -0.00000 0.00001 -0.00002 -0.00001 2.09481 A66 2.09811 -0.00000 0.00002 -0.00002 -0.00001 2.09811 A67 2.09275 -0.00000 0.00002 -0.00003 -0.00001 2.09275 A68 2.08829 0.00000 -0.00002 0.00003 0.00001 2.08830 A69 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10214 A70 2.10762 0.00000 -0.00000 0.00000 -0.00000 2.10762 A71 2.07301 0.00000 -0.00002 0.00002 0.00000 2.07301 A72 2.10256 -0.00000 0.00002 -0.00002 -0.00000 2.10255 A73 3.14045 -0.00001 0.00023 -0.00033 -0.00010 3.14035 A74 3.14163 0.00000 0.00000 0.00005 0.00005 3.14169 D1 -0.01382 0.00001 0.00007 0.00040 0.00047 -0.01335 D2 3.07285 0.00001 0.00001 0.00046 0.00047 3.07331 D3 0.00495 -0.00001 -0.00005 -0.00046 -0.00051 0.00445 D4 3.13784 -0.00000 -0.00003 -0.00023 -0.00026 3.13758 D5 -2.98346 0.00001 0.00018 0.00050 0.00068 -2.98278 D6 -0.94291 0.00001 0.00020 0.00060 0.00079 -0.94212 D7 1.19768 0.00001 0.00012 0.00057 0.00069 1.19837 D8 0.00396 0.00001 0.00003 0.00034 0.00037 0.00432 D9 3.13583 -0.00000 -0.00004 0.00003 -0.00000 3.13582 D10 -0.01333 -0.00000 0.00000 -0.00009 -0.00009 -0.01342 D11 3.13158 -0.00000 -0.00006 -0.00000 -0.00006 3.13152 D12 -0.01467 0.00001 0.00005 0.00034 0.00038 -0.01429 D13 -3.02588 0.00001 -0.00001 0.00021 0.00020 -3.02567 D14 0.00666 -0.00001 -0.00005 -0.00042 -0.00047 0.00619 D15 -3.12541 -0.00000 0.00002 -0.00013 -0.00011 -3.12552 D16 0.01866 -0.00000 -0.00003 -0.00016 -0.00019 0.01847 D17 -3.12608 -0.00000 0.00002 -0.00024 -0.00022 -3.12629 D18 3.01462 -0.00000 0.00003 -0.00002 0.00000 3.01462 D19 -0.13012 -0.00000 0.00008 -0.00011 -0.00002 -0.13014 D20 1.71521 -0.00000 0.00001 -0.00026 -0.00025 1.71496 D21 -0.40061 -0.00000 0.00004 -0.00023 -0.00019 -0.40080 D22 -2.48155 0.00000 0.00002 -0.00019 -0.00017 -2.48172 D23 -1.26739 -0.00001 -0.00005 -0.00042 -0.00046 -1.26786 D24 2.89997 -0.00001 -0.00002 -0.00038 -0.00040 2.89957 D25 0.81903 -0.00000 -0.00004 -0.00034 -0.00038 0.81865 D26 0.01905 -0.00001 -0.00006 -0.00023 -0.00029 0.01876 D27 -3.06953 -0.00000 -0.00001 -0.00028 -0.00029 -3.06982 D28 -0.01560 -0.00000 0.00002 -0.00013 -0.00010 -0.01571 D29 3.13233 0.00000 0.00004 0.00002 0.00007 3.13240 D30 1.18929 0.00001 0.00007 0.00014 0.00022 1.18951 D31 -0.87921 -0.00000 0.00004 -0.00005 -0.00001 -0.87922 D32 -2.98219 0.00000 0.00010 0.00007 0.00017 -2.98202 D33 -3.00432 0.00001 0.00006 0.00007 0.00013 -3.00419 D34 1.21036 -0.00001 0.00003 -0.00013 -0.00010 1.21026 D35 -0.89262 -0.00000 0.00008 -0.00001 0.00008 -0.89254 D36 -0.91458 0.00000 0.00007 0.00000 0.00007 -0.91450 D37 -2.98308 -0.00001 0.00004 -0.00019 -0.00015 -2.98323 D38 1.19713 -0.00001 0.00010 -0.00008 0.00002 1.19715 D39 -0.09216 -0.00000 -0.00005 0.00026 0.00021 -0.09195 D40 -3.10655 -0.00000 -0.00005 0.00040 0.00035 -3.10620 D41 1.89987 0.00001 -0.00001 0.00044 0.00043 1.90030 D42 -1.11452 0.00001 -0.00001 0.00057 0.00056 -1.11395 D43 -2.26001 0.00000 -0.00000 0.00031 0.00031 -2.25970 D44 1.00879 0.00001 -0.00000 0.00045 0.00044 1.00923 D45 0.21443 -0.00000 -0.00009 -0.00021 -0.00030 0.21413 D46 -2.94741 -0.00000 -0.00000 -0.00025 -0.00025 -2.94766 D47 -1.81499 -0.00001 -0.00014 -0.00024 -0.00037 -1.81537 D48 1.30636 -0.00001 -0.00005 -0.00027 -0.00032 1.30604 D49 2.37171 0.00000 -0.00012 -0.00014 -0.00025 2.37146 D50 -0.79012 0.00000 -0.00003 -0.00017 -0.00020 -0.79032 D51 -3.03476 -0.00000 0.00008 -0.00014 -0.00006 -3.03482 D52 0.03835 0.00000 -0.00011 0.00013 0.00002 0.03837 D53 -0.01734 -0.00000 0.00007 -0.00027 -0.00020 -0.01754 D54 3.05577 -0.00000 -0.00012 -0.00000 -0.00012 3.05565 D55 -0.00925 0.00001 -0.00003 0.00016 0.00013 -0.00912 D56 3.06714 0.00000 -0.00006 0.00020 0.00014 3.06728 D57 -3.02496 0.00001 -0.00003 0.00028 0.00025 -3.02471 D58 0.05143 0.00000 -0.00006 0.00033 0.00027 0.05169 D59 -3.13606 0.00000 -0.00006 0.00015 0.00009 -3.13597 D60 -0.04158 0.00000 -0.00001 -0.00001 -0.00002 -0.04160 D61 0.07214 -0.00000 0.00012 -0.00011 0.00001 0.07215 D62 -3.11657 -0.00000 0.00017 -0.00027 -0.00010 -3.11667 D63 -3.12411 0.00000 -0.00000 0.00007 0.00007 -3.12404 D64 0.06552 0.00000 0.00002 0.00009 0.00011 0.06563 D65 0.06506 0.00000 -0.00005 0.00023 0.00018 0.06524 D66 -3.02850 0.00000 -0.00003 0.00025 0.00022 -3.02828 D67 -0.03040 -0.00000 0.00006 -0.00018 -0.00012 -0.03052 D68 3.06084 -0.00000 0.00004 -0.00020 -0.00016 3.06067 D69 3.04726 -0.00000 -0.00004 -0.00006 -0.00009 3.04717 D70 -0.02739 -0.00000 -0.00000 -0.00010 -0.00010 -0.02749 D71 0.03833 0.00000 0.00005 0.00008 0.00013 0.03846 D72 3.12003 0.00000 -0.00001 0.00013 0.00013 3.12015 D73 -3.08341 0.00000 -0.00003 0.00011 0.00008 -3.08333 D74 -0.00171 0.00000 -0.00009 0.00017 0.00008 -0.00163 D75 0.00479 0.00001 0.00003 0.00044 0.00047 0.00526 D76 3.13967 0.00001 0.00001 0.00028 0.00029 3.13996 D77 -3.12727 0.00000 0.00001 0.00019 0.00020 -3.12707 D78 0.00761 0.00000 -0.00002 0.00004 0.00002 0.00763 D79 -3.11123 0.00001 0.00007 0.00064 0.00071 -3.11052 D80 0.02868 0.00001 0.00008 0.00061 0.00068 0.02936 D81 0.03740 0.00001 0.00009 0.00080 0.00090 0.03830 D82 -3.10588 0.00001 0.00010 0.00077 0.00088 -3.10501 D83 3.14123 0.00000 0.00001 -0.00001 0.00000 3.14124 D84 0.00319 0.00000 0.00002 0.00005 0.00008 0.00327 D85 0.00132 0.00000 0.00000 0.00002 0.00003 0.00134 D86 -3.13672 0.00000 0.00001 0.00008 0.00010 -3.13662 D87 -3.14114 -0.00000 -0.00001 -0.00000 -0.00001 -3.14115 D88 0.00039 0.00000 -0.00001 0.00002 0.00000 0.00039 D89 -0.00119 -0.00000 -0.00000 -0.00003 -0.00003 -0.00123 D90 3.14034 -0.00000 -0.00001 -0.00001 -0.00002 3.14032 D91 -0.00059 0.00000 -0.00000 0.00000 -0.00000 -0.00059 D92 -3.14077 0.00000 0.00000 0.00001 0.00001 -3.14076 D93 3.13750 -0.00000 -0.00001 -0.00006 -0.00007 3.13743 D94 -0.00268 -0.00000 -0.00001 -0.00005 -0.00006 -0.00274 D95 -0.00027 -0.00000 -0.00000 -0.00002 -0.00002 -0.00029 D96 -3.14087 -0.00000 -0.00000 -0.00000 -0.00001 -3.14087 D97 3.13992 -0.00000 -0.00001 -0.00002 -0.00003 3.13989 D98 -0.00068 -0.00000 -0.00001 -0.00001 -0.00002 -0.00069 D99 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D102 -0.00047 -0.00000 0.00000 -0.00001 -0.00001 -0.00048 D103 0.00034 0.00000 -0.00000 0.00002 0.00002 0.00036 D104 -3.14119 -0.00000 0.00001 -0.00001 0.00000 -3.14118 D105 -3.14138 0.00000 -0.00000 0.00002 0.00002 -3.14136 D106 0.00027 0.00000 0.00000 0.00000 0.00001 0.00028 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003010 0.000006 NO RMS Displacement 0.000626 0.000004 NO Predicted change in Energy=-8.058602D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.204967 5.351394 7.782285 2 9 0 0.040760 7.358778 1.083690 3 9 0 2.840724 10.170502 4.825457 4 8 0 2.578909 5.935044 5.057484 5 1 0 1.627756 5.763061 5.064512 6 7 0 4.922474 6.182778 1.627566 7 7 0 4.781053 8.223524 2.627121 8 7 0 4.642703 7.224254 3.541751 9 7 0 1.785005 7.729719 8.792478 10 7 0 0.048343 9.112364 16.070172 11 6 0 4.949318 7.537954 1.506176 12 6 0 4.716759 6.024724 2.922205 13 6 0 4.292025 7.528690 4.906432 14 6 0 2.775889 7.336416 5.162293 15 6 0 1.979517 8.099822 4.055443 16 6 0 1.297523 7.381686 3.071556 17 6 0 0.700290 8.065641 2.020834 18 6 0 0.720769 9.461234 1.945769 19 6 0 1.425365 10.133247 2.914558 20 6 0 2.057477 9.487486 3.939351 21 6 0 2.387435 7.853477 6.488832 22 6 0 2.105647 7.132830 7.633909 23 6 0 1.825112 5.506030 9.428479 24 6 0 1.637997 6.842875 9.793758 25 6 0 1.298239 7.309193 11.141205 26 6 0 1.173102 6.418249 12.217256 27 6 0 0.851913 6.876326 13.483707 28 6 0 0.648597 8.247972 13.699586 29 6 0 0.772588 9.147672 12.629394 30 6 0 1.093942 8.678793 11.367333 31 6 0 0.318707 8.723663 15.001842 32 1 0 5.106794 8.040927 0.562218 33 1 0 4.618186 5.090875 3.456423 34 1 0 1.274459 6.298754 3.071806 35 1 0 0.150198 9.957915 1.163585 36 1 0 2.327318 8.930769 6.601360 37 1 0 1.746374 4.628041 10.055044 38 1 0 1.330511 5.354210 12.070461 39 1 0 0.757374 6.182295 14.311820 40 1 0 0.615521 10.207635 12.798441 41 1 0 1.192422 9.365900 10.534016 42 1 0 4.579994 8.560563 5.100499 43 1 0 4.834945 6.862717 5.582891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320148 0.000000 3 F 5.689537 5.454028 0.000000 4 O 2.811587 4.925471 4.249882 0.000000 5 H 2.808724 4.572944 4.577551 0.966602 0.000000 6 N 6.779130 5.050733 5.519251 4.161491 4.779532 7 N 6.439027 5.059678 3.519699 3.999155 4.683806 8 N 5.237584 5.219008 3.684483 2.866837 3.680189 9 N 2.617879 7.912358 4.775900 4.219162 4.217843 10 N 9.353341 15.088730 11.634460 11.737906 11.611930 11 C 7.190414 4.929964 4.732241 4.560696 5.181195 12 C 5.512065 5.198539 4.932480 3.022890 3.768275 13 C 4.167369 5.719745 3.015296 2.344631 3.200120 14 C 3.336259 4.910849 2.854769 1.419024 1.950183 15 C 4.636167 3.624809 2.371142 2.459598 2.569515 16 C 5.209271 2.351934 3.638012 2.771034 2.588604 17 C 6.544120 1.346431 4.108261 4.158112 3.927600 18 C 7.290992 2.371901 3.645528 5.056627 4.921958 19 C 6.867945 3.600957 2.378269 4.852598 4.874606 20 C 5.647757 4.093085 1.365713 3.760579 3.914331 21 C 2.822541 5.913305 2.888061 2.401209 2.641143 22 C 1.790362 6.871695 4.201808 2.880388 2.950669 23 C 1.696512 8.732244 6.631484 4.456215 4.375982 24 C 2.567488 8.870323 6.099481 4.913427 4.850966 25 C 3.992177 10.135943 7.103171 6.367108 6.278957 26 C 4.676740 11.230454 8.455712 7.312463 7.197064 27 C 6.054947 12.435882 9.474822 8.652731 8.527844 28 C 6.769558 12.661792 9.340863 9.152141 9.038697 29 C 6.321227 11.706367 8.137863 8.421259 8.331527 30 C 5.015828 10.421370 6.933440 7.038997 6.965055 31 C 8.188539 13.987678 10.583606 10.572377 10.451282 32 H 8.233077 5.138284 5.276871 5.570670 6.128869 33 H 4.960300 5.632591 5.553039 2.726659 3.461280 34 H 4.894073 2.568710 4.529781 2.403496 2.093481 35 H 8.321617 2.602667 4.549003 6.102834 5.915844 36 H 3.771138 6.176099 2.225838 3.379530 3.589660 37 H 2.428781 9.531592 7.698380 5.232301 5.119350 38 H 4.376430 11.242371 8.829921 7.146868 7.024161 39 H 6.739491 13.299665 10.499392 9.435139 9.297635 40 H 7.160394 12.069869 8.277764 9.057171 8.977333 41 H 4.971271 9.729519 5.995993 6.609503 6.563950 42 H 4.809521 6.179296 2.385920 3.301446 4.067311 43 H 3.746760 6.593413 3.935997 2.495261 3.429872 6 7 8 9 10 6 N 0.000000 7 N 2.276785 0.000000 8 N 2.197054 1.361701 0.000000 9 N 7.973249 6.872538 5.999339 0.000000 10 N 15.521871 14.279503 13.477182 7.608714 0.000000 11 C 1.360867 1.324702 2.082303 7.946059 15.446951 12 C 1.320374 2.219443 1.352107 6.779551 14.289741 13 C 3.599986 2.432529 1.441530 4.628923 12.047654 14 C 4.293367 3.351826 2.474617 3.783488 11.383116 15 C 4.269734 3.147063 2.850098 4.755451 12.210995 16 C 4.082004 3.611259 3.381730 5.752192 13.172688 17 C 4.639684 4.128576 4.308567 6.866193 14.103353 18 C 5.338899 4.299078 4.788821 7.142001 14.144704 19 C 5.430683 3.871731 4.382565 6.360521 13.266823 20 C 4.947084 3.276799 3.458858 5.168833 12.301795 21 C 5.731453 4.558415 3.763966 2.384329 9.942748 22 C 6.701736 5.780600 4.815679 1.342151 8.906267 23 C 8.420562 7.898153 6.748679 2.313201 7.763675 24 C 8.826676 7.946425 6.947035 1.345610 6.860827 25 C 10.242715 9.244221 8.303274 2.435221 5.395218 26 C 11.236315 10.404183 9.378282 3.717995 4.834077 27 C 12.554622 11.624050 10.645827 4.858659 3.512177 28 C 12.971689 11.818514 10.962778 5.063568 2.593676 29 C 12.126515 10.815143 10.062931 4.213965 3.516352 30 C 10.758755 9.497019 8.714879 2.829874 4.837143 31 C 14.370874 13.164208 12.340131 6.457101 1.168552 32 H 2.149804 2.098397 3.124092 8.880783 16.347249 33 H 2.151641 3.244650 2.135225 6.592716 14.005802 34 H 3.925212 4.024759 3.524552 5.918987 13.355796 35 H 6.102586 5.157022 5.771584 8.114029 14.930897 36 H 6.246993 4.723938 4.199335 2.556878 9.740899 37 H 9.139322 8.792657 7.586305 3.349026 7.692478 38 H 11.074420 10.455423 9.338446 4.073669 5.636076 39 H 13.350593 12.525525 11.496775 5.823545 3.489961 40 H 12.630826 11.168890 10.526398 4.853401 3.496503 41 H 10.167124 8.757984 8.085967 2.461950 5.658818 42 H 4.222845 2.504320 2.054106 4.704570 11.881669 43 H 4.014296 3.254424 2.081806 4.511682 11.745447 11 12 13 14 15 11 C 0.000000 12 C 2.085446 0.000000 13 C 3.463215 2.525761 0.000000 14 C 4.258122 3.241220 1.549549 0.000000 15 C 3.954007 3.617009 2.529440 1.562727 0.000000 16 C 3.976235 3.681688 3.515028 2.561015 1.396019 17 C 4.312490 4.594545 4.638486 3.835185 2.403585 18 C 4.666141 5.360128 5.025348 4.368570 2.808668 19 C 4.597535 5.264342 4.355344 3.833861 2.396564 20 C 4.252500 4.482978 3.124953 2.576588 1.394692 21 C 5.611565 4.635830 2.497387 1.475789 2.479610 22 C 6.767548 5.499634 3.517967 2.568960 3.708963 23 C 8.755127 7.138786 5.534051 4.738632 5.968343 24 C 8.951648 7.574061 5.603585 4.794669 5.884286 25 C 10.306139 8.993782 6.919779 6.158862 7.162211 26 C 11.412309 9.955419 8.025517 7.292768 8.372168 27 C 12.676266 11.278635 9.264427 8.553321 9.573954 28 C 12.949115 11.732209 9.545235 8.845433 9.736673 29 C 11.990090 10.933381 8.640121 7.940495 8.721658 30 C 10.649312 9.564993 7.300255 6.567606 7.388044 31 C 14.317173 13.135630 10.914785 10.236157 11.089235 32 H 1.081128 3.128376 4.449542 5.204819 4.688917 33 H 3.146634 1.080361 2.855144 3.368457 4.046623 34 H 4.182273 3.456430 3.739559 2.775098 2.169906 35 H 5.385642 6.278234 6.088084 5.454923 3.893811 36 H 5.897094 5.262197 2.949354 2.194104 2.700581 37 H 9.581732 7.851835 6.434463 5.686318 6.935621 38 H 11.378428 9.777877 8.051227 7.330829 8.497065 39 H 13.542330 12.059225 10.137449 9.440352 10.505418 40 H 12.386454 11.482898 9.109185 8.439304 9.096339 41 H 9.947741 9.029069 6.682260 5.956642 6.647886 42 H 3.755168 3.345766 1.088738 2.181089 2.840230 43 H 4.133840 2.792034 1.093563 2.154299 3.466554 16 17 18 19 20 16 C 0.000000 17 C 1.388704 0.000000 18 C 2.434043 1.397761 0.000000 19 C 2.759000 2.366320 1.373539 0.000000 20 C 2.401039 2.746690 2.400385 1.366299 0.000000 21 C 3.617771 4.780635 5.099224 4.347225 3.046098 22 C 4.640049 5.861038 6.300341 5.633610 4.381379 23 C 6.648827 7.917703 8.535465 8.000131 6.785021 24 C 6.752351 7.924191 8.323945 7.628575 6.437703 25 C 8.069975 9.171201 9.461544 8.698803 7.562282 26 C 9.197147 10.339462 10.722305 10.020232 8.872770 27 C 10.433927 11.525403 11.824676 11.074443 9.968263 28 C 10.683004 11.680290 11.816490 10.976086 9.938991 29 C 9.733783 10.663844 10.688352 9.786497 8.791090 30 C 8.399038 9.374858 9.461361 8.583396 7.533745 31 C 12.045360 13.003275 13.083070 12.219413 11.224324 32 H 4.608896 4.641708 4.813387 4.843988 4.774504 33 H 4.052498 5.124457 6.047476 5.992765 5.110835 34 H 1.083178 2.134503 3.402325 3.840682 3.396139 35 H 3.404947 2.148995 1.088143 2.173177 3.400573 36 H 3.989944 4.937295 4.953476 3.981455 2.732955 37 H 7.520181 8.801131 9.495892 9.022022 7.817461 38 H 9.224535 10.428041 10.942981 10.328541 9.150268 39 H 11.316971 12.434572 12.793436 12.081135 10.963698 40 H 10.152015 10.988727 10.878818 9.917284 9.004517 41 H 7.722465 8.625957 8.601718 7.661542 6.652272 42 H 4.034969 4.978091 5.065289 4.147694 2.927549 43 H 4.369151 5.588439 6.075145 5.426012 4.159924 21 22 23 24 25 21 C 0.000000 22 C 1.382005 0.000000 23 C 3.803714 2.438372 0.000000 24 C 3.536313 2.228838 1.398426 0.000000 25 C 4.809072 3.603351 2.542130 1.465777 0.000000 26 C 6.029041 4.731526 3.005752 2.503953 1.402614 27 C 7.227789 5.988136 4.389727 3.772899 2.423612 28 C 7.427931 6.337111 5.210067 4.267166 2.801545 29 C 6.479906 5.549009 4.961374 3.755244 2.423019 30 C 5.114103 4.165573 3.789485 2.478453 1.403095 31 C 8.803874 7.746634 6.609448 5.692278 4.226668 32 H 6.523404 7.735653 9.788039 9.934244 11.267453 33 H 4.669446 5.285246 6.605987 7.218923 8.660188 34 H 3.915603 4.711618 6.429535 6.753730 8.132451 35 H 6.147532 7.325980 9.535884 9.294994 10.386849 36 H 1.084821 2.085157 4.469189 3.876322 4.929372 37 H 4.851007 3.502134 1.081503 2.232824 2.927310 38 H 6.206288 4.842243 2.692165 2.737526 2.164836 39 H 8.163889 6.878652 5.044246 4.650241 3.408112 40 H 6.963685 6.192519 5.909725 4.625493 3.407859 41 H 4.480959 3.772427 4.064617 2.666866 2.147073 42 H 2.689750 3.818243 5.970842 5.799351 6.987558 43 H 2.791530 3.424719 5.068356 5.286991 6.603218 26 27 28 29 30 26 C 0.000000 27 C 1.384520 0.000000 28 C 2.412529 1.403337 0.000000 29 C 2.789269 2.427994 1.403618 0.000000 30 C 2.416339 2.790430 2.413160 1.384166 0.000000 31 C 3.714679 2.449836 1.425124 2.452407 3.716538 32 H 12.407535 13.653760 13.874755 12.869614 11.543845 33 H 9.506983 10.859055 11.430105 10.741956 9.374217 34 H 9.146792 10.436466 10.823163 9.985775 8.632088 35 H 11.651576 12.719041 12.661897 11.511240 10.326824 36 H 6.259654 7.332411 7.325922 6.229079 4.929423 37 H 2.865074 4.196496 5.252781 5.291748 4.307709 38 H 1.085589 2.131468 3.390120 3.874795 3.406347 39 H 2.148418 1.084614 2.157240 3.409435 3.875020 40 H 3.874032 3.409265 2.157182 1.084790 2.148096 41 H 3.394454 3.874868 3.400932 2.148137 1.084542 42 H 8.175858 9.328098 9.460333 8.457263 7.172150 43 H 7.590879 8.848029 9.237163 8.448489 7.124114 31 32 33 34 35 31 C 0.000000 32 H 15.228087 0.000000 33 H 12.844429 4.161486 0.000000 34 H 12.211445 4.901020 3.575949 0.000000 35 H 13.894212 5.348302 6.993433 4.277234 0.000000 36 H 8.639763 6.707350 5.466580 4.527004 5.946787 37 H 6.578994 10.632683 7.211333 7.195804 10.488726 38 H 4.579296 12.406386 9.223872 9.048265 11.897361 39 H 2.669665 14.540409 11.573102 11.252504 13.693066 40 H 2.673059 13.213300 11.378746 10.503379 11.646835 41 H 4.597533 10.794194 8.950085 8.068376 9.446782 42 H 10.780619 4.598210 3.839685 4.489760 6.088923 43 H 10.610191 5.164227 2.776378 4.393252 7.145444 36 37 38 39 40 36 H 0.000000 37 H 5.547873 0.000000 38 H 6.610330 2.182240 0.000000 39 H 8.334868 4.638315 2.457213 0.000000 40 H 6.554727 6.319567 4.959526 4.302767 0.000000 41 H 4.116201 4.794120 4.298068 4.959476 2.483737 42 H 2.732067 6.931208 8.331879 10.252658 8.814091 43 H 3.406217 5.876495 7.526302 9.658351 9.003121 41 42 43 41 H 0.000000 42 H 6.453473 0.000000 43 H 6.636832 1.783363 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): 0.3458649 0.0570025 0.0542758 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 2809.9302973957 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.000452 0.000166 -0.000013 Rot= 1.000000 -0.000002 0.000001 0.000019 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= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3211 2797. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2140 392. Error on total polarization charges = 0.00557 SCF Done: E(RM06L) = -1754.60468741 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 -0.000023753 0.000004706 0.000002917 2 9 0.000004582 -0.000005560 -0.000002531 3 9 -0.000011070 0.000004056 -0.000006810 4 8 0.000006375 0.000008493 -0.000003620 5 1 0.000003735 0.000001697 -0.000003277 6 7 -0.000017552 0.000013672 -0.000008208 7 7 -0.000034664 -0.000024362 -0.000017310 8 7 0.000022143 -0.000018764 0.000015474 9 7 0.000002255 0.000002172 -0.000000898 10 7 -0.000005299 0.000002207 -0.000000093 11 6 0.000043695 0.000021447 -0.000022508 12 6 -0.000005187 0.000008471 0.000029718 13 6 -0.000002599 -0.000006127 0.000006577 14 6 0.000003147 0.000007534 0.000000132 15 6 -0.000001620 -0.000016814 0.000000090 16 6 0.000004538 0.000007234 0.000005364 17 6 -0.000001785 -0.000001790 0.000003443 18 6 0.000005398 -0.000006990 -0.000000437 19 6 -0.000000039 0.000005161 0.000000741 20 6 0.000000306 0.000002531 0.000003269 21 6 0.000002374 -0.000009354 -0.000006160 22 6 0.000006293 -0.000004061 0.000008280 23 6 0.000023785 0.000004502 -0.000010978 24 6 -0.000015118 0.000002450 0.000006048 25 6 -0.000004659 0.000005588 -0.000000457 26 6 0.000004336 0.000001163 -0.000006874 27 6 -0.000004378 0.000008456 0.000004484 28 6 -0.000001395 -0.000002782 -0.000006975 29 6 -0.000003564 0.000003896 0.000005135 30 6 -0.000003775 -0.000011004 -0.000005985 31 6 -0.000000769 0.000003933 0.000001161 32 1 0.000004000 0.000002267 -0.000007540 33 1 0.000001695 -0.000004100 0.000009764 34 1 -0.000001321 -0.000010095 0.000002272 35 1 -0.000003249 -0.000002776 -0.000002332 36 1 0.000001710 0.000004636 0.000002779 37 1 -0.000000292 -0.000002834 0.000003689 38 1 0.000003258 -0.000001879 -0.000000055 39 1 -0.000001334 0.000000291 0.000001778 40 1 -0.000004090 0.000003354 -0.000000863 41 1 -0.000001943 0.000004418 -0.000003280 42 1 0.000003746 -0.000002779 0.000003307 43 1 0.000002085 -0.000002260 0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043695 RMS 0.000009476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030889 RMS 0.000006982 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= -5.24D-08 DEPred=-8.06D-08 R= 6.50D-01 Trust test= 6.50D-01 RLast= 3.01D-03 DXMaxT set to 2.77D-01 ITU= 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00485 0.00604 0.01000 0.01114 0.01176 Eigenvalues --- 0.01327 0.01538 0.01564 0.01668 0.01744 Eigenvalues --- 0.01758 0.01800 0.01828 0.01999 0.02044 Eigenvalues --- 0.02047 0.02086 0.02112 0.02123 0.02132 Eigenvalues --- 0.02156 0.02171 0.02173 0.02188 0.02206 Eigenvalues --- 0.02213 0.02215 0.02262 0.02291 0.02314 Eigenvalues --- 0.02351 0.02449 0.02468 0.02480 0.03321 Eigenvalues --- 0.04054 0.05040 0.05491 0.07013 0.07135 Eigenvalues --- 0.07956 0.08228 0.09347 0.12590 0.14590 Eigenvalues --- 0.15725 0.15926 0.15986 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16010 0.16017 0.16058 Eigenvalues --- 0.16854 0.17377 0.20754 0.22052 0.22385 Eigenvalues --- 0.22895 0.22966 0.23452 0.23579 0.23665 Eigenvalues --- 0.23744 0.24016 0.24904 0.24940 0.24979 Eigenvalues --- 0.24997 0.25134 0.25182 0.25757 0.26088 Eigenvalues --- 0.26425 0.26859 0.28014 0.32928 0.33921 Eigenvalues --- 0.34259 0.34414 0.34839 0.34872 0.35041 Eigenvalues --- 0.35127 0.35149 0.35225 0.35301 0.35441 Eigenvalues --- 0.35603 0.35719 0.36217 0.37389 0.37489 Eigenvalues --- 0.40234 0.40730 0.41455 0.41741 0.42276 Eigenvalues --- 0.43770 0.43900 0.44274 0.45113 0.45257 Eigenvalues --- 0.46049 0.46488 0.46658 0.47222 0.48296 Eigenvalues --- 0.48778 0.49600 0.51013 0.51111 0.51453 Eigenvalues --- 0.52891 0.53234 0.53698 0.54992 0.55926 Eigenvalues --- 0.59083 0.68136 1.22397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-9.86384162D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19079 0.35038 -0.25129 -0.23807 -0.05287 RFO-DIIS coefs: 0.00786 -0.00679 Iteration 1 RMS(Cart)= 0.00040213 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38329 -0.00001 0.00009 -0.00010 -0.00001 3.38329 R2 3.20594 -0.00001 0.00007 -0.00008 -0.00001 3.20593 R3 2.54439 0.00000 -0.00007 0.00006 -0.00001 2.54437 R4 2.58082 -0.00001 -0.00002 0.00005 0.00003 2.58085 R5 1.82661 -0.00000 -0.00004 0.00001 -0.00002 1.82659 R6 2.68157 -0.00001 0.00016 -0.00013 0.00003 2.68160 R7 2.57167 0.00000 0.00001 -0.00001 0.00000 2.57167 R8 2.49515 0.00003 -0.00010 0.00011 0.00001 2.49516 R9 2.57324 0.00002 -0.00001 0.00003 0.00002 2.57326 R10 2.50332 0.00000 -0.00002 0.00002 -0.00000 2.50332 R11 2.55511 -0.00002 0.00006 -0.00007 -0.00001 2.55510 R12 2.72410 0.00001 -0.00006 0.00006 0.00000 2.72410 R13 2.53630 -0.00000 -0.00003 0.00003 0.00001 2.53630 R14 2.54283 -0.00000 0.00003 -0.00003 -0.00000 2.54283 R15 2.20824 0.00000 0.00000 0.00000 0.00000 2.20825 R16 2.04304 0.00001 -0.00006 0.00006 -0.00000 2.04303 R17 2.04159 0.00001 -0.00005 0.00004 -0.00001 2.04158 R18 2.92822 0.00000 -0.00008 0.00006 -0.00002 2.92820 R19 2.05742 -0.00000 -0.00003 0.00002 -0.00001 2.05740 R20 2.06653 0.00000 -0.00003 0.00003 -0.00001 2.06653 R21 2.95313 -0.00000 0.00001 -0.00004 -0.00003 2.95309 R22 2.78884 -0.00000 0.00005 -0.00005 0.00001 2.78884 R23 2.63809 -0.00001 -0.00001 0.00001 -0.00000 2.63809 R24 2.63559 0.00001 0.00008 -0.00006 0.00002 2.63561 R25 2.62427 -0.00000 0.00002 -0.00002 0.00000 2.62427 R26 2.04691 0.00001 -0.00003 0.00003 0.00000 2.04691 R27 2.64139 -0.00000 0.00005 -0.00005 0.00000 2.64139 R28 2.59561 0.00000 -0.00005 0.00007 0.00001 2.59562 R29 2.05629 0.00000 -0.00003 0.00003 -0.00000 2.05629 R30 2.58193 0.00000 -0.00006 0.00005 -0.00001 2.58192 R31 2.61161 0.00000 0.00002 -0.00003 -0.00001 2.61160 R32 2.05001 0.00000 -0.00005 0.00004 -0.00000 2.05001 R33 2.64264 0.00000 -0.00005 0.00005 0.00000 2.64265 R34 2.04374 0.00000 -0.00004 0.00004 -0.00001 2.04374 R35 2.76992 -0.00001 0.00002 -0.00002 -0.00000 2.76991 R36 2.65056 -0.00000 0.00001 -0.00001 -0.00000 2.65056 R37 2.65147 -0.00000 0.00003 -0.00003 -0.00000 2.65146 R38 2.61636 0.00001 -0.00002 0.00003 0.00001 2.61637 R39 2.05147 0.00000 -0.00004 0.00003 -0.00001 2.05146 R40 2.65192 -0.00000 0.00002 -0.00002 0.00000 2.65192 R41 2.04962 0.00000 -0.00003 0.00002 -0.00001 2.04961 R42 2.65245 -0.00000 0.00001 -0.00001 0.00001 2.65246 R43 2.69309 0.00000 -0.00003 0.00003 -0.00001 2.69309 R44 2.61569 0.00001 -0.00004 0.00004 -0.00000 2.61569 R45 2.04996 0.00000 -0.00003 0.00002 -0.00001 2.04995 R46 2.04949 0.00000 -0.00004 0.00003 -0.00000 2.04948 A1 1.54810 -0.00000 -0.00001 0.00001 -0.00000 1.54809 A2 1.88785 -0.00000 -0.00001 0.00001 -0.00001 1.88784 A3 1.78210 0.00002 -0.00012 0.00015 0.00003 1.78213 A4 1.77368 0.00003 -0.00018 0.00022 0.00004 1.77372 A5 1.91526 -0.00001 0.00008 -0.00010 -0.00003 1.91524 A6 2.10089 0.00002 -0.00013 0.00014 0.00001 2.10090 A7 2.25811 -0.00001 0.00005 -0.00004 0.00001 2.25812 A8 1.95554 -0.00000 0.00001 -0.00002 -0.00001 1.95553 A9 2.02348 -0.00003 0.00020 -0.00024 -0.00004 2.02343 A10 2.14604 0.00001 -0.00008 0.00010 0.00002 2.14607 A11 2.11362 0.00002 -0.00012 0.00014 0.00002 2.11364 A12 1.93009 -0.00000 0.00002 -0.00002 0.00000 1.93009 A13 2.21746 0.00001 -0.00006 0.00007 0.00001 2.21747 A14 2.13563 -0.00000 0.00004 -0.00004 -0.00001 2.13562 A15 1.94780 0.00000 -0.00007 0.00007 -0.00000 1.94779 A16 1.88028 0.00000 0.00005 -0.00004 0.00001 1.88029 A17 1.91369 -0.00000 0.00002 -0.00002 -0.00000 1.91369 A18 1.92513 0.00000 0.00005 -0.00002 0.00003 1.92516 A19 1.88395 -0.00000 -0.00003 0.00001 -0.00002 1.88393 A20 1.91305 -0.00000 -0.00002 0.00001 -0.00002 1.91303 A21 1.81952 -0.00001 -0.00008 0.00005 -0.00003 1.81949 A22 1.93840 -0.00001 -0.00003 -0.00001 -0.00004 1.93836 A23 1.95612 0.00001 -0.00005 -0.00000 -0.00006 1.95606 A24 1.89763 0.00002 0.00007 0.00004 0.00011 1.89774 A25 1.94173 0.00000 0.00011 -0.00006 0.00006 1.94179 A26 1.90854 -0.00001 -0.00002 -0.00002 -0.00003 1.90851 A27 2.09075 -0.00002 -0.00001 0.00000 -0.00001 2.09074 A28 2.11358 0.00003 0.00003 0.00002 0.00005 2.11362 A29 2.07198 -0.00000 -0.00003 -0.00000 -0.00003 2.07195 A30 2.08288 0.00000 0.00006 -0.00004 0.00002 2.08289 A31 2.12297 -0.00000 -0.00001 0.00003 0.00002 2.12299 A32 2.07535 -0.00000 -0.00006 0.00002 -0.00003 2.07532 A33 2.06999 -0.00000 0.00002 -0.00002 -0.00000 2.06999 A34 2.08745 0.00000 0.00003 -0.00002 0.00001 2.08746 A35 2.12478 0.00000 -0.00005 0.00004 -0.00001 2.12477 A36 2.04669 0.00000 -0.00003 0.00005 0.00002 2.04671 A37 2.07906 -0.00000 0.00000 -0.00003 -0.00003 2.07903 A38 2.15636 -0.00000 0.00003 -0.00002 0.00000 2.15636 A39 2.13544 -0.00000 0.00011 -0.00014 -0.00004 2.13540 A40 2.06650 0.00001 0.00005 -0.00006 -0.00001 2.06648 A41 2.11251 -0.00001 0.00001 -0.00004 -0.00003 2.11249 A42 2.10229 -0.00000 -0.00006 0.00010 0.00004 2.10234 A43 2.23412 0.00000 0.00007 -0.00007 0.00000 2.23412 A44 2.04402 0.00000 -0.00002 0.00002 -0.00001 2.04401 A45 2.00489 -0.00000 -0.00005 0.00006 0.00001 2.00489 A46 1.96516 0.00000 -0.00002 0.00003 0.00001 1.96517 A47 2.18488 -0.00000 0.00005 -0.00006 -0.00000 2.18487 A48 2.13180 0.00000 -0.00003 0.00003 0.00000 2.13180 A49 1.95040 0.00000 -0.00001 0.00001 0.00001 1.95041 A50 2.09956 -0.00000 0.00003 -0.00002 0.00001 2.09957 A51 2.23318 -0.00000 -0.00002 0.00001 -0.00002 2.23317 A52 2.00541 -0.00000 0.00002 -0.00002 -0.00000 2.00541 A53 2.09404 0.00000 0.00000 0.00001 0.00001 2.09405 A54 2.18372 0.00000 -0.00002 0.00001 -0.00001 2.18371 A55 2.12215 -0.00000 -0.00000 -0.00000 -0.00001 2.12215 A56 2.08569 0.00000 0.00002 -0.00002 -0.00000 2.08569 A57 2.07534 0.00000 -0.00001 0.00002 0.00001 2.07534 A58 2.10864 -0.00000 0.00001 -0.00001 -0.00000 2.10864 A59 2.10124 0.00000 -0.00001 0.00001 -0.00000 2.10124 A60 2.07329 0.00000 -0.00001 0.00001 0.00000 2.07330 A61 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A62 2.10239 -0.00000 -0.00000 0.00000 0.00000 2.10239 A63 2.08904 0.00000 0.00000 -0.00000 0.00000 2.08904 A64 2.09027 0.00000 -0.00001 0.00001 0.00000 2.09027 A65 2.09481 -0.00000 -0.00000 -0.00000 -0.00000 2.09481 A66 2.09811 -0.00000 0.00001 -0.00001 0.00000 2.09811 A67 2.09275 -0.00000 0.00001 -0.00001 -0.00000 2.09274 A68 2.08830 0.00000 -0.00000 0.00000 -0.00000 2.08830 A69 2.10214 0.00000 -0.00001 0.00001 0.00000 2.10214 A70 2.10762 0.00000 -0.00000 -0.00000 -0.00000 2.10762 A71 2.07301 0.00000 -0.00002 0.00002 -0.00000 2.07301 A72 2.10255 -0.00000 0.00002 -0.00002 0.00000 2.10256 A73 3.14035 -0.00000 0.00007 -0.00006 0.00001 3.14036 A74 3.14169 -0.00000 -0.00001 -0.00006 -0.00007 3.14162 D1 -0.01335 -0.00001 -0.00027 0.00003 -0.00024 -0.01359 D2 3.07331 -0.00001 -0.00021 0.00004 -0.00017 3.07315 D3 0.00445 0.00001 0.00022 0.00002 0.00024 0.00469 D4 3.13758 0.00000 0.00003 -0.00005 -0.00002 3.13756 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-0.00012 0.00004 -0.00008 1.90021 D42 -1.11395 -0.00001 -0.00001 -0.00014 -0.00015 -1.11411 D43 -2.25970 0.00000 0.00005 -0.00002 0.00003 -2.25967 D44 1.00923 -0.00000 0.00016 -0.00020 -0.00004 1.00919 D45 0.21413 -0.00000 -0.00017 -0.00021 -0.00037 0.21375 D46 -2.94766 -0.00000 -0.00009 -0.00023 -0.00032 -2.94797 D47 -1.81537 0.00001 -0.00011 -0.00023 -0.00034 -1.81571 D48 1.30604 0.00001 -0.00003 -0.00025 -0.00028 1.30575 D49 2.37146 -0.00001 -0.00025 -0.00023 -0.00048 2.37097 D50 -0.79032 -0.00001 -0.00018 -0.00025 -0.00043 -0.79075 D51 -3.03482 -0.00000 -0.00003 -0.00003 -0.00006 -3.03487 D52 0.03837 -0.00000 -0.00012 0.00005 -0.00008 0.03830 D53 -0.01754 0.00000 -0.00013 0.00015 0.00002 -0.01752 D54 3.05565 0.00000 -0.00022 0.00022 -0.00000 3.05565 D55 -0.00912 -0.00000 0.00013 -0.00007 0.00006 -0.00906 D56 3.06728 0.00000 0.00010 0.00001 0.00011 3.06739 D57 -3.02471 -0.00000 0.00024 -0.00025 -0.00001 -3.02472 D58 0.05169 -0.00000 0.00021 -0.00017 0.00004 0.05173 D59 -3.13597 -0.00000 0.00011 -0.00014 -0.00003 -3.13600 D60 -0.04160 -0.00000 -0.00005 -0.00001 -0.00005 -0.04166 D61 0.07215 -0.00000 0.00019 -0.00021 -0.00002 0.07213 D62 -3.11667 -0.00000 0.00004 -0.00007 -0.00004 -3.11671 D63 -3.12404 -0.00000 -0.00000 0.00001 0.00001 -3.12403 D64 0.06563 0.00000 0.00005 0.00005 0.00010 0.06573 D65 0.06524 -0.00000 0.00016 -0.00012 0.00003 0.06527 D66 -3.02828 0.00000 0.00021 -0.00008 0.00012 -3.02815 D67 -0.03052 0.00000 -0.00008 0.00011 0.00002 -0.03050 D68 3.06067 -0.00000 -0.00014 0.00007 -0.00007 3.06060 D69 3.04717 0.00000 -0.00013 0.00012 -0.00001 3.04716 D70 -0.02749 -0.00000 -0.00010 0.00004 -0.00006 -0.02755 D71 0.03846 -0.00001 0.00006 -0.00011 -0.00004 0.03841 D72 3.12015 -0.00000 0.00012 -0.00009 0.00004 3.12019 D73 -3.08333 -0.00001 -0.00002 -0.00008 -0.00010 -3.08343 D74 -0.00163 -0.00000 0.00004 -0.00006 -0.00002 -0.00165 D75 0.00526 -0.00001 -0.00015 -0.00006 -0.00021 0.00505 D76 3.13996 -0.00001 -0.00013 -0.00004 -0.00017 3.13979 D77 -3.12707 0.00000 0.00006 0.00002 0.00008 -3.12699 D78 0.00763 0.00000 0.00008 0.00004 0.00012 0.00775 D79 -3.11052 0.00001 0.00049 0.00025 0.00074 -3.10978 D80 0.02936 0.00001 0.00047 0.00025 0.00072 0.03008 D81 0.03830 0.00001 0.00046 0.00023 0.00070 0.03899 D82 -3.10501 0.00000 0.00044 0.00023 0.00067 -3.10433 D83 3.14124 0.00000 0.00001 -0.00000 0.00001 3.14124 D84 0.00327 0.00000 0.00005 0.00002 0.00007 0.00334 D85 0.00134 0.00000 0.00003 0.00000 0.00003 0.00137 D86 -3.13662 0.00000 0.00007 0.00002 0.00009 -3.13653 D87 -3.14115 0.00000 -0.00001 -0.00000 -0.00001 -3.14116 D88 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 D89 -0.00123 -0.00000 -0.00002 -0.00000 -0.00003 -0.00126 D90 3.14032 -0.00000 -0.00002 0.00000 -0.00002 3.14030 D91 -0.00059 -0.00000 -0.00001 -0.00000 -0.00001 -0.00061 D92 -3.14076 0.00000 0.00000 0.00001 0.00001 -3.14075 D93 3.13743 -0.00000 -0.00005 -0.00002 -0.00007 3.13736 D94 -0.00274 -0.00000 -0.00004 -0.00001 -0.00005 -0.00279 D95 -0.00029 0.00000 -0.00001 0.00000 -0.00001 -0.00030 D96 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D97 3.13989 -0.00000 -0.00003 -0.00000 -0.00003 3.13986 D98 -0.00069 -0.00000 -0.00002 -0.00000 -0.00002 -0.00071 D99 0.00041 0.00000 0.00001 -0.00001 0.00001 0.00041 D100 -3.14106 -0.00000 0.00001 -0.00001 0.00000 -3.14105 D101 3.14099 -0.00000 0.00000 -0.00001 -0.00000 3.14098 D102 -0.00048 -0.00000 -0.00000 -0.00001 -0.00001 -0.00049 D103 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 D104 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D105 -3.14136 0.00000 0.00001 0.00001 0.00002 -3.14135 D106 0.00028 0.00000 0.00001 0.00000 0.00001 0.00029 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001853 0.000006 NO RMS Displacement 0.000402 0.000004 NO Predicted change in Energy=-4.701972D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.204180 5.351462 7.782020 2 9 0 0.040550 7.358785 1.084095 3 9 0 2.840859 10.170687 4.825458 4 8 0 2.579079 5.935165 5.057579 5 1 0 1.627913 5.763312 5.064224 6 7 0 4.922503 6.182510 1.627493 7 7 0 4.781120 8.223292 2.626909 8 7 0 4.642850 7.224091 3.541641 9 7 0 1.785118 7.729846 8.792461 10 7 0 0.048375 9.112249 16.070187 11 6 0 4.949551 7.537675 1.506018 12 6 0 4.716817 6.024533 2.922153 13 6 0 4.292318 7.528629 4.906338 14 6 0 2.776191 7.336541 5.162323 15 6 0 1.979687 8.099925 4.055576 16 6 0 1.297579 7.381769 3.071784 17 6 0 0.700145 8.065690 2.021151 18 6 0 0.720486 9.461290 1.946125 19 6 0 1.425172 10.133363 2.914815 20 6 0 2.057519 9.487607 3.939460 21 6 0 2.387833 7.853613 6.488890 22 6 0 2.105656 7.132956 7.633859 23 6 0 1.824567 5.506089 9.428263 24 6 0 1.637790 6.842954 9.793649 25 6 0 1.298107 7.309233 11.141126 26 6 0 1.173509 6.418309 12.217256 27 6 0 0.852374 6.876348 13.483738 28 6 0 0.648583 8.247932 13.699564 29 6 0 0.772055 9.147614 12.629294 30 6 0 1.093359 8.678774 11.367205 31 6 0 0.318754 8.723580 15.001847 32 1 0 5.107039 8.040589 0.562031 33 1 0 4.618222 5.090723 3.456429 34 1 0 1.274571 6.298834 3.071998 35 1 0 0.149669 9.957918 1.164090 36 1 0 2.328092 8.930914 6.601512 37 1 0 1.745470 4.628074 10.054741 38 1 0 1.331360 5.354334 12.070511 39 1 0 0.758265 6.182340 14.311913 40 1 0 0.614623 10.207525 12.798302 41 1 0 1.191441 9.365862 10.533829 42 1 0 4.580453 8.560456 5.100363 43 1 0 4.835194 6.862608 5.582778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319347 0.000000 3 F 5.689600 5.454019 0.000000 4 O 2.811377 4.925383 4.249948 0.000000 5 H 2.808579 4.572383 4.577467 0.966589 0.000000 6 N 6.779242 5.050978 5.519581 4.161527 4.779244 7 N 6.439192 5.059709 3.520026 3.999083 4.683452 8 N 5.237811 5.219085 3.684805 2.866801 3.679943 9 N 2.617884 7.912023 4.775919 4.219075 4.218023 10 N 9.353327 15.088328 11.634525 11.737796 11.612129 11 C 7.190605 4.930347 4.732654 4.560785 5.180973 12 C 5.512230 5.198669 4.932787 3.022905 3.768028 13 C 4.167724 5.719784 3.015584 2.344608 3.200051 14 C 3.336248 4.910822 2.854828 1.419041 1.950184 15 C 4.635821 3.624809 2.371158 2.459566 2.569218 16 C 5.208684 2.351927 3.638015 2.770972 2.588115 17 C 6.543452 1.346423 4.108261 4.158055 3.927084 18 C 7.290384 2.371906 3.645516 5.056586 4.921484 19 C 6.867540 3.600972 2.378259 4.852607 4.874260 20 C 5.647519 4.093063 1.365728 3.760593 3.914081 21 C 2.822530 5.913240 2.888091 2.401180 2.641308 22 C 1.790358 6.871323 4.201839 2.880287 2.950795 23 C 1.696506 8.731572 6.631526 4.456038 4.376034 24 C 2.567488 8.869814 6.099516 4.913295 4.851101 25 C 3.992172 10.135472 7.103215 6.366985 6.279123 26 C 4.676726 11.230110 8.455712 7.312321 7.197317 27 C 6.054936 12.435553 9.474838 8.652601 8.528102 28 C 6.769546 12.661373 9.340922 9.152028 9.038890 29 C 6.321219 11.705837 8.137965 8.421165 8.331643 30 C 5.015823 10.420803 6.933543 7.038902 6.965145 31 C 8.188524 13.987276 10.583668 10.572266 10.451481 32 H 8.233240 5.138747 5.277281 5.570757 6.128626 33 H 4.960476 5.632686 5.553314 2.726695 3.461116 34 H 4.893464 2.568670 4.529804 2.403440 2.092988 35 H 8.320904 2.602653 4.548999 6.102772 5.915317 36 H 3.771132 6.176272 2.225833 3.379532 3.589876 37 H 2.428779 9.530794 7.698431 5.232115 5.119360 38 H 4.376411 11.242124 8.829872 7.146705 7.024476 39 H 6.739476 13.299411 10.499378 9.434997 9.297937 40 H 7.160386 12.069280 8.277905 9.057093 8.977402 41 H 4.971267 9.728843 5.996150 6.609427 6.563951 42 H 4.809948 6.179413 2.386337 3.301436 4.067286 43 H 3.747328 6.593402 3.936279 2.495203 3.429869 6 7 8 9 10 6 N 0.000000 7 N 2.276755 0.000000 8 N 2.197057 1.361710 0.000000 9 N 7.973343 6.872667 5.999461 0.000000 10 N 15.521981 14.279735 13.477344 7.608719 0.000000 11 C 1.360868 1.324702 2.082345 7.946245 15.447195 12 C 1.320382 2.219425 1.352101 6.779636 14.289826 13 C 3.599999 2.432546 1.441532 4.629091 12.047839 14 C 4.293421 3.351775 2.474605 3.783492 11.383128 15 C 4.269922 3.147115 2.850202 4.755302 12.210882 16 C 4.082190 3.611252 3.381785 5.751955 13.172454 17 C 4.640005 4.128697 4.308724 6.865901 14.103031 18 C 5.339370 4.299402 4.789120 7.141684 14.144352 19 C 5.431184 3.872163 4.382947 6.360280 13.266576 20 C 4.947423 3.277086 3.459148 5.168708 12.301710 21 C 5.731519 4.558441 3.763997 2.384329 9.942760 22 C 6.701822 5.780700 4.815798 1.342155 8.906269 23 C 8.420616 7.898279 6.748820 2.313201 7.763659 24 C 8.826756 7.946573 6.947176 1.345608 6.860821 25 C 10.242801 9.244392 8.303417 2.435226 5.395214 26 C 11.236264 10.404209 9.378268 3.717986 4.834078 27 C 12.554597 11.624115 10.645841 4.858658 3.512176 28 C 12.971787 11.818721 10.962929 5.063575 2.593674 29 C 12.126734 10.815483 10.063221 4.213983 3.516349 30 C 10.758981 9.497359 8.715185 2.829895 4.837140 31 C 14.370974 13.164426 12.340284 6.457106 1.168553 32 H 2.149819 2.098410 3.124134 8.880973 16.347520 33 H 2.151649 3.244631 2.135212 6.592775 14.005822 34 H 3.925243 4.024615 3.524482 5.918796 13.355589 35 H 6.103146 5.157432 5.771935 8.113632 14.930409 36 H 6.247044 4.723933 4.199304 2.556882 9.740934 37 H 9.139383 8.792807 7.586474 3.349017 7.692434 38 H 11.074241 10.455304 9.338286 4.073643 5.636079 39 H 13.350483 12.525501 11.496696 5.823535 3.489962 40 H 12.631134 11.169338 10.526787 4.853423 3.496498 41 H 10.167466 8.758461 8.086414 2.461983 5.658815 42 H 4.222849 2.504380 2.054112 4.704827 11.881971 43 H 4.014279 3.254465 2.081803 4.511888 11.745649 11 12 13 14 15 11 C 0.000000 12 C 2.085475 0.000000 13 C 3.463267 2.525766 0.000000 14 C 4.258229 3.241258 1.549538 0.000000 15 C 3.954297 3.617151 2.529513 1.562710 0.000000 16 C 3.976536 3.681803 3.515056 2.560994 1.396018 17 C 4.312959 4.594756 4.638583 3.835178 2.403598 18 C 4.666795 5.360465 5.025537 4.368571 2.808680 19 C 4.598212 5.264738 4.355608 3.833895 2.396600 20 C 4.252967 4.483265 3.125184 2.576620 1.394705 21 C 5.611705 4.635872 2.497428 1.475793 2.479571 22 C 6.767716 5.499722 3.518156 2.568960 3.708775 23 C 8.755275 7.138863 5.534281 4.738606 5.968067 24 C 8.951828 7.574145 5.603791 4.794660 5.884076 25 C 10.306335 8.993862 6.919972 6.158861 7.162037 26 C 11.412366 9.955352 8.025540 7.292724 8.372024 27 C 12.676356 11.278590 9.264474 8.553292 9.573831 28 C 12.949338 11.732290 9.545419 8.845442 9.736543 29 C 11.990439 10.933589 8.640451 7.940541 8.721506 30 C 10.649664 9.565216 7.300615 6.567654 7.387867 31 C 14.317404 13.135708 10.914963 10.236167 11.089117 32 H 1.081127 3.128407 4.449593 5.204923 4.689211 33 H 3.146659 1.080358 2.855142 3.368509 4.046744 34 H 4.182404 3.456407 3.739518 2.775095 2.169917 35 H 5.386405 6.278626 6.088301 5.454915 3.893815 36 H 5.897221 5.262199 2.949271 2.194102 2.700689 37 H 9.581888 7.851930 6.434726 5.686293 6.935315 38 H 11.378348 9.777675 8.051099 7.330740 8.496928 39 H 13.542333 12.059091 10.137399 9.440297 10.505307 40 H 12.386903 11.483193 9.109611 8.439378 9.096188 41 H 9.948217 9.029416 6.682777 5.956731 6.647683 42 H 3.755214 3.345759 1.088731 2.181093 2.840361 43 H 4.133856 2.792008 1.093558 2.154272 3.466586 16 17 18 19 20 16 C 0.000000 17 C 1.388706 0.000000 18 C 2.434040 1.397763 0.000000 19 C 2.759019 2.366342 1.373545 0.000000 20 C 2.401026 2.746675 2.400362 1.366294 0.000000 21 C 3.617720 4.780581 5.099155 4.347181 3.046085 22 C 4.639766 5.860712 6.300012 5.633371 4.381242 23 C 6.648362 7.917146 8.534929 7.999762 6.784815 24 C 6.752002 7.923761 8.323507 7.628260 6.437537 25 C 8.069668 9.170809 9.461133 8.698508 7.562143 26 C 9.196918 10.339173 10.721991 10.019998 8.872652 27 C 10.433717 11.525130 11.824375 11.074221 9.968164 28 C 10.682750 11.679949 11.816122 10.975826 9.938889 29 C 9.733466 10.663415 10.687897 9.786181 8.790973 30 C 8.398687 9.374392 9.460873 8.583054 7.533605 31 C 12.045122 13.002952 13.082717 12.219165 11.224235 32 H 4.609218 4.642238 4.814141 4.844733 4.774983 33 H 4.052593 5.124624 6.047745 5.993090 5.111078 34 H 1.083179 2.134484 3.402312 3.840702 3.396141 35 H 3.404929 2.148978 1.088141 2.173184 3.400553 36 H 3.990086 4.937462 4.953617 3.981567 2.733063 37 H 7.519649 8.800482 9.495274 9.021604 7.817231 38 H 9.224354 10.427824 10.942735 10.328343 9.150150 39 H 11.316801 12.434357 12.793188 12.080943 10.963605 40 H 10.151673 10.988255 10.878319 9.916945 9.004404 41 H 7.722046 8.625399 8.601137 7.661139 6.652113 42 H 4.035059 4.978266 5.065576 4.148065 2.927883 43 H 4.369135 5.588490 6.075295 5.426243 4.160120 21 22 23 24 25 21 C 0.000000 22 C 1.382000 0.000000 23 C 3.803690 2.438359 0.000000 24 C 3.536302 2.228832 1.398428 0.000000 25 C 4.809070 3.603350 2.542123 1.465775 0.000000 26 C 6.029001 4.731505 3.005745 2.503947 1.402614 27 C 7.227765 5.988126 4.389721 3.772897 2.423613 28 C 7.427941 6.337113 5.210053 4.267162 2.801543 29 C 6.479949 5.549027 4.961359 3.755241 2.423018 30 C 5.114149 4.165593 3.789471 2.478451 1.403095 31 C 8.803884 7.746635 6.609430 5.692271 4.226663 32 H 6.523549 7.735816 9.788176 9.934424 11.267657 33 H 4.669477 5.285322 6.606046 7.218978 8.660227 34 H 3.915589 4.711373 6.429078 6.753412 8.132176 35 H 6.147436 7.325586 9.535231 9.294449 10.386322 36 H 1.084819 2.085155 4.469171 3.876317 4.929383 37 H 4.850982 3.502119 1.081499 2.232813 2.927282 38 H 6.206209 4.842201 2.692166 2.737515 2.164831 39 H 8.163844 6.878629 5.044240 4.650235 3.408109 40 H 6.963753 6.192545 5.909706 4.625489 3.407855 41 H 4.481047 3.772463 4.064600 2.666863 2.147070 42 H 2.689836 3.818505 5.971163 5.799656 6.987859 43 H 2.791542 3.424967 5.068706 5.287269 6.603461 26 27 28 29 30 26 C 0.000000 27 C 1.384523 0.000000 28 C 2.412531 1.403337 0.000000 29 C 2.789273 2.427999 1.403621 0.000000 30 C 2.416342 2.790435 2.413162 1.384165 0.000000 31 C 3.714678 2.449831 1.425121 2.452407 3.716537 32 H 12.407607 13.653869 13.874999 12.869981 11.544206 33 H 9.506872 10.858959 11.430128 10.742104 9.374388 34 H 9.146596 10.436288 10.822939 9.985487 8.631767 35 H 11.651161 12.718632 12.661401 11.510640 10.326196 36 H 6.259619 7.332396 7.325951 6.229154 4.929501 37 H 2.865057 4.196472 5.252739 5.291701 4.307665 38 H 1.085585 2.131470 3.390120 3.874795 3.406345 39 H 2.148418 1.084609 2.157237 3.409436 3.875020 40 H 3.874032 3.409265 2.157181 1.084785 2.148093 41 H 3.394454 3.874870 3.400933 2.148136 1.084540 42 H 8.175954 9.328225 9.460631 8.457745 7.172666 43 H 7.590892 8.848063 9.237373 8.448890 7.124562 31 32 33 34 35 31 C 0.000000 32 H 15.228343 0.000000 33 H 12.844445 4.161513 0.000000 34 H 12.211236 4.901169 3.575936 0.000000 35 H 13.893729 5.349219 6.993738 4.277197 0.000000 36 H 8.639796 6.707499 5.466563 4.527164 5.946917 37 H 6.578947 10.632824 7.211412 7.195268 10.487969 38 H 4.579293 12.406322 9.223630 9.048123 11.897033 39 H 2.669659 14.540433 11.572918 11.252370 13.692722 40 H 2.673059 13.213770 11.378974 10.503065 11.646174 41 H 4.597532 10.794674 8.950376 8.067991 9.446048 42 H 10.780913 4.598261 3.839661 4.489772 6.089252 43 H 10.610387 5.164246 2.776331 4.393164 7.145620 36 37 38 39 40 36 H 0.000000 37 H 5.547853 0.000000 38 H 6.610246 2.182262 0.000000 39 H 8.334825 4.638300 2.457217 0.000000 40 H 6.554839 6.319510 4.959522 4.302763 0.000000 41 H 4.116342 4.794070 4.298061 4.959474 2.483738 42 H 2.731998 6.931567 8.331794 10.252669 8.814698 43 H 3.406064 5.876903 7.526116 9.658257 9.003637 41 42 43 41 H 0.000000 42 H 6.454195 0.000000 43 H 6.637478 1.783341 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): 0.3458472 0.0570033 0.0542767 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 2809.9226570876 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.000709 0.000313 -0.000136 Rot= 1.000000 -0.000005 0.000001 0.000022 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= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2066 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2663 2455. Error on total polarization charges = 0.00557 SCF Done: E(RM06L) = -1754.60468746 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 -0.000002070 0.000005546 0.000009624 2 9 0.000001160 -0.000007365 -0.000005133 3 9 -0.000010839 -0.000006490 -0.000011618 4 8 0.000017833 0.000014631 -0.000008848 5 1 -0.000009289 -0.000001373 -0.000000788 6 7 0.000007430 0.000004788 -0.000004047 7 7 0.000004963 -0.000008497 -0.000002651 8 7 0.000007591 -0.000008648 -0.000004953 9 7 0.000005372 0.000002129 -0.000000368 10 7 -0.000002294 0.000001314 -0.000001580 11 6 -0.000004624 0.000008785 -0.000004856 12 6 -0.000002385 0.000008259 0.000018788 13 6 -0.000011303 -0.000002477 0.000001431 14 6 -0.000004394 -0.000010679 0.000010190 15 6 -0.000002190 0.000000674 -0.000008105 16 6 0.000003298 0.000002925 -0.000000578 17 6 0.000004187 0.000004174 0.000009924 18 6 0.000003136 -0.000009163 0.000002329 19 6 -0.000003824 -0.000000372 -0.000007665 20 6 0.000010705 0.000000935 0.000019629 21 6 0.000004957 -0.000007676 -0.000009400 22 6 -0.000005480 -0.000004480 0.000004899 23 6 0.000002604 0.000004602 -0.000013918 24 6 -0.000002077 0.000002260 0.000008308 25 6 -0.000002673 0.000006266 0.000000005 26 6 0.000002136 0.000005251 -0.000004021 27 6 -0.000002829 0.000010249 -0.000000978 28 6 0.000001365 -0.000002899 -0.000009205 29 6 -0.000003376 -0.000000438 0.000005754 30 6 -0.000004373 -0.000012234 -0.000004358 31 6 -0.000006640 0.000005879 0.000004002 32 1 0.000003505 0.000002111 -0.000006796 33 1 0.000000728 -0.000006891 0.000009023 34 1 -0.000000274 -0.000009675 0.000000878 35 1 -0.000002242 -0.000000318 -0.000004484 36 1 0.000000825 0.000007379 0.000002433 37 1 -0.000001428 -0.000005284 0.000005279 38 1 0.000003282 -0.000005335 -0.000000919 39 1 -0.000001491 -0.000001752 0.000004263 40 1 -0.000004366 0.000006430 -0.000000333 41 1 -0.000001606 0.000005836 -0.000004532 42 1 0.000002699 0.000005710 0.000002937 43 1 0.000004290 -0.000004086 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019629 RMS 0.000006406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015714 RMS 0.000004009 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= -5.04D-08 DEPred=-4.70D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.15D-03 DXMaxT set to 2.77D-01 ITU= 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00295 0.00591 0.01008 0.01116 0.01182 Eigenvalues --- 0.01345 0.01534 0.01565 0.01669 0.01749 Eigenvalues --- 0.01760 0.01800 0.01829 0.01999 0.02044 Eigenvalues --- 0.02047 0.02082 0.02118 0.02123 0.02132 Eigenvalues --- 0.02164 0.02171 0.02173 0.02188 0.02207 Eigenvalues --- 0.02213 0.02232 0.02267 0.02294 0.02319 Eigenvalues --- 0.02349 0.02449 0.02470 0.02480 0.03397 Eigenvalues --- 0.04958 0.05446 0.05509 0.07036 0.07181 Eigenvalues --- 0.08051 0.08290 0.09347 0.12660 0.14640 Eigenvalues --- 0.15748 0.15918 0.15996 0.16000 0.16000 Eigenvalues --- 0.16002 0.16002 0.16011 0.16028 0.16055 Eigenvalues --- 0.16881 0.17466 0.20676 0.22047 0.22409 Eigenvalues --- 0.22649 0.22959 0.23479 0.23623 0.23669 Eigenvalues --- 0.23840 0.24109 0.24888 0.24923 0.24979 Eigenvalues --- 0.24998 0.25137 0.25270 0.25773 0.26113 Eigenvalues --- 0.26430 0.26808 0.27987 0.33044 0.34100 Eigenvalues --- 0.34308 0.34562 0.34842 0.34986 0.35049 Eigenvalues --- 0.35139 0.35169 0.35281 0.35425 0.35446 Eigenvalues --- 0.35610 0.36108 0.36214 0.37471 0.37526 Eigenvalues --- 0.40156 0.41282 0.41478 0.42033 0.42282 Eigenvalues --- 0.43818 0.44029 0.44358 0.45153 0.45370 Eigenvalues --- 0.46040 0.46474 0.46677 0.47201 0.48571 Eigenvalues --- 0.49054 0.49652 0.50914 0.51131 0.51622 Eigenvalues --- 0.53088 0.53689 0.54523 0.55571 0.56753 Eigenvalues --- 0.59006 0.66710 1.22432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.92594378D-08. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 1.94001 -0.54406 -0.27232 -0.05212 -0.07151 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066701 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38329 -0.00000 0.00002 -0.00003 -0.00001 3.38328 R2 3.20593 -0.00001 -0.00001 -0.00002 -0.00003 3.20590 R3 2.54437 0.00001 -0.00004 0.00002 -0.00001 2.54436 R4 2.58085 -0.00002 0.00003 -0.00002 0.00001 2.58086 R5 1.82659 0.00001 -0.00008 0.00006 -0.00002 1.82657 R6 2.68160 -0.00001 0.00011 -0.00008 0.00003 2.68163 R7 2.57167 0.00000 0.00001 0.00000 0.00001 2.57168 R8 2.49516 0.00002 -0.00001 0.00003 0.00002 2.49518 R9 2.57326 0.00001 0.00001 0.00000 0.00001 2.57327 R10 2.50332 -0.00000 -0.00000 0.00000 -0.00000 2.50332 R11 2.55510 -0.00001 0.00000 -0.00003 -0.00002 2.55508 R12 2.72410 0.00000 -0.00001 0.00001 0.00000 2.72410 R13 2.53630 -0.00000 0.00000 0.00001 0.00001 2.53631 R14 2.54283 0.00000 0.00001 -0.00001 -0.00000 2.54283 R15 2.20825 -0.00000 0.00001 -0.00000 0.00000 2.20825 R16 2.04303 0.00001 -0.00004 0.00004 0.00000 2.04304 R17 2.04158 0.00001 -0.00004 0.00005 0.00001 2.04159 R18 2.92820 -0.00000 -0.00006 0.00001 -0.00005 2.92815 R19 2.05740 0.00001 -0.00004 0.00004 -0.00000 2.05740 R20 2.06653 0.00000 -0.00004 0.00003 -0.00001 2.06652 R21 2.95309 -0.00000 -0.00003 -0.00001 -0.00004 2.95305 R22 2.78884 -0.00000 0.00000 0.00001 0.00001 2.78886 R23 2.63809 -0.00000 0.00001 -0.00001 -0.00000 2.63809 R24 2.63561 -0.00000 0.00004 -0.00002 0.00002 2.63563 R25 2.62427 -0.00000 0.00002 -0.00002 -0.00000 2.62427 R26 2.04691 0.00001 -0.00003 0.00004 0.00001 2.04692 R27 2.64139 -0.00000 0.00002 -0.00002 0.00000 2.64139 R28 2.59562 -0.00000 0.00001 -0.00000 0.00001 2.59563 R29 2.05629 0.00000 -0.00003 0.00003 0.00000 2.05629 R30 2.58192 0.00001 -0.00002 0.00002 -0.00000 2.58192 R31 2.61160 0.00000 -0.00000 0.00001 0.00000 2.61160 R32 2.05001 0.00001 -0.00003 0.00003 0.00001 2.05002 R33 2.64265 0.00000 -0.00001 0.00001 0.00000 2.64265 R34 2.04374 0.00001 -0.00004 0.00004 0.00000 2.04374 R35 2.76991 -0.00001 0.00000 -0.00002 -0.00001 2.76990 R36 2.65056 -0.00000 0.00001 -0.00001 -0.00000 2.65055 R37 2.65146 -0.00000 0.00001 -0.00001 -0.00000 2.65146 R38 2.61637 0.00000 0.00001 0.00000 0.00001 2.61638 R39 2.05146 0.00001 -0.00004 0.00004 0.00000 2.05146 R40 2.65192 -0.00000 0.00001 -0.00001 -0.00000 2.65192 R41 2.04961 0.00001 -0.00004 0.00004 -0.00000 2.04961 R42 2.65246 -0.00000 0.00002 -0.00001 0.00000 2.65246 R43 2.69309 0.00001 -0.00002 0.00002 0.00000 2.69309 R44 2.61569 0.00001 -0.00001 0.00002 0.00000 2.61570 R45 2.04995 0.00001 -0.00004 0.00003 -0.00000 2.04995 R46 2.04948 0.00001 -0.00003 0.00003 0.00000 2.04949 A1 1.54809 0.00000 -0.00000 0.00001 0.00000 1.54809 A2 1.88784 -0.00000 0.00001 -0.00003 -0.00001 1.88783 A3 1.78213 0.00001 -0.00003 0.00005 0.00002 1.78215 A4 1.77372 0.00001 -0.00002 0.00004 0.00002 1.77373 A5 1.91524 0.00000 -0.00000 0.00001 0.00000 1.91524 A6 2.10090 0.00001 -0.00003 0.00004 0.00001 2.10091 A7 2.25812 -0.00001 0.00004 -0.00005 -0.00001 2.25812 A8 1.95553 -0.00000 -0.00001 0.00000 -0.00000 1.95553 A9 2.02343 -0.00001 0.00003 -0.00006 -0.00003 2.02341 A10 2.14607 0.00000 -0.00001 0.00002 0.00001 2.14608 A11 2.11364 0.00001 -0.00002 0.00004 0.00001 2.11366 A12 1.93009 -0.00000 0.00002 -0.00003 -0.00001 1.93008 A13 2.21747 0.00001 -0.00001 0.00003 0.00002 2.21749 A14 2.13562 -0.00000 -0.00001 0.00000 -0.00001 2.13561 A15 1.94779 0.00000 -0.00003 0.00001 -0.00001 1.94778 A16 1.88029 0.00000 -0.00000 0.00003 0.00003 1.88032 A17 1.91369 -0.00000 0.00005 -0.00008 -0.00003 1.91366 A18 1.92516 0.00000 0.00003 0.00001 0.00004 1.92520 A19 1.88393 0.00000 -0.00001 0.00000 -0.00001 1.88392 A20 1.91303 0.00000 -0.00004 0.00002 -0.00002 1.91301 A21 1.81949 -0.00000 0.00000 -0.00003 -0.00003 1.81946 A22 1.93836 -0.00001 0.00002 -0.00008 -0.00006 1.93830 A23 1.95606 0.00001 -0.00009 0.00012 0.00003 1.95609 A24 1.89774 0.00001 0.00010 -0.00001 0.00008 1.89782 A25 1.94179 -0.00000 0.00006 -0.00003 0.00004 1.94183 A26 1.90851 -0.00000 -0.00007 0.00002 -0.00005 1.90845 A27 2.09074 -0.00001 0.00005 -0.00005 0.00000 2.09075 A28 2.11362 0.00000 0.00001 0.00002 0.00003 2.11365 A29 2.07195 0.00000 -0.00006 0.00003 -0.00003 2.07192 A30 2.08289 -0.00000 0.00004 -0.00003 0.00001 2.08290 A31 2.12299 0.00000 0.00002 0.00001 0.00004 2.12302 A32 2.07532 0.00000 -0.00007 0.00002 -0.00005 2.07527 A33 2.06999 -0.00000 -0.00000 -0.00001 -0.00001 2.06998 A34 2.08746 0.00000 0.00003 -0.00001 0.00002 2.08748 A35 2.12477 0.00000 -0.00003 0.00003 -0.00001 2.12476 A36 2.04671 0.00000 0.00002 0.00001 0.00002 2.04673 A37 2.07903 0.00000 -0.00004 0.00002 -0.00003 2.07901 A38 2.15636 -0.00000 0.00002 -0.00002 0.00000 2.15636 A39 2.13540 -0.00000 -0.00002 -0.00002 -0.00004 2.13536 A40 2.06648 0.00000 -0.00004 0.00001 -0.00002 2.06646 A41 2.11249 -0.00000 -0.00001 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A60 2.07330 0.00000 -0.00000 0.00001 0.00001 2.07331 A61 2.09175 0.00000 -0.00001 0.00001 -0.00000 2.09175 A62 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A63 2.08904 0.00000 0.00001 -0.00000 0.00000 2.08905 A64 2.09027 0.00000 0.00001 0.00000 0.00001 2.09028 A65 2.09481 0.00000 -0.00001 0.00000 -0.00001 2.09480 A66 2.09811 -0.00000 -0.00000 -0.00000 -0.00000 2.09810 A67 2.09274 -0.00000 -0.00000 -0.00000 -0.00001 2.09273 A68 2.08830 0.00000 0.00000 -0.00000 0.00000 2.08830 A69 2.10214 0.00000 -0.00000 0.00001 0.00001 2.10215 A70 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A71 2.07301 0.00000 -0.00000 0.00001 0.00001 2.07302 A72 2.10256 -0.00000 0.00000 -0.00001 -0.00000 2.10255 A73 3.14036 -0.00000 -0.00014 0.00013 -0.00001 3.14034 A74 3.14162 0.00000 -0.00005 0.00016 0.00011 3.14172 D1 -0.01359 -0.00000 -0.00014 0.00008 -0.00006 -0.01365 D2 3.07315 -0.00000 -0.00006 -0.00005 -0.00011 3.07304 D3 0.00469 0.00000 0.00013 -0.00007 0.00006 0.00475 D4 3.13756 -0.00000 -0.00010 -0.00005 -0.00015 3.13741 D5 -2.98228 -0.00000 0.00086 -0.00011 0.00075 -2.98153 D6 -0.94153 0.00000 0.00098 -0.00018 0.00080 -0.94073 D7 1.19885 0.00000 0.00083 -0.00012 0.00071 1.19956 D8 0.00406 0.00000 -0.00015 0.00025 0.00009 0.00415 D9 3.13585 -0.00000 0.00004 -0.00005 -0.00001 3.13584 D10 -0.01333 -0.00000 0.00006 -0.00012 -0.00006 -0.01339 D11 3.13164 -0.00000 0.00011 -0.00013 -0.00002 3.13161 D12 -0.01452 0.00000 -0.00012 0.00016 0.00004 -0.01448 D13 -3.02590 0.00000 -0.00017 0.00017 0.00001 -3.02589 D14 0.00650 -0.00000 0.00017 -0.00026 -0.00009 0.00641 D15 -3.12549 0.00000 -0.00002 0.00003 0.00001 -3.12548 D16 0.01856 0.00000 0.00003 -0.00002 0.00001 0.01857 D17 -3.12622 -0.00000 -0.00001 -0.00001 -0.00002 -3.12625 D18 3.01470 0.00000 0.00008 -0.00003 0.00005 3.01475 D19 -0.13008 -0.00000 0.00004 -0.00002 0.00002 -0.13006 D20 1.71485 0.00000 -0.00024 0.00011 -0.00013 1.71472 D21 -0.40095 -0.00000 -0.00026 0.00007 -0.00019 -0.40114 D22 -2.48185 -0.00000 -0.00024 0.00007 -0.00017 -2.48202 D23 -1.26795 0.00000 -0.00029 0.00011 -0.00018 -1.26813 D24 2.89943 -0.00000 -0.00031 0.00007 -0.00024 2.89920 D25 0.81854 0.00000 -0.00029 0.00007 -0.00022 0.81832 D26 0.01892 0.00000 0.00012 -0.00007 0.00005 0.01897 D27 -3.06972 0.00000 0.00004 0.00005 0.00009 -3.06964 D28 -0.01568 0.00000 -0.00002 0.00002 -0.00000 -0.01568 D29 3.13239 0.00000 -0.00002 0.00006 0.00004 3.13243 D30 1.18951 -0.00001 0.00017 -0.00013 0.00004 1.18955 D31 -0.87922 -0.00000 0.00011 -0.00002 0.00009 -0.87913 D32 -2.98208 0.00000 0.00010 -0.00002 0.00008 -2.98200 D33 -3.00416 -0.00000 0.00017 -0.00008 0.00010 -3.00407 D34 1.21030 0.00000 0.00011 0.00004 0.00014 1.21044 D35 -0.89256 0.00000 0.00010 0.00004 0.00013 -0.89243 D36 -0.91449 -0.00000 0.00013 -0.00004 0.00009 -0.91440 D37 -2.98321 0.00000 0.00007 0.00007 0.00014 -2.98307 D38 1.19711 0.00000 0.00006 0.00007 0.00013 1.19724 D39 -0.09204 0.00000 -0.00001 -0.00004 -0.00005 -0.09208 D40 -3.10636 0.00000 0.00001 -0.00009 -0.00008 -3.10644 D41 1.90021 -0.00000 0.00006 -0.00013 -0.00007 1.90015 D42 -1.11411 -0.00000 0.00007 -0.00018 -0.00010 -1.11421 D43 -2.25967 -0.00000 0.00015 -0.00015 -0.00000 -2.25967 D44 1.00919 -0.00000 0.00016 -0.00020 -0.00004 1.00916 D45 0.21375 -0.00000 -0.00049 0.00008 -0.00042 0.21334 D46 -2.94797 -0.00000 -0.00041 0.00002 -0.00039 -2.94837 D47 -1.81571 0.00000 -0.00048 0.00006 -0.00042 -1.81613 D48 1.30575 0.00000 -0.00039 -0.00001 -0.00040 1.30536 D49 2.37097 -0.00000 -0.00059 0.00008 -0.00052 2.37046 D50 -0.79075 -0.00000 -0.00051 0.00001 -0.00049 -0.79124 D51 -3.03487 -0.00000 -0.00008 0.00002 -0.00006 -3.03493 D52 0.03830 -0.00000 -0.00008 0.00002 -0.00007 0.03823 D53 -0.01752 0.00000 -0.00009 0.00007 -0.00002 -0.01754 D54 3.05565 0.00000 -0.00009 0.00007 -0.00003 3.05562 D55 -0.00906 -0.00000 0.00013 0.00000 0.00013 -0.00893 D56 3.06739 -0.00000 0.00017 -0.00007 0.00011 3.06749 D57 -3.02472 -0.00000 0.00013 -0.00004 0.00009 -3.02463 D58 0.05173 -0.00000 0.00018 -0.00011 0.00007 0.05180 D59 -3.13600 -0.00000 0.00003 -0.00008 -0.00005 -3.13605 D60 -0.04166 -0.00000 -0.00007 0.00002 -0.00005 -0.04171 D61 0.07213 -0.00000 0.00002 -0.00007 -0.00005 0.07209 D62 -3.11671 -0.00000 -0.00007 0.00003 -0.00004 -3.11675 D63 -3.12403 0.00000 0.00004 0.00003 0.00007 -3.12396 D64 0.06573 0.00000 0.00014 -0.00001 0.00013 0.06586 D65 0.06527 -0.00000 0.00013 -0.00007 0.00007 0.06534 D66 -3.02815 -0.00000 0.00024 -0.00011 0.00013 -3.02802 D67 -0.03050 0.00000 -0.00005 0.00003 -0.00002 -0.03052 D68 3.06060 0.00000 -0.00016 0.00007 -0.00009 3.06052 D69 3.04716 0.00000 -0.00007 -0.00001 -0.00008 3.04709 D70 -0.02755 0.00000 -0.00011 0.00006 -0.00005 -0.02760 D71 0.03841 0.00000 0.00001 0.00004 0.00005 0.03846 D72 3.12019 -0.00000 0.00011 -0.00011 0.00000 3.12019 D73 -3.08343 0.00000 -0.00007 0.00010 0.00002 -3.08340 D74 -0.00165 -0.00000 0.00002 -0.00005 -0.00002 -0.00167 D75 0.00505 -0.00000 -0.00009 0.00004 -0.00005 0.00500 D76 3.13979 -0.00000 -0.00010 0.00001 -0.00009 3.13970 D77 -3.12699 0.00000 0.00016 0.00002 0.00018 -3.12681 D78 0.00775 0.00000 0.00015 -0.00001 0.00014 0.00789 D79 -3.10978 0.00001 0.00106 0.00022 0.00128 -3.10850 D80 0.03008 0.00001 0.00103 0.00023 0.00125 0.03134 D81 0.03899 0.00001 0.00107 0.00025 0.00132 0.04031 D82 -3.10433 0.00001 0.00104 0.00026 0.00130 -3.10303 D83 3.14124 0.00000 0.00001 0.00001 0.00002 3.14126 D84 0.00334 0.00000 0.00010 0.00003 0.00014 0.00348 D85 0.00137 0.00000 0.00004 -0.00000 0.00004 0.00141 D86 -3.13653 0.00000 0.00014 0.00002 0.00016 -3.13637 D87 -3.14116 -0.00000 -0.00001 -0.00001 -0.00002 -3.14118 D88 0.00039 -0.00000 0.00000 -0.00002 -0.00001 0.00038 D89 -0.00126 -0.00000 -0.00004 0.00000 -0.00004 -0.00130 D90 3.14030 -0.00000 -0.00003 -0.00000 -0.00003 3.14027 D91 -0.00061 -0.00000 -0.00001 0.00000 -0.00001 -0.00062 D92 -3.14075 0.00000 0.00002 0.00001 0.00003 -3.14072 D93 3.13736 -0.00000 -0.00011 -0.00002 -0.00013 3.13723 D94 -0.00279 -0.00000 -0.00008 -0.00001 -0.00009 -0.00288 D95 -0.00030 -0.00000 -0.00002 -0.00000 -0.00002 -0.00032 D96 -3.14087 -0.00000 0.00000 -0.00001 -0.00000 -3.14087 D97 3.13986 -0.00000 -0.00004 -0.00001 -0.00005 3.13980 D98 -0.00071 -0.00000 -0.00003 -0.00001 -0.00004 -0.00075 D99 0.00041 0.00000 0.00001 0.00000 0.00002 0.00043 D100 -3.14105 -0.00000 0.00001 -0.00000 0.00000 -3.14105 D101 3.14098 0.00000 -0.00000 0.00001 0.00000 3.14098 D102 -0.00049 -0.00000 -0.00001 0.00000 -0.00001 -0.00050 D103 0.00037 0.00000 0.00002 -0.00000 0.00001 0.00039 D104 -3.14118 0.00000 0.00000 0.00000 0.00001 -3.14118 D105 -3.14135 0.00000 0.00003 0.00000 0.00003 -3.14132 D106 0.00029 0.00000 0.00001 0.00001 0.00002 0.00030 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003491 0.000006 NO RMS Displacement 0.000667 0.000004 NO Predicted change in Energy=-2.427286D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.203274 5.351293 7.781913 2 9 0 0.040418 7.359092 1.084487 3 9 0 2.841346 10.170599 4.825644 4 8 0 2.579256 5.935070 5.057473 5 1 0 1.628062 5.763398 5.063502 6 7 0 4.922436 6.182503 1.627201 7 7 0 4.781177 8.223184 2.626805 8 7 0 4.642992 7.223898 3.541468 9 7 0 1.785327 7.729825 8.792460 10 7 0 0.048478 9.112429 16.070139 11 6 0 4.949423 7.537684 1.505817 12 6 0 4.716874 6.024402 2.921874 13 6 0 4.292656 7.528309 4.906244 14 6 0 2.776549 7.336425 5.162345 15 6 0 1.979956 8.099927 4.055774 16 6 0 1.297694 7.381885 3.072007 17 6 0 0.700100 8.065914 2.021536 18 6 0 0.720387 9.461526 1.946689 19 6 0 1.425239 10.133521 2.915321 20 6 0 2.057777 9.487628 3.939758 21 6 0 2.388328 7.853460 6.488974 22 6 0 2.105658 7.132840 7.633847 23 6 0 1.823715 5.506017 9.428144 24 6 0 1.637533 6.842949 9.793594 25 6 0 1.297938 7.309286 11.141067 26 6 0 1.174360 6.418498 12.217423 27 6 0 0.853270 6.876576 13.483909 28 6 0 0.648514 8.248054 13.699492 29 6 0 0.770997 9.147603 12.628994 30 6 0 1.092266 8.678725 11.366909 31 6 0 0.318725 8.723736 15.001774 32 1 0 5.106810 8.040682 0.561856 33 1 0 4.618343 5.090549 3.456093 34 1 0 1.274665 6.298945 3.072068 35 1 0 0.149345 9.958219 1.164859 36 1 0 2.329115 8.930780 6.601731 37 1 0 1.744022 4.628007 10.054555 38 1 0 1.333087 5.354625 12.070875 39 1 0 0.759973 6.182683 14.312271 40 1 0 0.612822 10.207431 12.797823 41 1 0 1.189594 9.365708 10.533356 42 1 0 4.581021 8.560042 5.100425 43 1 0 4.835481 6.862069 5.582504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318792 0.000000 3 F 5.689671 5.453991 0.000000 4 O 2.811535 4.925257 4.249958 0.000000 5 H 2.808995 4.571588 4.577341 0.966581 0.000000 6 N 6.779766 5.051039 5.519591 4.161548 4.778778 7 N 6.439602 5.059663 3.519981 3.999009 4.682967 8 N 5.238344 5.219072 3.684845 2.866768 3.679600 9 N 2.617880 7.911700 4.775791 4.219194 4.218613 10 N 9.353287 15.087876 11.634367 11.737941 11.612800 11 C 7.191037 4.930288 4.732598 4.560737 5.180410 12 C 5.512824 5.198714 4.932838 3.022941 3.767686 13 C 4.168259 5.719789 3.015708 2.344572 3.199953 14 C 3.336395 4.910789 2.854839 1.419056 1.950181 15 C 4.635619 3.624802 2.371154 2.459506 2.568796 16 C 5.208319 2.351914 3.637998 2.770876 2.587411 17 C 6.542984 1.346416 4.108242 4.157961 3.926353 18 C 7.289911 2.371914 3.645495 5.056507 4.920828 19 C 6.867223 3.600991 2.378249 4.852583 4.873786 20 C 5.647352 4.093040 1.365732 3.760571 3.913737 21 C 2.822547 5.913168 2.888083 2.401222 2.641653 22 C 1.790352 6.870991 4.201811 2.880391 2.951294 23 C 1.696491 8.731016 6.631508 4.456197 4.376599 24 C 2.567481 8.869370 6.099421 4.913443 4.851730 25 C 3.992153 10.135020 7.103082 6.367131 6.279772 26 C 4.676681 11.229996 8.455501 7.312477 7.198166 27 C 6.054895 12.435402 9.474628 8.652762 8.528934 28 C 6.769508 12.660900 9.340764 9.152167 9.039543 29 C 6.321202 11.705049 8.137883 8.421289 8.332111 30 C 5.015809 10.419982 6.933478 7.039017 6.965568 31 C 8.188485 13.986800 10.583508 10.572406 10.452139 32 H 8.233623 5.138680 5.277192 5.570700 6.128012 33 H 4.961175 5.632779 5.553403 2.726812 3.460964 34 H 4.893158 2.568610 4.529815 2.403372 2.092250 35 H 8.320324 2.602649 4.548992 6.102675 5.914604 36 H 3.771126 6.176433 2.225762 3.379584 3.590255 37 H 2.428778 9.530122 7.698439 5.232290 5.119880 38 H 4.376349 11.242313 8.829599 7.146863 7.025480 39 H 6.739429 13.299472 10.499127 9.435167 9.298876 40 H 7.160375 12.068261 8.277881 9.057205 8.977742 41 H 4.971269 9.727705 5.996175 6.609519 6.564160 42 H 4.810418 6.179572 2.386601 3.301422 4.067253 43 H 3.748114 6.593316 3.936468 2.495102 3.429866 6 7 8 9 10 6 N 0.000000 7 N 2.276739 0.000000 8 N 2.197046 1.361718 0.000000 9 N 7.973493 6.872687 5.999595 0.000000 10 N 15.522190 14.279791 13.477526 7.608735 0.000000 11 C 1.360874 1.324700 2.082363 7.946294 15.447283 12 C 1.320390 2.219424 1.352089 6.779839 14.290090 13 C 3.599991 2.432560 1.441532 4.629253 12.048030 14 C 4.293438 3.351692 2.474574 3.783520 11.383169 15 C 4.269973 3.147060 2.850210 4.755108 12.210681 16 C 4.082247 3.611184 3.381771 5.751733 13.172196 17 C 4.640135 4.128714 4.308779 6.865573 14.102590 18 C 5.339595 4.299542 4.789272 7.141251 14.143732 19 C 5.431407 3.872332 4.383138 6.359888 13.266021 20 C 4.947529 3.277129 3.459255 5.168445 12.301390 21 C 5.731547 4.558374 3.763994 2.384313 9.942767 22 C 6.702027 5.780806 4.816007 1.342158 8.906278 23 C 8.421070 7.898595 6.749252 2.313199 7.763618 24 C 8.827046 7.946724 6.947445 1.345607 6.860805 25 C 10.243059 9.244502 8.303649 2.435232 5.395204 26 C 11.236395 10.404133 9.378288 3.717960 4.834076 27 C 12.554735 11.624049 10.645880 4.858647 3.512167 28 C 12.972013 11.818796 10.963130 5.063582 2.593676 29 C 12.127066 10.815725 10.063604 4.214019 3.516354 30 C 10.759332 9.497632 8.715601 2.829935 4.837144 31 C 14.371194 13.164494 12.340479 6.457117 1.168554 32 H 2.149833 2.098417 3.124155 8.880975 16.347544 33 H 2.151670 3.244632 2.135199 6.593069 14.006189 34 H 3.925230 4.024498 3.524415 5.918706 13.355488 35 H 6.103457 5.157665 5.772144 8.113106 14.929598 36 H 6.246943 4.723701 4.199130 2.556813 9.740895 37 H 9.139971 8.793241 7.587028 3.349010 7.692344 38 H 11.074255 10.455067 9.338118 4.073585 5.636082 39 H 13.350546 12.525328 11.496615 5.823513 3.489948 40 H 12.631533 11.169693 10.527291 4.853477 3.496507 41 H 10.167916 8.758904 8.087016 2.462059 5.658821 42 H 4.222860 2.504463 2.054135 4.704922 11.882074 43 H 4.014199 3.254496 2.081779 4.512235 11.746063 11 12 13 14 15 11 C 0.000000 12 C 2.085502 0.000000 13 C 3.463284 2.525751 0.000000 14 C 4.258178 3.241292 1.549512 0.000000 15 C 3.954255 3.617216 2.529551 1.562688 0.000000 16 C 3.976474 3.681860 3.515062 2.560974 1.396017 17 C 4.312973 4.594873 4.638644 3.835163 2.403604 18 C 4.666935 5.360663 5.025674 4.368557 2.808684 19 C 4.598363 5.264956 4.355799 3.833914 2.396633 20 C 4.252995 4.483393 3.125334 2.576630 1.394715 21 C 5.611664 4.635922 2.497443 1.475800 2.479511 22 C 6.767839 5.499979 3.518405 2.569020 3.708593 23 C 8.755626 7.139372 5.534701 4.738705 5.967842 24 C 8.952012 7.574489 5.604069 4.794720 5.883861 25 C 10.306481 8.994174 6.920211 6.158908 7.161818 26 C 11.412370 9.955499 8.025509 7.292718 8.371900 27 C 12.676364 11.278750 9.264473 8.553297 9.573700 28 C 12.949446 11.732571 9.545628 8.845478 9.736322 29 C 11.990670 10.934007 8.640896 7.940621 8.721199 30 C 10.649919 9.565658 7.301106 6.567739 7.387536 31 C 14.317504 13.135984 10.915168 10.236205 11.088901 32 H 1.081129 3.128437 4.449615 5.204862 4.689156 33 H 3.146690 1.080361 2.855115 3.368599 4.046858 34 H 4.182280 3.456406 3.739493 2.775118 2.169942 35 H 5.386649 6.278880 6.088469 5.454896 3.893813 36 H 5.897039 5.262108 2.949084 2.194083 2.700764 37 H 9.582366 7.852573 6.435247 5.686420 6.935076 38 H 11.378228 9.777670 8.050831 7.330682 8.496879 39 H 13.542259 12.059156 10.137253 9.440278 10.505232 40 H 12.387214 11.483699 9.110209 8.439486 9.095826 41 H 9.948591 9.029988 6.683519 5.956860 6.647251 42 H 3.755282 3.345745 1.088731 2.181099 2.840518 43 H 4.133862 2.791900 1.093555 2.154240 3.466587 16 17 18 19 20 16 C 0.000000 17 C 1.388706 0.000000 18 C 2.434036 1.397765 0.000000 19 C 2.759043 2.366364 1.373551 0.000000 20 C 2.401014 2.746659 2.400337 1.366292 0.000000 21 C 3.617668 4.780508 5.099044 4.347092 3.046025 22 C 4.639527 5.860397 6.299644 5.633075 4.381051 23 C 6.648011 7.916655 8.534374 7.999340 6.784570 24 C 6.751716 7.923339 8.322981 7.627815 6.437260 25 C 8.069386 9.170373 9.460564 8.698011 7.561837 26 C 9.196845 10.339005 10.721664 10.019652 8.872414 27 C 10.433626 11.524929 11.824004 11.073838 9.967911 28 C 10.682468 11.679490 11.815501 10.975273 9.938560 29 C 9.732994 10.662704 10.687037 9.785474 8.790577 30 C 8.398177 9.373651 9.460001 8.582344 7.533200 31 C 12.044844 13.002490 13.082083 12.218600 11.223904 32 H 4.609147 4.642240 4.814277 4.844868 4.774984 33 H 4.052709 5.124781 6.047958 5.993322 5.111236 34 H 1.083185 2.134461 3.402296 3.840731 3.396152 35 H 3.404911 2.148964 1.088142 2.173190 3.400535 36 H 3.990220 4.937598 4.953697 3.981607 2.733094 37 H 7.519244 8.799908 9.494642 9.021140 7.816975 38 H 9.224459 10.427894 10.942631 10.328141 9.149970 39 H 11.316835 12.434320 12.792966 12.080652 10.963392 40 H 10.151072 10.987360 10.877272 9.916114 9.003962 41 H 7.721332 8.624393 8.600011 7.660256 6.651627 42 H 4.035191 4.978481 5.065887 4.148431 2.928194 43 H 4.369067 5.588481 6.075387 5.426418 4.160266 21 22 23 24 25 21 C 0.000000 22 C 1.382002 0.000000 23 C 3.803682 2.438350 0.000000 24 C 3.536289 2.228831 1.398430 0.000000 25 C 4.809059 3.603351 2.542110 1.465769 0.000000 26 C 6.028928 4.731467 3.005722 2.503924 1.402611 27 C 7.227712 5.988103 4.389695 3.772880 2.423608 28 C 7.427936 6.337115 5.210017 4.267144 2.801531 29 C 6.480002 5.549062 4.961332 3.755238 2.423016 30 C 5.114205 4.165630 3.789446 2.478449 1.403092 31 C 8.803886 7.746640 6.609392 5.692254 4.226652 32 H 6.523490 7.735899 9.788478 9.934557 11.267748 33 H 4.669583 5.285656 6.606659 7.219421 8.660640 34 H 3.915611 4.711237 6.428833 6.753260 8.132040 35 H 6.147297 7.325143 9.534542 9.293798 10.385607 36 H 1.084823 2.085134 4.469121 3.876249 4.929314 37 H 4.850984 3.502114 1.081501 2.232804 2.927244 38 H 6.206072 4.842121 2.692148 2.737481 2.164827 39 H 8.163762 6.878591 5.044216 4.650215 3.408104 40 H 6.963849 6.192602 5.909678 4.625491 3.407855 41 H 4.481171 3.772536 4.064582 2.666873 2.147073 42 H 2.689838 3.818710 5.971512 5.799859 6.988016 43 H 2.791613 3.425384 5.069375 5.287770 6.603926 26 27 28 29 30 26 C 0.000000 27 C 1.384528 0.000000 28 C 2.412533 1.403336 0.000000 29 C 2.789284 2.428006 1.403623 0.000000 30 C 2.416348 2.790439 2.413159 1.384168 0.000000 31 C 3.714679 2.449827 1.425122 2.452406 3.716535 32 H 12.407574 13.653834 13.875045 12.870135 11.544385 33 H 9.507122 10.859224 11.430511 10.742619 9.374925 34 H 9.146686 10.436362 10.822811 9.985158 8.631396 35 H 11.650728 12.718138 12.660603 11.509559 10.325117 36 H 6.259474 7.332274 7.325895 6.229177 4.929528 37 H 2.865026 4.196423 5.252661 5.291623 4.307595 38 H 1.085586 2.131484 3.390128 3.874807 3.406347 39 H 2.148420 1.084608 2.157238 3.409442 3.875022 40 H 3.874042 3.409271 2.157183 1.084784 2.148098 41 H 3.394460 3.874875 3.400931 2.148137 1.084541 42 H 8.175770 9.328075 9.460756 8.458183 7.173166 43 H 7.590963 8.848187 9.237810 8.449659 7.125394 31 32 33 34 35 31 C 0.000000 32 H 15.228379 0.000000 33 H 12.844824 4.161549 0.000000 34 H 12.211114 4.901036 3.576014 0.000000 35 H 13.892906 5.349488 6.993991 4.277158 0.000000 36 H 8.639748 6.707306 5.466533 4.527355 5.946983 37 H 6.578863 10.633251 7.212168 7.194961 10.487176 38 H 4.579302 12.406183 9.223725 9.048407 11.896869 39 H 2.669656 14.540325 11.573088 11.252581 13.692406 40 H 2.673058 13.213993 11.379569 10.502600 11.644860 41 H 4.597531 10.794957 8.951031 8.067410 9.444677 42 H 10.781033 4.598347 3.839609 4.489853 6.089609 43 H 10.610822 5.164267 2.776158 4.393041 7.145741 36 37 38 39 40 36 H 0.000000 37 H 5.547809 0.000000 38 H 6.610029 2.182289 0.000000 39 H 8.334666 4.638266 2.457233 0.000000 40 H 6.554926 6.319423 4.959533 4.302767 0.000000 41 H 4.116472 4.794003 4.298063 4.959477 2.483742 42 H 2.731748 6.932018 8.331323 10.252333 8.815352 43 H 3.405916 5.877703 7.525829 9.658165 9.004617 41 42 43 41 H 0.000000 42 H 6.455046 0.000000 43 H 6.638648 1.783329 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): 0.3458345 0.0570044 0.0542776 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 2809.9200317275 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.001084 0.000492 -0.000192 Rot= 1.000000 -0.000007 0.000002 0.000038 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= 36771003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2376. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1726 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2349. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2551 370. Error on total polarization charges = 0.00557 SCF Done: E(RM06L) = -1754.60468748 A.U. after 10 cycles NFock= 10 Conv=0.19D-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 0.000006257 0.000007202 -0.000001913 2 9 -0.000003480 -0.000008139 -0.000007240 3 9 -0.000010371 -0.000009504 -0.000011502 4 8 0.000021237 0.000019460 0.000001741 5 1 -0.000016299 -0.000005005 0.000007676 6 7 -0.000003715 0.000001071 -0.000006535 7 7 -0.000005001 -0.000003202 0.000003379 8 7 0.000011536 0.000005106 -0.000007644 9 7 0.000002983 0.000001104 0.000002398 10 7 -0.000005563 0.000000588 -0.000004645 11 6 0.000007314 -0.000004635 0.000008330 12 6 0.000003689 0.000007878 0.000006833 13 6 -0.000004863 0.000002580 -0.000000035 14 6 -0.000012430 -0.000029795 0.000016048 15 6 -0.000004114 0.000018253 -0.000015331 16 6 -0.000000766 -0.000003996 -0.000003878 17 6 0.000010414 0.000008315 0.000012768 18 6 0.000000242 -0.000009958 0.000001782 19 6 -0.000007703 -0.000003427 -0.000011906 20 6 0.000018674 -0.000002612 0.000025557 21 6 0.000006393 -0.000008792 -0.000008542 22 6 -0.000002949 -0.000004027 0.000000803 23 6 -0.000006085 0.000003329 -0.000009150 24 6 0.000003688 0.000002711 0.000002871 25 6 -0.000001850 0.000005324 -0.000000325 26 6 0.000000404 0.000007739 0.000001807 27 6 -0.000001853 0.000008472 -0.000005920 28 6 -0.000002427 -0.000001079 -0.000008905 29 6 -0.000003244 -0.000004597 0.000003850 30 6 -0.000003870 -0.000008665 -0.000002010 31 6 0.000000433 0.000006374 0.000008167 32 1 0.000002677 0.000000933 -0.000005186 33 1 0.000001447 -0.000005589 0.000005770 34 1 0.000001377 -0.000005327 -0.000001010 35 1 -0.000000447 0.000001028 -0.000005433 36 1 -0.000001716 0.000005811 0.000000314 37 1 -0.000001067 -0.000004366 0.000004364 38 1 0.000002801 -0.000005333 -0.000001126 39 1 -0.000001799 -0.000001946 0.000005120 40 1 -0.000004460 0.000007067 -0.000000394 41 1 -0.000001340 0.000005015 -0.000004489 42 1 0.000001238 0.000008599 0.000000721 43 1 0.000004608 -0.000003968 0.000002819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029795 RMS 0.000007611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018401 RMS 0.000004190 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= -2.34D-08 DEPred=-2.43D-08 R= 9.66D-01 Trust test= 9.66D-01 RLast= 3.21D-03 DXMaxT set to 2.77D-01 ITU= 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00598 0.01009 0.01115 0.01187 Eigenvalues --- 0.01423 0.01531 0.01568 0.01671 0.01755 Eigenvalues --- 0.01799 0.01828 0.01857 0.01998 0.02044 Eigenvalues --- 0.02047 0.02117 0.02122 0.02130 0.02146 Eigenvalues --- 0.02169 0.02173 0.02189 0.02198 0.02207 Eigenvalues --- 0.02213 0.02237 0.02272 0.02297 0.02331 Eigenvalues --- 0.02437 0.02451 0.02470 0.02512 0.03372 Eigenvalues --- 0.04921 0.05309 0.05507 0.07034 0.07390 Eigenvalues --- 0.08214 0.08294 0.09342 0.12685 0.14682 Eigenvalues --- 0.15758 0.15918 0.15997 0.16000 0.16001 Eigenvalues --- 0.16002 0.16008 0.16013 0.16042 0.16061 Eigenvalues --- 0.16948 0.17501 0.21196 0.22048 0.22408 Eigenvalues --- 0.22953 0.23469 0.23597 0.23662 0.23772 Eigenvalues --- 0.23958 0.24147 0.24861 0.24917 0.24980 Eigenvalues --- 0.24999 0.25100 0.25323 0.25984 0.26117 Eigenvalues --- 0.26428 0.27745 0.30414 0.33095 0.34107 Eigenvalues --- 0.34302 0.34571 0.34847 0.34992 0.35055 Eigenvalues --- 0.35140 0.35183 0.35340 0.35433 0.35605 Eigenvalues --- 0.35735 0.36160 0.36388 0.37358 0.37810 Eigenvalues --- 0.40204 0.41419 0.41538 0.42180 0.42277 Eigenvalues --- 0.43825 0.44221 0.44443 0.45166 0.45339 Eigenvalues --- 0.46056 0.46496 0.46696 0.47308 0.48606 Eigenvalues --- 0.49145 0.50012 0.50914 0.51154 0.51687 Eigenvalues --- 0.53103 0.53706 0.54708 0.55608 0.58337 Eigenvalues --- 0.59073 0.65985 1.22486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.93363007D-08. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.84908 -0.84908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062995 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38328 -0.00001 -0.00001 -0.00002 -0.00003 3.38325 R2 3.20590 -0.00000 -0.00002 -0.00000 -0.00002 3.20588 R3 2.54436 0.00001 -0.00001 0.00001 0.00000 2.54436 R4 2.58086 -0.00002 0.00001 -0.00003 -0.00002 2.58084 R5 1.82657 0.00002 -0.00001 0.00002 0.00000 1.82658 R6 2.68163 -0.00002 0.00002 -0.00002 0.00001 2.68163 R7 2.57168 -0.00000 0.00001 -0.00000 0.00001 2.57169 R8 2.49518 0.00000 0.00001 -0.00000 0.00001 2.49519 R9 2.57327 -0.00000 0.00001 -0.00001 -0.00000 2.57327 R10 2.50332 0.00000 -0.00000 0.00000 -0.00000 2.50332 R11 2.55508 -0.00000 -0.00002 0.00000 -0.00002 2.55506 R12 2.72410 0.00000 0.00000 0.00000 0.00000 2.72410 R13 2.53631 -0.00000 0.00001 -0.00000 0.00000 2.53631 R14 2.54283 -0.00000 -0.00000 0.00000 -0.00000 2.54283 R15 2.20825 -0.00000 0.00000 -0.00000 -0.00000 2.20825 R16 2.04304 0.00001 0.00000 0.00000 0.00001 2.04304 R17 2.04159 0.00001 0.00001 0.00000 0.00001 2.04160 R18 2.92815 0.00001 -0.00004 0.00002 -0.00002 2.92813 R19 2.05740 0.00001 -0.00000 0.00001 0.00001 2.05741 R20 2.06652 0.00001 -0.00000 0.00001 0.00000 2.06652 R21 2.95305 0.00001 -0.00004 0.00005 0.00001 2.95306 R22 2.78886 -0.00001 0.00001 -0.00004 -0.00003 2.78883 R23 2.63809 0.00000 -0.00000 0.00001 0.00001 2.63810 R24 2.63563 -0.00001 0.00002 -0.00002 -0.00000 2.63563 R25 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R26 2.04692 0.00000 0.00001 -0.00000 0.00001 2.04693 R27 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R28 2.59563 -0.00000 0.00001 -0.00001 0.00000 2.59563 R29 2.05629 0.00001 0.00000 0.00000 0.00001 2.05630 R30 2.58192 0.00001 -0.00000 0.00001 0.00001 2.58193 R31 2.61160 -0.00001 0.00000 -0.00001 -0.00001 2.61159 R32 2.05002 0.00001 0.00001 0.00000 0.00001 2.05003 R33 2.64265 0.00000 0.00000 0.00000 0.00000 2.64265 R34 2.04374 0.00001 0.00000 0.00000 0.00001 2.04375 R35 2.76990 -0.00000 -0.00001 -0.00000 -0.00001 2.76989 R36 2.65055 -0.00000 -0.00000 0.00000 -0.00000 2.65055 R37 2.65146 -0.00000 -0.00000 -0.00000 -0.00001 2.65145 R38 2.61638 -0.00000 0.00001 -0.00000 0.00000 2.61638 R39 2.05146 0.00001 0.00000 0.00001 0.00001 2.05147 R40 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R41 2.04961 0.00001 -0.00000 0.00001 0.00000 2.04962 R42 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R43 2.69309 0.00001 0.00000 0.00001 0.00001 2.69310 R44 2.61570 0.00000 0.00000 0.00000 0.00001 2.61570 R45 2.04995 0.00001 -0.00000 0.00001 0.00000 2.04995 R46 2.04949 0.00001 0.00000 0.00000 0.00001 2.04949 A1 1.54809 -0.00000 0.00000 -0.00001 -0.00000 1.54809 A2 1.88783 0.00000 -0.00001 0.00001 0.00000 1.88783 A3 1.78215 -0.00000 0.00002 -0.00003 -0.00001 1.78214 A4 1.77373 -0.00000 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0.00006 0.00002 0.00008 0.05188 D59 -3.13605 -0.00000 -0.00004 0.00003 -0.00002 -3.13607 D60 -0.04171 0.00000 -0.00004 0.00002 -0.00002 -0.04173 D61 0.07209 0.00000 -0.00004 0.00003 -0.00001 0.07208 D62 -3.11675 0.00000 -0.00004 0.00002 -0.00001 -3.11677 D63 -3.12396 0.00000 0.00006 -0.00000 0.00006 -3.12391 D64 0.06586 -0.00000 0.00011 -0.00005 0.00006 0.06592 D65 0.06534 -0.00000 0.00006 0.00001 0.00006 0.06540 D66 -3.02802 -0.00000 0.00011 -0.00004 0.00007 -3.02795 D67 -0.03052 -0.00000 -0.00001 -0.00002 -0.00003 -0.03055 D68 3.06052 0.00000 -0.00007 0.00003 -0.00004 3.06048 D69 3.04709 -0.00000 -0.00006 -0.00002 -0.00008 3.04701 D70 -0.02760 0.00000 -0.00004 0.00000 -0.00004 -0.02764 D71 0.03846 -0.00000 0.00004 -0.00002 0.00002 0.03848 D72 3.12019 -0.00000 0.00000 0.00002 0.00002 3.12021 D73 -3.08340 -0.00000 0.00002 -0.00006 -0.00004 -3.08345 D74 -0.00167 -0.00000 -0.00002 -0.00002 -0.00004 -0.00172 D75 0.00500 0.00000 -0.00004 0.00014 0.00009 0.00510 D76 3.13970 0.00000 -0.00008 0.00007 -0.00001 3.13969 D77 -3.12681 0.00000 0.00015 0.00005 0.00020 -3.12661 D78 0.00789 -0.00000 0.00012 -0.00002 0.00010 0.00799 D79 -3.10850 0.00000 0.00108 0.00017 0.00125 -3.10725 D80 0.03134 0.00000 0.00107 0.00017 0.00123 0.03257 D81 0.04031 0.00000 0.00112 0.00024 0.00136 0.04167 D82 -3.10303 0.00001 0.00110 0.00024 0.00134 -3.10169 D83 3.14126 0.00000 0.00002 0.00001 0.00002 3.14128 D84 0.00348 0.00000 0.00012 0.00002 0.00014 0.00362 D85 0.00141 0.00000 0.00003 0.00001 0.00004 0.00145 D86 -3.13637 0.00000 0.00013 0.00002 0.00016 -3.13621 D87 -3.14118 -0.00000 -0.00002 -0.00001 -0.00003 -3.14121 D88 0.00038 -0.00000 -0.00001 -0.00001 -0.00002 0.00036 D89 -0.00130 -0.00000 -0.00004 -0.00001 -0.00004 -0.00134 D90 3.14027 -0.00000 -0.00003 -0.00001 -0.00004 3.14023 D91 -0.00062 -0.00000 -0.00001 -0.00001 -0.00002 -0.00063 D92 -3.14072 0.00000 0.00002 0.00001 0.00003 -3.14070 D93 3.13723 -0.00000 -0.00011 -0.00002 -0.00013 3.13710 D94 -0.00288 -0.00000 -0.00008 -0.00001 -0.00009 -0.00297 D95 -0.00032 0.00000 -0.00001 0.00001 -0.00001 -0.00032 D96 -3.14087 0.00000 -0.00000 0.00002 0.00002 -3.14085 D97 3.13980 -0.00000 -0.00005 -0.00001 -0.00005 3.13975 D98 -0.00075 -0.00000 -0.00003 0.00001 -0.00003 -0.00078 D99 0.00043 -0.00000 0.00001 -0.00001 0.00000 0.00043 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 3.14098 -0.00000 0.00000 -0.00002 -0.00002 3.14096 D102 -0.00050 -0.00000 -0.00001 -0.00001 -0.00002 -0.00052 D103 0.00039 0.00000 0.00001 0.00001 0.00002 0.00041 D104 -3.14118 0.00000 0.00000 0.00001 0.00001 -3.14116 D105 -3.14132 0.00000 0.00002 0.00000 0.00002 -3.14130 D106 0.00030 0.00000 0.00001 0.00000 0.00002 0.00032 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003428 0.000006 NO RMS Displacement 0.000630 0.000004 NO Predicted change in Energy=-1.466821D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.202602 5.351377 7.781685 2 9 0 0.040182 7.359402 1.084843 3 9 0 2.841951 10.170560 4.825590 4 8 0 2.579394 5.935114 5.057624 5 1 0 1.628178 5.763544 5.063478 6 7 0 4.922272 6.182114 1.627158 7 7 0 4.781110 8.222907 2.626565 8 7 0 4.643094 7.223711 3.541350 9 7 0 1.785600 7.729975 8.792474 10 7 0 0.048280 9.112239 16.070120 11 6 0 4.949325 7.537286 1.505648 12 6 0 4.716915 6.024155 2.921886 13 6 0 4.292901 7.528229 4.906141 14 6 0 2.776816 7.336463 5.162389 15 6 0 1.980143 8.100019 4.055906 16 6 0 1.297696 7.382056 3.072205 17 6 0 0.700022 8.066159 2.021830 18 6 0 0.720386 9.461772 1.947032 19 6 0 1.425455 10.133694 2.915557 20 6 0 2.058104 9.487711 3.939875 21 6 0 2.388776 7.853560 6.489028 22 6 0 2.105739 7.132967 7.633819 23 6 0 1.822932 5.506069 9.427880 24 6 0 1.637366 6.843045 9.793494 25 6 0 1.297841 7.309346 11.140991 26 6 0 1.175280 6.418620 12.217513 27 6 0 0.854214 6.876643 13.484026 28 6 0 0.648477 8.247996 13.699461 29 6 0 0.769964 9.147486 12.628801 30 6 0 1.091223 8.678662 11.366690 31 6 0 0.318727 8.723622 15.001778 32 1 0 5.106592 8.040181 0.561609 33 1 0 4.618444 5.090362 3.456232 34 1 0 1.274565 6.299114 3.072199 35 1 0 0.149228 9.958530 1.165323 36 1 0 2.329976 8.930902 6.601857 37 1 0 1.742644 4.628015 10.054161 38 1 0 1.334901 5.354858 12.071086 39 1 0 0.761731 6.182806 14.312529 40 1 0 0.611031 10.207220 12.797523 41 1 0 1.187799 9.365604 10.533012 42 1 0 4.581390 8.559945 5.100268 43 1 0 4.835735 6.861957 5.582364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318192 0.000000 3 F 5.689621 5.453963 0.000000 4 O 2.811269 4.925361 4.249915 0.000000 5 H 2.808647 4.571436 4.577294 0.966583 0.000000 6 N 6.779744 5.051229 5.519548 4.161512 4.778551 7 N 6.439694 5.059541 3.519859 3.998950 4.682734 8 N 5.238518 5.219160 3.684740 2.866779 3.679494 9 N 2.617884 7.911472 4.775825 4.219093 4.218655 10 N 9.353253 15.087446 11.634607 11.737790 11.612752 11 C 7.191059 4.930356 4.732566 4.560709 5.180187 12 C 5.512898 5.198985 4.932774 3.022962 3.767576 13 C 4.168548 5.719829 3.015569 2.344583 3.199941 14 C 3.336316 4.910812 2.854783 1.419059 1.950186 15 C 4.635294 3.624801 2.371132 2.459543 2.568695 16 C 5.207851 2.351907 3.637972 2.770970 2.587269 17 C 6.542456 1.346417 4.108216 4.158057 3.926210 18 C 7.289410 2.371920 3.645479 5.056580 4.920691 19 C 6.866857 3.600999 2.378245 4.852639 4.873692 20 C 5.647091 4.093033 1.365720 3.760591 3.913660 21 C 2.822507 5.913147 2.888059 2.401185 2.641755 22 C 1.790338 6.870727 4.201801 2.880274 2.951277 23 C 1.696478 8.730368 6.631511 4.455946 4.376327 24 C 2.567478 8.868948 6.099463 4.913270 4.851645 25 C 3.992139 10.134611 7.103176 6.366965 6.279713 26 C 4.676640 11.229865 8.455493 7.312272 7.198226 27 C 6.054856 12.435251 9.474677 8.652571 8.528989 28 C 6.769474 12.660499 9.340940 9.152006 9.039498 29 C 6.321189 11.704393 8.138176 8.421170 8.331969 30 C 5.015800 10.419286 6.933743 7.038893 6.965394 31 C 8.188453 13.986414 10.583718 10.572256 10.452107 32 H 8.233609 5.138652 5.277182 5.570654 6.127745 33 H 4.961247 5.633162 5.553331 2.726864 3.460940 34 H 4.892722 2.568559 4.529809 2.403536 2.092145 35 H 8.319763 2.602659 4.548986 6.102752 5.914457 36 H 3.771104 6.176586 2.225756 3.379587 3.590444 37 H 2.428777 9.529298 7.698456 5.232020 5.119516 38 H 4.376285 11.242421 8.829461 7.146615 7.025639 39 H 6.739385 13.299500 10.499119 9.434963 9.299003 40 H 7.160373 12.067428 8.278288 9.057117 8.977544 41 H 4.971282 9.726755 5.996568 6.609438 6.563884 42 H 4.810773 6.179604 2.386457 3.301445 4.067268 43 H 3.748634 6.593367 3.936335 2.495089 3.429895 6 7 8 9 10 6 N 0.000000 7 N 2.276747 0.000000 8 N 2.197043 1.361717 0.000000 9 N 7.973478 6.872737 5.999657 0.000000 10 N 15.522261 14.280048 13.477719 7.608749 0.000000 11 C 1.360878 1.324699 2.082353 7.946328 15.447478 12 C 1.320396 2.219425 1.352080 6.779840 14.290152 13 C 3.599981 2.432570 1.441534 4.629346 12.048249 14 C 4.293409 3.351624 2.474565 3.783502 11.383184 15 C 4.270047 3.146989 2.850261 4.754982 12.210570 16 C 4.082349 3.611067 3.381842 5.751571 13.171953 17 C 4.640344 4.128627 4.308883 6.865357 14.102251 18 C 5.339880 4.299539 4.789405 7.141000 14.143391 19 C 5.431638 3.872344 4.383243 6.359696 13.265840 20 C 4.947635 3.277084 3.459290 5.168327 12.301349 21 C 5.731502 4.558323 3.763969 2.384315 9.942812 22 C 6.702011 5.780846 4.816088 1.342159 8.906280 23 C 8.421058 7.898729 6.749433 2.313199 7.763581 24 C 8.827032 7.946825 6.947561 1.345607 6.860792 25 C 10.243055 9.244632 8.303770 2.435235 5.395196 26 C 11.236169 10.404026 9.378150 3.717934 4.834076 27 C 12.554553 11.624002 10.645791 4.858633 3.512164 28 C 12.972035 11.818982 10.963272 5.063587 2.593680 29 C 12.127294 10.816140 10.063986 4.214055 3.516353 30 C 10.759562 9.498040 8.715997 2.829974 4.837145 31 C 14.371233 13.164706 12.340635 6.457128 1.168554 32 H 2.149833 2.098420 3.124150 8.881011 16.347774 33 H 2.151684 3.244634 2.135189 6.593030 14.006144 34 H 3.925251 4.024354 3.524481 5.918621 13.355276 35 H 6.103815 5.157708 5.772310 8.112805 14.929144 36 H 6.246876 4.723586 4.199013 2.556830 9.740997 37 H 9.140002 8.793447 7.587288 3.349008 7.692262 38 H 11.073807 10.454714 9.337726 4.073524 5.636096 39 H 13.350234 12.525142 11.496380 5.823491 3.489945 40 H 12.631917 11.170293 10.527848 4.853531 3.496507 41 H 10.168340 8.759541 8.087651 2.462137 5.658821 42 H 4.222887 2.504534 2.054155 4.705070 11.882414 43 H 4.014142 3.254523 2.081758 4.512382 11.746340 11 12 13 14 15 11 C 0.000000 12 C 2.085500 0.000000 13 C 3.463283 2.525726 0.000000 14 C 4.258155 3.241294 1.549501 0.000000 15 C 3.954305 3.617338 2.529564 1.562693 0.000000 16 C 3.976506 3.682058 3.515102 2.561004 1.396020 17 C 4.313088 4.595141 4.638686 3.835185 2.403606 18 C 4.667161 5.360951 5.025712 4.368565 2.808684 19 C 4.598570 5.265175 4.355815 3.833919 2.396646 20 C 4.253091 4.483503 3.125309 2.576617 1.394715 21 C 5.611642 4.635888 2.497412 1.475784 2.479477 22 C 6.767861 5.500001 3.518542 2.568993 3.708426 23 C 8.755681 7.139433 5.534980 4.738634 5.967529 24 C 8.952064 7.574510 5.604245 4.794679 5.883655 25 C 10.306558 8.994191 6.920379 6.158879 7.161643 26 C 11.412225 9.955273 8.025394 7.292608 8.371782 27 C 12.676275 11.278564 9.264408 8.553215 9.573600 28 C 12.949575 11.732595 9.545804 8.845470 9.736190 29 C 11.991012 10.934250 8.641329 7.940692 8.721024 30 C 10.650251 9.565916 7.301570 6.567806 7.387324 31 C 14.317659 13.136018 10.915352 10.236210 11.088791 32 H 1.081132 3.128437 4.449623 5.204829 4.689176 33 H 3.146696 1.080366 2.855068 3.368610 4.047009 34 H 4.182225 3.456584 3.739575 2.775201 2.169972 35 H 5.386945 6.279219 6.088523 5.454905 3.893813 36 H 5.896991 5.262019 2.948901 2.194077 2.700854 37 H 9.582470 7.852696 6.435617 5.686355 6.934715 38 H 11.377853 9.777210 8.050450 7.330482 8.496784 39 H 13.542037 12.058831 10.137034 9.440157 10.505168 40 H 12.387728 11.484098 9.110821 8.439618 9.095638 41 H 9.949127 9.030458 6.684256 5.957012 6.646985 42 H 3.755330 3.345735 1.088737 2.181113 2.840547 43 H 4.133835 2.791805 1.093556 2.154225 3.466595 16 17 18 19 20 16 C 0.000000 17 C 1.388705 0.000000 18 C 2.434034 1.397764 0.000000 19 C 2.759053 2.366369 1.373551 0.000000 20 C 2.401011 2.746651 2.400330 1.366297 0.000000 21 C 3.617658 4.780476 5.098980 4.347033 3.045976 22 C 4.639321 5.860146 6.299371 5.632863 4.380902 23 C 6.647541 7.916096 8.533832 7.998954 6.784318 24 C 6.751417 7.922966 8.322593 7.627536 6.437090 25 C 8.069113 9.170019 9.460194 8.697758 7.561702 26 C 9.196730 10.338869 10.721496 10.019519 8.872315 27 C 10.433510 11.524785 11.823834 11.073719 9.967840 28 C 10.682224 11.679161 11.815161 10.975069 9.938484 29 C 9.732614 10.662176 10.686507 9.785162 8.790477 30 C 8.397755 9.373079 9.459426 8.581985 7.533060 31 C 12.044621 13.002181 13.081766 12.218424 11.223856 32 H 4.609112 4.642282 4.814470 4.845063 4.775071 33 H 4.052987 5.125126 6.048286 5.993556 5.111353 34 H 1.083189 2.134437 3.402281 3.840743 3.396166 35 H 3.404908 2.148964 1.088145 2.173190 3.400532 36 H 3.990359 4.937730 4.953786 3.981667 2.733147 37 H 7.518671 8.799218 9.493985 9.020686 7.816690 38 H 9.224465 10.427932 10.942615 10.328077 9.149867 39 H 11.316817 12.434312 12.792922 12.080605 10.963344 40 H 10.150609 10.986702 10.876617 9.915742 9.003868 41 H 7.720763 8.623613 8.599231 7.659769 6.651450 42 H 4.035233 4.978516 5.065919 4.148443 2.928179 43 H 4.369110 5.588527 6.075424 5.426430 4.160239 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.803649 2.438326 0.000000 24 C 3.536277 2.228817 1.398432 0.000000 25 C 4.809061 3.603341 2.542100 1.465763 0.000000 26 C 6.028861 4.731416 3.005703 2.503902 1.402609 27 C 7.227672 5.988067 4.389671 3.772861 2.423603 28 C 7.427958 6.337107 5.209982 4.267126 2.801519 29 C 6.480093 5.549093 4.961306 3.755236 2.423013 30 C 5.114295 4.165662 3.789422 2.478448 1.403089 31 C 8.803921 7.746639 6.609358 5.692240 4.226644 32 H 6.523469 7.735910 9.788509 9.934604 11.267832 33 H 4.669533 5.285656 6.606685 7.219392 8.660590 34 H 3.915673 4.711108 6.428399 6.753022 8.131822 35 H 6.147220 7.324833 9.533915 9.293338 10.385155 36 H 1.084829 2.085138 4.469114 3.876262 4.929350 37 H 4.850958 3.502096 1.081505 2.232799 2.927215 38 H 6.205927 4.842024 2.692132 2.737445 2.164825 39 H 8.163692 6.878542 5.044196 4.650197 3.408102 40 H 6.963993 6.192659 5.909654 4.625497 3.407856 41 H 4.481342 3.772613 4.064569 2.666890 2.147079 42 H 2.689831 3.818900 5.971890 5.800120 6.988278 43 H 2.791582 3.425608 5.069853 5.288056 6.604179 26 27 28 29 30 26 C 0.000000 27 C 1.384531 0.000000 28 C 2.412532 1.403335 0.000000 29 C 2.789292 2.428011 1.403622 0.000000 30 C 2.416352 2.790441 2.413156 1.384171 0.000000 31 C 3.714680 2.449826 1.425126 2.452406 3.716536 32 H 12.407448 13.653769 13.875199 12.870493 11.544722 33 H 9.506823 10.858954 11.430443 10.742769 9.375101 34 H 9.146634 10.436302 10.822608 9.984814 8.631016 35 H 11.650521 12.717920 12.660166 11.508885 10.324403 36 H 6.259431 7.332265 7.325967 6.229335 4.929682 37 H 2.865006 4.196381 5.252588 5.291550 4.307531 38 H 1.085591 2.131499 3.390137 3.874819 3.406350 39 H 2.148424 1.084610 2.157241 3.409448 3.875027 40 H 3.874052 3.409276 2.157187 1.084787 2.148105 41 H 3.394469 3.874880 3.400929 2.148138 1.084544 42 H 8.175698 9.328063 9.461038 8.458782 7.173800 43 H 7.590828 8.848107 9.238046 8.450232 7.126023 31 32 33 34 35 31 C 0.000000 32 H 15.228566 0.000000 33 H 12.844757 4.161558 0.000000 34 H 12.210927 4.900898 3.576323 0.000000 35 H 13.892487 5.349766 6.994371 4.277135 0.000000 36 H 8.639836 6.707277 5.466424 4.527548 5.947065 37 H 6.578788 10.633323 7.212257 7.194405 10.486410 38 H 4.579316 12.405832 9.223195 9.048493 11.896859 39 H 2.669656 14.540133 11.572677 11.252625 13.692343 40 H 2.673059 13.214526 11.379864 10.502166 11.644019 41 H 4.597532 10.795488 8.951415 8.066885 9.443716 42 H 10.781326 4.598414 3.839561 4.489934 6.089654 43 H 10.611056 5.164258 2.776005 4.393137 7.145794 36 37 38 39 40 36 H 0.000000 37 H 5.547811 0.000000 38 H 6.609896 2.182325 0.000000 39 H 8.334620 4.638240 2.457253 0.000000 40 H 6.555154 6.319344 4.959547 4.302773 0.000000 41 H 4.116736 4.793945 4.298069 4.959485 2.483745 42 H 2.731527 6.932503 8.330940 10.252138 8.816178 43 H 3.405691 5.878322 7.525337 9.657874 9.005411 41 42 43 41 H 0.000000 42 H 6.456025 0.000000 43 H 6.639623 1.783331 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): 0.3458321 0.0570056 0.0542784 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 2809.9312611316 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.001048 0.000518 -0.000250 Rot= 1.000000 -0.000008 0.000002 0.000037 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= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3299 1778. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3239 1126. Error on total polarization charges = 0.00557 SCF Done: E(RM06L) = -1754.60468749 A.U. after 10 cycles NFock= 10 Conv=0.90D-09 -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 0.000003622 0.000002524 0.000000404 2 9 -0.000004231 -0.000007079 -0.000006887 3 9 -0.000008574 -0.000002454 -0.000005540 4 8 0.000017142 0.000024568 -0.000012908 5 1 -0.000014688 -0.000004831 0.000006809 6 7 0.000015286 0.000003887 0.000000819 7 7 0.000014554 -0.000005540 0.000006382 8 7 0.000004246 0.000010366 -0.000001921 9 7 0.000001379 -0.000000837 0.000003183 10 7 0.000003331 0.000001657 -0.000002575 11 6 -0.000016484 -0.000006266 -0.000001303 12 6 -0.000003701 0.000002506 0.000000298 13 6 0.000002084 0.000000415 -0.000000766 14 6 -0.000011569 -0.000031643 0.000017948 15 6 -0.000002321 0.000016697 -0.000020692 16 6 -0.000001644 -0.000007597 -0.000000992 17 6 0.000010640 0.000007152 0.000012270 18 6 -0.000000261 -0.000007568 -0.000000013 19 6 -0.000006970 -0.000005664 -0.000008862 20 6 0.000015037 -0.000004992 0.000017504 21 6 0.000002597 0.000001784 -0.000002854 22 6 0.000000925 -0.000001371 -0.000000741 23 6 -0.000003794 0.000002443 0.000001672 24 6 0.000001923 0.000000577 -0.000001094 25 6 -0.000001622 0.000002977 -0.000000876 26 6 -0.000001672 0.000007157 0.000004568 27 6 0.000000147 0.000004940 -0.000006517 28 6 0.000003842 0.000002230 -0.000002879 29 6 -0.000001322 -0.000005118 0.000001417 30 6 -0.000004386 -0.000003639 -0.000000532 31 6 -0.000016523 0.000003365 0.000002400 32 1 0.000002439 0.000000469 -0.000003370 33 1 0.000001869 -0.000003440 0.000003073 34 1 0.000002942 -0.000004637 0.000002461 35 1 0.000000945 0.000000017 -0.000004423 36 1 -0.000002605 0.000002006 -0.000000841 37 1 -0.000000252 -0.000001869 0.000003730 38 1 0.000001885 -0.000003205 -0.000000882 39 1 -0.000001543 -0.000000599 0.000004207 40 1 -0.000003931 0.000005690 -0.000000622 41 1 -0.000001543 0.000003153 -0.000003760 42 1 -0.000001614 0.000004286 -0.000000360 43 1 0.000004415 -0.000002517 0.000003066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031643 RMS 0.000007274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020319 RMS 0.000003419 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= -1.34D-08 DEPred=-1.47D-08 R= 9.11D-01 Trust test= 9.11D-01 RLast= 2.91D-03 DXMaxT set to 2.77D-01 ITU= 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00130 0.00597 0.01010 0.01130 0.01197 Eigenvalues --- 0.01367 0.01532 0.01572 0.01668 0.01777 Eigenvalues --- 0.01800 0.01828 0.01955 0.02002 0.02046 Eigenvalues --- 0.02047 0.02112 0.02122 0.02127 0.02169 Eigenvalues --- 0.02173 0.02188 0.02197 0.02206 0.02213 Eigenvalues --- 0.02229 0.02257 0.02279 0.02301 0.02330 Eigenvalues --- 0.02447 0.02464 0.02472 0.02638 0.03534 Eigenvalues --- 0.05073 0.05505 0.05936 0.07152 0.07314 Eigenvalues --- 0.08280 0.08515 0.09345 0.12701 0.14694 Eigenvalues --- 0.15737 0.15943 0.15998 0.16000 0.16002 Eigenvalues --- 0.16005 0.16012 0.16018 0.16026 0.16112 Eigenvalues --- 0.16994 0.17659 0.21094 0.22053 0.22501 Eigenvalues --- 0.22954 0.23516 0.23596 0.23713 0.23861 Eigenvalues --- 0.24057 0.24190 0.24764 0.24921 0.24995 Eigenvalues --- 0.25016 0.25040 0.25375 0.26099 0.26129 Eigenvalues --- 0.26581 0.28340 0.30687 0.33173 0.34102 Eigenvalues --- 0.34312 0.34603 0.34846 0.34990 0.35048 Eigenvalues --- 0.35140 0.35183 0.35341 0.35433 0.35609 Eigenvalues --- 0.35758 0.36206 0.36786 0.37123 0.38001 Eigenvalues --- 0.39992 0.41379 0.41439 0.41707 0.42281 Eigenvalues --- 0.43913 0.44064 0.44496 0.45178 0.45193 Eigenvalues --- 0.46223 0.46487 0.46696 0.47262 0.48770 Eigenvalues --- 0.49061 0.50162 0.50974 0.51252 0.51570 Eigenvalues --- 0.53109 0.53736 0.54477 0.55241 0.56287 Eigenvalues --- 0.59166 0.66090 1.22487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.92959251D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52758 -0.52758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045247 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38325 -0.00000 -0.00001 0.00000 -0.00001 3.38323 R2 3.20588 0.00000 -0.00001 0.00001 -0.00001 3.20587 R3 2.54436 0.00001 0.00000 0.00001 0.00001 2.54437 R4 2.58084 -0.00001 -0.00001 -0.00002 -0.00003 2.58081 R5 1.82658 0.00002 0.00000 0.00001 0.00001 1.82659 R6 2.68163 -0.00002 0.00000 -0.00003 -0.00003 2.68161 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.49519 0.00000 0.00001 0.00001 0.00001 2.49520 R9 2.57327 -0.00000 -0.00000 -0.00000 -0.00000 2.57327 R10 2.50332 0.00000 -0.00000 0.00000 0.00000 2.50332 R11 2.55506 0.00000 -0.00001 0.00000 -0.00001 2.55505 R12 2.72410 0.00000 0.00000 0.00001 0.00001 2.72412 R13 2.53631 0.00000 0.00000 0.00000 0.00000 2.53631 R14 2.54283 -0.00000 -0.00000 0.00000 0.00000 2.54283 R15 2.20825 -0.00000 -0.00000 -0.00000 -0.00000 2.20825 R16 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R17 2.04160 0.00000 0.00000 0.00000 0.00001 2.04160 R18 2.92813 0.00001 -0.00001 0.00003 0.00002 2.92815 R19 2.05741 0.00000 0.00001 -0.00000 0.00001 2.05742 R20 2.06652 0.00001 0.00000 0.00001 0.00001 2.06653 R21 2.95306 0.00001 0.00001 0.00003 0.00003 2.95309 R22 2.78883 0.00000 -0.00002 -0.00000 -0.00002 2.78881 R23 2.63810 -0.00000 0.00000 -0.00000 0.00000 2.63810 R24 2.63563 -0.00001 -0.00000 -0.00001 -0.00001 2.63562 R25 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.64139 -0.00000 -0.00000 -0.00000 -0.00001 2.64139 R28 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59563 R29 2.05630 0.00000 0.00000 0.00000 0.00001 2.05630 R30 2.58193 0.00001 0.00001 0.00001 0.00001 2.58194 R31 2.61159 0.00000 -0.00001 0.00001 0.00000 2.61160 R32 2.05003 0.00000 0.00001 0.00000 0.00001 2.05004 R33 2.64265 -0.00000 0.00000 -0.00000 -0.00000 2.64265 R34 2.04375 0.00000 0.00000 0.00000 0.00001 2.04376 R35 2.76989 0.00000 -0.00001 0.00000 -0.00001 2.76989 R36 2.65055 0.00000 -0.00000 0.00000 0.00000 2.65055 R37 2.65145 -0.00000 -0.00000 -0.00000 -0.00001 2.65144 R38 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61639 R39 2.05147 0.00001 0.00000 0.00000 0.00001 2.05148 R40 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65191 R41 2.04962 0.00000 0.00000 0.00001 0.00001 2.04962 R42 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R43 2.69310 0.00000 0.00000 0.00000 0.00001 2.69311 R44 2.61570 0.00000 0.00000 0.00000 0.00001 2.61571 R45 2.04995 0.00000 0.00000 0.00000 0.00001 2.04996 R46 2.04949 0.00000 0.00000 0.00001 0.00001 2.04950 A1 1.54809 0.00000 -0.00000 0.00001 0.00001 1.54810 A2 1.88783 0.00000 0.00000 0.00001 0.00001 1.88784 A3 1.78214 -0.00000 -0.00001 -0.00000 -0.00001 1.78213 A4 1.77372 0.00000 -0.00001 0.00001 0.00001 1.77373 A5 1.91525 -0.00000 0.00001 -0.00001 -0.00001 1.91524 A6 2.10092 0.00001 0.00001 0.00002 0.00002 2.10094 A7 2.25809 -0.00000 -0.00002 -0.00001 -0.00002 2.25806 A8 1.95551 0.00000 -0.00001 0.00001 -0.00000 1.95551 A9 2.02341 -0.00000 0.00000 -0.00001 -0.00000 2.02341 A10 2.14607 -0.00000 -0.00000 -0.00000 -0.00001 2.14606 A11 2.11366 0.00000 0.00000 0.00001 0.00001 2.11367 A12 1.93008 0.00000 0.00000 0.00001 0.00001 1.93009 A13 2.21750 -0.00000 0.00001 -0.00000 0.00000 2.21750 A14 2.13560 0.00000 -0.00001 -0.00001 -0.00001 2.13559 A15 1.94778 0.00001 -0.00000 0.00003 0.00002 1.94781 A16 1.88034 -0.00000 0.00001 -0.00002 -0.00001 1.88033 A17 1.91363 -0.00000 -0.00002 0.00000 -0.00001 1.91361 A18 1.92522 -0.00000 0.00001 -0.00001 0.00000 1.92523 A19 1.88391 -0.00000 -0.00000 0.00000 -0.00000 1.88391 A20 1.91301 0.00000 -0.00000 0.00000 -0.00000 1.91300 A21 1.81948 0.00000 0.00001 0.00001 0.00002 1.81950 A22 1.93833 -0.00000 0.00002 -0.00003 -0.00001 1.93832 A23 1.95606 0.00000 -0.00002 0.00003 0.00001 1.95607 A24 1.89784 -0.00000 0.00001 -0.00002 -0.00001 1.89784 A25 1.94182 -0.00000 -0.00001 -0.00002 -0.00002 1.94179 A26 1.90842 0.00000 -0.00002 0.00002 0.00001 1.90843 A27 2.09078 -0.00001 0.00002 -0.00003 -0.00001 2.09076 A28 2.11363 0.00000 -0.00001 0.00001 0.00000 2.11363 A29 2.07191 0.00001 -0.00000 0.00002 0.00002 2.07193 A30 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A31 2.12306 -0.00000 0.00002 -0.00001 0.00001 2.12307 A32 2.07523 0.00000 -0.00002 0.00002 -0.00000 2.07523 A33 2.06997 0.00000 -0.00001 0.00000 -0.00000 2.06997 A34 2.08749 -0.00000 0.00000 -0.00001 -0.00000 2.08749 A35 2.12476 0.00000 0.00000 0.00000 0.00000 2.12477 A36 2.04674 -0.00000 0.00000 -0.00001 -0.00000 2.04674 A37 2.07900 0.00000 -0.00000 0.00001 0.00001 2.07901 A38 2.15636 -0.00000 -0.00000 -0.00000 -0.00001 2.15635 A39 2.13535 0.00000 -0.00001 0.00002 0.00001 2.13536 A40 2.06645 0.00001 -0.00001 0.00003 0.00002 2.06646 A41 2.11247 0.00000 0.00000 0.00000 0.00001 2.11248 A42 2.10239 -0.00001 0.00001 -0.00003 -0.00002 2.10237 A43 2.23420 0.00000 -0.00001 0.00002 0.00001 2.23421 A44 2.04397 -0.00000 0.00000 -0.00001 -0.00000 2.04397 A45 2.00486 -0.00000 0.00000 -0.00001 -0.00001 2.00485 A46 1.96519 -0.00000 0.00001 -0.00001 -0.00000 1.96518 A47 2.18487 0.00000 -0.00002 0.00001 -0.00000 2.18487 A48 2.13179 -0.00000 0.00001 -0.00000 0.00001 2.13179 A49 1.95042 -0.00000 0.00000 -0.00001 -0.00000 1.95042 A50 2.09960 0.00000 0.00001 0.00000 0.00001 2.09961 A51 2.23312 0.00000 -0.00001 0.00000 -0.00001 2.23311 A52 2.00540 0.00000 -0.00000 -0.00000 -0.00000 2.00540 A53 2.09408 -0.00000 0.00001 -0.00000 0.00000 2.09408 A54 2.18369 0.00000 -0.00001 0.00000 -0.00000 2.18369 A55 2.12210 0.00000 -0.00001 0.00000 -0.00001 2.12209 A56 2.08571 0.00000 0.00001 -0.00000 0.00000 2.08572 A57 2.07537 -0.00000 0.00001 -0.00000 0.00000 2.07538 A58 2.10862 0.00000 -0.00000 0.00000 -0.00000 2.10862 A59 2.10123 -0.00000 -0.00000 -0.00000 -0.00001 2.10122 A60 2.07333 0.00000 0.00001 0.00000 0.00001 2.07334 A61 2.09175 0.00000 -0.00000 -0.00000 -0.00000 2.09174 A62 2.10239 0.00000 -0.00000 0.00000 0.00000 2.10239 A63 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A64 2.09029 -0.00000 0.00001 -0.00000 0.00000 2.09029 A65 2.09480 0.00000 -0.00000 0.00000 -0.00000 2.09479 A66 2.09810 0.00000 -0.00000 0.00000 -0.00000 2.09810 A67 2.09273 0.00000 -0.00000 0.00000 -0.00000 2.09273 A68 2.08830 -0.00000 0.00000 -0.00000 0.00000 2.08830 A69 2.10215 -0.00000 0.00000 -0.00000 0.00000 2.10216 A70 2.10761 -0.00000 -0.00000 -0.00000 -0.00000 2.10761 A71 2.07303 0.00000 0.00001 0.00000 0.00001 2.07304 A72 2.10254 0.00000 -0.00000 -0.00000 -0.00000 2.10254 A73 3.14034 -0.00000 -0.00000 0.00000 0.00000 3.14034 A74 3.14147 0.00001 -0.00014 0.00048 0.00035 3.14181 D1 -0.01360 0.00000 0.00003 -0.00005 -0.00002 -0.01362 D2 3.07310 0.00000 0.00003 -0.00004 -0.00001 3.07309 D3 0.00467 -0.00000 -0.00004 0.00006 0.00001 0.00468 D4 3.13723 -0.00000 -0.00009 0.00000 -0.00009 3.13714 D5 -2.98123 -0.00000 0.00016 -0.00018 -0.00002 -2.98125 D6 -0.94037 -0.00001 0.00019 -0.00021 -0.00002 -0.94040 D7 1.19988 -0.00000 0.00017 -0.00018 -0.00001 1.19986 D8 0.00398 0.00001 -0.00009 0.00017 0.00008 0.00406 D9 3.13584 -0.00000 -0.00000 0.00000 0.00000 3.13584 D10 -0.01329 -0.00000 0.00005 -0.00011 -0.00006 -0.01335 D11 3.13165 -0.00000 0.00002 -0.00005 -0.00003 3.13163 D12 -0.01457 0.00000 -0.00005 0.00007 0.00002 -0.01455 D13 -3.02594 0.00000 -0.00003 0.00009 0.00006 -3.02588 D14 0.00658 -0.00001 0.00009 -0.00015 -0.00007 0.00651 D15 -3.12548 0.00000 0.00000 0.00001 0.00001 -3.12546 D16 0.01856 0.00000 -0.00000 0.00003 0.00003 0.01859 D17 -3.12620 -0.00000 0.00003 -0.00003 -0.00001 -3.12620 D18 3.01470 0.00000 -0.00003 0.00001 -0.00001 3.01469 D19 -0.13006 -0.00000 0.00000 -0.00005 -0.00004 -0.13010 D20 1.71458 0.00000 -0.00007 0.00002 -0.00005 1.71453 D21 -0.40132 0.00000 -0.00010 0.00003 -0.00007 -0.40139 D22 -2.48219 0.00000 -0.00009 0.00004 -0.00005 -2.48224 D23 -1.26821 0.00000 -0.00005 0.00004 -0.00001 -1.26822 D24 2.89907 0.00000 -0.00007 0.00005 -0.00002 2.89904 D25 0.81820 0.00000 -0.00006 0.00006 -0.00001 0.81819 D26 0.01896 -0.00000 -0.00001 0.00003 0.00003 0.01898 D27 -3.06965 -0.00000 -0.00001 0.00002 0.00001 -3.06963 D28 -0.01573 -0.00000 -0.00003 0.00001 -0.00002 -0.01575 D29 3.13247 0.00000 0.00002 -0.00001 0.00002 3.13249 D30 1.18954 -0.00000 -0.00000 0.00001 0.00001 1.18955 D31 -0.87919 0.00000 -0.00003 0.00005 0.00002 -0.87917 D32 -2.98204 0.00000 -0.00002 0.00004 0.00003 -2.98201 D33 -3.00403 -0.00000 0.00002 -0.00000 0.00002 -3.00401 D34 1.21042 0.00000 -0.00001 0.00004 0.00003 1.21045 D35 -0.89242 0.00000 0.00000 0.00003 0.00004 -0.89239 D36 -0.91435 -0.00000 0.00002 -0.00001 0.00002 -0.91434 D37 -2.98309 0.00000 -0.00001 0.00003 0.00002 -2.98307 D38 1.19725 0.00000 0.00001 0.00003 0.00003 1.19728 D39 -0.09212 0.00000 -0.00002 0.00005 0.00002 -0.09210 D40 -3.10645 0.00000 -0.00001 0.00000 -0.00000 -3.10645 D41 1.90016 0.00000 0.00001 0.00003 0.00004 1.90019 D42 -1.11416 0.00000 0.00002 -0.00002 0.00001 -1.11416 D43 -2.25968 -0.00000 -0.00000 0.00001 0.00001 -2.25967 D44 1.00918 -0.00000 0.00001 -0.00003 -0.00002 1.00916 D45 0.21292 0.00000 -0.00022 0.00015 -0.00007 0.21284 D46 -2.94872 0.00000 -0.00018 0.00012 -0.00007 -2.94879 D47 -1.81654 0.00000 -0.00022 0.00013 -0.00009 -1.81664 D48 1.30501 -0.00000 -0.00018 0.00010 -0.00009 1.30492 D49 2.37005 0.00000 -0.00022 0.00014 -0.00008 2.36997 D50 -0.79159 0.00000 -0.00018 0.00011 -0.00007 -0.79166 D51 -3.03494 0.00000 -0.00001 0.00000 -0.00001 -3.03495 D52 0.03820 0.00000 -0.00001 0.00001 -0.00000 0.03820 D53 -0.01759 0.00000 -0.00003 0.00005 0.00002 -0.01757 D54 3.05556 0.00000 -0.00003 0.00005 0.00002 3.05558 D55 -0.00884 -0.00000 0.00005 -0.00007 -0.00002 -0.00887 D56 3.06754 -0.00000 0.00003 -0.00000 0.00002 3.06757 D57 -3.02451 -0.00000 0.00006 -0.00011 -0.00005 -3.02456 D58 0.05188 -0.00000 0.00004 -0.00004 -0.00000 0.05188 D59 -3.13607 0.00000 -0.00001 0.00000 -0.00001 -3.13608 D60 -0.04173 -0.00000 -0.00001 -0.00001 -0.00002 -0.04175 D61 0.07208 0.00000 -0.00000 -0.00001 -0.00001 0.07207 D62 -3.11677 0.00000 -0.00001 -0.00001 -0.00002 -3.11679 D63 -3.12391 -0.00000 0.00003 -0.00004 -0.00001 -3.12392 D64 0.06592 -0.00000 0.00003 -0.00003 -0.00000 0.06592 D65 0.06540 -0.00000 0.00003 -0.00004 -0.00000 0.06540 D66 -3.02795 -0.00000 0.00004 -0.00003 0.00001 -3.02794 D67 -0.03055 0.00000 -0.00002 0.00004 0.00002 -0.03053 D68 3.06048 0.00000 -0.00002 0.00003 0.00001 3.06049 D69 3.04701 0.00000 -0.00004 0.00007 0.00003 3.04703 D70 -0.02764 0.00000 -0.00002 -0.00000 -0.00002 -0.02766 D71 0.03848 0.00000 0.00001 -0.00001 0.00000 0.03848 D72 3.12021 -0.00000 0.00001 0.00000 0.00002 3.12023 D73 -3.08345 0.00000 -0.00002 0.00002 -0.00000 -3.08345 D74 -0.00172 0.00000 -0.00002 0.00003 0.00001 -0.00171 D75 0.00510 0.00000 0.00005 -0.00005 0.00000 0.00510 D76 3.13969 0.00000 -0.00000 -0.00004 -0.00004 3.13965 D77 -3.12661 0.00000 0.00010 0.00001 0.00011 -3.12650 D78 0.00799 0.00000 0.00005 0.00002 0.00007 0.00806 D79 -3.10725 0.00000 0.00066 0.00016 0.00082 -3.10643 D80 0.03257 0.00000 0.00065 0.00015 0.00080 0.03338 D81 0.04167 0.00000 0.00072 0.00015 0.00086 0.04253 D82 -3.10169 0.00000 0.00071 0.00014 0.00084 -3.10085 D83 3.14128 0.00000 0.00001 -0.00000 0.00001 3.14129 D84 0.00362 0.00000 0.00007 0.00001 0.00009 0.00370 D85 0.00145 0.00000 0.00002 0.00001 0.00003 0.00148 D86 -3.13621 0.00000 0.00008 0.00002 0.00010 -3.13611 D87 -3.14121 -0.00000 -0.00001 0.00000 -0.00001 -3.14122 D88 0.00036 -0.00000 -0.00001 0.00000 -0.00001 0.00036 D89 -0.00134 -0.00000 -0.00002 -0.00001 -0.00003 -0.00137 D90 3.14023 -0.00000 -0.00002 -0.00000 -0.00002 3.14021 D91 -0.00063 0.00000 -0.00001 0.00001 -0.00000 -0.00064 D92 -3.14070 0.00000 0.00002 -0.00000 0.00001 -3.14068 D93 3.13710 -0.00000 -0.00007 -0.00001 -0.00008 3.13702 D94 -0.00297 -0.00000 -0.00005 -0.00001 -0.00006 -0.00302 D95 -0.00032 -0.00000 -0.00000 -0.00002 -0.00002 -0.00034 D96 -3.14085 -0.00000 0.00001 -0.00002 -0.00002 -3.14087 D97 3.13975 -0.00000 -0.00003 -0.00001 -0.00004 3.13972 D98 -0.00078 -0.00000 -0.00001 -0.00002 -0.00003 -0.00081 D99 0.00043 0.00000 0.00000 0.00001 0.00002 0.00045 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 3.14096 0.00000 -0.00001 0.00002 0.00001 3.14098 D102 -0.00052 0.00000 -0.00001 0.00001 -0.00000 -0.00052 D103 0.00041 -0.00000 0.00001 -0.00000 0.00001 0.00042 D104 -3.14116 -0.00000 0.00001 -0.00001 0.00000 -3.14116 D105 -3.14130 0.00000 0.00001 0.00001 0.00002 -3.14127 D106 0.00032 0.00000 0.00001 0.00001 0.00002 0.00033 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002702 0.000006 NO RMS Displacement 0.000452 0.000004 NO Predicted change in Energy=-9.647975D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.202232 5.351350 7.781619 2 9 0 0.040130 7.359703 1.084892 3 9 0 2.842225 10.170538 4.825645 4 8 0 2.579257 5.935109 5.057584 5 1 0 1.628015 5.763641 5.063461 6 7 0 4.922231 6.181983 1.627110 7 7 0 4.781211 8.222762 2.626564 8 7 0 4.643140 7.223562 3.541334 9 7 0 1.785653 7.729985 8.792480 10 7 0 0.048550 9.112268 16.070182 11 6 0 4.949322 7.537156 1.505620 12 6 0 4.716859 6.024018 2.921842 13 6 0 4.292953 7.528045 4.906140 14 6 0 2.776842 7.336417 5.162392 15 6 0 1.980235 8.100093 4.055921 16 6 0 1.297685 7.382207 3.072233 17 6 0 0.700067 8.066384 2.021876 18 6 0 0.720569 9.461993 1.947096 19 6 0 1.425715 10.133829 2.915623 20 6 0 2.058340 9.487774 3.939923 21 6 0 2.388891 7.853530 6.489041 22 6 0 2.105707 7.132956 7.633810 23 6 0 1.822592 5.506053 9.427816 24 6 0 1.637263 6.843049 9.793474 25 6 0 1.297779 7.309356 11.140976 26 6 0 1.176018 6.418717 12.217661 27 6 0 0.854967 6.876738 13.484181 28 6 0 0.648441 8.247996 13.699452 29 6 0 0.769149 9.147401 12.628634 30 6 0 1.090404 8.678580 11.366516 31 6 0 0.318685 8.723618 15.001774 32 1 0 5.106611 8.040057 0.561583 33 1 0 4.618335 5.090222 3.456180 34 1 0 1.274424 6.299266 3.072218 35 1 0 0.149443 9.958828 1.165409 36 1 0 2.330289 8.930883 6.601907 37 1 0 1.742054 4.627987 10.054055 38 1 0 1.336331 5.355037 12.071362 39 1 0 0.763116 6.182973 14.312819 40 1 0 0.609609 10.207066 12.797234 41 1 0 1.186384 9.365463 10.532714 42 1 0 4.581551 8.559723 5.100321 43 1 0 4.835725 6.861680 5.582329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318081 0.000000 3 F 5.689635 5.453968 0.000000 4 O 2.811278 4.925334 4.249919 0.000000 5 H 2.808575 4.571411 4.577292 0.966590 0.000000 6 N 6.779847 5.051331 5.519567 4.161566 4.778637 7 N 6.439777 5.059592 3.519866 3.998977 4.682775 8 N 5.238628 5.219228 3.684755 2.866834 3.679567 9 N 2.617877 7.911439 4.775817 4.219103 4.218642 10 N 9.353242 15.087427 11.634611 11.737807 11.612748 11 C 7.191134 4.930382 4.732560 4.560725 5.180219 12 C 5.513009 5.199061 4.932783 3.023019 3.767663 13 C 4.168632 5.719858 3.015602 2.344597 3.199963 14 C 3.336317 4.910819 2.854806 1.419045 1.950183 15 C 4.635266 3.624803 2.371128 2.459535 2.568696 16 C 5.207773 2.351909 3.637973 2.770946 2.587250 17 C 6.542365 1.346423 4.108214 4.158030 3.926188 18 C 7.289332 2.371923 3.645477 5.056557 4.920670 19 C 6.866804 3.600999 2.378241 4.852618 4.873671 20 C 5.647065 4.093050 1.365704 3.760579 3.913654 21 C 2.822499 5.913152 2.888066 2.401176 2.641751 22 C 1.790331 6.870687 4.201804 2.880283 2.951256 23 C 1.696474 8.730267 6.631520 4.455957 4.376278 24 C 2.567473 8.868887 6.099462 4.913284 4.851622 25 C 3.992130 10.134546 7.103174 6.366977 6.279688 26 C 4.676629 11.230059 8.455430 7.312294 7.198334 27 C 6.054845 12.435416 9.474627 8.652593 8.529075 28 C 6.769459 12.660420 9.340948 9.152015 9.039465 29 C 6.321178 11.704072 8.138249 8.421170 8.331827 30 C 5.015786 10.418939 6.933816 7.038887 6.965228 31 C 8.188442 13.986331 10.583735 10.572269 10.452075 32 H 8.233680 5.138674 5.277179 5.570669 6.127773 33 H 4.961367 5.633251 5.553342 2.726934 3.461048 34 H 4.892630 2.568555 4.529818 2.403514 2.092121 35 H 8.319678 2.602669 4.548981 6.102733 5.914439 36 H 3.771098 6.176641 2.225743 3.379583 3.590464 37 H 2.428783 9.529150 7.698475 5.232036 5.119448 38 H 4.376265 11.242835 8.829336 7.146637 7.025861 39 H 6.739379 13.299829 10.499040 9.434997 9.299168 40 H 7.160365 12.066927 8.278414 9.057114 8.977329 41 H 4.971275 9.726166 5.996715 6.609423 6.563604 42 H 4.810839 6.179662 2.386509 3.301455 4.067285 43 H 3.748768 6.593383 3.936388 2.495103 3.429915 6 7 8 9 10 6 N 0.000000 7 N 2.276746 0.000000 8 N 2.197050 1.361715 0.000000 9 N 7.973516 6.872752 5.999686 0.000000 10 N 15.522296 14.280062 13.477741 7.608757 0.000000 11 C 1.360877 1.324701 2.082359 7.946340 15.447492 12 C 1.320402 2.219415 1.352076 6.779874 14.290180 13 C 3.599988 2.432590 1.441540 4.629360 12.048259 14 C 4.293440 3.351645 2.474598 3.783502 11.383194 15 C 4.270083 3.146995 2.850292 4.754979 12.210584 16 C 4.082433 3.611109 3.381907 5.751546 13.171945 17 C 4.640418 4.128661 4.308935 6.865328 14.102242 18 C 5.339927 4.299556 4.789439 7.140976 14.143389 19 C 5.431664 3.872348 4.383262 6.359675 13.265843 20 C 4.947649 3.277071 3.459295 5.168316 12.301360 21 C 5.731514 4.558317 3.763971 2.384322 9.942830 22 C 6.702060 5.780875 4.816133 1.342160 8.906286 23 C 8.421143 7.898795 6.749518 2.313199 7.763572 24 C 8.827090 7.946862 6.947614 1.345609 6.860789 25 C 10.243108 9.244664 8.303816 2.435238 5.395196 26 C 11.236099 10.403900 9.378025 3.717922 4.834079 27 C 12.554499 11.623899 10.645692 4.858628 3.512165 28 C 12.972091 11.819022 10.963323 5.063592 2.593684 29 C 12.127462 10.816331 10.064194 4.214075 3.516354 30 C 10.759736 9.498241 8.716219 2.829994 4.837150 31 C 14.371297 13.164757 12.340696 6.457138 1.168554 32 H 2.149833 2.098431 3.124162 8.881023 16.347791 33 H 2.151695 3.244626 2.135182 6.593067 14.006171 34 H 3.925377 4.024425 3.524576 5.918590 13.355254 35 H 6.103871 5.157730 5.772349 8.112776 14.929136 36 H 6.246857 4.723538 4.198968 2.556833 9.741019 37 H 9.140123 8.793550 7.587414 3.349010 7.692237 38 H 11.073614 10.454437 9.337438 4.073491 5.636109 39 H 13.350110 12.524950 11.496186 5.823485 3.489943 40 H 12.632168 11.170598 10.528170 4.853562 3.496507 41 H 10.168622 8.759895 8.088035 2.462179 5.658827 42 H 4.222902 2.504572 2.054157 4.705055 11.882392 43 H 4.014128 3.254545 2.081756 4.512423 11.746372 11 12 13 14 15 11 C 0.000000 12 C 2.085499 0.000000 13 C 3.463299 2.525714 0.000000 14 C 4.258163 3.241315 1.549509 0.000000 15 C 3.954290 3.617365 2.529580 1.562710 0.000000 16 C 3.976524 3.682126 3.515127 2.561009 1.396022 17 C 4.313093 4.595195 4.638708 3.835191 2.403603 18 C 4.667146 5.360982 5.025736 4.368577 2.808678 19 C 4.598546 5.265188 4.355837 3.833931 2.396634 20 C 4.253060 4.483505 3.125317 2.576629 1.394710 21 C 5.611630 4.635888 2.497392 1.475774 2.479489 22 C 6.767883 5.500046 3.518569 2.568993 3.708421 23 C 8.755742 7.139522 5.535042 4.738635 5.967508 24 C 8.952097 7.574566 5.604279 4.794681 5.883647 25 C 10.306587 8.994241 6.920410 6.158881 7.161634 26 C 11.412123 9.955179 8.025224 7.292573 8.371845 27 C 12.676191 11.278491 9.264272 8.553191 9.573657 28 C 12.949611 11.732646 9.545844 8.845477 9.736182 29 C 11.991171 10.934430 8.641552 7.940734 8.720951 30 C 10.650416 9.566107 7.301815 6.567848 7.387235 31 C 14.317705 13.136078 10.915403 10.236225 11.088788 32 H 1.081136 3.128440 4.449649 5.204842 4.689161 33 H 3.146700 1.080370 2.855037 3.368626 4.047046 34 H 4.182281 3.456694 3.739610 2.775206 2.169981 35 H 5.386937 6.279258 6.088551 5.454920 3.893811 36 H 5.896945 5.261983 2.948836 2.194069 2.700888 37 H 9.582567 7.852824 6.435717 5.686365 6.934686 38 H 11.377621 9.776975 8.050092 7.330402 8.496895 39 H 13.541879 12.058678 10.136793 9.440118 10.505269 40 H 12.387981 11.484370 9.111177 8.439688 9.095521 41 H 9.949414 9.030774 6.684700 5.957092 6.646819 42 H 3.755367 3.345725 1.088740 2.181124 2.840576 43 H 4.133851 2.791773 1.093561 2.154233 3.466613 16 17 18 19 20 16 C 0.000000 17 C 1.388702 0.000000 18 C 2.434030 1.397761 0.000000 19 C 2.759046 2.366363 1.373550 0.000000 20 C 2.401020 2.746663 2.400344 1.366305 0.000000 21 C 3.617659 4.780481 5.098992 4.347043 3.045985 22 C 4.639290 5.860112 6.299344 5.632842 4.380892 23 C 6.647475 7.916015 8.533761 7.998904 6.784295 24 C 6.751377 7.922917 8.322550 7.627504 6.437076 25 C 8.069072 9.169968 9.460150 8.697726 7.561688 26 C 9.196845 10.339021 10.721635 10.019596 8.872348 27 C 10.433607 11.524915 11.823956 11.073789 9.967873 28 C 10.682177 11.679102 11.815112 10.975039 9.938475 29 C 9.732423 10.661927 10.686280 9.785024 8.790425 30 C 8.397540 9.372803 9.459174 8.581828 7.532993 31 C 12.044574 13.002121 13.081717 12.218398 11.223854 32 H 4.609127 4.642282 4.814449 4.845037 4.775042 33 H 4.053064 5.125192 6.048330 5.993579 5.111364 34 H 1.083191 2.134435 3.402278 3.840740 3.396178 35 H 3.404910 2.148969 1.088148 2.173189 3.400545 36 H 3.990397 4.937779 4.953841 3.981711 2.733175 37 H 7.518580 8.799103 9.493884 9.020620 7.816661 38 H 9.224708 10.428250 10.942897 10.328232 9.149925 39 H 11.317009 12.434568 12.793158 12.080744 10.963407 40 H 10.150316 10.986311 10.876255 9.915524 9.003786 41 H 7.720393 8.623136 8.598787 7.659487 6.651328 42 H 4.035277 4.978566 5.065975 4.148495 2.928207 43 H 4.369125 5.588542 6.075447 5.426457 4.160257 21 22 23 24 25 21 C 0.000000 22 C 1.381997 0.000000 23 C 3.803648 2.438324 0.000000 24 C 3.536282 2.228819 1.398432 0.000000 25 C 4.809069 3.603342 2.542096 1.465760 0.000000 26 C 6.028833 4.731400 3.005703 2.503894 1.402610 27 C 7.227657 5.988058 4.389667 3.772856 2.423603 28 C 7.427974 6.337109 5.209968 4.267120 2.801515 29 C 6.480144 5.549112 4.961290 3.755236 2.423012 30 C 5.114346 4.165679 3.789404 2.478445 1.403084 31 C 8.803944 7.746647 6.609347 5.692238 4.226644 32 H 6.523462 7.735933 9.788567 9.934637 11.267861 33 H 4.669533 5.285703 6.606779 7.219452 8.660643 34 H 3.915668 4.711071 6.428320 6.752972 8.131770 35 H 6.147233 7.324803 9.533835 9.293288 10.385101 36 H 1.084833 2.085139 4.469114 3.876266 4.929358 37 H 4.850964 3.502099 1.081509 2.232797 2.927203 38 H 6.205856 4.841983 2.692135 2.737428 2.164825 39 H 8.163664 6.878530 5.044201 4.650195 3.408107 40 H 6.964070 6.192690 5.909639 4.625501 3.407857 41 H 4.481435 3.772650 4.064555 2.666897 2.147083 42 H 2.689797 3.818905 5.971931 5.800128 6.988282 43 H 2.791575 3.425663 5.069957 5.288124 6.604244 26 27 28 29 30 26 C 0.000000 27 C 1.384533 0.000000 28 C 2.412531 1.403333 0.000000 29 C 2.789293 2.428010 1.403620 0.000000 30 C 2.416352 2.790443 2.413157 1.384175 0.000000 31 C 3.714683 2.449827 1.425131 2.452408 3.716542 32 H 12.407355 13.653693 13.875234 12.870646 11.544878 33 H 9.506734 10.858885 11.430495 10.742944 9.375287 34 H 9.146752 10.436398 10.822547 9.984602 8.630781 35 H 11.650688 12.718066 12.660102 11.508605 10.324100 36 H 6.259393 7.332242 7.325987 6.229404 4.929753 37 H 2.865013 4.196375 5.252559 5.291512 4.307494 38 H 1.085596 2.131512 3.390145 3.874825 3.406350 39 H 2.148430 1.084614 2.157242 3.409450 3.875032 40 H 3.874056 3.409279 2.157188 1.084790 2.148113 41 H 3.394475 3.874886 3.400933 2.148142 1.084548 42 H 8.175456 9.327860 9.461056 8.459035 7.174080 43 H 7.590606 8.847934 9.238123 8.450561 7.126386 31 32 33 34 35 31 C 0.000000 32 H 15.228612 0.000000 33 H 12.844816 4.161566 0.000000 34 H 12.210865 4.900948 3.576444 0.000000 35 H 13.892422 5.349749 6.994423 4.277137 0.000000 36 H 8.639865 6.707239 5.466391 4.527579 5.947124 37 H 6.578760 10.633414 7.212393 7.194297 10.486292 38 H 4.579329 12.405618 9.222962 9.048756 11.897202 39 H 2.669655 14.539987 11.572529 11.252825 13.692629 40 H 2.673061 13.214769 11.380126 10.501848 11.643570 41 H 4.597539 10.795756 8.951721 8.066494 9.443185 42 H 10.781357 4.598466 3.839529 4.489984 6.089714 43 H 10.611146 5.164285 2.775937 4.393157 7.145821 36 37 38 39 40 36 H 0.000000 37 H 5.547816 0.000000 38 H 6.609808 2.182370 0.000000 39 H 8.334579 4.638250 2.457271 0.000000 40 H 6.555261 6.319303 4.959556 4.302777 0.000000 41 H 4.116870 4.793909 4.298073 4.959495 2.483750 42 H 2.731428 6.932587 8.330478 10.251805 8.816605 43 H 3.405635 5.878480 7.524845 9.657549 9.005916 41 42 43 41 H 0.000000 42 H 6.456568 0.000000 43 H 6.640251 1.783335 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): 0.3458296 0.0570057 0.0542782 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 2809.9277195695 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.000742 0.000377 -0.000181 Rot= 1.000000 -0.000006 0.000001 0.000027 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= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2537. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1888 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1766 1271. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60468750 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 0.000006309 -0.000000783 -0.000001424 2 9 -0.000002311 -0.000005031 -0.000004223 3 9 -0.000002199 0.000000599 -0.000001465 4 8 0.000012029 0.000016738 -0.000012243 5 1 -0.000007848 -0.000003175 0.000006249 6 7 0.000004218 0.000003034 0.000006156 7 7 0.000007350 0.000000200 0.000004864 8 7 0.000000228 0.000008238 -0.000001830 9 7 0.000001272 -0.000000213 0.000003798 10 7 -0.000008990 0.000000459 -0.000004239 11 6 -0.000004800 -0.000005900 0.000001290 12 6 0.000001854 -0.000004393 -0.000002787 13 6 0.000004828 0.000000600 -0.000002226 14 6 -0.000007874 -0.000025606 0.000011128 15 6 -0.000000867 0.000012315 -0.000016145 16 6 0.000000039 -0.000008233 -0.000000958 17 6 0.000006731 0.000003726 0.000008557 18 6 -0.000000840 -0.000004154 -0.000000589 19 6 -0.000003470 -0.000006210 -0.000006184 20 6 0.000004379 -0.000005443 0.000007963 21 6 0.000000076 0.000007054 0.000003031 22 6 -0.000001177 -0.000000102 -0.000001822 23 6 -0.000006122 0.000001002 0.000006213 24 6 0.000004062 0.000000448 -0.000004913 25 6 -0.000001302 0.000000049 -0.000000389 26 6 -0.000000850 0.000005354 0.000005556 27 6 -0.000000960 0.000000768 -0.000006555 28 6 -0.000007543 0.000003067 -0.000001357 29 6 -0.000002639 -0.000003614 -0.000001925 30 6 -0.000003542 0.000002640 0.000001401 31 6 0.000008258 0.000005025 0.000003925 32 1 0.000001696 0.000000015 0.000000043 33 1 0.000002571 -0.000001767 0.000000862 34 1 0.000004037 -0.000002353 0.000002495 35 1 0.000002234 -0.000001601 -0.000003005 36 1 -0.000002937 -0.000000801 -0.000001332 37 1 0.000000093 0.000000539 0.000002258 38 1 0.000001282 -0.000000684 -0.000000399 39 1 -0.000001604 0.000000919 0.000001878 40 1 -0.000003781 0.000003422 -0.000001196 41 1 -0.000001486 0.000001113 -0.000001832 42 1 -0.000003084 0.000003131 -0.000000133 43 1 0.000002683 -0.000000393 0.000001507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025606 RMS 0.000005256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014470 RMS 0.000002445 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= -1.11D-08 DEPred=-9.65D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.75D-03 DXMaxT set to 2.77D-01 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00596 0.00975 0.01026 0.01167 Eigenvalues --- 0.01263 0.01533 0.01571 0.01681 0.01792 Eigenvalues --- 0.01808 0.01829 0.01998 0.02040 0.02047 Eigenvalues --- 0.02095 0.02119 0.02127 0.02137 0.02169 Eigenvalues --- 0.02173 0.02188 0.02200 0.02207 0.02213 Eigenvalues --- 0.02228 0.02268 0.02300 0.02326 0.02358 Eigenvalues --- 0.02449 0.02470 0.02481 0.03370 0.04566 Eigenvalues --- 0.05116 0.05501 0.06002 0.07098 0.07313 Eigenvalues --- 0.08277 0.08432 0.09403 0.12730 0.14660 Eigenvalues --- 0.15729 0.15972 0.15989 0.15999 0.16002 Eigenvalues --- 0.16003 0.16010 0.16018 0.16031 0.16168 Eigenvalues --- 0.17029 0.17359 0.20747 0.22061 0.22460 Eigenvalues --- 0.22957 0.23394 0.23644 0.23682 0.23819 Eigenvalues --- 0.23941 0.24194 0.24812 0.24921 0.24977 Eigenvalues --- 0.25007 0.25084 0.25491 0.26009 0.26123 Eigenvalues --- 0.26592 0.28023 0.30873 0.32991 0.34084 Eigenvalues --- 0.34385 0.34589 0.34846 0.35004 0.35047 Eigenvalues --- 0.35140 0.35174 0.35303 0.35444 0.35608 Eigenvalues --- 0.35755 0.36200 0.36852 0.37745 0.38813 Eigenvalues --- 0.39923 0.40890 0.41445 0.41798 0.42293 Eigenvalues --- 0.43860 0.44120 0.44372 0.45187 0.45461 Eigenvalues --- 0.46309 0.46486 0.46654 0.47170 0.49059 Eigenvalues --- 0.49256 0.50346 0.51018 0.51308 0.52215 Eigenvalues --- 0.53240 0.53576 0.53769 0.54921 0.55883 Eigenvalues --- 0.59156 0.67869 1.22457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.29249592D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.64783 -1.64783 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00085126 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38323 0.00000 -0.00002 0.00001 -0.00001 3.38322 R2 3.20587 0.00001 -0.00001 0.00001 -0.00001 3.20587 R3 2.54437 0.00001 0.00002 0.00000 0.00002 2.54439 R4 2.58081 -0.00000 -0.00005 -0.00000 -0.00005 2.58075 R5 1.82659 0.00001 0.00002 -0.00000 0.00002 1.82661 R6 2.68161 -0.00001 -0.00004 -0.00001 -0.00006 2.68155 R7 2.57168 -0.00000 -0.00000 0.00000 -0.00000 2.57168 R8 2.49520 -0.00000 0.00002 -0.00000 0.00001 2.49521 R9 2.57327 -0.00000 -0.00001 -0.00000 -0.00001 2.57326 R10 2.50332 0.00000 0.00001 -0.00000 0.00000 2.50333 R11 2.55505 0.00001 -0.00001 0.00000 -0.00001 2.55504 R12 2.72412 -0.00000 0.00002 -0.00001 0.00001 2.72413 R13 2.53631 0.00000 0.00000 0.00000 0.00000 2.53632 R14 2.54283 -0.00000 0.00001 -0.00000 0.00000 2.54284 R15 2.20825 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 R16 2.04305 0.00000 0.00001 -0.00000 0.00001 2.04306 R17 2.04160 0.00000 0.00001 -0.00000 0.00001 2.04162 R18 2.92815 0.00000 0.00003 -0.00000 0.00002 2.92817 R19 2.05742 0.00000 0.00001 -0.00000 0.00001 2.05743 R20 2.06653 0.00000 0.00001 -0.00000 0.00001 2.06654 R21 2.95309 0.00001 0.00005 0.00001 0.00006 2.95315 R22 2.78881 0.00001 -0.00003 0.00001 -0.00002 2.78879 R23 2.63810 -0.00000 0.00000 -0.00000 0.00000 2.63810 R24 2.63562 -0.00001 -0.00001 -0.00000 -0.00002 2.63560 R25 2.62427 -0.00000 -0.00001 -0.00000 -0.00001 2.62426 R26 2.04693 0.00000 0.00001 -0.00000 0.00001 2.04694 R27 2.64139 -0.00000 -0.00001 -0.00000 -0.00001 2.64138 R28 2.59563 -0.00000 -0.00000 -0.00000 -0.00001 2.59563 R29 2.05630 0.00000 0.00001 -0.00000 0.00001 2.05631 R30 2.58194 0.00000 0.00002 -0.00000 0.00002 2.58197 R31 2.61160 0.00000 0.00001 0.00000 0.00001 2.61161 R32 2.05004 -0.00000 0.00001 -0.00000 0.00001 2.05005 R33 2.64265 -0.00000 -0.00000 -0.00000 -0.00000 2.64265 R34 2.04376 0.00000 0.00001 -0.00000 0.00001 2.04377 R35 2.76989 0.00000 -0.00001 0.00000 -0.00001 2.76988 R36 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R37 2.65144 0.00000 -0.00001 0.00000 -0.00001 2.65143 R38 2.61639 -0.00000 0.00001 -0.00000 0.00000 2.61639 R39 2.05148 0.00000 0.00002 0.00000 0.00002 2.05149 R40 2.65191 0.00000 -0.00001 0.00000 -0.00000 2.65191 R41 2.04962 0.00000 0.00001 -0.00000 0.00001 2.04964 R42 2.65246 -0.00000 -0.00000 0.00000 -0.00000 2.65245 R43 2.69311 0.00000 0.00001 -0.00000 0.00001 2.69312 R44 2.61571 -0.00000 0.00001 -0.00000 0.00001 2.61572 R45 2.04996 0.00000 0.00001 -0.00000 0.00001 2.04997 R46 2.04950 0.00000 0.00001 -0.00000 0.00001 2.04951 A1 1.54810 0.00000 0.00001 0.00000 0.00001 1.54811 A2 1.88784 -0.00000 0.00001 -0.00000 0.00001 1.88784 A3 1.78213 0.00000 -0.00001 0.00001 -0.00000 1.78213 A4 1.77373 -0.00000 0.00001 -0.00001 0.00001 1.77374 A5 1.91524 0.00000 -0.00001 0.00001 -0.00000 1.91524 A6 2.10094 0.00000 0.00004 -0.00001 0.00003 2.10098 A7 2.25806 -0.00000 -0.00004 -0.00000 -0.00004 2.25802 A8 1.95551 0.00000 -0.00000 0.00000 0.00000 1.95551 A9 2.02341 0.00000 -0.00001 -0.00000 -0.00001 2.02340 A10 2.14606 -0.00000 -0.00001 0.00000 -0.00001 2.14606 A11 2.11367 -0.00000 0.00002 -0.00000 0.00001 2.11368 A12 1.93009 -0.00000 0.00001 -0.00001 0.00000 1.93009 A13 2.21750 -0.00000 0.00001 0.00000 0.00001 2.21751 A14 2.13559 0.00000 -0.00002 0.00001 -0.00001 2.13558 A15 1.94781 0.00000 0.00004 -0.00001 0.00003 1.94784 A16 1.88033 0.00000 -0.00001 0.00000 -0.00001 1.88033 A17 1.91361 -0.00000 -0.00002 0.00000 -0.00002 1.91359 A18 1.92523 -0.00000 0.00000 -0.00001 -0.00001 1.92522 A19 1.88391 0.00000 -0.00001 0.00000 -0.00000 1.88391 A20 1.91300 0.00000 -0.00001 0.00001 0.00000 1.91301 A21 1.81950 0.00000 0.00003 -0.00001 0.00002 1.81952 A22 1.93832 -0.00000 -0.00002 -0.00001 -0.00004 1.93828 A23 1.95607 0.00000 0.00002 0.00004 0.00006 1.95613 A24 1.89784 -0.00000 -0.00001 -0.00002 -0.00003 1.89781 A25 1.94179 -0.00000 -0.00004 -0.00001 -0.00004 1.94175 A26 1.90843 0.00000 0.00001 0.00001 0.00002 1.90845 A27 2.09076 -0.00001 -0.00002 -0.00001 -0.00004 2.09072 A28 2.11363 0.00000 0.00000 0.00000 0.00001 2.11364 A29 2.07193 0.00001 0.00003 0.00001 0.00003 2.07197 A30 2.08290 -0.00000 -0.00001 -0.00000 -0.00001 2.08289 A31 2.12307 -0.00000 0.00002 -0.00001 0.00001 2.12308 A32 2.07523 0.00001 -0.00001 0.00001 0.00001 2.07523 A33 2.06997 0.00000 -0.00000 0.00000 -0.00000 2.06997 A34 2.08749 -0.00000 -0.00000 -0.00000 -0.00000 2.08749 A35 2.12477 0.00000 0.00000 0.00000 0.00000 2.12477 A36 2.04674 -0.00000 -0.00001 -0.00000 -0.00001 2.04673 A37 2.07901 0.00000 0.00001 0.00000 0.00002 2.07903 A38 2.15635 -0.00000 -0.00001 -0.00000 -0.00001 2.15634 A39 2.13536 0.00000 0.00002 0.00001 0.00003 2.13539 A40 2.06646 0.00000 0.00003 0.00001 0.00004 2.06650 A41 2.11248 0.00000 0.00001 0.00000 0.00001 2.11249 A42 2.10237 -0.00000 -0.00004 -0.00001 -0.00005 2.10232 A43 2.23421 0.00000 0.00002 0.00001 0.00003 2.23424 A44 2.04397 -0.00000 -0.00001 -0.00001 -0.00001 2.04396 A45 2.00485 -0.00000 -0.00001 -0.00001 -0.00002 2.00483 A46 1.96518 -0.00000 -0.00000 -0.00000 -0.00001 1.96518 A47 2.18487 0.00000 -0.00001 0.00001 0.00001 2.18487 A48 2.13179 -0.00000 0.00001 -0.00001 -0.00000 2.13179 A49 1.95042 -0.00000 -0.00000 -0.00000 -0.00001 1.95041 A50 2.09961 0.00000 0.00002 0.00000 0.00002 2.09963 A51 2.23311 0.00000 -0.00001 -0.00000 -0.00002 2.23310 A52 2.00540 0.00000 -0.00000 0.00001 0.00000 2.00540 A53 2.09408 -0.00000 0.00001 -0.00000 0.00001 2.09409 A54 2.18369 -0.00000 -0.00000 -0.00000 -0.00001 2.18368 A55 2.12209 0.00000 -0.00001 -0.00000 -0.00002 2.12208 A56 2.08572 0.00000 0.00001 0.00000 0.00001 2.08572 A57 2.07538 -0.00000 0.00001 -0.00000 0.00001 2.07538 A58 2.10862 0.00000 -0.00000 0.00000 -0.00000 2.10862 A59 2.10122 -0.00000 -0.00001 -0.00000 -0.00002 2.10121 A60 2.07334 0.00000 0.00002 0.00000 0.00002 2.07336 A61 2.09174 0.00000 -0.00000 0.00000 -0.00000 2.09174 A62 2.10239 0.00000 0.00000 0.00000 0.00000 2.10240 A63 2.08905 -0.00000 -0.00000 -0.00000 -0.00000 2.08905 A64 2.09029 -0.00000 0.00001 -0.00000 0.00000 2.09030 A65 2.09479 0.00000 -0.00000 0.00000 -0.00000 2.09479 A66 2.09810 0.00000 -0.00000 0.00000 -0.00000 2.09810 A67 2.09273 0.00000 -0.00000 0.00000 -0.00000 2.09272 A68 2.08830 -0.00000 0.00000 0.00000 0.00000 2.08830 A69 2.10216 -0.00000 0.00000 -0.00000 0.00000 2.10216 A70 2.10761 -0.00000 -0.00000 -0.00000 -0.00000 2.10761 A71 2.07304 -0.00000 0.00001 -0.00000 0.00001 2.07305 A72 2.10254 0.00000 -0.00001 0.00000 -0.00001 2.10253 A73 3.14034 -0.00000 0.00000 -0.00001 -0.00001 3.14034 A74 3.14181 -0.00001 0.00057 -0.00092 -0.00035 3.14146 D1 -0.01362 0.00000 -0.00004 0.00007 0.00004 -0.01358 D2 3.07309 0.00000 -0.00001 0.00001 -0.00001 3.07308 D3 0.00468 -0.00000 0.00002 -0.00008 -0.00006 0.00462 D4 3.13714 -0.00000 -0.00015 -0.00003 -0.00018 3.13696 D5 -2.98125 -0.00000 -0.00004 -0.00008 -0.00012 -2.98137 D6 -0.94040 -0.00001 -0.00004 -0.00012 -0.00016 -0.94055 D7 1.19986 -0.00000 -0.00002 -0.00009 -0.00011 1.19975 D8 0.00406 0.00000 0.00013 -0.00006 0.00008 0.00414 D9 3.13584 -0.00000 0.00000 -0.00001 -0.00001 3.13583 D10 -0.01335 -0.00000 -0.00010 0.00005 -0.00004 -0.01339 D11 3.13163 -0.00000 -0.00004 0.00002 -0.00003 3.13160 D12 -0.01455 0.00000 0.00004 0.00000 0.00004 -0.01451 D13 -3.02588 0.00000 0.00010 0.00000 0.00010 -3.02578 D14 0.00651 -0.00000 -0.00011 0.00003 -0.00007 0.00644 D15 -3.12546 -0.00000 0.00002 -0.00001 0.00001 -3.12545 D16 0.01859 -0.00000 0.00004 -0.00004 0.00000 0.01859 D17 -3.12620 -0.00000 -0.00001 -0.00000 -0.00001 -3.12622 D18 3.01469 -0.00000 -0.00002 -0.00004 -0.00006 3.01463 D19 -0.13010 -0.00000 -0.00007 -0.00000 -0.00007 -0.13018 D20 1.71453 0.00000 -0.00009 0.00003 -0.00005 1.71448 D21 -0.40139 0.00000 -0.00011 0.00005 -0.00006 -0.40145 D22 -2.48224 0.00000 -0.00008 0.00003 -0.00005 -2.48229 D23 -1.26822 -0.00000 -0.00001 0.00003 0.00001 -1.26821 D24 2.89904 0.00000 -0.00004 0.00004 0.00001 2.89905 D25 0.81819 0.00000 -0.00001 0.00003 0.00002 0.81821 D26 0.01898 -0.00000 0.00004 -0.00005 -0.00001 0.01897 D27 -3.06963 0.00000 0.00002 0.00001 0.00003 -3.06960 D28 -0.01575 -0.00000 -0.00003 -0.00001 -0.00004 -0.01578 D29 3.13249 0.00000 0.00003 0.00002 0.00005 3.13254 D30 1.18955 -0.00000 0.00002 -0.00004 -0.00003 1.18953 D31 -0.87917 0.00000 0.00003 -0.00001 0.00002 -0.87916 D32 -2.98201 0.00000 0.00004 -0.00001 0.00004 -2.98198 D33 -3.00401 -0.00000 0.00003 -0.00005 -0.00002 -3.00402 D34 1.21045 0.00000 0.00005 -0.00002 0.00003 1.21048 D35 -0.89239 0.00000 0.00006 -0.00001 0.00005 -0.89234 D36 -0.91434 -0.00000 0.00003 -0.00004 -0.00002 -0.91436 D37 -2.98307 0.00000 0.00004 -0.00001 0.00003 -2.98304 D38 1.19728 0.00000 0.00005 -0.00001 0.00004 1.19733 D39 -0.09210 0.00000 0.00004 0.00002 0.00006 -0.09204 D40 -3.10645 0.00000 -0.00001 0.00003 0.00002 -3.10643 D41 1.90019 0.00000 0.00006 -0.00001 0.00005 1.90024 D42 -1.11416 0.00000 0.00001 0.00000 0.00001 -1.11414 D43 -2.25967 -0.00000 0.00002 -0.00002 -0.00001 -2.25968 D44 1.00916 -0.00000 -0.00003 -0.00001 -0.00004 1.00912 D45 0.21284 0.00000 -0.00012 0.00012 -0.00000 0.21284 D46 -2.94879 0.00000 -0.00011 0.00008 -0.00003 -2.94882 D47 -1.81664 0.00000 -0.00015 0.00011 -0.00004 -1.81668 D48 1.30492 -0.00000 -0.00014 0.00008 -0.00007 1.30485 D49 2.36997 0.00000 -0.00013 0.00014 0.00001 2.36998 D50 -0.79166 0.00000 -0.00012 0.00010 -0.00002 -0.79168 D51 -3.03495 0.00000 -0.00001 0.00001 0.00000 -3.03495 D52 0.03820 0.00000 -0.00001 0.00002 0.00001 0.03821 D53 -0.01757 0.00000 0.00003 0.00000 0.00003 -0.01753 D54 3.05558 0.00000 0.00004 0.00000 0.00004 3.05563 D55 -0.00887 -0.00000 -0.00004 -0.00000 -0.00004 -0.00891 D56 3.06757 -0.00000 0.00004 -0.00004 -0.00000 3.06757 D57 -3.02456 -0.00000 -0.00008 0.00001 -0.00007 -3.02463 D58 0.05188 -0.00000 -0.00000 -0.00003 -0.00003 0.05184 D59 -3.13608 0.00000 -0.00001 0.00000 -0.00001 -3.13608 D60 -0.04175 0.00000 -0.00003 0.00003 -0.00000 -0.04175 D61 0.07207 0.00000 -0.00002 0.00000 -0.00002 0.07205 D62 -3.11679 0.00000 -0.00004 0.00003 -0.00001 -3.11680 D63 -3.12392 -0.00000 -0.00002 -0.00000 -0.00003 -3.12395 D64 0.06592 -0.00000 -0.00000 -0.00002 -0.00002 0.06590 D65 0.06540 -0.00000 -0.00000 -0.00003 -0.00003 0.06537 D66 -3.02794 -0.00000 0.00002 -0.00005 -0.00003 -3.02797 D67 -0.03053 0.00000 0.00004 -0.00000 0.00003 -0.03049 D68 3.06049 0.00000 0.00001 0.00002 0.00003 3.06052 D69 3.04703 0.00000 0.00005 -0.00001 0.00004 3.04707 D70 -0.02766 0.00000 -0.00004 0.00003 -0.00000 -0.02767 D71 0.03848 0.00000 0.00000 0.00002 0.00002 0.03851 D72 3.12023 -0.00000 0.00003 -0.00005 -0.00002 3.12021 D73 -3.08345 0.00000 -0.00001 0.00006 0.00005 -3.08340 D74 -0.00171 -0.00000 0.00002 -0.00001 0.00000 -0.00170 D75 0.00510 0.00000 0.00000 0.00006 0.00007 0.00516 D76 3.13965 0.00000 -0.00006 0.00004 -0.00002 3.13963 D77 -3.12650 0.00000 0.00018 0.00002 0.00020 -3.12629 D78 0.00806 -0.00000 0.00012 -0.00001 0.00012 0.00818 D79 -3.10643 0.00000 0.00135 0.00010 0.00146 -3.10497 D80 0.03338 0.00000 0.00133 0.00010 0.00143 0.03480 D81 0.04253 0.00000 0.00142 0.00013 0.00155 0.04409 D82 -3.10085 0.00000 0.00139 0.00013 0.00152 -3.09933 D83 3.14129 0.00000 0.00002 0.00000 0.00002 3.14131 D84 0.00370 0.00000 0.00014 0.00001 0.00015 0.00386 D85 0.00148 0.00000 0.00004 0.00001 0.00005 0.00153 D86 -3.13611 0.00000 0.00017 0.00002 0.00019 -3.13593 D87 -3.14122 -0.00000 -0.00002 -0.00000 -0.00002 -3.14124 D88 0.00036 -0.00000 -0.00001 -0.00001 -0.00002 0.00034 D89 -0.00137 -0.00000 -0.00005 -0.00001 -0.00005 -0.00142 D90 3.14021 -0.00000 -0.00004 -0.00001 -0.00005 3.14016 D91 -0.00064 -0.00000 -0.00001 -0.00002 -0.00002 -0.00066 D92 -3.14068 0.00000 0.00002 0.00001 0.00003 -3.14065 D93 3.13702 -0.00000 -0.00013 -0.00003 -0.00015 3.13687 D94 -0.00302 -0.00000 -0.00010 -0.00000 -0.00010 -0.00313 D95 -0.00034 0.00000 -0.00003 0.00003 -0.00001 -0.00035 D96 -3.14087 0.00000 -0.00003 0.00005 0.00002 -3.14085 D97 3.13972 -0.00000 -0.00006 0.00000 -0.00006 3.13966 D98 -0.00081 0.00000 -0.00005 0.00003 -0.00003 -0.00084 D99 0.00045 -0.00000 0.00003 -0.00003 0.00000 0.00045 D100 -3.14105 -0.00000 0.00001 -0.00001 0.00000 -3.14104 D101 3.14098 -0.00000 0.00002 -0.00005 -0.00003 3.14095 D102 -0.00052 -0.00000 -0.00000 -0.00003 -0.00003 -0.00055 D103 0.00042 0.00000 0.00001 0.00002 0.00003 0.00044 D104 -3.14116 0.00000 0.00000 0.00002 0.00002 -3.14114 D105 -3.14127 -0.00000 0.00003 -0.00000 0.00003 -3.14124 D106 0.00033 0.00000 0.00003 -0.00000 0.00002 0.00036 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.005255 0.000006 NO RMS Displacement 0.000851 0.000004 NO Predicted change in Energy=-1.146250D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201718 5.351259 7.781580 2 9 0 0.040163 7.360348 1.084812 3 9 0 2.842682 10.170485 4.825790 4 8 0 2.578899 5.935081 5.057411 5 1 0 1.627613 5.763798 5.063361 6 7 0 4.922043 6.181750 1.627050 7 7 0 4.781384 8.222488 2.626632 8 7 0 4.643141 7.223262 3.541342 9 7 0 1.785711 7.729958 8.792500 10 7 0 0.048388 9.112272 16.070164 11 6 0 4.949315 7.536925 1.505632 12 6 0 4.716645 6.023747 2.921781 13 6 0 4.292942 7.527675 4.906169 14 6 0 2.776778 7.336306 5.162380 15 6 0 1.980357 8.100241 4.055910 16 6 0 1.297673 7.382523 3.072192 17 6 0 0.700232 8.066862 2.021845 18 6 0 0.721039 9.462463 1.947104 19 6 0 1.426278 10.134108 2.915690 20 6 0 2.058755 9.487905 3.940004 21 6 0 2.388954 7.853424 6.489052 22 6 0 2.105594 7.132882 7.633805 23 6 0 1.822102 5.505998 9.427776 24 6 0 1.637140 6.843030 9.793478 25 6 0 1.297743 7.309368 11.140987 26 6 0 1.177502 6.418909 12.217993 27 6 0 0.856486 6.876940 13.484520 28 6 0 0.648490 8.248024 13.699472 29 6 0 0.767703 9.147249 12.628340 30 6 0 1.088942 8.678420 11.366214 31 6 0 0.318793 8.723659 15.001812 32 1 0 5.106686 8.039851 0.561614 33 1 0 4.617971 5.089935 3.456078 34 1 0 1.274170 6.299583 3.072154 35 1 0 0.150064 9.959462 1.165404 36 1 0 2.330634 8.930793 6.601978 37 1 0 1.741193 4.627929 10.053973 38 1 0 1.339111 5.355382 12.071946 39 1 0 0.765841 6.183321 14.313422 40 1 0 0.607026 10.206787 12.796698 41 1 0 1.183792 9.365176 10.532170 42 1 0 4.581727 8.559284 5.100463 43 1 0 4.835580 6.861134 5.582303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318159 0.000000 3 F 5.689681 5.453980 0.000000 4 O 2.811443 4.925252 4.249927 0.000000 5 H 2.808647 4.571413 4.577305 0.966601 0.000000 6 N 6.779979 5.051323 5.519572 4.161555 4.778722 7 N 6.439885 5.059611 3.519879 3.998981 4.682849 8 N 5.238755 5.219266 3.684777 2.866874 3.679672 9 N 2.617867 7.911511 4.775788 4.219197 4.218680 10 N 9.353218 15.087415 11.634597 11.737920 11.612749 11 C 7.191241 4.930319 4.732546 4.560691 5.180262 12 C 5.513143 5.199081 4.932791 3.023034 3.767766 13 C 4.168692 5.719868 3.015652 2.344605 3.199992 14 C 3.336362 4.910824 2.854857 1.419015 1.950170 15 C 4.635356 3.624806 2.371123 2.459507 2.568726 16 C 5.207846 2.351914 3.637979 2.770870 2.587254 17 C 6.542438 1.346434 4.108214 4.157949 3.926189 18 C 7.289411 2.371924 3.645476 5.056488 4.920676 19 C 6.866865 3.600997 2.378235 4.852559 4.873668 20 C 5.647122 4.093084 1.365677 3.760546 3.913667 21 C 2.822502 5.913184 2.888093 2.401191 2.641737 22 C 1.790324 6.870739 4.201819 2.880374 2.951278 23 C 1.696471 8.730347 6.631538 4.456113 4.376346 24 C 2.567463 8.868981 6.099444 4.913412 4.851685 25 C 3.992115 10.134632 7.103136 6.367097 6.279740 26 C 4.676607 11.230652 8.455283 7.312451 7.198647 27 C 6.054823 12.435949 9.474494 8.652744 8.529340 28 C 6.769433 12.660477 9.340909 9.152126 9.039496 29 C 6.321157 11.703647 8.138325 8.421249 8.331632 30 C 5.015762 10.418468 6.933903 7.038954 6.964994 31 C 8.188421 13.986391 10.583702 10.572387 10.452110 32 H 8.233788 5.138591 5.277169 5.570633 6.127813 33 H 4.961506 5.633293 5.553355 2.726967 3.461169 34 H 4.892684 2.568564 4.529829 2.403420 2.092103 35 H 8.319772 2.602684 4.548972 6.102671 5.914458 36 H 3.771093 6.176704 2.225730 3.379588 3.590464 37 H 2.428799 9.529190 7.698514 5.232212 5.119503 38 H 4.376226 11.243855 8.829084 7.146806 7.026400 39 H 6.739365 13.300681 10.498853 9.435177 9.299585 40 H 7.160350 12.066144 8.278578 9.057170 8.976985 41 H 4.971262 9.725214 5.996934 6.609453 6.563137 42 H 4.810847 6.179701 2.386565 3.301456 4.067297 43 H 3.748836 6.593380 3.936465 2.495134 3.429941 6 7 8 9 10 6 N 0.000000 7 N 2.276743 0.000000 8 N 2.197054 1.361712 0.000000 9 N 7.973531 6.872741 5.999692 0.000000 10 N 15.522371 14.280109 13.477815 7.608776 0.000000 11 C 1.360876 1.324704 2.082365 7.946326 15.447537 12 C 1.320409 2.219407 1.352071 6.779888 14.290262 13 C 3.599986 2.432617 1.441547 4.629330 12.048318 14 C 4.293450 3.351683 2.474642 3.783510 11.383230 15 C 4.270068 3.146987 2.850314 4.755027 12.210611 16 C 4.082443 3.611136 3.381955 5.751593 13.171941 17 C 4.640387 4.128654 4.308951 6.865387 14.102236 18 C 5.339844 4.299499 4.789415 7.141047 14.143406 19 C 5.431583 3.872283 4.383226 6.359719 13.265855 20 C 4.947609 3.277031 3.459276 5.168332 12.301360 21 C 5.731500 4.558313 3.763968 2.384328 9.942869 22 C 6.702100 5.780906 4.816177 1.342162 8.906303 23 C 8.421258 7.898875 6.749619 2.313201 7.763543 24 C 8.827141 7.946877 6.947649 1.345612 6.860785 25 C 10.243147 9.244662 8.303836 2.435241 5.395196 26 C 11.235920 10.403608 9.377734 3.717898 4.834080 27 C 12.554347 11.623642 10.645444 4.858616 3.512163 28 C 12.972129 11.819021 10.963347 5.063600 2.593690 29 C 12.127700 10.816606 10.064506 4.214110 3.516361 30 C 10.759987 9.498541 8.716561 2.830030 4.837161 31 C 14.371342 13.164762 12.340727 6.457154 1.168553 32 H 2.149834 2.098446 3.124175 8.881013 16.347831 33 H 2.151711 3.244622 2.135179 6.593089 14.006265 34 H 3.925454 4.024500 3.524669 5.918615 13.355225 35 H 6.103770 5.157653 5.772315 8.112868 14.929164 36 H 6.246802 4.723478 4.198909 2.556821 9.741054 37 H 9.140306 8.793692 7.587583 3.349012 7.692170 38 H 11.073217 10.453875 9.336851 4.073429 5.636128 39 H 13.349833 12.524530 11.495766 5.823470 3.489933 40 H 12.632550 11.171076 10.528687 4.853616 3.496515 41 H 10.169065 8.760476 8.088669 2.462254 5.658841 42 H 4.222923 2.504623 2.054163 4.704957 11.882394 43 H 4.014108 3.254568 2.081752 4.512418 11.746491 11 12 13 14 15 11 C 0.000000 12 C 2.085502 0.000000 13 C 3.463317 2.525692 0.000000 14 C 4.258165 3.241324 1.549522 0.000000 15 C 3.954232 3.617368 2.529589 1.562741 0.000000 16 C 3.976486 3.682155 3.515135 2.561010 1.396022 17 C 4.313005 4.595190 4.638707 3.835194 2.403592 18 C 4.667002 5.360935 5.025729 4.368593 2.808664 19 C 4.598415 5.265133 4.355830 3.833949 2.396606 20 C 4.252979 4.483476 3.125311 2.576653 1.394701 21 C 5.611604 4.635870 2.497359 1.475764 2.479526 22 C 6.767903 5.500086 3.518572 2.569010 3.708477 23 C 8.755826 7.139637 5.535084 4.738674 5.967587 24 C 8.952116 7.574616 5.604268 4.794702 5.883712 25 C 10.306591 8.994280 6.920392 6.158897 7.161687 26 C 11.411889 9.954961 8.024843 7.292529 8.372040 27 C 12.675985 11.278308 9.263952 8.553161 9.573831 28 C 12.949614 11.732687 9.545843 8.845496 9.736222 29 C 11.991399 10.934702 8.641890 7.940810 8.720855 30 C 10.650660 9.566398 7.302192 6.567924 7.387114 31 C 14.317714 13.136125 10.915413 10.236253 11.088833 32 H 1.081143 3.128449 4.449681 5.204853 4.689103 33 H 3.146710 1.080377 2.854993 3.368625 4.047067 34 H 4.182308 3.456781 3.739626 2.775188 2.169988 35 H 5.386767 6.279202 6.088542 5.454942 3.893803 36 H 5.896872 5.261921 2.948756 2.194055 2.700921 37 H 9.582716 7.853012 6.435825 5.686425 6.934762 38 H 11.377157 9.776501 8.049369 7.330283 8.497193 39 H 13.541536 12.058351 10.136279 9.440065 10.505532 40 H 12.388374 11.484807 9.111754 8.439805 9.095326 41 H 9.949877 9.031292 6.685440 5.957228 6.646542 42 H 3.755416 3.345715 1.088744 2.181135 2.840587 43 H 4.133870 2.791728 1.093568 2.154249 3.466635 16 17 18 19 20 16 C 0.000000 17 C 1.388699 0.000000 18 C 2.434025 1.397756 0.000000 19 C 2.759031 2.366349 1.373546 0.000000 20 C 2.401037 2.746686 2.400371 1.366317 0.000000 21 C 3.617675 4.780510 5.099043 4.347089 3.046015 22 C 4.639329 5.860158 6.299405 5.632889 4.380924 23 C 6.647542 7.916087 8.533839 7.998959 6.784337 24 C 6.751443 7.922995 8.322635 7.627557 6.437102 25 C 8.069127 9.170036 9.460227 8.697769 7.561701 26 C 9.197210 10.339485 10.722068 10.019852 8.872454 27 C 10.433927 11.525331 11.824350 11.074023 9.967968 28 C 10.682211 11.679147 11.815172 10.975073 9.938480 29 C 9.732168 10.661591 10.685988 9.784844 8.790338 30 C 8.397245 9.372424 9.458843 8.581619 7.532888 31 C 12.044612 13.002170 13.081783 12.218438 11.223865 32 H 4.609085 4.642181 4.814281 4.844893 4.774962 33 H 4.053110 5.125211 6.048312 5.993547 5.111352 34 H 1.083195 2.134438 3.402278 3.840729 3.396194 35 H 3.404917 2.148979 1.088153 2.173184 3.400569 36 H 3.990431 4.937834 4.953920 3.981777 2.733203 37 H 7.518628 8.799145 9.493933 9.020658 7.816703 38 H 9.225324 10.429037 10.943608 10.328642 9.150088 39 H 11.317517 12.435228 12.793772 12.081109 10.963563 40 H 10.149852 10.985692 10.875694 9.915179 9.003629 41 H 7.719790 8.622360 8.598080 7.659036 6.651111 42 H 4.035302 4.978591 5.065996 4.148513 2.928206 43 H 4.369129 5.588537 6.075445 5.426465 4.160268 21 22 23 24 25 21 C 0.000000 22 C 1.382003 0.000000 23 C 3.803660 2.438330 0.000000 24 C 3.536291 2.228823 1.398430 0.000000 25 C 4.809078 3.603345 2.542084 1.465756 0.000000 26 C 6.028782 4.731373 3.005699 2.503880 1.402611 27 C 7.227624 5.988042 4.389655 3.772845 2.423603 28 C 7.427993 6.337114 5.209939 4.267110 2.801509 29 C 6.480223 5.549145 4.961258 3.755235 2.423008 30 C 5.114426 4.165710 3.789370 2.478441 1.403078 31 C 8.803974 7.746661 6.609324 5.692235 4.226645 32 H 6.523446 7.735957 9.788653 9.934659 11.267865 33 H 4.669510 5.285743 6.606903 7.219511 8.660694 34 H 3.915656 4.711084 6.428370 6.753021 8.131807 35 H 6.147296 7.324880 9.533931 9.293396 10.385202 36 H 1.084839 2.085136 4.469112 3.876256 4.929349 37 H 4.850988 3.502113 1.081515 2.232792 2.927177 38 H 6.205730 4.841911 2.692137 2.737395 2.164823 39 H 8.163609 6.878509 5.044204 4.650190 3.408115 40 H 6.964193 6.192743 5.909608 4.625508 3.407859 41 H 4.481586 3.772714 4.064527 2.666910 2.147088 42 H 2.689734 3.818858 5.971910 5.800043 6.988187 43 H 2.791561 3.425687 5.070020 5.288132 6.604253 26 27 28 29 30 26 C 0.000000 27 C 1.384534 0.000000 28 C 2.412529 1.403331 0.000000 29 C 2.789294 2.428010 1.403618 0.000000 30 C 2.416352 2.790445 2.413158 1.384181 0.000000 31 C 3.714688 2.449828 1.425137 2.452411 3.716551 32 H 12.407139 13.653500 13.875236 12.870858 11.545103 33 H 9.506532 10.858721 11.430549 10.743219 9.375581 34 H 9.147128 10.436722 10.822560 9.984308 8.630446 35 H 11.651217 12.718553 12.660186 11.508261 10.323715 36 H 6.259305 7.332176 7.325995 6.229498 4.929851 37 H 2.865020 4.196357 5.252500 5.291437 4.307422 38 H 1.085604 2.131532 3.390159 3.874834 3.406350 39 H 2.148439 1.084621 2.157244 3.409454 3.875041 40 H 3.874063 3.409283 2.157191 1.084796 2.148124 41 H 3.394484 3.874896 3.400938 2.148150 1.084555 42 H 8.174911 9.327385 9.460983 8.459397 7.174494 43 H 7.590090 8.847512 9.238161 8.451069 7.126952 31 32 33 34 35 31 C 0.000000 32 H 15.228619 0.000000 33 H 12.844877 4.161582 0.000000 34 H 12.210882 4.900972 3.576542 0.000000 35 H 13.892511 5.349540 6.994403 4.277151 0.000000 36 H 8.639885 6.707178 5.466332 4.527586 5.947217 37 H 6.578703 10.633562 7.212595 7.194327 10.486353 38 H 4.579351 12.405190 9.222503 9.049420 11.898069 39 H 2.669653 14.539665 11.572222 11.253356 13.693385 40 H 2.673065 13.215136 11.380556 10.501337 11.642894 41 H 4.597550 10.796183 8.952226 8.065846 9.442356 42 H 10.781295 4.598537 3.839492 4.490013 6.089731 43 H 10.611197 5.164319 2.775849 4.393158 7.145817 36 37 38 39 40 36 H 0.000000 37 H 5.547824 0.000000 38 H 6.609632 2.182446 0.000000 39 H 8.334480 4.638261 2.457303 0.000000 40 H 6.555421 6.319220 4.959571 4.302784 0.000000 41 H 4.117080 4.793837 4.298078 4.959511 2.483758 42 H 2.731297 6.932636 8.329532 10.251087 8.817287 43 H 3.405580 5.878628 7.523832 9.656844 9.006750 41 42 43 41 H 0.000000 42 H 6.457465 0.000000 43 H 6.641307 1.783346 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): 0.3458304 0.0570060 0.0542772 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 2809.9212067081 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.001246 0.000671 -0.000349 Rot= 1.000000 -0.000011 0.000004 0.000047 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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2879 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2733 1654. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60468751 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 0.000003931 -0.000004804 -0.000009009 2 9 0.000001258 -0.000001285 0.000000933 3 9 0.000006973 0.000005400 0.000005967 4 8 0.000001726 0.000000598 -0.000002562 5 1 0.000003355 -0.000001298 0.000006439 6 7 -0.000005039 0.000000590 0.000012109 7 7 -0.000002419 0.000006778 0.000002710 8 7 -0.000003415 0.000004454 0.000001722 9 7 -0.000001577 0.000000744 0.000003790 10 7 0.000002912 0.000002540 -0.000000362 11 6 0.000007980 -0.000005741 0.000003910 12 6 0.000005266 -0.000011086 -0.000009314 13 6 0.000009767 0.000002037 -0.000003229 14 6 -0.000001902 -0.000011162 -0.000002667 15 6 0.000001686 0.000003559 -0.000004924 16 6 0.000001253 -0.000007564 -0.000001146 17 6 0.000000856 -0.000002871 0.000000394 18 6 -0.000001691 0.000001955 -0.000001069 19 6 0.000001982 -0.000007631 -0.000000458 20 6 -0.000011711 -0.000004954 -0.000010902 21 6 -0.000003014 0.000010891 0.000010328 22 6 0.000001658 0.000001925 -0.000002253 23 6 -0.000003586 -0.000000774 0.000012329 24 6 0.000004534 0.000000753 -0.000010247 25 6 -0.000000528 -0.000004056 0.000000726 26 6 -0.000002591 0.000001896 0.000005367 27 6 0.000001091 -0.000004388 -0.000004659 28 6 0.000001514 0.000007120 0.000005999 29 6 -0.000000514 -0.000000296 -0.000005992 30 6 -0.000005067 0.000011164 0.000003356 31 6 -0.000014410 -0.000000259 -0.000006147 32 1 0.000000604 -0.000001036 0.000004975 33 1 0.000003226 0.000001611 -0.000002412 34 1 0.000005041 0.000001476 0.000001627 35 1 0.000003626 -0.000004329 -0.000000744 36 1 -0.000003787 -0.000004449 -0.000002268 37 1 0.000001014 0.000003921 -0.000000160 38 1 -0.000000335 0.000003152 0.000000437 39 1 -0.000000858 0.000003296 -0.000001493 40 1 -0.000002708 -0.000000041 -0.000001863 41 1 -0.000002051 -0.000001921 0.000000915 42 1 -0.000004061 0.000001113 0.000000239 43 1 0.000000011 0.000002972 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014410 RMS 0.000004868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013483 RMS 0.000002919 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= -7.91D-09 DEPred=-1.15D-08 R= 6.90D-01 Trust test= 6.90D-01 RLast= 3.07D-03 DXMaxT set to 2.77D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00088 0.00592 0.00724 0.01018 0.01165 Eigenvalues --- 0.01271 0.01535 0.01572 0.01688 0.01793 Eigenvalues --- 0.01809 0.01830 0.01998 0.02041 0.02047 Eigenvalues --- 0.02094 0.02119 0.02126 0.02167 0.02169 Eigenvalues --- 0.02173 0.02191 0.02203 0.02206 0.02213 Eigenvalues --- 0.02234 0.02268 0.02301 0.02335 0.02428 Eigenvalues --- 0.02461 0.02472 0.02524 0.03451 0.05043 Eigenvalues --- 0.05183 0.05508 0.06083 0.07094 0.07268 Eigenvalues --- 0.08265 0.08351 0.09395 0.12721 0.14652 Eigenvalues --- 0.15770 0.15956 0.15982 0.15999 0.16002 Eigenvalues --- 0.16003 0.16011 0.16019 0.16048 0.16147 Eigenvalues --- 0.17040 0.17582 0.20699 0.22060 0.22549 Eigenvalues --- 0.22958 0.23261 0.23624 0.23662 0.23928 Eigenvalues --- 0.23941 0.24192 0.24920 0.24936 0.24973 Eigenvalues --- 0.25004 0.25285 0.25527 0.26113 0.26311 Eigenvalues --- 0.26604 0.28272 0.31779 0.32935 0.34078 Eigenvalues --- 0.34407 0.34637 0.34850 0.35004 0.35048 Eigenvalues --- 0.35140 0.35175 0.35299 0.35449 0.35613 Eigenvalues --- 0.35750 0.36214 0.37146 0.37909 0.38946 Eigenvalues --- 0.40284 0.41013 0.41452 0.41982 0.42320 Eigenvalues --- 0.43808 0.44317 0.44389 0.45190 0.45666 Eigenvalues --- 0.46226 0.46639 0.46694 0.47927 0.49054 Eigenvalues --- 0.49651 0.50565 0.51078 0.51269 0.52306 Eigenvalues --- 0.53169 0.53790 0.54579 0.55574 0.56232 Eigenvalues --- 0.59249 0.70315 1.22453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.99736480D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80743 0.19257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023738 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 3.38322 0.00000 0.00000 0.00001 0.00001 3.38323 R2 3.20587 0.00001 0.00000 0.00001 0.00001 3.20588 R3 2.54439 -0.00000 -0.00000 0.00001 0.00001 2.54440 R4 2.58075 0.00001 0.00001 -0.00001 0.00000 2.58076 R5 1.82661 -0.00000 -0.00000 0.00001 0.00000 1.82662 R6 2.68155 -0.00000 0.00001 -0.00004 -0.00003 2.68152 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.49521 -0.00001 -0.00000 -0.00000 -0.00001 2.49520 R9 2.57326 -0.00000 0.00000 -0.00001 -0.00000 2.57326 R10 2.50333 -0.00000 -0.00000 0.00000 -0.00000 2.50333 R11 2.55504 0.00001 0.00000 0.00001 0.00001 2.55505 R12 2.72413 -0.00001 -0.00000 -0.00000 -0.00001 2.72412 R13 2.53632 -0.00000 -0.00000 -0.00000 -0.00000 2.53632 R14 2.54284 -0.00000 -0.00000 -0.00000 -0.00000 2.54283 R15 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 R16 2.04306 -0.00000 -0.00000 0.00000 -0.00000 2.04306 R17 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.92817 -0.00000 -0.00000 0.00002 0.00001 2.92819 R19 2.05743 -0.00000 -0.00000 0.00000 0.00000 2.05743 R20 2.06654 -0.00000 -0.00000 0.00000 0.00000 2.06654 R21 2.95315 0.00000 -0.00001 0.00003 0.00002 2.95317 R22 2.78879 0.00000 0.00000 0.00000 0.00000 2.78879 R23 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R24 2.63560 -0.00000 0.00000 -0.00001 -0.00001 2.63559 R25 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R26 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R27 2.64138 0.00000 0.00000 -0.00001 -0.00000 2.64137 R28 2.59563 -0.00000 0.00000 -0.00001 -0.00001 2.59562 R29 2.05631 -0.00000 -0.00000 -0.00000 -0.00000 2.05631 R30 2.58197 -0.00001 -0.00000 0.00000 -0.00000 2.58197 R31 2.61161 -0.00000 -0.00000 0.00000 0.00000 2.61161 R32 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R33 2.64265 -0.00000 0.00000 -0.00000 -0.00000 2.64265 R34 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R35 2.76988 0.00000 0.00000 0.00000 0.00000 2.76988 R36 2.65055 -0.00000 -0.00000 0.00000 -0.00000 2.65055 R37 2.65143 0.00001 0.00000 0.00000 0.00000 2.65144 R38 2.61639 -0.00001 -0.00000 -0.00000 -0.00001 2.61639 R39 2.05149 -0.00000 -0.00000 0.00000 0.00000 2.05150 R40 2.65191 0.00000 0.00000 0.00000 0.00000 2.65191 R41 2.04964 -0.00000 -0.00000 0.00000 0.00000 2.04964 R42 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R43 2.69312 -0.00000 -0.00000 0.00000 -0.00000 2.69312 R44 2.61572 -0.00001 -0.00000 -0.00000 -0.00000 2.61572 R45 2.04997 -0.00000 -0.00000 0.00000 0.00000 2.04997 R46 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 A1 1.54811 -0.00000 -0.00000 -0.00000 -0.00000 1.54810 A2 1.88784 0.00000 -0.00000 0.00000 0.00000 1.88784 A3 1.78213 0.00000 0.00000 0.00001 0.00001 1.78214 A4 1.77374 -0.00001 -0.00000 -0.00000 -0.00001 1.77373 A5 1.91524 0.00000 0.00000 0.00001 0.00001 1.91525 A6 2.10098 -0.00001 -0.00001 -0.00000 -0.00001 2.10097 A7 2.25802 0.00000 0.00001 -0.00001 -0.00000 2.25802 A8 1.95551 -0.00000 -0.00000 -0.00000 -0.00000 1.95551 A9 2.02340 0.00001 0.00000 0.00000 0.00000 2.02341 A10 2.14606 -0.00000 0.00000 0.00000 0.00000 2.14606 A11 2.11368 -0.00000 -0.00000 -0.00000 -0.00000 2.11368 A12 1.93009 -0.00000 -0.00000 -0.00001 -0.00001 1.93008 A13 2.21751 -0.00000 -0.00000 -0.00000 -0.00000 2.21751 A14 2.13558 0.00000 0.00000 0.00001 0.00001 2.13559 A15 1.94784 -0.00001 -0.00001 -0.00000 -0.00001 1.94783 A16 1.88033 0.00000 0.00000 0.00000 0.00000 1.88033 A17 1.91359 0.00000 0.00000 0.00000 0.00000 1.91360 A18 1.92522 -0.00000 0.00000 -0.00002 -0.00002 1.92520 A19 1.88391 0.00000 0.00000 0.00001 0.00001 1.88391 A20 1.91301 0.00000 -0.00000 0.00001 0.00001 1.91302 A21 1.81952 0.00000 -0.00000 -0.00000 -0.00001 1.81951 A22 1.93828 0.00000 0.00001 0.00001 0.00001 1.93830 A23 1.95613 -0.00000 -0.00001 0.00003 0.00002 1.95615 A24 1.89781 -0.00001 0.00001 -0.00005 -0.00005 1.89776 A25 1.94175 0.00000 0.00001 -0.00002 -0.00002 1.94173 A26 1.90845 0.00000 -0.00000 0.00004 0.00003 1.90849 A27 2.09072 0.00000 0.00001 -0.00002 -0.00002 2.09071 A28 2.11364 -0.00000 -0.00000 -0.00000 -0.00000 2.11363 A29 2.07197 0.00000 -0.00001 0.00002 0.00002 2.07198 A30 2.08289 -0.00000 0.00000 -0.00001 -0.00001 2.08288 A31 2.12308 -0.00000 -0.00000 -0.00002 -0.00002 2.12306 A32 2.07523 0.00000 -0.00000 0.00003 0.00003 2.07526 A33 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A34 2.08749 -0.00000 0.00000 -0.00001 -0.00001 2.08748 A35 2.12477 0.00000 -0.00000 0.00001 0.00001 2.12478 A36 2.04673 -0.00000 0.00000 -0.00001 -0.00001 2.04672 A37 2.07903 0.00000 -0.00000 0.00002 0.00001 2.07904 A38 2.15634 0.00000 0.00000 -0.00000 -0.00000 2.15634 A39 2.13539 0.00000 -0.00001 0.00002 0.00002 2.13540 A40 2.06650 -0.00000 -0.00001 0.00002 0.00001 2.06652 A41 2.11249 -0.00000 -0.00000 0.00000 0.00000 2.11249 A42 2.10232 0.00000 0.00001 -0.00003 -0.00002 2.10230 A43 2.23424 -0.00001 -0.00001 -0.00003 -0.00003 2.23421 A44 2.04396 0.00001 0.00000 0.00002 0.00002 2.04397 A45 2.00483 0.00001 0.00000 0.00001 0.00001 2.00485 A46 1.96518 0.00000 0.00000 0.00000 0.00000 1.96518 A47 2.18487 -0.00000 -0.00000 -0.00001 -0.00001 2.18486 A48 2.13179 0.00000 0.00000 0.00000 0.00000 2.13180 A49 1.95041 -0.00000 0.00000 -0.00001 -0.00000 1.95041 A50 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A51 2.23310 -0.00000 0.00000 0.00000 0.00001 2.23311 A52 2.00540 0.00000 -0.00000 0.00001 0.00001 2.00541 A53 2.09409 -0.00000 -0.00000 -0.00000 -0.00001 2.09408 A54 2.18368 -0.00000 0.00000 -0.00000 -0.00000 2.18367 A55 2.12208 -0.00000 0.00000 -0.00000 0.00000 2.12208 A56 2.08572 0.00000 -0.00000 0.00000 0.00000 2.08572 A57 2.07538 -0.00000 -0.00000 -0.00000 -0.00000 2.07538 A58 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A59 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A60 2.07336 0.00000 -0.00000 0.00000 -0.00000 2.07336 A61 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A62 2.10240 -0.00000 -0.00000 0.00000 -0.00000 2.10239 A63 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A66 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A67 2.09272 0.00000 0.00000 0.00000 0.00000 2.09273 A68 2.08830 -0.00000 -0.00000 0.00000 -0.00000 2.08830 A69 2.10216 -0.00000 -0.00000 -0.00000 -0.00000 2.10216 A70 2.10761 -0.00000 0.00000 -0.00000 0.00000 2.10761 A71 2.07305 -0.00000 -0.00000 -0.00000 -0.00000 2.07304 A72 2.10253 0.00000 0.00000 0.00000 0.00000 2.10254 A73 3.14034 -0.00000 0.00000 -0.00001 -0.00001 3.14033 A74 3.14146 0.00001 0.00007 0.00013 0.00020 3.14166 D1 -0.01358 0.00000 -0.00001 0.00003 0.00002 -0.01356 D2 3.07308 -0.00000 0.00000 -0.00001 -0.00001 3.07308 D3 0.00462 -0.00000 0.00001 -0.00003 -0.00002 0.00460 D4 3.13696 -0.00000 0.00004 -0.00000 0.00003 3.13699 D5 -2.98137 -0.00000 0.00002 -0.00040 -0.00038 -2.98175 D6 -0.94055 -0.00001 0.00003 -0.00046 -0.00043 -0.94099 D7 1.19975 -0.00000 0.00002 -0.00039 -0.00037 1.19939 D8 0.00414 -0.00000 -0.00001 -0.00005 -0.00006 0.00407 D9 3.13583 -0.00000 0.00000 -0.00001 -0.00001 3.13582 D10 -0.01339 0.00000 0.00001 0.00004 0.00005 -0.01335 D11 3.13160 0.00000 0.00001 0.00001 0.00002 3.13162 D12 -0.01451 -0.00000 -0.00001 -0.00001 -0.00002 -0.01453 D13 -3.02578 -0.00000 -0.00002 0.00001 -0.00001 -3.02578 D14 0.00644 0.00000 0.00001 0.00004 0.00005 0.00649 D15 -3.12545 -0.00000 -0.00000 0.00000 -0.00000 -3.12545 D16 0.01859 -0.00000 -0.00000 -0.00002 -0.00002 0.01857 D17 -3.12622 0.00000 0.00000 0.00001 0.00001 -3.12621 D18 3.01463 -0.00000 0.00001 -0.00004 -0.00003 3.01460 D19 -0.13018 0.00000 0.00001 -0.00002 -0.00000 -0.13018 D20 1.71448 0.00000 0.00001 0.00009 0.00010 1.71457 D21 -0.40145 0.00000 0.00001 0.00012 0.00013 -0.40133 D22 -2.48229 0.00000 0.00001 0.00010 0.00011 -2.48218 D23 -1.26821 0.00000 -0.00000 0.00012 0.00011 -1.26809 D24 2.89905 0.00000 -0.00000 0.00014 0.00014 2.89919 D25 0.81821 -0.00000 -0.00000 0.00012 0.00012 0.81833 D26 0.01897 0.00000 0.00000 -0.00002 -0.00002 0.01896 D27 -3.06960 0.00000 -0.00001 0.00002 0.00002 -3.06959 D28 -0.01578 -0.00000 0.00001 -0.00001 -0.00000 -0.01579 D29 3.13254 -0.00000 -0.00001 0.00000 -0.00001 3.13253 D30 1.18953 0.00000 0.00001 -0.00006 -0.00005 1.18948 D31 -0.87916 -0.00000 -0.00000 -0.00004 -0.00004 -0.87920 D32 -2.98198 -0.00000 -0.00001 -0.00004 -0.00005 -2.98202 D33 -3.00402 0.00000 0.00000 -0.00007 -0.00007 -3.00409 D34 1.21048 -0.00000 -0.00001 -0.00005 -0.00006 1.21042 D35 -0.89234 -0.00000 -0.00001 -0.00005 -0.00006 -0.89240 D36 -0.91436 0.00000 0.00000 -0.00006 -0.00006 -0.91441 D37 -2.98304 -0.00000 -0.00000 -0.00004 -0.00005 -2.98309 D38 1.19733 -0.00000 -0.00001 -0.00004 -0.00005 1.19727 D39 -0.09204 0.00000 -0.00001 0.00003 0.00001 -0.09203 D40 -3.10643 0.00000 -0.00000 0.00004 0.00004 -3.10639 D41 1.90024 -0.00000 -0.00001 -0.00000 -0.00001 1.90023 D42 -1.11414 0.00000 -0.00000 0.00001 0.00001 -1.11413 D43 -2.25968 -0.00000 0.00000 -0.00004 -0.00004 -2.25972 D44 1.00912 0.00000 0.00001 -0.00003 -0.00002 1.00911 D45 0.21284 -0.00000 0.00000 0.00023 0.00023 0.21307 D46 -2.94882 -0.00000 0.00001 0.00018 0.00019 -2.94863 D47 -1.81668 0.00000 0.00001 0.00024 0.00024 -1.81643 D48 1.30485 0.00000 0.00001 0.00019 0.00020 1.30505 D49 2.36998 0.00000 -0.00000 0.00029 0.00029 2.37026 D50 -0.79168 0.00000 0.00000 0.00024 0.00024 -0.79144 D51 -3.03495 0.00000 -0.00000 0.00003 0.00003 -3.03492 D52 0.03821 0.00000 -0.00000 0.00004 0.00004 0.03825 D53 -0.01753 -0.00000 -0.00001 0.00001 0.00001 -0.01753 D54 3.05563 -0.00000 -0.00001 0.00003 0.00002 3.05564 D55 -0.00891 0.00000 0.00001 -0.00005 -0.00004 -0.00895 D56 3.06757 -0.00000 0.00000 -0.00009 -0.00009 3.06747 D57 -3.02463 0.00000 0.00001 -0.00003 -0.00001 -3.02464 D58 0.05184 -0.00000 0.00001 -0.00007 -0.00006 0.05178 D59 -3.13608 0.00000 0.00000 0.00001 0.00001 -3.13607 D60 -0.04175 0.00000 0.00000 0.00005 0.00005 -0.04170 D61 0.07205 0.00000 0.00000 0.00000 0.00000 0.07206 D62 -3.11680 0.00000 0.00000 0.00004 0.00004 -3.11676 D63 -3.12395 0.00000 0.00000 -0.00002 -0.00001 -3.12396 D64 0.06590 -0.00000 0.00000 -0.00007 -0.00007 0.06583 D65 0.06537 -0.00000 0.00001 -0.00006 -0.00005 0.06532 D66 -3.02797 -0.00000 0.00001 -0.00011 -0.00011 -3.02808 D67 -0.03049 -0.00000 -0.00001 0.00000 -0.00000 -0.03050 D68 3.06052 0.00000 -0.00001 0.00006 0.00005 3.06057 D69 3.04707 -0.00000 -0.00001 0.00002 0.00001 3.04708 D70 -0.02767 0.00000 0.00000 0.00006 0.00006 -0.02760 D71 0.03851 -0.00000 -0.00000 -0.00003 -0.00003 0.03848 D72 3.12021 -0.00000 0.00000 -0.00007 -0.00007 3.12014 D73 -3.08340 -0.00000 -0.00001 0.00002 0.00001 -3.08339 D74 -0.00170 -0.00000 -0.00000 -0.00002 -0.00003 -0.00173 D75 0.00516 0.00000 -0.00001 0.00003 0.00002 0.00518 D76 3.13963 0.00000 0.00000 0.00002 0.00002 3.13965 D77 -3.12629 0.00000 -0.00004 -0.00000 -0.00004 -3.12633 D78 0.00818 -0.00000 -0.00002 -0.00002 -0.00004 0.00814 D79 -3.10497 -0.00000 -0.00028 -0.00002 -0.00030 -3.10527 D80 0.03480 -0.00000 -0.00027 -0.00002 -0.00030 0.03450 D81 0.04409 0.00000 -0.00030 -0.00001 -0.00031 0.04378 D82 -3.09933 0.00000 -0.00029 -0.00001 -0.00030 -3.09963 D83 3.14131 -0.00000 -0.00000 -0.00001 -0.00001 3.14130 D84 0.00386 -0.00000 -0.00003 -0.00001 -0.00004 0.00382 D85 0.00153 -0.00000 -0.00001 -0.00000 -0.00001 0.00152 D86 -3.13593 -0.00000 -0.00004 -0.00000 -0.00004 -3.13597 D87 -3.14124 0.00000 0.00000 0.00000 0.00001 -3.14123 D88 0.00034 -0.00000 0.00000 -0.00000 0.00000 0.00034 D89 -0.00142 0.00000 0.00001 0.00000 0.00001 -0.00141 D90 3.14016 -0.00000 0.00001 -0.00000 0.00001 3.14017 D91 -0.00066 0.00000 0.00000 0.00000 0.00001 -0.00065 D92 -3.14065 -0.00000 -0.00001 0.00000 -0.00001 -3.14065 D93 3.13687 0.00000 0.00003 0.00000 0.00003 3.13690 D94 -0.00313 -0.00000 0.00002 0.00000 0.00002 -0.00311 D95 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D96 -3.14085 -0.00000 -0.00000 -0.00000 -0.00001 -3.14085 D97 3.13966 -0.00000 0.00001 0.00000 0.00001 3.13967 D98 -0.00084 -0.00000 0.00001 -0.00000 0.00000 -0.00084 D99 0.00045 0.00000 -0.00000 -0.00000 -0.00000 0.00045 D100 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 3.14095 0.00000 0.00001 0.00000 0.00001 3.14096 D102 -0.00055 0.00000 0.00001 0.00000 0.00001 -0.00054 D103 0.00044 -0.00000 -0.00001 -0.00000 -0.00001 0.00044 D104 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D105 -3.14124 -0.00000 -0.00001 -0.00000 -0.00001 -3.14125 D106 0.00036 0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001064 0.000006 NO RMS Displacement 0.000237 0.000004 NO Predicted change in Energy=-6.822796D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201973 5.351317 7.781618 2 9 0 0.040435 7.360322 1.084444 3 9 0 2.842443 10.170546 4.825752 4 8 0 2.578702 5.935137 5.057379 5 1 0 1.627426 5.763795 5.063605 6 7 0 4.921995 6.181706 1.627250 7 7 0 4.781414 8.222480 2.626769 8 7 0 4.643023 7.223284 3.541486 9 7 0 1.785524 7.729963 8.792496 10 7 0 0.048659 9.112177 16.070283 11 6 0 4.949421 7.536874 1.505806 12 6 0 4.716496 6.023741 2.921964 13 6 0 4.292712 7.527760 4.906267 14 6 0 2.776526 7.336354 5.162362 15 6 0 1.980228 8.100282 4.055785 16 6 0 1.297680 7.382534 3.071997 17 6 0 0.700393 8.066850 2.021549 18 6 0 0.721268 9.462444 1.946734 19 6 0 1.426372 10.134101 2.915406 20 6 0 2.058650 9.487939 3.939868 21 6 0 2.388608 7.853482 6.489006 22 6 0 2.105451 7.132920 7.633797 23 6 0 1.822407 5.506026 9.427835 24 6 0 1.637201 6.843033 9.793506 25 6 0 1.297805 7.309346 11.141025 26 6 0 1.177460 6.418857 12.217994 27 6 0 0.856457 6.876866 13.484530 28 6 0 0.648570 8.247961 13.699533 29 6 0 0.767878 9.147214 12.628435 30 6 0 1.089102 8.678407 11.366299 31 6 0 0.318876 8.723572 15.001881 32 1 0 5.106914 8.039768 0.561792 33 1 0 4.617702 5.089945 3.456267 34 1 0 1.274178 6.299597 3.072018 35 1 0 0.150489 9.959433 1.164886 36 1 0 2.330071 8.930841 6.601883 37 1 0 1.741753 4.627960 10.054070 38 1 0 1.338955 5.355318 12.071906 39 1 0 0.765727 6.183222 14.313402 40 1 0 0.607285 10.206760 12.796829 41 1 0 1.184024 9.365185 10.532282 42 1 0 4.581424 8.559398 5.100521 43 1 0 4.835323 6.861280 5.582483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318504 0.000000 3 F 5.689667 5.453989 0.000000 4 O 2.811449 4.925258 4.249930 0.000000 5 H 2.808530 4.571779 4.577368 0.966604 0.000000 6 N 6.779699 5.051080 5.519583 4.161444 4.778847 7 N 6.439686 5.059542 3.519957 3.998968 4.683049 8 N 5.238482 5.219162 3.684804 2.866823 3.679780 9 N 2.617873 7.911766 4.775833 4.219197 4.218464 10 N 9.353224 15.087891 11.634640 11.737919 11.612542 11 C 7.191032 4.930199 4.732613 4.560652 5.180482 12 C 5.512822 5.198892 4.932796 3.022915 3.767831 13 C 4.168421 5.719810 3.015639 2.344593 3.200012 14 C 3.336313 4.910824 2.854872 1.419001 1.950160 15 C 4.635495 3.624804 2.371130 2.459516 2.568919 16 C 5.208082 2.351920 3.637988 2.770870 2.587576 17 C 6.542726 1.346437 4.108219 4.157946 3.926520 18 C 7.289700 2.371919 3.645481 5.056488 4.920976 19 C 6.867066 3.600986 2.378236 4.852547 4.873885 20 C 5.647232 4.093091 1.365677 3.760544 3.913820 21 C 2.822500 5.913241 2.888108 2.401195 2.641582 22 C 1.790329 6.870956 4.201839 2.880378 2.951085 23 C 1.696478 8.730752 6.631545 4.456120 4.376182 24 C 2.567465 8.869330 6.099470 4.913409 4.851475 25 C 3.992119 10.135009 7.103172 6.367094 6.279523 26 C 4.676613 11.230990 8.455329 7.312446 7.198393 27 C 6.054826 12.436308 9.474540 8.652737 8.529086 28 C 6.769440 12.660893 9.340953 9.152124 9.039275 29 C 6.321163 11.704098 8.138360 8.421248 8.331447 30 C 5.015770 10.418906 6.933934 7.038956 6.964819 31 C 8.188428 13.986817 10.583748 10.572383 10.451885 32 H 8.233610 5.138485 5.277253 5.570605 6.128068 33 H 4.961121 5.633075 5.553336 2.726799 3.461121 34 H 4.892889 2.568602 4.529822 2.403387 2.092435 35 H 8.320124 2.602683 4.548969 6.102678 5.914789 36 H 3.771097 6.176658 2.225766 3.379579 3.590291 37 H 2.428803 9.529663 7.698512 5.232218 5.119368 38 H 4.376230 11.244133 8.829136 7.146799 7.026119 39 H 6.739368 13.301013 10.498905 9.435167 9.299311 40 H 7.160356 12.066627 8.278606 9.057170 8.976824 41 H 4.971268 9.725684 5.996953 6.609456 6.563005 42 H 4.810597 6.179583 2.386494 3.301439 4.067291 43 H 3.748428 6.593357 3.936427 2.495158 3.429915 6 7 8 9 10 6 N 0.000000 7 N 2.276743 0.000000 8 N 2.197047 1.361709 0.000000 9 N 7.973412 6.872708 5.999593 0.000000 10 N 15.522187 14.280008 13.477642 7.608772 0.000000 11 C 1.360875 1.324703 2.082358 7.946280 15.447428 12 C 1.320405 2.219416 1.352076 6.779744 14.290046 13 C 3.599974 2.432607 1.441544 4.629217 12.048138 14 C 4.293399 3.351721 2.474638 3.783501 11.383213 15 C 4.269978 3.147009 2.850281 4.755153 12.210777 16 C 4.082272 3.611114 3.381878 5.751765 13.172211 17 C 4.640169 4.128589 4.308845 6.865619 14.102638 18 C 5.339608 4.299389 4.789283 7.141329 14.143893 19 C 5.431404 3.872198 4.383112 6.359957 13.266243 20 C 4.947537 3.277051 3.459241 5.168469 12.301554 21 C 5.731454 4.558351 3.763962 2.384330 9.942864 22 C 6.701966 5.780852 4.816061 1.342161 8.906298 23 C 8.420994 7.898693 6.749367 2.313204 7.763544 24 C 8.826946 7.946765 6.947467 1.345610 6.860788 25 C 10.242961 9.244561 8.303666 2.435237 5.395197 26 C 11.235732 10.403516 9.377581 3.717900 4.834076 27 C 12.554161 11.623552 10.645290 4.858614 3.512161 28 C 12.971954 11.818932 10.963189 5.063595 2.593689 29 C 12.127532 10.816513 10.064338 4.214100 3.516365 30 C 10.759817 9.498443 8.716388 2.830020 4.837163 31 C 14.371171 13.164678 12.340573 6.457150 1.168552 32 H 2.149834 2.098443 3.124167 8.880996 16.347762 33 H 2.151707 3.244633 2.135191 6.592895 14.005995 34 H 3.925280 4.024479 3.524587 5.918723 13.355426 35 H 6.103464 5.157477 5.772140 8.113218 14.929805 36 H 6.246823 4.723600 4.198991 2.556838 9.741064 37 H 9.139987 8.793459 7.587280 3.349016 7.692178 38 H 11.073028 10.453791 9.336713 4.073438 5.636123 39 H 13.349646 12.524445 11.495622 5.823470 3.489928 40 H 12.632390 11.170982 10.528517 4.853602 3.496524 41 H 10.168902 8.760373 8.088488 2.462236 5.658845 42 H 4.222916 2.504588 2.054162 4.704858 11.882222 43 H 4.014126 3.254538 2.081753 4.512213 11.746176 11 12 13 14 15 11 C 0.000000 12 C 2.085505 0.000000 13 C 3.463305 2.525692 0.000000 14 C 4.258179 3.241268 1.549529 0.000000 15 C 3.954229 3.617283 2.529562 1.562751 0.000000 16 C 3.976429 3.682001 3.515089 2.561004 1.396020 17 C 4.312900 4.595012 4.638639 3.835187 2.403583 18 C 4.666853 5.360746 5.025639 4.368593 2.808658 19 C 4.598308 5.264980 4.355737 3.833943 2.396589 20 C 4.252983 4.483407 3.125261 2.576656 1.394696 21 C 5.611621 4.635817 2.497353 1.475766 2.479567 22 C 6.767837 5.499928 3.518442 2.568992 3.708591 23 C 8.755633 7.139337 5.534835 4.738639 5.967747 24 C 8.951993 7.574390 5.604078 4.794676 5.883858 25 C 10.306479 8.994064 6.920216 6.158876 7.161837 26 C 11.411776 9.954751 8.024701 7.292514 8.372174 27 C 12.675875 11.278099 9.263807 8.553144 9.573967 28 C 12.949515 11.732483 9.545679 8.845479 9.736375 29 C 11.991304 10.934498 8.641700 7.940789 8.721021 30 C 10.650562 9.566192 7.301994 6.567902 7.387283 31 C 14.317620 13.135925 10.915254 10.236237 11.088986 32 H 1.081142 3.128451 4.449667 5.204877 4.689116 33 H 3.146712 1.080377 2.855006 3.368537 4.046952 34 H 4.182258 3.456612 3.739572 2.775149 2.169970 35 H 5.386535 6.278966 6.088429 5.454945 3.893800 36 H 5.896960 5.261944 2.948849 2.194068 2.700896 37 H 9.582470 7.852657 6.435535 5.686383 6.934935 38 H 11.377043 9.776298 8.049259 7.330273 8.497309 39 H 13.541425 12.058145 10.136153 9.440051 10.505658 40 H 12.388286 11.484608 9.111552 8.439782 9.095497 41 H 9.949784 9.031087 6.685216 5.957202 6.646724 42 H 3.755390 3.345730 1.088745 2.181127 2.840507 43 H 4.133853 2.791765 1.093568 2.154262 3.466627 16 17 18 19 20 16 C 0.000000 17 C 1.388698 0.000000 18 C 2.434028 1.397754 0.000000 19 C 2.759022 2.366337 1.373543 0.000000 20 C 2.401042 2.746689 2.400380 1.366317 0.000000 21 C 3.617715 4.780561 5.099119 4.347153 3.046051 22 C 4.639485 5.860354 6.299629 5.633068 4.381029 23 C 6.647804 7.916427 8.534203 7.999228 6.784484 24 C 6.751667 7.923298 8.322985 7.627833 6.437253 25 C 8.069359 9.170363 9.460613 8.698079 7.561866 26 C 9.197412 10.339776 10.722421 10.020137 8.872606 27 C 10.434137 11.525639 11.824729 11.074329 9.968127 28 C 10.682454 11.679503 11.815605 10.975422 9.938658 29 C 9.732435 10.661978 10.686453 9.785218 8.790529 30 C 8.397513 9.372803 9.459293 8.581980 7.533077 31 C 12.044856 13.002532 13.082229 12.218797 11.224046 32 H 4.609051 4.642096 4.814142 4.844804 4.774988 33 H 4.052922 5.125007 6.048110 5.993382 5.111259 34 H 1.083193 2.134456 3.402290 3.840718 3.396187 35 H 3.404927 2.148985 1.088152 2.173179 3.400575 36 H 3.990386 4.937792 4.953914 3.981786 2.733195 37 H 7.518924 8.799533 9.494341 9.020952 7.816859 38 H 9.225490 10.429278 10.943908 10.328886 9.150222 39 H 11.317708 12.435513 12.794130 12.081399 10.963714 40 H 10.150135 10.986106 10.876192 9.915578 9.003828 41 H 7.720082 8.622769 8.598560 7.659423 6.651313 42 H 4.035206 4.978461 5.065833 4.148345 2.928087 43 H 4.369115 5.588497 6.075374 5.426381 4.160221 21 22 23 24 25 21 C 0.000000 22 C 1.382003 0.000000 23 C 3.803662 2.438333 0.000000 24 C 3.536289 2.228819 1.398429 0.000000 25 C 4.809076 3.603341 2.542084 1.465758 0.000000 26 C 6.028792 4.731376 3.005695 2.503884 1.402611 27 C 7.227629 5.988040 4.389651 3.772846 2.423601 28 C 7.427990 6.337110 5.209942 4.267114 2.801511 29 C 6.480208 5.549134 4.961262 3.755236 2.423009 30 C 5.114411 4.165701 3.789376 2.478444 1.403079 31 C 8.803970 7.746656 6.609326 5.692238 4.226647 32 H 6.523478 7.735917 9.788491 9.934567 11.267786 33 H 4.669422 5.285538 6.606544 7.219231 8.660425 34 H 3.915650 4.711186 6.428586 6.753185 8.131975 35 H 6.147395 7.325153 9.534384 9.293834 10.385694 36 H 1.084837 2.085143 4.469126 3.876270 4.929364 37 H 4.850988 3.502116 1.081515 2.232795 2.927182 38 H 6.205752 4.841920 2.692127 2.737399 2.164823 39 H 8.163619 6.878511 5.044198 4.650191 3.408114 40 H 6.964170 6.192729 5.909614 4.625509 3.407860 41 H 4.481557 3.772698 4.064534 2.666910 2.147088 42 H 2.689730 3.818739 5.971675 5.799867 6.988023 43 H 2.791534 3.425475 5.069626 5.287819 6.603952 26 27 28 29 30 26 C 0.000000 27 C 1.384532 0.000000 28 C 2.412530 1.403333 0.000000 29 C 2.789292 2.428008 1.403617 0.000000 30 C 2.416352 2.790444 2.413158 1.384180 0.000000 31 C 3.714687 2.449830 1.425137 2.452411 3.716550 32 H 12.407055 13.653420 13.875173 12.870803 11.545044 33 H 9.506268 10.858458 11.430291 10.742963 9.375323 34 H 9.147265 10.436864 10.822734 9.984507 8.630648 35 H 11.651676 12.719051 12.660750 11.508859 10.324285 36 H 6.259336 7.332201 7.326008 6.229494 4.929846 37 H 2.865015 4.196354 5.252509 5.291451 4.307437 38 H 1.085605 2.131530 3.390160 3.874833 3.406351 39 H 2.148437 1.084621 2.157245 3.409453 3.875040 40 H 3.874062 3.409283 2.157191 1.084797 2.148122 41 H 3.394483 3.874893 3.400938 2.148150 1.084554 42 H 8.174797 9.327266 9.460832 8.459205 7.174291 43 H 7.589843 8.847257 9.237872 8.450743 7.126615 31 32 33 34 35 31 C 0.000000 32 H 15.228561 0.000000 33 H 12.844623 4.161583 0.000000 34 H 12.211056 4.900949 3.576319 0.000000 35 H 13.893097 5.349297 6.994164 4.277176 0.000000 36 H 8.639897 6.707278 5.466319 4.527505 5.947228 37 H 6.578712 10.633348 7.212178 7.194584 10.486864 38 H 4.579351 12.405100 9.222247 9.049521 11.898463 39 H 2.669655 14.539582 11.571964 11.253479 13.693859 40 H 2.673066 13.215092 11.380305 10.501553 11.643536 41 H 4.597549 10.796132 8.951972 8.066071 9.442957 42 H 10.781150 4.598502 3.839530 4.489922 6.089540 43 H 10.610913 5.164294 2.775929 4.393140 7.145725 36 37 38 39 40 36 H 0.000000 37 H 5.547837 0.000000 38 H 6.609676 2.182420 0.000000 39 H 8.334513 4.638252 2.457300 0.000000 40 H 6.555403 6.319237 4.959571 4.302785 0.000000 41 H 4.117051 4.793855 4.298078 4.959509 2.483757 42 H 2.731419 6.932357 8.329462 10.250996 8.817071 43 H 3.405664 5.878178 7.523637 9.656621 9.006405 41 42 43 41 H 0.000000 42 H 6.457216 0.000000 43 H 6.640936 1.783355 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): 0.3458457 0.0570053 0.0542764 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 2809.9246435503 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= 0.000170 -0.000057 0.000003 Rot= 1.000000 0.000001 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1728 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3230 1146. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60468752 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 0.000000534 -0.000004119 -0.000004853 2 9 0.000002585 -0.000001025 0.000002239 3 9 0.000005545 0.000005277 0.000007112 4 8 -0.000003611 -0.000005181 0.000000120 5 1 0.000005446 -0.000001096 0.000002665 6 7 0.000003891 -0.000001075 0.000008368 7 7 0.000002791 0.000003697 0.000002286 8 7 -0.000003491 0.000002424 0.000005101 9 7 -0.000001809 -0.000000242 0.000001439 10 7 -0.000004283 0.000002373 -0.000001239 11 6 -0.000000322 -0.000004140 0.000000835 12 6 0.000001771 -0.000005932 -0.000008697 13 6 0.000008046 0.000001924 -0.000001366 14 6 0.000001924 0.000001496 -0.000004998 15 6 0.000002547 -0.000003603 0.000001387 16 6 0.000000527 -0.000004598 0.000000192 17 6 -0.000000433 -0.000006352 -0.000004124 18 6 -0.000001333 0.000001809 -0.000001859 19 6 0.000002508 -0.000004244 0.000002642 20 6 -0.000010116 -0.000003217 -0.000014668 21 6 -0.000003437 0.000007224 0.000007679 22 6 0.000003818 0.000003082 -0.000001512 23 6 -0.000000341 -0.000000582 0.000009503 24 6 0.000001316 0.000000370 -0.000006639 25 6 -0.000000957 -0.000002963 0.000000587 26 6 -0.000000916 0.000000657 0.000003263 27 6 -0.000000633 -0.000003165 -0.000001801 28 6 -0.000004308 0.000005133 0.000003902 29 6 -0.000001676 0.000001327 -0.000005403 30 6 -0.000003654 0.000008972 0.000002045 31 6 -0.000000465 0.000000285 -0.000003529 32 1 0.000000674 -0.000001448 0.000004344 33 1 0.000002911 0.000002725 -0.000001851 34 1 0.000003674 0.000000750 0.000001403 35 1 0.000002013 -0.000004710 -0.000000480 36 1 -0.000002700 -0.000003878 -0.000002055 37 1 0.000000894 0.000004088 -0.000000439 38 1 -0.000000236 0.000004013 0.000001004 39 1 -0.000001050 0.000003515 -0.000001778 40 1 -0.000002896 -0.000000620 -0.000001906 41 1 -0.000002074 -0.000001699 0.000000953 42 1 -0.000002314 -0.000000662 0.000000018 43 1 -0.000000362 0.000003411 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014668 RMS 0.000003792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011692 RMS 0.000001956 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= -8.50D-09 DEPred=-6.82D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.19D-03 DXMaxT set to 2.77D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00132 0.00450 0.00612 0.01017 0.01156 Eigenvalues --- 0.01282 0.01533 0.01573 0.01684 0.01796 Eigenvalues --- 0.01814 0.01829 0.01999 0.02041 0.02047 Eigenvalues --- 0.02096 0.02119 0.02127 0.02168 0.02172 Eigenvalues --- 0.02173 0.02189 0.02204 0.02206 0.02213 Eigenvalues --- 0.02244 0.02268 0.02302 0.02330 0.02451 Eigenvalues --- 0.02465 0.02474 0.02965 0.03555 0.05118 Eigenvalues --- 0.05481 0.05713 0.06311 0.07114 0.07378 Eigenvalues --- 0.08287 0.08422 0.09373 0.12715 0.14714 Eigenvalues --- 0.15775 0.15889 0.15983 0.15999 0.16002 Eigenvalues --- 0.16004 0.16011 0.16022 0.16059 0.16073 Eigenvalues --- 0.17037 0.17686 0.20871 0.22058 0.22571 Eigenvalues --- 0.22943 0.23170 0.23611 0.23665 0.23909 Eigenvalues --- 0.24001 0.24370 0.24921 0.24946 0.24957 Eigenvalues --- 0.25008 0.25356 0.25750 0.26134 0.26378 Eigenvalues --- 0.26461 0.28407 0.31432 0.33125 0.34085 Eigenvalues --- 0.34330 0.34595 0.34853 0.35010 0.35056 Eigenvalues --- 0.35140 0.35183 0.35305 0.35445 0.35614 Eigenvalues --- 0.35798 0.36218 0.36846 0.37918 0.38951 Eigenvalues --- 0.40606 0.41158 0.41451 0.42042 0.42319 Eigenvalues --- 0.43826 0.44364 0.44483 0.45178 0.45678 Eigenvalues --- 0.46163 0.46625 0.46703 0.48323 0.49139 Eigenvalues --- 0.49511 0.50592 0.51041 0.51209 0.51914 Eigenvalues --- 0.53136 0.53802 0.54688 0.55671 0.57810 Eigenvalues --- 0.59433 0.68044 1.22475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.13847884D-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: 1.77220 -0.50716 -0.26505 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029510 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38323 0.00000 0.00000 0.00001 0.00001 3.38324 R2 3.20588 0.00000 0.00001 0.00001 0.00002 3.20590 R3 2.54440 -0.00000 0.00001 -0.00001 0.00000 2.54440 R4 2.58076 0.00001 -0.00001 0.00002 0.00001 2.58077 R5 1.82662 -0.00000 0.00001 -0.00001 0.00000 1.82662 R6 2.68152 0.00000 -0.00004 0.00002 -0.00001 2.68151 R7 2.57168 -0.00000 -0.00000 -0.00000 -0.00001 2.57168 R8 2.49520 -0.00001 -0.00000 -0.00001 -0.00001 2.49519 R9 2.57326 -0.00000 -0.00001 -0.00000 -0.00001 2.57325 R10 2.50333 -0.00000 0.00000 0.00000 0.00000 2.50333 R11 2.55505 0.00001 0.00000 0.00001 0.00001 2.55507 R12 2.72412 -0.00000 -0.00000 -0.00001 -0.00001 2.72412 R13 2.53632 -0.00000 -0.00000 -0.00000 -0.00000 2.53631 R14 2.54283 -0.00000 -0.00000 -0.00000 -0.00000 2.54283 R15 2.20824 0.00000 -0.00000 0.00000 -0.00000 2.20824 R16 2.04306 -0.00000 0.00000 -0.00001 -0.00000 2.04306 R17 2.04162 -0.00000 0.00000 -0.00001 -0.00001 2.04161 R18 2.92819 0.00000 0.00002 0.00000 0.00002 2.92820 R19 2.05743 -0.00000 0.00000 -0.00000 -0.00000 2.05743 R20 2.06654 -0.00000 0.00000 -0.00001 -0.00000 2.06654 R21 2.95317 -0.00000 0.00003 -0.00002 0.00001 2.95319 R22 2.78879 0.00000 -0.00000 0.00001 0.00001 2.78880 R23 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63809 R24 2.63559 0.00000 -0.00001 0.00001 -0.00000 2.63559 R25 2.62426 0.00000 -0.00000 0.00000 0.00000 2.62426 R26 2.04694 -0.00000 -0.00000 -0.00000 -0.00001 2.04693 R27 2.64137 0.00000 -0.00001 0.00001 0.00000 2.64137 R28 2.59562 -0.00000 -0.00001 0.00000 -0.00001 2.59561 R29 2.05631 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R30 2.58197 -0.00001 0.00001 -0.00001 -0.00001 2.58196 R31 2.61161 -0.00000 0.00000 -0.00001 -0.00000 2.61160 R32 2.05005 -0.00000 -0.00000 -0.00001 -0.00001 2.05004 R33 2.64265 -0.00000 -0.00000 -0.00000 -0.00000 2.64264 R34 2.04377 -0.00000 0.00000 -0.00001 -0.00000 2.04376 R35 2.76988 0.00000 0.00000 0.00000 0.00000 2.76988 R36 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R37 2.65144 0.00000 -0.00000 0.00001 0.00001 2.65144 R38 2.61639 -0.00000 -0.00000 -0.00000 -0.00001 2.61638 R39 2.05150 -0.00000 0.00001 -0.00001 -0.00000 2.05150 R40 2.65191 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.04964 -0.00000 0.00000 -0.00001 -0.00000 2.04964 R42 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R43 2.69312 -0.00000 0.00000 -0.00001 -0.00000 2.69311 R44 2.61572 -0.00000 0.00000 -0.00001 -0.00001 2.61572 R45 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R46 2.04951 -0.00000 0.00000 -0.00001 -0.00000 2.04951 A1 1.54810 -0.00000 -0.00000 -0.00001 -0.00001 1.54810 A2 1.88784 0.00000 0.00000 0.00000 0.00001 1.88785 A3 1.78214 -0.00000 0.00001 -0.00001 0.00000 1.78214 A4 1.77373 -0.00000 -0.00000 -0.00000 -0.00001 1.77373 A5 1.91525 -0.00000 0.00001 -0.00001 0.00000 1.91525 A6 2.10097 -0.00000 0.00000 -0.00001 -0.00001 2.10096 A7 2.25802 0.00001 -0.00001 0.00002 0.00001 2.25803 A8 1.95551 -0.00000 -0.00000 -0.00000 -0.00001 1.95550 A9 2.02341 0.00000 -0.00000 0.00001 0.00001 2.02341 A10 2.14606 -0.00000 0.00000 0.00000 0.00000 2.14606 A11 2.11368 -0.00000 -0.00000 -0.00001 -0.00001 2.11367 A12 1.93008 0.00000 -0.00001 0.00001 -0.00000 1.93008 A13 2.21751 -0.00000 0.00000 -0.00001 -0.00001 2.21750 A14 2.13559 0.00000 0.00001 0.00000 0.00001 2.13560 A15 1.94783 -0.00000 0.00000 -0.00000 -0.00000 1.94783 A16 1.88033 0.00000 0.00000 0.00000 0.00000 1.88033 A17 1.91360 0.00000 -0.00000 0.00001 0.00001 1.91360 A18 1.92520 -0.00000 -0.00002 -0.00000 -0.00002 1.92518 A19 1.88391 0.00000 0.00001 -0.00000 0.00000 1.88392 A20 1.91302 -0.00000 0.00001 -0.00000 0.00001 1.91303 A21 1.81951 0.00000 -0.00000 0.00000 0.00000 1.81951 A22 1.93830 0.00000 0.00000 0.00001 0.00002 1.93831 A23 1.95615 -0.00000 0.00003 -0.00003 -0.00000 1.95614 A24 1.89776 -0.00000 -0.00004 0.00001 -0.00003 1.89773 A25 1.94173 0.00000 -0.00002 0.00001 -0.00001 1.94172 A26 1.90849 0.00000 0.00003 -0.00001 0.00003 1.90852 A27 2.09071 0.00000 -0.00002 0.00001 -0.00001 2.09069 A28 2.11363 -0.00000 -0.00000 0.00000 -0.00000 2.11363 A29 2.07198 -0.00000 0.00002 -0.00001 0.00001 2.07199 A30 2.08288 -0.00000 -0.00001 0.00000 -0.00001 2.08287 A31 2.12306 -0.00000 -0.00002 -0.00001 -0.00002 2.12303 A32 2.07526 0.00000 0.00003 0.00000 0.00003 2.07529 A33 2.06997 0.00000 0.00000 0.00000 0.00000 2.06998 A34 2.08748 -0.00000 -0.00001 0.00000 -0.00001 2.08747 A35 2.12478 -0.00000 0.00001 -0.00000 0.00001 2.12478 A36 2.04672 -0.00000 -0.00001 0.00000 -0.00001 2.04671 A37 2.07904 -0.00000 0.00001 -0.00001 0.00001 2.07905 A38 2.15634 0.00000 -0.00000 0.00000 0.00000 2.15634 A39 2.13540 0.00000 0.00002 -0.00001 0.00001 2.13542 A40 2.06652 -0.00000 0.00002 -0.00001 0.00001 2.06653 A41 2.11249 -0.00000 0.00000 -0.00000 -0.00000 2.11249 A42 2.10230 0.00000 -0.00003 0.00001 -0.00001 2.10229 A43 2.23421 -0.00001 -0.00002 -0.00002 -0.00004 2.23417 A44 2.04397 0.00000 0.00001 0.00001 0.00002 2.04399 A45 2.00485 0.00000 0.00000 0.00002 0.00002 2.00487 A46 1.96518 0.00000 0.00000 0.00000 0.00000 1.96518 A47 2.18486 -0.00000 -0.00001 -0.00001 -0.00001 2.18485 A48 2.13180 0.00000 0.00000 0.00000 0.00001 2.13180 A49 1.95041 -0.00000 -0.00000 0.00000 -0.00000 1.95040 A50 2.09963 0.00000 0.00000 0.00000 0.00001 2.09963 A51 2.23311 -0.00000 0.00000 -0.00000 -0.00000 2.23310 A52 2.00541 0.00000 0.00001 0.00000 0.00001 2.00542 A53 2.09408 0.00000 -0.00000 0.00000 -0.00000 2.09408 A54 2.18367 -0.00000 -0.00000 -0.00001 -0.00001 2.18366 A55 2.12208 0.00000 -0.00000 0.00000 -0.00000 2.12208 A56 2.08572 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07538 -0.00000 -0.00000 -0.00000 -0.00000 2.07538 A58 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A59 2.10120 -0.00000 -0.00001 0.00000 -0.00000 2.10120 A60 2.07336 -0.00000 0.00000 -0.00000 0.00000 2.07336 A61 2.09174 0.00000 0.00000 0.00000 0.00000 2.09175 A62 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A63 2.08905 -0.00000 -0.00000 0.00000 -0.00000 2.08904 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09029 A65 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A66 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A67 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A68 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A69 2.10216 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A70 2.10761 -0.00000 -0.00000 0.00000 -0.00000 2.10761 A71 2.07304 -0.00000 0.00000 -0.00000 -0.00000 2.07304 A72 2.10254 0.00000 0.00000 0.00000 0.00000 2.10254 A73 3.14033 0.00000 -0.00001 0.00001 -0.00000 3.14033 A74 3.14166 -0.00000 0.00006 -0.00008 -0.00002 3.14164 D1 -0.01356 -0.00000 0.00003 -0.00010 -0.00007 -0.01363 D2 3.07308 -0.00000 -0.00001 -0.00005 -0.00006 3.07301 D3 0.00460 0.00000 -0.00003 0.00009 0.00005 0.00465 D4 3.13699 0.00000 -0.00002 0.00003 0.00001 3.13700 D5 -2.98175 -0.00000 -0.00033 0.00000 -0.00032 -2.98207 D6 -0.94099 -0.00000 -0.00038 0.00002 -0.00035 -0.94134 D7 1.19939 -0.00000 -0.00031 0.00000 -0.00031 1.19908 D8 0.00407 0.00000 -0.00003 0.00010 0.00007 0.00414 D9 3.13582 0.00000 -0.00001 0.00002 0.00001 3.13583 D10 -0.01335 -0.00000 0.00002 -0.00008 -0.00005 -0.01340 D11 3.13162 -0.00000 0.00001 -0.00002 -0.00001 3.13160 D12 -0.01453 0.00000 -0.00000 0.00002 0.00002 -0.01451 D13 -3.02578 -0.00000 0.00002 -0.00002 0.00000 -3.02578 D14 0.00649 -0.00000 0.00002 -0.00007 -0.00005 0.00644 D15 -3.12545 -0.00000 0.00000 0.00000 0.00000 -3.12545 D16 0.01857 0.00000 -0.00001 0.00004 0.00002 0.01860 D17 -3.12621 -0.00000 0.00000 -0.00002 -0.00001 -3.12622 D18 3.01460 0.00000 -0.00004 0.00007 0.00004 3.01464 D19 -0.13018 0.00000 -0.00002 0.00002 -0.00000 -0.13018 D20 1.71457 0.00000 0.00006 0.00004 0.00010 1.71468 D21 -0.40133 0.00000 0.00008 0.00005 0.00013 -0.40120 D22 -2.48218 0.00000 0.00007 0.00004 0.00011 -2.48207 D23 -1.26809 -0.00000 0.00009 -0.00000 0.00009 -1.26800 D24 2.89919 0.00000 0.00011 0.00000 0.00012 2.89931 D25 0.81833 -0.00000 0.00010 0.00000 0.00010 0.81843 D26 0.01896 0.00000 -0.00001 0.00008 0.00006 0.01902 D27 -3.06959 0.00000 0.00002 0.00004 0.00006 -3.06953 D28 -0.01579 -0.00000 -0.00001 -0.00001 -0.00002 -0.01581 D29 3.13253 -0.00000 0.00001 -0.00003 -0.00002 3.13251 D30 1.18948 0.00000 -0.00005 0.00002 -0.00003 1.18945 D31 -0.87920 -0.00000 -0.00003 -0.00000 -0.00003 -0.87923 D32 -2.98202 -0.00000 -0.00003 -0.00001 -0.00004 -2.98206 D33 -3.00409 0.00000 -0.00006 0.00002 -0.00004 -3.00413 D34 1.21042 -0.00000 -0.00004 -0.00000 -0.00004 1.21038 D35 -0.89240 -0.00000 -0.00004 -0.00001 -0.00005 -0.89245 D36 -0.91441 0.00000 -0.00005 0.00001 -0.00004 -0.91445 D37 -2.98309 -0.00000 -0.00003 -0.00001 -0.00004 -2.98313 D38 1.19727 -0.00000 -0.00003 -0.00002 -0.00005 1.19723 D39 -0.09203 -0.00000 0.00003 -0.00001 0.00002 -0.09201 D40 -3.10639 0.00000 0.00004 -0.00000 0.00003 -3.10636 D41 1.90023 -0.00000 0.00000 0.00000 0.00001 1.90024 D42 -1.11413 0.00000 0.00001 0.00001 0.00002 -1.11411 D43 -2.25972 0.00000 -0.00003 0.00002 -0.00001 -2.25973 D44 1.00911 0.00000 -0.00002 0.00003 0.00000 1.00911 D45 0.21307 0.00000 0.00018 0.00002 0.00020 0.21328 D46 -2.94863 0.00000 0.00014 0.00003 0.00017 -2.94846 D47 -1.81643 0.00000 0.00018 0.00003 0.00021 -1.81622 D48 1.30505 0.00000 0.00014 0.00004 0.00018 1.30523 D49 2.37026 0.00000 0.00022 0.00002 0.00024 2.37050 D50 -0.79144 0.00000 0.00018 0.00003 0.00021 -0.79123 D51 -3.03492 0.00000 0.00003 0.00000 0.00003 -3.03489 D52 0.03825 0.00000 0.00004 -0.00001 0.00003 0.03828 D53 -0.01753 -0.00000 0.00002 -0.00000 0.00001 -0.01751 D54 3.05564 -0.00000 0.00002 -0.00001 0.00001 3.05566 D55 -0.00895 -0.00000 -0.00004 -0.00002 -0.00006 -0.00901 D56 3.06747 -0.00000 -0.00007 0.00001 -0.00006 3.06741 D57 -3.02464 -0.00000 -0.00003 -0.00002 -0.00005 -3.02469 D58 0.05178 -0.00000 -0.00006 0.00001 -0.00005 0.05173 D59 -3.13607 0.00000 0.00001 0.00001 0.00002 -3.13606 D60 -0.04170 0.00000 0.00004 -0.00001 0.00003 -0.04167 D61 0.07206 0.00000 -0.00000 0.00002 0.00002 0.07208 D62 -3.11676 0.00000 0.00003 0.00000 0.00003 -3.11672 D63 -3.12396 -0.00000 -0.00002 -0.00001 -0.00003 -3.12399 D64 0.06583 -0.00000 -0.00006 -0.00001 -0.00007 0.06577 D65 0.06532 -0.00000 -0.00005 0.00001 -0.00004 0.06528 D66 -3.02808 -0.00000 -0.00009 0.00001 -0.00008 -3.02815 D67 -0.03050 -0.00000 0.00001 -0.00000 0.00001 -0.03049 D68 3.06057 0.00000 0.00005 -0.00000 0.00005 3.06062 D69 3.04708 0.00000 0.00002 0.00002 0.00004 3.04712 D70 -0.02760 0.00000 0.00005 -0.00001 0.00004 -0.02757 D71 0.03848 -0.00000 -0.00002 -0.00005 -0.00007 0.03841 D72 3.12014 -0.00000 -0.00006 -0.00000 -0.00006 3.12007 D73 -3.08339 -0.00000 0.00002 -0.00006 -0.00004 -3.08343 D74 -0.00173 -0.00000 -0.00002 -0.00001 -0.00003 -0.00176 D75 0.00518 -0.00000 0.00003 -0.00006 -0.00003 0.00515 D76 3.13965 -0.00000 0.00001 -0.00004 -0.00003 3.13962 D77 -3.12633 0.00000 0.00002 -0.00000 0.00002 -3.12631 D78 0.00814 0.00000 0.00000 0.00002 0.00002 0.00816 D79 -3.10527 0.00000 0.00015 0.00001 0.00016 -3.10511 D80 0.03450 0.00000 0.00015 0.00001 0.00016 0.03466 D81 0.04378 0.00000 0.00017 -0.00001 0.00016 0.04394 D82 -3.09963 0.00000 0.00017 -0.00002 0.00015 -3.09948 D83 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D84 0.00382 0.00000 0.00001 -0.00000 0.00001 0.00383 D85 0.00152 0.00000 0.00000 0.00000 0.00001 0.00152 D86 -3.13597 0.00000 0.00002 0.00000 0.00002 -3.13595 D87 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D88 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D89 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D90 3.14017 -0.00000 -0.00001 -0.00000 -0.00001 3.14016 D91 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D93 3.13690 -0.00000 -0.00002 -0.00000 -0.00002 3.13688 D94 -0.00311 -0.00000 -0.00001 -0.00000 -0.00001 -0.00312 D95 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00034 D96 -3.14085 0.00000 -0.00000 0.00001 0.00001 -3.14085 D97 3.13967 -0.00000 -0.00001 0.00000 -0.00001 3.13966 D98 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D99 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D100 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D101 3.14096 -0.00000 -0.00000 -0.00000 -0.00001 3.14095 D102 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 -3.14114 0.00000 0.00001 0.00000 0.00001 -3.14113 D105 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D106 0.00036 0.00000 0.00001 -0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001464 0.000006 NO RMS Displacement 0.000295 0.000004 NO Predicted change in Energy=-3.134814D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201949 5.351378 7.781583 2 9 0 0.040636 7.360478 1.084129 3 9 0 2.842394 10.170602 4.825718 4 8 0 2.578404 5.935195 5.057365 5 1 0 1.627125 5.763867 5.063810 6 7 0 4.922003 6.181556 1.627442 7 7 0 4.781541 8.222357 2.626926 8 7 0 4.642918 7.223187 3.541633 9 7 0 1.785312 7.729995 8.792476 10 7 0 0.048848 9.112035 16.070394 11 6 0 4.949566 7.536717 1.505987 12 6 0 4.716308 6.023624 2.922124 13 6 0 4.292507 7.527733 4.906368 14 6 0 2.776282 7.336397 5.162344 15 6 0 1.980149 8.100369 4.055667 16 6 0 1.297661 7.382640 3.071827 17 6 0 0.700559 8.066974 2.021284 18 6 0 0.721589 9.462563 1.946403 19 6 0 1.426623 10.134184 2.915147 20 6 0 2.058693 9.488015 3.939728 21 6 0 2.388297 7.853555 6.488960 22 6 0 2.105253 7.132979 7.633768 23 6 0 1.822537 5.506069 9.427848 24 6 0 1.637186 6.843056 9.793505 25 6 0 1.297834 7.309338 11.141048 26 6 0 1.177883 6.418865 12.218075 27 6 0 0.856923 6.876840 13.484630 28 6 0 0.648684 8.247888 13.699602 29 6 0 0.767599 9.147126 12.628447 30 6 0 1.088784 8.678354 11.366291 31 6 0 0.319040 8.723463 15.001973 32 1 0 5.107228 8.039587 0.561991 33 1 0 4.617346 5.089840 3.456411 34 1 0 1.274087 6.299707 3.071906 35 1 0 0.151009 9.959577 1.164429 36 1 0 2.329636 8.930908 6.601798 37 1 0 1.742029 4.628006 10.054102 38 1 0 1.339671 5.355368 12.072012 39 1 0 0.766502 6.183209 14.313545 40 1 0 0.606736 10.206635 12.796814 41 1 0 1.183410 9.365118 10.532232 42 1 0 4.581221 8.559374 5.100599 43 1 0 4.835039 6.861268 5.582662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318720 0.000000 3 F 5.689660 5.454001 0.000000 4 O 2.811392 4.925272 4.249944 0.000000 5 H 2.808356 4.572087 4.577431 0.966605 0.000000 6 N 6.779480 5.051018 5.519622 4.161433 4.779049 7 N 6.439512 5.059569 3.520033 3.998995 4.683259 8 N 5.238242 5.219116 3.684836 2.866808 3.679898 9 N 2.617882 7.911957 4.775893 4.219165 4.218250 10 N 9.353222 15.088279 11.634741 11.737877 11.612325 11 C 7.190842 4.930174 4.732667 4.560655 5.180706 12 C 5.512555 5.198780 4.932813 3.022865 3.767936 13 C 4.168191 5.719781 3.015641 2.344595 3.200042 14 C 3.336252 4.910823 2.854891 1.418994 1.950160 15 C 4.635580 3.624802 2.371141 2.459530 2.569089 16 C 5.208221 2.351924 3.638002 2.770877 2.587850 17 C 6.542911 1.346438 4.108230 4.157952 3.926804 18 C 7.289899 2.371913 3.645488 5.056497 4.921237 19 C 6.867210 3.600976 2.378238 4.852546 4.874077 20 C 5.647312 4.093094 1.365683 3.760550 3.913961 21 C 2.822497 5.913276 2.888128 2.401189 2.641445 22 C 1.790336 6.871112 4.201865 2.880349 2.950892 23 C 1.696487 8.731074 6.631559 4.456075 4.376011 24 C 2.567467 8.869607 6.099507 4.913361 4.851264 25 C 3.992122 10.135324 7.103231 6.367050 6.279311 26 C 4.676612 11.231417 8.455357 7.312398 7.198219 27 C 6.054822 12.436746 9.474582 8.652686 8.528900 28 C 6.769442 12.661255 9.341039 9.152083 9.039061 29 C 6.321167 11.704353 8.138480 8.421211 8.331205 30 C 5.015778 10.419130 6.934050 7.038922 6.964576 31 C 8.188427 13.987196 10.583841 10.572341 10.451669 32 H 8.233446 5.138499 5.277316 5.570620 6.128326 33 H 4.960812 5.632921 5.553341 2.726713 3.461136 34 H 4.892987 2.568637 4.529820 2.403364 2.092712 35 H 8.320372 2.602681 4.548970 6.102692 5.915072 36 H 3.771104 6.176605 2.225808 3.379564 3.590136 37 H 2.428813 9.530035 7.698517 5.232174 5.119219 38 H 4.376222 11.244623 8.829124 7.146743 7.025981 39 H 6.739360 13.301515 10.498928 9.435113 9.299146 40 H 7.160360 12.066817 8.278758 9.057137 8.976566 41 H 4.971277 9.725799 5.997110 6.609428 6.562738 42 H 4.810390 6.179506 2.386449 3.301433 4.067296 43 H 3.748091 6.593353 3.936405 2.495185 3.429899 6 7 8 9 10 6 N 0.000000 7 N 2.276745 0.000000 8 N 2.197046 1.361707 0.000000 9 N 7.973344 6.872686 5.999510 0.000000 10 N 15.522056 14.279942 13.477503 7.608773 0.000000 11 C 1.360872 1.324704 2.082351 7.946243 15.447350 12 C 1.320399 2.219420 1.352083 6.779637 14.289873 13 C 3.599974 2.432594 1.441540 4.629122 12.047993 14 C 4.293403 3.351765 2.474642 3.783491 11.383204 15 C 4.269968 3.147059 2.850267 4.755260 12.210940 16 C 4.082243 3.611161 3.381847 5.751894 13.172436 17 C 4.640097 4.128602 4.308785 6.865805 14.102991 18 C 5.339496 4.299352 4.789194 7.141569 14.144347 19 C 5.431311 3.872161 4.383029 6.360172 13.266634 20 C 4.947513 3.277078 3.459212 5.168610 12.301784 21 C 5.731458 4.558392 3.763963 2.384333 9.942870 22 C 6.701884 5.780807 4.815959 1.342160 8.906296 23 C 8.420766 7.898510 6.749116 2.313208 7.763529 24 C 8.826788 7.946653 6.947290 1.345608 6.860789 25 C 10.242812 9.244463 8.303501 2.435237 5.395195 26 C 11.235491 10.403320 9.377316 3.717897 4.834071 27 C 12.553932 11.623372 10.645041 4.858609 3.512159 28 C 12.971817 11.818854 10.963041 5.063598 2.593686 29 C 12.127481 10.816531 10.064285 4.214104 3.516366 30 C 10.759774 9.498467 8.716344 2.830028 4.837161 31 C 14.371035 13.164605 12.340428 6.457150 1.168552 32 H 2.149831 2.098436 3.124157 8.880983 16.347719 33 H 2.151694 3.244637 2.135202 6.592755 14.005777 34 H 3.925268 4.024528 3.524555 5.918783 13.355564 35 H 6.103295 5.157389 5.772017 8.113513 14.930391 36 H 6.246881 4.723716 4.199071 2.556863 9.741104 37 H 9.139713 8.793232 7.586988 3.349016 7.692148 38 H 11.072702 10.453504 9.336357 4.073427 5.636118 39 H 13.349360 12.524206 11.495314 5.823463 3.489924 40 H 12.632405 11.171078 10.528538 4.853608 3.496529 41 H 10.168944 8.760497 8.088544 2.462248 5.658845 42 H 4.222910 2.504549 2.054160 4.704778 11.882098 43 H 4.014142 3.254505 2.081753 4.512031 11.745897 11 12 13 14 15 11 C 0.000000 12 C 2.085498 0.000000 13 C 3.463293 2.525703 0.000000 14 C 4.258196 3.241243 1.549539 0.000000 15 C 3.954239 3.617230 2.529546 1.562759 0.000000 16 C 3.976431 3.681913 3.515067 2.561000 1.396018 17 C 4.312860 4.594891 4.638596 3.835183 2.403576 18 C 4.666758 5.360607 5.025576 4.368595 2.808654 19 C 4.598227 5.264863 4.355668 3.833939 2.396577 20 C 4.252976 4.483351 3.125223 2.576661 1.394694 21 C 5.611640 4.635796 2.497354 1.475769 2.479600 22 C 6.767778 5.499807 3.518327 2.568968 3.708680 23 C 8.755439 7.139063 5.534587 4.738592 5.967878 24 C 8.951870 7.574189 5.603893 4.794640 5.883982 25 C 10.306369 8.993873 6.920043 6.158851 7.161977 26 C 11.411574 9.954465 8.024433 7.292468 8.372335 27 C 12.675687 11.277826 9.263556 8.553103 9.574132 28 C 12.949424 11.732304 9.545524 8.845466 9.736531 29 C 11.991305 10.934408 8.641639 7.940796 8.721155 30 C 10.650566 9.566111 7.301943 6.567911 7.387410 31 C 14.317534 13.135748 10.915102 10.236225 11.089146 32 H 1.081140 3.128442 4.449649 5.204904 4.689146 33 H 3.146702 1.080375 2.855033 3.368492 4.046875 34 H 4.182277 3.456522 3.739540 2.775113 2.169952 35 H 5.386377 6.278788 6.088348 5.454948 3.893799 36 H 5.897041 5.261987 2.948940 2.194080 2.700874 37 H 9.582232 7.852337 6.435256 5.686331 6.935073 38 H 11.376753 9.775925 8.048905 7.330201 8.497473 39 H 13.541180 12.057815 10.135849 9.439997 10.505832 40 H 12.388358 11.484584 9.111562 8.439806 9.095618 41 H 9.949878 9.031096 6.685268 5.957235 6.646824 42 H 3.755361 3.345748 1.088744 2.181121 2.840448 43 H 4.133839 2.791811 1.093567 2.154273 3.466624 16 17 18 19 20 16 C 0.000000 17 C 1.388699 0.000000 18 C 2.434033 1.397754 0.000000 19 C 2.759017 2.366330 1.373540 0.000000 20 C 2.401047 2.746691 2.400383 1.366314 0.000000 21 C 3.617740 4.780599 5.099181 4.347209 3.046093 22 C 4.639595 5.860502 6.299810 5.633219 4.381129 23 C 6.648008 7.916707 8.534515 7.999467 6.784624 24 C 6.751842 7.923551 8.323289 7.628084 6.437404 25 C 8.069554 9.170651 9.460969 8.698379 7.562047 26 C 9.197666 10.340147 10.722851 10.020476 8.872797 27 C 10.434392 11.526021 11.825183 11.074693 9.968331 28 C 10.682669 11.679834 11.816024 10.975781 9.938872 29 C 9.732593 10.662229 10.686800 9.785540 8.790732 30 C 8.397656 9.373028 9.459604 8.582273 7.533267 31 C 12.045077 13.002877 13.082669 12.219175 11.224268 32 H 4.609084 4.642091 4.814071 4.844743 4.774999 33 H 4.052795 5.124854 6.047954 5.993253 5.111188 34 H 1.083190 2.134472 3.402303 3.840710 3.396179 35 H 3.404936 2.148989 1.088150 2.173176 3.400576 36 H 3.990339 4.937751 4.953905 3.981797 2.733202 37 H 7.519151 8.799848 9.494684 9.021206 7.817002 38 H 9.225775 10.429689 10.944361 10.329222 9.150399 39 H 11.317994 12.435940 12.794623 12.081781 10.963921 40 H 10.150256 10.986309 10.876500 9.915887 9.004030 41 H 7.720162 8.622908 8.598792 7.659673 6.651490 42 H 4.035143 4.978370 5.065714 4.148219 2.927993 43 H 4.369114 5.588475 6.075325 5.426317 4.160183 21 22 23 24 25 21 C 0.000000 22 C 1.382002 0.000000 23 C 3.803661 2.438337 0.000000 24 C 3.536282 2.228812 1.398426 0.000000 25 C 4.809075 3.603338 2.542076 1.465760 0.000000 26 C 6.028780 4.731368 3.005685 2.503885 1.402611 27 C 7.227619 5.988031 4.389636 3.772844 2.423599 28 C 7.427995 6.337109 5.209932 4.267117 2.801512 29 C 6.480223 5.549137 4.961253 3.755239 2.423008 30 C 5.114429 4.165707 3.789373 2.478451 1.403082 31 C 8.803974 7.746654 6.609312 5.692239 4.226645 32 H 6.523508 7.735879 9.788326 9.934471 11.267706 33 H 4.669382 5.285389 6.606228 7.218994 8.660195 34 H 3.915631 4.711239 6.428737 6.753292 8.132096 35 H 6.147473 7.325372 9.534770 9.294212 10.386141 36 H 1.084833 2.085151 4.469142 3.876287 4.929391 37 H 4.850986 3.502119 1.081513 2.232789 2.927166 38 H 6.205725 4.841903 2.692114 2.737395 2.164820 39 H 8.163602 6.878498 5.044181 4.650188 3.408110 40 H 6.964192 6.192734 5.909605 4.625511 3.407859 41 H 4.481587 3.772708 4.064530 2.666913 2.147087 42 H 2.689730 3.818634 5.971440 5.799695 6.987865 43 H 2.791515 3.425287 5.069239 5.287513 6.603653 26 27 28 29 30 26 C 0.000000 27 C 1.384528 0.000000 28 C 2.412530 1.403335 0.000000 29 C 2.789291 2.428008 1.403617 0.000000 30 C 2.416353 2.790443 2.413157 1.384177 0.000000 31 C 3.714684 2.449830 1.425134 2.452411 3.716548 32 H 12.406884 13.653266 13.875115 12.870835 11.545077 33 H 9.505944 10.858145 11.430070 10.742828 9.375200 34 H 9.147451 10.437046 10.822867 9.984578 8.630708 35 H 11.652219 12.719628 12.661285 11.509300 10.324677 36 H 6.259349 7.332220 7.326045 6.229543 4.929897 37 H 2.864998 4.196330 5.252487 5.291428 4.307422 38 H 1.085604 2.131528 3.390160 3.874831 3.406350 39 H 2.148433 1.084620 2.157246 3.409452 3.875038 40 H 3.874060 3.409284 2.157191 1.084796 2.148118 41 H 3.394481 3.874890 3.400936 2.148148 1.084552 42 H 8.174531 9.327020 9.460694 8.459177 7.174272 43 H 7.589414 8.846849 9.237586 8.450580 7.126471 31 32 33 34 35 31 C 0.000000 32 H 15.228510 0.000000 33 H 12.844402 4.161569 0.000000 34 H 12.211192 4.901002 3.576172 0.000000 35 H 13.893662 5.349149 6.993975 4.277198 0.000000 36 H 8.639935 6.707365 5.466340 4.527421 5.947232 37 H 6.578685 10.633138 7.211814 7.194763 10.487292 38 H 4.579348 12.404842 9.221835 9.049751 11.899036 39 H 2.669653 14.539370 11.571595 11.253695 13.694490 40 H 2.673068 13.215196 11.380233 10.501585 11.643930 41 H 4.597548 10.796253 8.951936 8.066066 9.443250 42 H 10.781017 4.598458 3.839573 4.489858 6.089400 43 H 10.610629 5.164268 2.776021 4.393134 7.145659 36 37 38 39 40 36 H 0.000000 37 H 5.547850 0.000000 38 H 6.609671 2.182409 0.000000 39 H 8.334523 4.638228 2.457298 0.000000 40 H 6.555462 6.319213 4.959569 4.302784 0.000000 41 H 4.117120 4.793839 4.298074 4.959505 2.483755 42 H 2.731533 6.932089 8.329100 10.250689 8.817127 43 H 3.405743 5.877750 7.523097 9.656142 9.006331 41 42 43 41 H 0.000000 42 H 6.457320 0.000000 43 H 6.640926 1.783359 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): 0.3458573 0.0570047 0.0542755 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 2809.9253663640 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.000299 0.000184 -0.000123 Rot= 1.000000 -0.000003 0.000001 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3389 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2084 679. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60468752 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 0.000003841 -0.000002566 0.000002828 2 9 0.000003483 -0.000001619 0.000002071 3 9 0.000003674 0.000002728 0.000005110 4 8 -0.000004475 -0.000007962 -0.000000833 5 1 0.000005980 -0.000000005 -0.000001089 6 7 -0.000004488 -0.000000698 0.000003148 7 7 -0.000002226 0.000000863 -0.000001094 8 7 -0.000003480 -0.000001193 0.000004937 9 7 0.000000530 -0.000000210 -0.000000194 10 7 -0.000003870 0.000002704 -0.000000473 11 6 0.000008799 0.000000461 -0.000000260 12 6 0.000007247 -0.000002330 -0.000001599 13 6 0.000003392 -0.000000437 0.000000697 14 6 0.000004079 0.000010903 -0.000005530 15 6 0.000004042 -0.000008323 0.000006033 16 6 0.000001249 -0.000001086 -0.000000135 17 6 -0.000002056 -0.000006519 -0.000005458 18 6 -0.000000244 -0.000000460 -0.000002234 19 6 0.000002674 -0.000001807 0.000003106 20 6 -0.000008341 -0.000001683 -0.000011742 21 6 -0.000003461 0.000003282 0.000003088 22 6 -0.000000501 0.000002706 -0.000001332 23 6 -0.000002327 -0.000000452 0.000003445 24 6 0.000001134 0.000000726 -0.000000752 25 6 -0.000000824 -0.000000755 0.000000275 26 6 -0.000000403 -0.000000139 0.000000038 27 6 -0.000001410 -0.000000248 0.000001350 28 6 -0.000003161 0.000002848 0.000001952 29 6 -0.000002294 0.000002681 -0.000003138 30 6 -0.000002469 0.000004253 -0.000000146 31 6 -0.000001779 0.000000387 -0.000003135 32 1 0.000000970 -0.000001062 0.000002321 33 1 0.000002615 0.000001891 0.000000383 34 1 0.000002162 -0.000000756 0.000001018 35 1 0.000000402 -0.000004784 -0.000000535 36 1 -0.000001286 -0.000001722 -0.000001172 37 1 0.000000456 0.000002725 0.000000038 38 1 -0.000000353 0.000003448 0.000001184 39 1 -0.000001107 0.000003097 -0.000001200 40 1 -0.000002964 -0.000000256 -0.000001684 41 1 -0.000002085 -0.000000485 0.000000025 42 1 -0.000000926 -0.000001081 -0.000000437 43 1 -0.000000197 0.000002940 0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011742 RMS 0.000003213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008043 RMS 0.000001562 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= -2.69D-09 DEPred=-3.13D-09 R= 8.58D-01 Trust test= 8.58D-01 RLast= 9.22D-04 DXMaxT set to 2.77D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00108 0.00354 0.00613 0.01018 0.01162 Eigenvalues --- 0.01384 0.01532 0.01594 0.01671 0.01797 Eigenvalues --- 0.01814 0.01831 0.02001 0.02041 0.02047 Eigenvalues --- 0.02094 0.02119 0.02127 0.02169 0.02173 Eigenvalues --- 0.02185 0.02193 0.02205 0.02212 0.02226 Eigenvalues --- 0.02245 0.02274 0.02301 0.02337 0.02455 Eigenvalues --- 0.02464 0.02476 0.03372 0.03911 0.05118 Eigenvalues --- 0.05518 0.05870 0.06514 0.07176 0.07387 Eigenvalues --- 0.08288 0.08423 0.09349 0.12741 0.14756 Eigenvalues --- 0.15782 0.15816 0.15983 0.15999 0.16002 Eigenvalues --- 0.16005 0.16012 0.16020 0.16025 0.16089 Eigenvalues --- 0.17057 0.17647 0.20983 0.22057 0.22569 Eigenvalues --- 0.22939 0.23368 0.23585 0.23715 0.23905 Eigenvalues --- 0.23995 0.24374 0.24777 0.24924 0.24958 Eigenvalues --- 0.25001 0.25059 0.25868 0.26093 0.26164 Eigenvalues --- 0.26471 0.28445 0.32249 0.33456 0.34096 Eigenvalues --- 0.34316 0.34735 0.34856 0.35016 0.35060 Eigenvalues --- 0.35141 0.35192 0.35313 0.35439 0.35613 Eigenvalues --- 0.35846 0.36217 0.37135 0.37901 0.40016 Eigenvalues --- 0.40616 0.41160 0.41450 0.41737 0.42288 Eigenvalues --- 0.43848 0.44430 0.44459 0.45184 0.45303 Eigenvalues --- 0.46054 0.46544 0.46673 0.47464 0.48937 Eigenvalues --- 0.49396 0.50968 0.51124 0.51557 0.52227 Eigenvalues --- 0.53137 0.54104 0.54654 0.55141 0.56368 Eigenvalues --- 0.58991 0.66185 1.22491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.63449193D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56017 -0.56017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025966 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38324 0.00000 0.00001 0.00001 0.00002 3.38326 R2 3.20590 0.00000 0.00001 0.00000 0.00001 3.20591 R3 2.54440 -0.00000 0.00000 -0.00000 -0.00000 2.54440 R4 2.58077 0.00001 0.00001 0.00001 0.00001 2.58078 R5 1.82662 -0.00000 0.00000 -0.00000 -0.00000 1.82662 R6 2.68151 0.00001 -0.00001 0.00001 0.00000 2.68151 R7 2.57168 0.00000 -0.00000 0.00000 -0.00000 2.57167 R8 2.49519 -0.00000 -0.00001 -0.00000 -0.00001 2.49519 R9 2.57325 0.00000 -0.00000 0.00000 -0.00000 2.57325 R10 2.50333 -0.00000 0.00000 -0.00000 0.00000 2.50333 R11 2.55507 0.00000 0.00001 0.00000 0.00001 2.55507 R12 2.72412 -0.00000 -0.00000 -0.00000 -0.00000 2.72411 R13 2.53631 0.00000 -0.00000 0.00000 0.00000 2.53632 R14 2.54283 0.00000 -0.00000 0.00000 -0.00000 2.54283 R15 2.20824 0.00000 -0.00000 0.00000 0.00000 2.20824 R16 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00001 2.04161 R18 2.92820 -0.00000 0.00001 -0.00000 0.00001 2.92821 R19 2.05743 -0.00000 -0.00000 -0.00000 -0.00000 2.05742 R20 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R21 2.95319 -0.00001 0.00001 -0.00001 -0.00001 2.95318 R22 2.78880 0.00001 0.00000 0.00001 0.00001 2.78881 R23 2.63809 -0.00000 -0.00000 0.00000 -0.00000 2.63809 R24 2.63559 0.00000 -0.00000 0.00000 0.00000 2.63559 R25 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R26 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R27 2.64137 0.00000 0.00000 0.00000 0.00000 2.64138 R28 2.59561 0.00000 -0.00000 0.00000 0.00000 2.59561 R29 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R30 2.58196 -0.00000 -0.00000 -0.00000 -0.00001 2.58195 R31 2.61160 0.00000 -0.00000 0.00000 0.00000 2.61161 R32 2.05004 -0.00000 -0.00000 -0.00000 -0.00001 2.05003 R33 2.64264 -0.00000 -0.00000 -0.00000 -0.00000 2.64264 R34 2.04376 -0.00000 -0.00000 -0.00000 -0.00000 2.04376 R35 2.76988 0.00000 0.00000 0.00000 0.00000 2.76989 R36 2.65055 0.00000 -0.00000 0.00000 -0.00000 2.65055 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.61638 -0.00000 -0.00000 0.00000 -0.00000 2.61638 R39 2.05150 -0.00000 -0.00000 -0.00000 -0.00000 2.05149 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R42 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R43 2.69311 -0.00000 -0.00000 -0.00000 -0.00000 2.69311 R44 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61571 R45 2.04997 -0.00000 -0.00000 -0.00000 -0.00000 2.04997 R46 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 A1 1.54810 0.00000 -0.00000 0.00000 0.00000 1.54810 A2 1.88785 -0.00000 0.00000 -0.00000 0.00000 1.88786 A3 1.78214 0.00000 0.00000 0.00000 0.00000 1.78214 A4 1.77373 0.00000 -0.00000 0.00000 0.00000 1.77373 A5 1.91525 -0.00000 0.00000 -0.00000 -0.00000 1.91525 A6 2.10096 -0.00000 -0.00001 -0.00000 -0.00001 2.10095 A7 2.25803 0.00000 0.00001 0.00001 0.00002 2.25805 A8 1.95550 0.00000 -0.00000 0.00001 0.00000 1.95551 A9 2.02341 -0.00000 0.00000 -0.00000 0.00000 2.02341 A10 2.14606 0.00000 0.00000 0.00000 0.00000 2.14607 A11 2.11367 -0.00000 -0.00001 0.00000 -0.00000 2.11366 A12 1.93008 0.00000 -0.00000 0.00000 0.00000 1.93008 A13 2.21750 -0.00000 -0.00001 -0.00000 -0.00001 2.21749 A14 2.13560 0.00000 0.00001 -0.00000 0.00000 2.13561 A15 1.94783 -0.00000 -0.00000 -0.00000 -0.00000 1.94783 A16 1.88033 -0.00000 0.00000 -0.00000 -0.00000 1.88033 A17 1.91360 0.00000 0.00000 0.00001 0.00001 1.91361 A18 1.92518 0.00000 -0.00001 -0.00000 -0.00001 1.92517 A19 1.88392 -0.00000 0.00000 -0.00000 0.00000 1.88392 A20 1.91303 -0.00000 0.00000 -0.00000 0.00000 1.91303 A21 1.81951 -0.00000 0.00000 -0.00000 -0.00000 1.81951 A22 1.93831 -0.00000 0.00001 -0.00002 -0.00001 1.93831 A23 1.95614 0.00000 -0.00000 0.00001 0.00001 1.95616 A24 1.89773 0.00000 -0.00002 0.00001 -0.00001 1.89772 A25 1.94172 0.00000 -0.00001 0.00001 -0.00000 1.94172 A26 1.90852 -0.00000 0.00002 -0.00001 0.00001 1.90852 A27 2.09069 0.00000 -0.00001 0.00001 -0.00000 2.09069 A28 2.11363 -0.00000 -0.00000 0.00000 0.00000 2.11364 A29 2.07199 -0.00000 0.00001 -0.00001 0.00000 2.07199 A30 2.08287 0.00000 -0.00000 0.00000 -0.00000 2.08287 A31 2.12303 -0.00000 -0.00001 -0.00000 -0.00001 2.12302 A32 2.07529 0.00000 0.00002 -0.00000 0.00001 2.07531 A33 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 A34 2.08747 0.00000 -0.00001 0.00000 -0.00000 2.08746 A35 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A36 2.04671 0.00000 -0.00000 0.00000 -0.00000 2.04671 A37 2.07905 -0.00000 0.00001 -0.00001 -0.00000 2.07905 A38 2.15634 0.00000 0.00000 0.00000 0.00000 2.15634 A39 2.13542 -0.00000 0.00001 -0.00001 0.00000 2.13542 A40 2.06653 -0.00000 0.00001 -0.00001 -0.00000 2.06653 A41 2.11249 0.00000 -0.00000 0.00000 0.00000 2.11249 A42 2.10229 0.00000 -0.00001 0.00001 0.00000 2.10229 A43 2.23417 0.00001 -0.00002 0.00003 0.00000 2.23417 A44 2.04399 -0.00000 0.00001 -0.00002 -0.00000 2.04399 A45 2.00487 -0.00000 0.00001 -0.00001 -0.00000 2.00487 A46 1.96518 -0.00000 0.00000 -0.00001 -0.00001 1.96518 A47 2.18485 0.00001 -0.00001 0.00002 0.00001 2.18486 A48 2.13180 -0.00000 0.00000 -0.00001 -0.00001 2.13180 A49 1.95040 -0.00000 -0.00000 -0.00000 -0.00000 1.95040 A50 2.09963 0.00000 0.00000 0.00001 0.00001 2.09964 A51 2.23310 -0.00000 -0.00000 -0.00000 -0.00001 2.23310 A52 2.00542 0.00000 0.00001 -0.00000 0.00001 2.00542 A53 2.09408 0.00000 -0.00000 0.00000 0.00000 2.09408 A54 2.18366 -0.00000 -0.00001 -0.00000 -0.00001 2.18365 A55 2.12208 0.00000 -0.00000 -0.00000 -0.00000 2.12208 A56 2.08573 -0.00000 0.00000 -0.00000 0.00000 2.08573 A57 2.07538 -0.00000 -0.00000 0.00000 -0.00000 2.07538 A58 2.10862 0.00000 0.00000 -0.00000 0.00000 2.10862 A59 2.10120 0.00000 -0.00000 -0.00000 -0.00000 2.10120 A60 2.07336 -0.00000 0.00000 0.00000 0.00000 2.07336 A61 2.09175 -0.00000 0.00000 -0.00000 0.00000 2.09175 A62 2.10239 0.00000 -0.00000 0.00000 0.00000 2.10239 A63 2.08904 0.00000 -0.00000 0.00000 -0.00000 2.08904 A64 2.09029 -0.00000 -0.00000 0.00000 -0.00000 2.09029 A65 2.09479 -0.00000 -0.00000 -0.00000 -0.00000 2.09479 A66 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A67 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A68 2.08830 -0.00000 -0.00000 -0.00000 -0.00000 2.08830 A69 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A70 2.10761 0.00000 -0.00000 -0.00000 -0.00000 2.10761 A71 2.07304 -0.00000 -0.00000 -0.00000 -0.00000 2.07304 A72 2.10254 0.00000 0.00000 0.00000 0.00000 2.10254 A73 3.14033 0.00000 -0.00000 0.00000 0.00000 3.14033 A74 3.14164 -0.00000 -0.00001 0.00004 0.00004 3.14168 D1 -0.01363 0.00000 -0.00004 0.00009 0.00005 -0.01358 D2 3.07301 0.00000 -0.00003 0.00005 0.00002 3.07303 D3 0.00465 -0.00000 0.00003 -0.00009 -0.00006 0.00459 D4 3.13700 -0.00000 0.00000 -0.00006 -0.00005 3.13694 D5 -2.98207 0.00000 -0.00018 0.00012 -0.00006 -2.98213 D6 -0.94134 0.00000 -0.00020 0.00012 -0.00008 -0.94141 D7 1.19908 0.00000 -0.00017 0.00011 -0.00007 1.19901 D8 0.00414 -0.00000 0.00004 -0.00012 -0.00008 0.00406 D9 3.13583 -0.00000 0.00001 -0.00001 -0.00000 3.13583 D10 -0.01340 0.00000 -0.00003 0.00009 0.00006 -0.01334 D11 3.13160 0.00000 -0.00001 0.00003 0.00002 3.13163 D12 -0.01451 -0.00000 0.00001 -0.00003 -0.00002 -0.01453 D13 -3.02578 -0.00000 0.00000 -0.00005 -0.00004 -3.02582 D14 0.00644 0.00000 -0.00003 0.00009 0.00006 0.00650 D15 -3.12545 -0.00000 0.00000 -0.00002 -0.00001 -3.12546 D16 0.01860 -0.00000 0.00001 -0.00004 -0.00003 0.01857 D17 -3.12622 0.00000 -0.00001 0.00001 0.00001 -3.12621 D18 3.01464 -0.00000 0.00002 -0.00003 -0.00001 3.01463 D19 -0.13018 0.00000 -0.00000 0.00003 0.00003 -0.13015 D20 1.71468 0.00000 0.00006 -0.00001 0.00005 1.71473 D21 -0.40120 0.00000 0.00007 -0.00000 0.00007 -0.40113 D22 -2.48207 0.00000 0.00006 -0.00000 0.00006 -2.48201 D23 -1.26800 -0.00000 0.00005 -0.00002 0.00003 -1.26797 D24 2.89931 0.00000 0.00006 -0.00002 0.00004 2.89935 D25 0.81843 -0.00000 0.00006 -0.00002 0.00004 0.81847 D26 0.01902 -0.00000 0.00004 -0.00006 -0.00003 0.01900 D27 -3.06953 -0.00000 0.00003 -0.00002 0.00001 -3.06952 D28 -0.01581 -0.00000 -0.00001 -0.00001 -0.00002 -0.01583 D29 3.13251 0.00000 -0.00001 0.00002 0.00001 3.13252 D30 1.18945 -0.00000 -0.00002 -0.00001 -0.00002 1.18943 D31 -0.87923 0.00000 -0.00002 0.00001 -0.00001 -0.87924 D32 -2.98206 0.00000 -0.00002 0.00001 -0.00001 -2.98207 D33 -3.00413 -0.00000 -0.00002 -0.00001 -0.00003 -3.00416 D34 1.21038 0.00000 -0.00002 0.00000 -0.00002 1.21036 D35 -0.89245 0.00000 -0.00003 0.00001 -0.00002 -0.89247 D36 -0.91445 -0.00000 -0.00002 -0.00002 -0.00004 -0.91449 D37 -2.98313 -0.00000 -0.00002 0.00000 -0.00002 -2.98315 D38 1.19723 0.00000 -0.00003 0.00000 -0.00002 1.19721 D39 -0.09201 0.00000 0.00001 0.00001 0.00002 -0.09200 D40 -3.10636 0.00000 0.00002 -0.00000 0.00002 -3.10634 D41 1.90024 -0.00000 0.00000 0.00000 0.00001 1.90024 D42 -1.11411 -0.00000 0.00001 -0.00001 0.00001 -1.11410 D43 -2.25973 -0.00000 -0.00001 0.00001 0.00000 -2.25973 D44 1.00911 -0.00000 0.00000 -0.00000 0.00000 1.00911 D45 0.21328 0.00000 0.00011 0.00005 0.00017 0.21344 D46 -2.94846 0.00000 0.00010 0.00003 0.00013 -2.94833 D47 -1.81622 0.00000 0.00012 0.00004 0.00016 -1.81606 D48 1.30523 0.00000 0.00010 0.00002 0.00012 1.30535 D49 2.37050 0.00000 0.00013 0.00004 0.00017 2.37067 D50 -0.79123 0.00000 0.00012 0.00002 0.00013 -0.79110 D51 -3.03489 -0.00000 0.00002 -0.00001 0.00001 -3.03488 D52 0.03828 0.00000 0.00001 -0.00001 0.00001 0.03829 D53 -0.01751 0.00000 0.00001 0.00000 0.00001 -0.01750 D54 3.05566 0.00000 0.00001 0.00000 0.00001 3.05566 D55 -0.00901 -0.00000 -0.00004 0.00000 -0.00003 -0.00905 D56 3.06741 0.00000 -0.00003 0.00002 -0.00002 3.06739 D57 -3.02469 -0.00000 -0.00003 -0.00001 -0.00003 -3.02472 D58 0.05173 0.00000 -0.00003 0.00001 -0.00002 0.05172 D59 -3.13606 0.00000 0.00001 0.00000 0.00001 -3.13605 D60 -0.04167 0.00000 0.00002 -0.00001 0.00001 -0.04167 D61 0.07208 0.00000 0.00001 0.00000 0.00001 0.07209 D62 -3.11672 -0.00000 0.00002 -0.00001 0.00001 -3.11672 D63 -3.12399 -0.00000 -0.00001 -0.00000 -0.00002 -3.12400 D64 0.06577 0.00000 -0.00004 0.00001 -0.00002 0.06574 D65 0.06528 0.00000 -0.00002 0.00001 -0.00001 0.06526 D66 -3.02815 0.00000 -0.00004 0.00002 -0.00002 -3.02817 D67 -0.03049 -0.00000 0.00000 0.00000 0.00001 -0.03048 D68 3.06062 -0.00000 0.00003 -0.00001 0.00001 3.06063 D69 3.04712 0.00000 0.00002 0.00000 0.00003 3.04715 D70 -0.02757 -0.00000 0.00002 -0.00001 0.00001 -0.02756 D71 0.03841 0.00000 -0.00004 0.00003 -0.00001 0.03839 D72 3.12007 -0.00000 -0.00004 -0.00001 -0.00005 3.12002 D73 -3.08343 0.00000 -0.00002 0.00005 0.00003 -3.08340 D74 -0.00176 0.00000 -0.00002 0.00001 -0.00001 -0.00177 D75 0.00515 0.00000 -0.00002 0.00008 0.00006 0.00521 D76 3.13962 0.00000 -0.00002 0.00005 0.00003 3.13965 D77 -3.12631 0.00000 0.00001 0.00004 0.00005 -3.12626 D78 0.00816 -0.00000 0.00001 0.00001 0.00002 0.00818 D79 -3.10511 0.00000 0.00009 0.00020 0.00029 -3.10482 D80 0.03466 0.00000 0.00009 0.00019 0.00028 0.03494 D81 0.04394 0.00000 0.00009 0.00023 0.00032 0.04426 D82 -3.09948 0.00000 0.00009 0.00023 0.00031 -3.09916 D83 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D84 0.00383 0.00000 0.00001 0.00002 0.00003 0.00386 D85 0.00152 0.00000 0.00000 0.00001 0.00001 0.00153 D86 -3.13595 0.00000 0.00001 0.00003 0.00004 -3.13591 D87 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D88 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D89 -0.00141 -0.00000 -0.00000 -0.00001 -0.00001 -0.00143 D90 3.14016 -0.00000 -0.00000 -0.00001 -0.00001 3.14015 D91 -0.00065 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14065 0.00000 0.00000 0.00000 0.00001 -3.14064 D93 3.13688 -0.00000 -0.00001 -0.00002 -0.00003 3.13685 D94 -0.00312 -0.00000 -0.00001 -0.00002 -0.00002 -0.00314 D95 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D96 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D97 3.13966 0.00000 -0.00000 -0.00001 -0.00001 3.13965 D98 -0.00084 0.00000 -0.00000 -0.00001 -0.00001 -0.00085 D99 0.00045 -0.00000 -0.00000 0.00000 0.00000 0.00045 D100 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14104 D101 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D102 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D103 0.00044 0.00000 0.00000 0.00000 0.00001 0.00045 D104 -3.14113 0.00000 0.00000 0.00000 0.00001 -3.14113 D105 -3.14125 0.00000 0.00000 0.00001 0.00001 -3.14124 D106 0.00036 0.00000 0.00000 0.00000 0.00001 0.00037 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001495 0.000006 NO RMS Displacement 0.000260 0.000004 NO Predicted change in Energy=-1.696471D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201986 5.351339 7.781630 2 9 0 0.040724 7.360715 1.083959 3 9 0 2.842441 10.170577 4.825788 4 8 0 2.578193 5.935174 5.057274 5 1 0 1.626907 5.763894 5.063723 6 7 0 4.921957 6.181495 1.627479 7 7 0 4.781637 8.222269 2.627036 8 7 0 4.642857 7.223078 3.541696 9 7 0 1.785229 7.729960 8.792469 10 7 0 0.048941 9.112057 16.070422 11 6 0 4.949710 7.536656 1.506087 12 6 0 4.716187 6.023530 2.922142 13 6 0 4.292399 7.527619 4.906418 14 6 0 2.776149 7.336363 5.162317 15 6 0 1.980127 8.100410 4.055616 16 6 0 1.297645 7.382747 3.071727 17 6 0 0.700654 8.067142 2.021159 18 6 0 0.721796 9.462732 1.946299 19 6 0 1.426815 10.134284 2.915102 20 6 0 2.058769 9.488054 3.939712 21 6 0 2.388128 7.853512 6.488934 22 6 0 2.105156 7.132937 7.633761 23 6 0 1.822558 5.506049 9.427894 24 6 0 1.637184 6.843038 9.793523 25 6 0 1.297851 7.309331 11.141070 26 6 0 1.178323 6.418914 12.218190 27 6 0 0.857374 6.876895 13.484743 28 6 0 0.648722 8.247897 13.699623 29 6 0 0.767220 9.147079 12.628375 30 6 0 1.088398 8.678302 11.366221 31 6 0 0.319090 8.723476 15.001994 32 1 0 5.107481 8.039550 0.562125 33 1 0 4.617097 5.089734 3.456378 34 1 0 1.274000 6.299817 3.071798 35 1 0 0.151314 9.959800 1.164289 36 1 0 2.329411 8.930860 6.601758 37 1 0 1.742064 4.628003 10.054169 38 1 0 1.340462 5.355461 12.072203 39 1 0 0.767287 6.183309 14.313731 40 1 0 0.606039 10.206550 12.796669 41 1 0 1.182708 9.365021 10.532092 42 1 0 4.581147 8.559243 5.100672 43 1 0 4.834862 6.861125 5.582736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318978 0.000000 3 F 5.689661 5.454010 0.000000 4 O 2.811496 4.925256 4.249947 0.000000 5 H 2.808547 4.572126 4.577443 0.966604 0.000000 6 N 6.779452 5.050981 5.519632 4.161418 4.779070 7 N 6.439462 5.059607 3.520070 3.999004 4.683308 8 N 5.238158 5.219104 3.684853 2.866795 3.679910 9 N 2.617884 7.912064 4.775863 4.219209 4.218297 10 N 9.353218 15.088450 11.634685 11.737935 11.612390 11 C 7.190830 4.930243 4.732709 4.560676 5.180779 12 C 5.512502 5.198743 4.932828 3.022849 3.767948 13 C 4.168076 5.719772 3.015644 2.344598 3.200049 14 C 3.336283 4.910819 2.854894 1.418996 1.950162 15 C 4.635708 3.624801 2.371147 2.459522 2.569115 16 C 5.208420 2.351926 3.638011 2.770861 2.587884 17 C 6.543135 1.346436 4.108240 4.157937 3.926842 18 C 7.290103 2.371912 3.645495 5.056485 4.921276 19 C 6.867354 3.600974 2.378242 4.852535 4.874107 20 C 5.647411 4.093092 1.365690 3.760546 3.913984 21 C 2.822513 5.913282 2.888122 2.401206 2.641436 22 C 1.790344 6.871220 4.201852 2.880396 2.950948 23 C 1.696492 8.731321 6.631543 4.456169 4.376157 24 C 2.567467 8.869791 6.099472 4.913428 4.851358 25 C 3.992121 10.135506 7.103188 6.367115 6.279395 26 C 4.676609 11.231750 8.455287 7.312479 7.198380 27 C 6.054817 12.437060 9.474510 8.652762 8.529041 28 C 6.769440 12.661427 9.340988 9.152144 9.039131 29 C 6.321166 11.704377 8.138456 8.421254 8.331204 30 C 5.015781 10.419145 6.934034 7.038967 6.964571 31 C 8.188422 13.987362 10.583788 10.572399 10.451734 32 H 8.233446 5.138595 5.277358 5.570643 6.128408 33 H 4.960746 5.632842 5.553346 2.726678 3.461111 34 H 4.893188 2.568653 4.529820 2.403331 2.092731 35 H 8.320599 2.602677 4.548974 6.102679 5.915115 36 H 3.771114 6.176532 2.225797 3.379564 3.590088 37 H 2.428822 9.530316 7.698501 5.232281 5.119381 38 H 4.376215 11.245082 8.829033 7.146836 7.026213 39 H 6.739353 13.301919 10.498839 9.435197 9.299328 40 H 7.160359 12.066729 8.278752 9.057167 8.976515 41 H 4.971279 9.725666 5.997128 6.609452 6.562659 42 H 4.810259 6.179474 2.386432 3.301431 4.067293 43 H 3.747883 6.593356 3.936393 2.495206 3.429908 6 7 8 9 10 6 N 0.000000 7 N 2.276744 0.000000 8 N 2.197048 1.361707 0.000000 9 N 7.973323 6.872656 5.999466 0.000000 10 N 15.522019 14.279872 13.477436 7.608777 0.000000 11 C 1.360871 1.324704 2.082353 7.946236 15.447306 12 C 1.320396 2.219420 1.352087 6.779614 14.289838 13 C 3.599977 2.432586 1.441538 4.629064 12.047919 14 C 4.293401 3.351785 2.474641 3.783497 11.383212 15 C 4.269947 3.147086 2.850256 4.755312 12.210997 16 C 4.082217 3.611198 3.381836 5.751972 13.172541 17 C 4.640049 4.128629 4.308764 6.865904 14.103133 18 C 5.339430 4.299356 4.789161 7.141669 14.144489 19 C 5.431255 3.872159 4.382998 6.360242 13.266723 20 C 4.947484 3.277093 3.459197 5.168653 12.301825 21 C 5.731463 4.558412 3.763969 2.384330 9.942869 22 C 6.701868 5.780786 4.815916 1.342160 8.906300 23 C 8.420746 7.898460 6.749045 2.313209 7.763517 24 C 8.826758 7.946597 6.947219 1.345607 6.860788 25 C 10.242781 9.244403 8.303432 2.435240 5.395193 26 C 11.235405 10.403182 9.377165 3.717894 4.834068 27 C 12.553849 11.623239 10.644901 4.858608 3.512157 28 C 12.971785 11.818792 10.962977 5.063603 2.593684 29 C 12.127499 10.816543 10.064297 4.214113 3.516367 30 C 10.759801 9.498491 8.716367 2.830040 4.837160 31 C 14.371002 13.164540 12.340364 6.457154 1.168552 32 H 2.149830 2.098432 3.124155 8.880978 16.347672 33 H 2.151686 3.244636 2.135205 6.592734 14.005758 34 H 3.925257 4.024569 3.524544 5.918846 13.355661 35 H 6.103210 5.157377 5.771973 8.113630 14.930571 36 H 6.246900 4.723763 4.199111 2.556855 9.741096 37 H 9.139702 8.793182 7.586918 3.349012 7.692120 38 H 11.072565 10.453299 9.336132 4.073416 5.636115 39 H 13.349242 12.524025 11.495125 5.823458 3.489921 40 H 12.632459 11.171143 10.528606 4.853618 3.496531 41 H 10.169019 8.760598 8.088646 2.462264 5.658844 42 H 4.222903 2.504521 2.054155 4.704703 11.881999 43 H 4.014167 3.254491 2.081759 4.511932 11.745778 11 12 13 14 15 11 C 0.000000 12 C 2.085496 0.000000 13 C 3.463292 2.525714 0.000000 14 C 4.258227 3.241244 1.549541 0.000000 15 C 3.954281 3.617212 2.529537 1.562756 0.000000 16 C 3.976493 3.681885 3.515058 2.560994 1.396016 17 C 4.312911 4.594848 4.638582 3.835178 2.403576 18 C 4.666777 5.360554 5.025552 4.368590 2.808654 19 C 4.598237 5.264819 4.355642 3.833933 2.396575 20 C 4.253002 4.483330 3.125209 2.576659 1.394695 21 C 5.611672 4.635806 2.497361 1.475776 2.479608 22 C 6.767781 5.499784 3.518267 2.568978 3.708741 23 C 8.755425 7.139026 5.534492 4.738621 5.967990 24 C 8.951845 7.574150 5.603804 4.794652 5.884061 25 C 10.306340 8.993836 6.919960 6.158862 7.162050 26 C 11.411479 9.954362 8.024257 7.292469 8.372450 27 C 12.675595 11.277731 9.263396 8.553104 9.574236 28 C 12.949389 11.732271 9.545451 8.845476 9.736594 29 C 11.991329 10.934435 8.641653 7.940813 8.721173 30 C 10.650602 9.566146 7.301969 6.567932 7.387428 31 C 14.317495 13.135715 10.915031 10.236233 11.089204 32 H 1.081138 3.128438 4.449642 5.204935 4.689193 33 H 3.146696 1.080372 2.855053 3.368480 4.046835 34 H 4.182351 3.456499 3.739526 2.775094 2.169942 35 H 5.386377 6.278721 6.088318 5.454943 3.893798 36 H 5.897087 5.262019 2.948998 2.194080 2.700830 37 H 9.582221 7.852306 6.435162 5.686366 6.935194 38 H 11.376603 9.775759 8.048644 7.330191 8.497622 39 H 13.541046 12.057680 10.135636 9.439991 10.505959 40 H 12.388424 11.484654 9.111640 8.439828 9.095601 41 H 9.949974 9.031189 6.685390 5.957264 6.646793 42 H 3.755338 3.345754 1.088742 2.181114 2.840418 43 H 4.133836 2.791847 1.093566 2.154276 3.466618 16 17 18 19 20 16 C 0.000000 17 C 1.388700 0.000000 18 C 2.434035 1.397756 0.000000 19 C 2.759016 2.366330 1.373540 0.000000 20 C 2.401047 2.746691 2.400382 1.366311 0.000000 21 C 3.617744 4.780608 5.099194 4.347220 3.046102 22 C 4.639681 5.860603 6.299909 5.633292 4.381179 23 C 6.648187 7.916918 8.534710 7.999602 6.784711 24 C 6.751972 7.923709 8.323441 7.628187 6.437465 25 C 8.069677 9.170807 9.461120 8.698479 7.562102 26 C 9.197880 10.340419 10.723106 10.020637 8.872880 27 C 10.434589 11.526275 11.825423 11.074844 9.968407 28 C 10.682779 11.679979 11.816167 10.975873 9.938918 29 C 9.732612 10.662257 10.686836 9.785567 8.790747 30 C 8.397672 9.373049 9.459634 8.582298 7.533284 31 C 12.045181 13.003016 13.082807 12.219263 11.224311 32 H 4.609159 4.642163 4.814106 4.844762 4.775029 33 H 4.052731 5.124777 6.047877 5.993193 5.111152 34 H 1.083188 2.134480 3.402309 3.840708 3.396173 35 H 3.404937 2.148989 1.088148 2.173176 3.400574 36 H 3.990278 4.937686 4.953849 3.981752 2.733168 37 H 7.519349 8.800083 9.494899 9.021352 7.817095 38 H 9.226066 10.430056 10.944696 10.329430 9.150503 39 H 11.318241 12.436261 12.794923 12.081967 10.964011 40 H 10.150206 10.986248 10.876452 9.915860 9.004019 41 H 7.720082 8.622809 8.598711 7.659627 6.651473 42 H 4.035115 4.978332 5.065664 4.148166 2.927953 43 H 4.369115 5.588469 6.075306 5.426291 4.160166 21 22 23 24 25 21 C 0.000000 22 C 1.382003 0.000000 23 C 3.803674 2.438347 0.000000 24 C 3.536282 2.228814 1.398424 0.000000 25 C 4.809076 3.603342 2.542069 1.465762 0.000000 26 C 6.028771 4.731367 3.005680 2.503885 1.402611 27 C 7.227610 5.988031 4.389627 3.772844 2.423598 28 C 7.427996 6.337115 5.209923 4.267118 2.801512 29 C 6.480232 5.549145 4.961242 3.755240 2.423007 30 C 5.114442 4.165719 3.789366 2.478455 1.403084 31 C 8.803974 7.746657 6.609300 5.692239 4.226643 32 H 6.523538 7.735887 9.788320 9.934451 11.267678 33 H 4.669386 5.285363 6.606192 7.218960 8.660167 34 H 3.915618 4.711307 6.428914 6.753413 8.132210 35 H 6.147490 7.325485 9.534994 9.294391 10.386323 36 H 1.084830 2.085149 4.469146 3.876279 4.929383 37 H 4.851000 3.502128 1.081510 2.232782 2.927148 38 H 6.205704 4.841895 2.692112 2.737391 2.164817 39 H 8.163587 6.878494 5.044173 4.650187 3.408108 40 H 6.964206 6.192744 5.909592 4.625511 3.407857 41 H 4.481610 3.772722 4.064520 2.666914 2.147085 42 H 2.689732 3.818563 5.971319 5.799580 6.987755 43 H 2.791511 3.425184 5.069068 5.287363 6.603515 26 27 28 29 30 26 C 0.000000 27 C 1.384526 0.000000 28 C 2.412530 1.403337 0.000000 29 C 2.789291 2.428009 1.403618 0.000000 30 C 2.416355 2.790443 2.413157 1.384175 0.000000 31 C 3.714680 2.449828 1.425132 2.452412 3.716546 32 H 12.406796 13.653177 13.875079 12.870854 11.545109 33 H 9.505853 10.858065 11.430051 10.742865 9.375242 34 H 9.147668 10.437242 10.822969 9.984583 8.630707 35 H 11.652525 12.719922 12.661463 11.509350 10.324718 36 H 6.259327 7.332199 7.326038 6.229550 4.929909 37 H 2.864988 4.196312 5.252463 5.291399 4.307398 38 H 1.085603 2.131527 3.390160 3.874829 3.406350 39 H 2.148430 1.084618 2.157245 3.409451 3.875037 40 H 3.874059 3.409284 2.157190 1.084795 2.148114 41 H 3.394480 3.874889 3.400936 2.148146 1.084550 42 H 8.174306 9.326812 9.460595 8.459190 7.174300 43 H 7.589142 8.846603 9.237465 8.450582 7.126488 31 32 33 34 35 31 C 0.000000 32 H 15.228469 0.000000 33 H 12.844384 4.161561 0.000000 34 H 12.211288 4.901092 3.576101 0.000000 35 H 13.893838 5.349164 6.993885 4.277205 0.000000 36 H 8.639928 6.707405 5.466368 4.527350 5.947176 37 H 6.578657 10.633136 7.211786 7.194967 10.487540 38 H 4.579345 12.404703 9.221681 9.050057 11.899437 39 H 2.669650 14.539243 11.571476 11.253950 13.694858 40 H 2.673070 13.215254 11.380310 10.501517 11.643880 41 H 4.597547 10.796340 8.952030 8.065965 9.443160 42 H 10.780922 4.598426 3.839596 4.489828 6.089343 43 H 10.610512 5.164256 2.776085 4.393133 7.145634 36 37 38 39 40 36 H 0.000000 37 H 5.547854 0.000000 38 H 6.609634 2.182417 0.000000 39 H 8.334493 4.638215 2.457297 0.000000 40 H 6.555480 6.319181 4.959566 4.302783 0.000000 41 H 4.117152 4.793811 4.298069 4.959502 2.483753 42 H 2.731607 6.931967 8.328776 10.250416 8.817226 43 H 3.405803 5.877580 7.522702 9.655821 9.006423 41 42 43 41 H 0.000000 42 H 6.457475 0.000000 43 H 6.641073 1.783357 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): 0.3458578 0.0570046 0.0542748 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 2809.9205912873 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.000288 0.000165 -0.000085 Rot= 1.000000 -0.000003 0.000001 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2836 1366. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2836 1366. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60468752 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 -0.000002098 -0.000000433 0.000000468 2 9 0.000003286 -0.000002450 0.000000979 3 9 0.000001642 0.000000690 0.000001613 4 8 -0.000001581 -0.000007781 0.000003915 5 1 0.000005164 0.000000250 0.000000155 6 7 0.000006267 -0.000001004 0.000002437 7 7 0.000004237 0.000000432 -0.000000703 8 7 -0.000001591 -0.000002818 0.000002122 9 7 -0.000000703 0.000000156 -0.000000533 10 7 -0.000005079 0.000002406 -0.000000733 11 6 -0.000002923 0.000002037 -0.000000706 12 6 0.000000925 -0.000000018 0.000001297 13 6 0.000000353 -0.000001033 0.000001656 14 6 0.000001701 0.000010874 -0.000005975 15 6 0.000004141 -0.000007948 0.000007313 16 6 0.000001842 0.000000907 -0.000001199 17 6 -0.000001874 -0.000004699 -0.000003684 18 6 0.000000160 -0.000003006 -0.000001858 19 6 0.000002064 0.000000006 0.000001421 20 6 -0.000005944 -0.000001314 -0.000006549 21 6 -0.000001115 -0.000001277 0.000000329 22 6 0.000002311 0.000001017 0.000000735 23 6 0.000004012 0.000000659 -0.000000522 24 6 -0.000002536 0.000001884 0.000000919 25 6 -0.000001236 0.000000888 -0.000000076 26 6 -0.000000069 0.000000334 -0.000001647 27 6 -0.000002075 0.000002075 0.000002001 28 6 -0.000003616 0.000001143 -0.000000301 29 6 -0.000002746 0.000002608 -0.000001178 30 6 -0.000001405 0.000000765 -0.000001192 31 6 0.000000303 0.000001597 -0.000001456 32 1 0.000001473 -0.000000629 0.000000802 33 1 0.000001959 0.000000579 0.000001911 34 1 0.000001408 -0.000001677 -0.000000091 35 1 -0.000000324 -0.000004166 -0.000001188 36 1 -0.000001176 0.000000095 -0.000000461 37 1 0.000000907 0.000001157 0.000000679 38 1 -0.000000263 0.000002124 0.000000950 39 1 -0.000001219 0.000002361 -0.000000374 40 1 -0.000003144 0.000000636 -0.000001464 41 1 -0.000002084 0.000000656 -0.000000880 42 1 0.000000156 -0.000000015 -0.000000129 43 1 0.000000490 0.000001931 0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010874 RMS 0.000002596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005705 RMS 0.000001052 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= -1.06D-09 DEPred=-1.70D-09 R= 6.26D-01 Trust test= 6.26D-01 RLast= 7.69D-04 DXMaxT set to 2.77D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00402 0.00618 0.01016 0.01159 Eigenvalues --- 0.01322 0.01540 0.01588 0.01643 0.01798 Eigenvalues --- 0.01817 0.01832 0.02000 0.02041 0.02047 Eigenvalues --- 0.02101 0.02119 0.02127 0.02169 0.02173 Eigenvalues --- 0.02192 0.02198 0.02205 0.02212 0.02230 Eigenvalues --- 0.02248 0.02274 0.02316 0.02341 0.02458 Eigenvalues --- 0.02465 0.02478 0.03499 0.04456 0.05137 Eigenvalues --- 0.05524 0.06421 0.06803 0.07180 0.07364 Eigenvalues --- 0.08289 0.08538 0.09369 0.12747 0.14725 Eigenvalues --- 0.15674 0.15832 0.15983 0.15992 0.16000 Eigenvalues --- 0.16003 0.16005 0.16013 0.16029 0.16125 Eigenvalues --- 0.17110 0.17553 0.20726 0.22058 0.22445 Eigenvalues --- 0.22927 0.23270 0.23520 0.23711 0.23820 Eigenvalues --- 0.24045 0.24296 0.24419 0.24925 0.24967 Eigenvalues --- 0.24987 0.25021 0.25768 0.26042 0.26172 Eigenvalues --- 0.26712 0.28515 0.32306 0.33342 0.34110 Eigenvalues --- 0.34388 0.34709 0.34851 0.35020 0.35053 Eigenvalues --- 0.35140 0.35180 0.35299 0.35439 0.35605 Eigenvalues --- 0.35786 0.36218 0.37543 0.37817 0.39374 Eigenvalues --- 0.40348 0.41440 0.41477 0.41711 0.42291 Eigenvalues --- 0.43830 0.44094 0.44638 0.45171 0.45215 Eigenvalues --- 0.46060 0.46443 0.46666 0.47036 0.49092 Eigenvalues --- 0.49819 0.51013 0.51421 0.51444 0.52316 Eigenvalues --- 0.53115 0.53728 0.54382 0.54925 0.55927 Eigenvalues --- 0.59250 0.67147 1.22490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.12622744D-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=T Rises=F RFO-DIIS coefs: 0.69071 0.30929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006967 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 3.38326 -0.00000 -0.00000 0.00001 0.00000 3.38326 R2 3.20591 -0.00000 -0.00000 0.00000 -0.00000 3.20590 R3 2.54440 -0.00000 0.00000 -0.00001 -0.00001 2.54439 R4 2.58078 0.00000 -0.00000 0.00002 0.00001 2.58079 R5 1.82662 -0.00000 0.00000 -0.00001 -0.00001 1.82661 R6 2.68151 0.00001 -0.00000 0.00002 0.00002 2.68153 R7 2.57167 0.00000 0.00000 0.00000 0.00000 2.57167 R8 2.49519 0.00000 0.00000 -0.00000 -0.00000 2.49518 R9 2.57325 0.00000 0.00000 0.00000 0.00000 2.57326 R10 2.50333 -0.00000 -0.00000 -0.00000 -0.00000 2.50333 R11 2.55507 -0.00000 -0.00000 0.00000 -0.00000 2.55507 R12 2.72411 -0.00000 0.00000 -0.00000 -0.00000 2.72411 R13 2.53632 -0.00000 -0.00000 0.00000 0.00000 2.53632 R14 2.54283 -0.00000 0.00000 -0.00000 -0.00000 2.54283 R15 2.20824 0.00000 -0.00000 0.00000 0.00000 2.20824 R16 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.92821 -0.00000 -0.00000 -0.00001 -0.00001 2.92820 R19 2.05742 -0.00000 0.00000 -0.00000 -0.00000 2.05742 R20 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R21 2.95318 -0.00000 0.00000 -0.00002 -0.00002 2.95316 R22 2.78881 -0.00000 -0.00000 0.00001 0.00000 2.78882 R23 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R24 2.63559 0.00000 -0.00000 0.00001 0.00000 2.63560 R25 2.62426 0.00000 -0.00000 0.00000 0.00000 2.62426 R26 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R27 2.64138 0.00000 -0.00000 0.00000 0.00000 2.64138 R28 2.59561 0.00000 -0.00000 0.00000 0.00000 2.59562 R29 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R30 2.58195 -0.00000 0.00000 -0.00001 -0.00000 2.58195 R31 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R32 2.05003 0.00000 0.00000 -0.00000 -0.00000 2.05003 R33 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R34 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R35 2.76989 -0.00000 -0.00000 0.00000 0.00000 2.76989 R36 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R37 2.65144 -0.00000 -0.00000 0.00000 0.00000 2.65145 R38 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R39 2.05149 -0.00000 0.00000 -0.00000 -0.00000 2.05149 R40 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R41 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R42 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65246 R43 2.69311 -0.00000 0.00000 -0.00000 -0.00000 2.69311 R44 2.61571 0.00000 0.00000 -0.00000 -0.00000 2.61571 R45 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R46 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 A1 1.54810 -0.00000 -0.00000 -0.00000 -0.00000 1.54809 A2 1.88786 -0.00000 -0.00000 -0.00001 -0.00001 1.88785 A3 1.78214 0.00000 -0.00000 0.00000 0.00000 1.78214 A4 1.77373 0.00000 -0.00000 0.00000 -0.00000 1.77373 A5 1.91525 -0.00000 0.00000 -0.00000 0.00000 1.91525 A6 2.10095 -0.00000 0.00000 -0.00001 -0.00001 2.10094 A7 2.25805 0.00000 -0.00000 0.00001 0.00001 2.25806 A8 1.95551 -0.00000 -0.00000 0.00000 -0.00000 1.95551 A9 2.02341 -0.00000 -0.00000 -0.00000 -0.00000 2.02341 A10 2.14607 0.00000 -0.00000 0.00000 0.00000 2.14607 A11 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A12 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A13 2.21749 0.00000 0.00000 -0.00000 0.00000 2.21749 A14 2.13561 -0.00000 -0.00000 0.00000 0.00000 2.13561 A15 1.94783 -0.00000 0.00000 -0.00001 -0.00001 1.94782 A16 1.88033 -0.00000 0.00000 -0.00000 -0.00000 1.88033 A17 1.91361 0.00000 -0.00000 0.00001 0.00001 1.91362 A18 1.92517 0.00000 0.00000 -0.00000 0.00000 1.92517 A19 1.88392 0.00000 -0.00000 0.00000 0.00000 1.88392 A20 1.91303 -0.00000 -0.00000 -0.00000 -0.00000 1.91303 A21 1.81951 -0.00000 0.00000 -0.00001 -0.00001 1.81951 A22 1.93831 0.00000 0.00000 0.00001 0.00001 1.93831 A23 1.95616 -0.00000 -0.00000 -0.00001 -0.00002 1.95614 A24 1.89772 0.00000 0.00000 0.00001 0.00001 1.89773 A25 1.94172 0.00000 0.00000 0.00001 0.00001 1.94173 A26 1.90852 -0.00000 -0.00000 -0.00000 -0.00001 1.90852 A27 2.09069 0.00000 0.00000 0.00001 0.00001 2.09070 A28 2.11364 -0.00000 -0.00000 -0.00000 -0.00000 2.11363 A29 2.07199 -0.00000 -0.00000 -0.00001 -0.00001 2.07198 A30 2.08287 0.00000 0.00000 0.00001 0.00001 2.08288 A31 2.12302 -0.00000 0.00000 -0.00000 0.00000 2.12302 A32 2.07531 -0.00000 -0.00000 -0.00000 -0.00001 2.07530 A33 2.06998 -0.00000 -0.00000 0.00000 -0.00000 2.06998 A34 2.08746 0.00000 0.00000 0.00000 0.00000 2.08747 A35 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A36 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 A37 2.07905 -0.00000 0.00000 -0.00001 -0.00001 2.07904 A38 2.15634 0.00000 -0.00000 0.00000 0.00000 2.15635 A39 2.13542 -0.00000 -0.00000 -0.00001 -0.00001 2.13541 A40 2.06653 -0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 2.10120 A60 2.07336 -0.00000 -0.00000 -0.00000 -0.00000 2.07336 A61 2.09175 -0.00000 -0.00000 0.00000 0.00000 2.09175 A62 2.10239 0.00000 -0.00000 -0.00000 -0.00000 2.10239 A63 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A64 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A65 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A66 2.09810 0.00000 -0.00000 0.00000 0.00000 2.09811 A67 2.09273 -0.00000 -0.00000 0.00000 0.00000 2.09273 A68 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A69 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A70 2.10761 0.00000 0.00000 0.00000 0.00000 2.10761 A71 2.07304 -0.00000 0.00000 -0.00000 -0.00000 2.07304 A72 2.10254 0.00000 -0.00000 0.00000 0.00000 2.10254 A73 3.14033 0.00000 -0.00000 0.00000 0.00000 3.14033 A74 3.14168 -0.00000 -0.00001 -0.00002 -0.00003 3.14165 D1 -0.01358 -0.00000 -0.00002 -0.00001 -0.00003 -0.01360 D2 3.07303 -0.00000 -0.00000 -0.00001 -0.00001 3.07302 D3 0.00459 0.00000 0.00002 0.00001 0.00003 0.00463 D4 3.13694 0.00000 0.00002 -0.00000 0.00002 3.13696 D5 -2.98213 -0.00000 0.00002 0.00005 0.00007 -2.98206 D6 -0.94141 0.00000 0.00002 0.00006 0.00008 -0.94133 D7 1.19901 -0.00000 0.00002 0.00005 0.00007 1.19909 D8 0.00406 0.00000 0.00003 0.00000 0.00003 0.00409 D9 3.13583 0.00000 0.00000 -0.00000 0.00000 3.13583 D10 -0.01334 -0.00000 -0.00002 0.00001 -0.00001 -0.01335 D11 3.13163 -0.00000 -0.00001 -0.00000 -0.00001 3.13162 D12 -0.01453 0.00000 0.00001 0.00001 0.00002 -0.01451 D13 -3.02582 0.00000 0.00001 -0.00002 -0.00000 -3.02582 D14 0.00650 -0.00000 -0.00002 -0.00001 -0.00003 0.00647 D15 -3.12546 0.00000 0.00000 -0.00001 -0.00000 -3.12546 D16 0.01857 0.00000 0.00001 -0.00001 -0.00000 0.01856 D17 -3.12621 -0.00000 -0.00000 -0.00000 -0.00001 -3.12622 D18 3.01463 0.00000 0.00000 0.00002 0.00002 3.01465 D19 -0.13015 0.00000 -0.00001 0.00003 0.00002 -0.13013 D20 1.71473 0.00000 -0.00002 0.00002 0.00000 1.71473 D21 -0.40113 0.00000 -0.00002 0.00003 0.00001 -0.40112 D22 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-3.10634 -0.00000 -0.00001 -0.00002 -0.00002 -3.10637 D41 1.90024 -0.00000 -0.00000 -0.00002 -0.00003 1.90022 D42 -1.11410 -0.00000 -0.00000 -0.00002 -0.00002 -1.11413 D43 -2.25973 0.00000 -0.00000 -0.00001 -0.00001 -2.25973 D44 1.00911 0.00000 -0.00000 -0.00000 -0.00000 1.00911 D45 0.21344 -0.00000 -0.00005 0.00003 -0.00003 0.21342 D46 -2.94833 -0.00000 -0.00004 0.00002 -0.00002 -2.94835 D47 -1.81606 0.00000 -0.00005 0.00004 -0.00001 -1.81607 D48 1.30535 0.00000 -0.00004 0.00003 -0.00001 1.30534 D49 2.37067 -0.00000 -0.00005 0.00002 -0.00003 2.37064 D50 -0.79110 -0.00000 -0.00004 0.00001 -0.00003 -0.79112 D51 -3.03488 -0.00000 -0.00000 -0.00000 -0.00001 -3.03488 D52 0.03829 0.00000 -0.00000 -0.00000 -0.00001 0.03828 D53 -0.01750 -0.00000 -0.00000 -0.00001 -0.00001 -0.01751 D54 3.05566 0.00000 -0.00000 -0.00001 -0.00001 3.05565 D55 -0.00905 0.00000 0.00001 0.00001 0.00002 -0.00902 D56 3.06739 0.00000 0.00001 0.00000 0.00001 3.06740 D57 -3.02472 0.00000 0.00001 0.00002 0.00003 -3.02470 D58 0.05172 0.00000 0.00001 0.00001 0.00001 0.05173 D59 -3.13605 -0.00000 -0.00000 0.00000 0.00000 -3.13605 D60 -0.04167 0.00000 -0.00000 0.00000 0.00000 -0.04167 D61 0.07209 -0.00000 -0.00000 0.00000 -0.00000 0.07209 D62 -3.11672 -0.00000 -0.00000 0.00000 0.00000 -3.11672 D63 -3.12400 0.00000 0.00001 0.00000 0.00001 -3.12399 D64 0.06574 0.00000 0.00001 0.00001 0.00002 0.06576 D65 0.06526 0.00000 0.00000 0.00000 0.00001 0.06527 D66 -3.02817 0.00000 0.00001 0.00001 0.00002 -3.02816 D67 -0.03048 -0.00000 -0.00000 -0.00001 -0.00001 -0.03049 D68 3.06063 -0.00000 -0.00000 -0.00001 -0.00002 3.06061 D69 3.04715 -0.00000 -0.00001 -0.00001 -0.00002 3.04713 D70 -0.02756 0.00000 -0.00000 0.00000 -0.00000 -0.02756 D71 0.03839 -0.00000 0.00000 -0.00002 -0.00002 0.03838 D72 3.12002 -0.00000 0.00002 -0.00002 -0.00000 3.12002 D73 -3.08340 -0.00000 -0.00001 -0.00001 -0.00002 -3.08342 D74 -0.00177 -0.00000 0.00000 -0.00001 -0.00001 -0.00178 D75 0.00521 -0.00000 -0.00002 -0.00001 -0.00003 0.00518 D76 3.13965 -0.00000 -0.00001 -0.00001 -0.00002 3.13964 D77 -3.12626 -0.00000 -0.00002 0.00000 -0.00001 -3.12627 D78 0.00818 0.00000 -0.00001 0.00001 0.00000 0.00818 D79 -3.10482 0.00000 -0.00009 -0.00001 -0.00010 -3.10491 D80 0.03494 0.00000 -0.00009 -0.00001 -0.00009 0.03484 D81 0.04426 -0.00000 -0.00010 -0.00001 -0.00011 0.04415 D82 -3.09916 -0.00000 -0.00010 -0.00001 -0.00011 -3.09928 D83 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D84 0.00386 -0.00000 -0.00001 -0.00000 -0.00001 0.00385 D85 0.00153 0.00000 -0.00000 0.00000 -0.00000 0.00153 D86 -3.13591 0.00000 -0.00001 -0.00000 -0.00001 -3.13592 D87 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D88 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D89 -0.00143 -0.00000 0.00000 -0.00000 0.00000 -0.00142 D90 3.14015 0.00000 0.00000 -0.00000 0.00000 3.14015 D91 -0.00066 -0.00000 0.00000 -0.00000 0.00000 -0.00066 D92 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D93 3.13685 -0.00000 0.00001 0.00000 0.00001 3.13686 D94 -0.00314 0.00000 0.00001 0.00000 0.00001 -0.00313 D95 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00034 D96 -3.14085 0.00000 -0.00000 0.00000 0.00000 -3.14085 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00084 D99 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D100 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D102 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D103 0.00045 0.00000 -0.00000 0.00000 -0.00000 0.00044 D104 -3.14113 0.00000 -0.00000 0.00000 -0.00000 -3.14113 D105 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D106 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000415 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-7.497512D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201973 5.351352 7.781613 2 9 0 0.040730 7.360661 1.083975 3 9 0 2.842411 10.170580 4.825781 4 8 0 2.578245 5.935179 5.057310 5 1 0 1.626963 5.763892 5.063701 6 7 0 4.921984 6.181498 1.627486 7 7 0 4.781622 8.222280 2.627020 8 7 0 4.642860 7.223094 3.541690 9 7 0 1.785228 7.729971 8.792466 10 7 0 0.048922 9.112048 16.070417 11 6 0 4.949689 7.536660 1.506076 12 6 0 4.716219 6.023541 2.922149 13 6 0 4.292417 7.527649 4.906411 14 6 0 2.776175 7.336381 5.162320 15 6 0 1.980128 8.100395 4.055628 16 6 0 1.297663 7.382721 3.071733 17 6 0 0.700639 8.067103 2.021174 18 6 0 0.721734 9.462695 1.946326 19 6 0 1.426745 10.134267 2.915123 20 6 0 2.058725 9.488043 3.939718 21 6 0 2.388142 7.853532 6.488935 22 6 0 2.105164 7.132953 7.633757 23 6 0 1.822573 5.506060 9.427883 24 6 0 1.637181 6.843046 9.793516 25 6 0 1.297847 7.309333 11.141064 26 6 0 1.178205 6.418900 12.218158 27 6 0 0.857259 6.876879 13.484714 28 6 0 0.648724 8.247893 13.699622 29 6 0 0.767334 9.147092 12.628399 30 6 0 1.088509 8.678317 11.366244 31 6 0 0.319097 8.723469 15.001994 32 1 0 5.107442 8.039548 0.562108 33 1 0 4.617152 5.089748 3.456394 34 1 0 1.274053 6.299791 3.071789 35 1 0 0.151215 9.959745 1.164332 36 1 0 2.329418 8.930879 6.601759 37 1 0 1.742092 4.628013 10.054156 38 1 0 1.340243 5.355436 12.072151 39 1 0 0.767081 6.183280 14.313680 40 1 0 0.606244 10.206572 12.796715 41 1 0 1.182903 9.365047 10.532133 42 1 0 4.581157 8.559279 5.100645 43 1 0 4.834892 6.861175 5.582737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318924 0.000000 3 F 5.689645 5.454006 0.000000 4 O 2.811452 4.925279 4.249943 0.000000 5 H 2.808535 4.572092 4.577425 0.966601 0.000000 6 N 6.779446 5.050987 5.519647 4.161428 4.779031 7 N 6.439460 5.059588 3.520080 3.999002 4.683264 8 N 5.238157 5.219089 3.684859 2.866786 3.679867 9 N 2.617886 7.912047 4.775855 4.219188 4.218317 10 N 9.353220 15.088435 11.634685 11.737908 11.612413 11 C 7.190819 4.930215 4.732716 4.560675 5.180725 12 C 5.512500 5.198747 4.932840 3.022855 3.767913 13 C 4.168094 5.719768 3.015643 2.344594 3.200036 14 C 3.336277 4.910819 2.854878 1.419004 1.950164 15 C 4.635668 3.624802 2.371147 2.459527 2.569083 16 C 5.208379 2.351924 3.638007 2.770882 2.587853 17 C 6.543085 1.346433 4.108238 4.157959 3.926810 18 C 7.290049 2.371912 3.645495 5.056503 4.921241 19 C 6.867312 3.600977 2.378243 4.852552 4.874080 20 C 5.647379 4.093083 1.365697 3.760553 3.913957 21 C 2.822512 5.913278 2.888106 2.401202 2.641454 22 C 1.790345 6.871200 4.201838 2.880373 2.950965 23 C 1.696491 8.731283 6.631528 4.456130 4.376165 24 C 2.567468 8.869763 6.099463 4.913397 4.851374 25 C 3.992123 10.135484 7.103183 6.367086 6.279415 26 C 4.676611 11.231688 8.455290 7.312445 7.198380 27 C 6.054820 12.437005 9.474514 8.652730 8.529047 28 C 6.769443 12.661414 9.340987 9.152118 9.039156 29 C 6.321167 11.704401 8.138446 8.421233 8.331246 30 C 5.015783 10.419171 6.934023 7.038947 6.964614 31 C 8.188424 13.987351 10.583787 10.572372 10.451759 32 H 8.233431 5.138560 5.277364 5.570642 6.128351 33 H 4.960750 5.632855 5.553358 2.726688 3.461089 34 H 4.893160 2.568645 4.529817 2.403362 2.092713 35 H 8.320535 2.602672 4.548978 6.102695 5.915074 36 H 3.771115 6.176537 2.225785 3.379565 3.590107 37 H 2.428819 9.530276 7.698484 5.232237 5.119386 38 H 4.376221 11.244984 8.829043 7.146800 7.026195 39 H 6.739356 13.301838 10.498846 9.435160 9.299322 40 H 7.160360 12.066785 8.278739 9.057150 8.976568 41 H 4.971278 9.725730 5.997108 6.609438 6.562717 42 H 4.810291 6.179466 2.386436 3.301430 4.067286 43 H 3.747917 6.593356 3.936385 2.495196 3.429904 6 7 8 9 10 6 N 0.000000 7 N 2.276744 0.000000 8 N 2.197046 1.361708 0.000000 9 N 7.973327 6.872660 5.999469 0.000000 10 N 15.522020 14.279882 13.477440 7.608776 0.000000 11 C 1.360871 1.324703 2.082353 7.946235 15.447310 12 C 1.320395 2.219421 1.352087 6.779619 14.289838 13 C 3.599977 2.432583 1.441537 4.629076 12.047928 14 C 4.293403 3.351773 2.474629 3.783496 11.383210 15 C 4.269960 3.147086 2.850251 4.755295 12.210985 16 C 4.082217 3.611178 3.381817 5.751964 13.172536 17 C 4.640070 4.128626 4.308762 6.865885 14.103115 18 C 5.339477 4.299380 4.789179 7.141637 14.144453 19 C 5.431306 3.872195 4.383025 6.360212 13.266690 20 C 4.947516 3.277118 3.459216 5.168634 12.301810 21 C 5.731470 4.558411 3.763968 2.384329 9.942867 22 C 6.701869 5.780785 4.815915 1.342160 8.906299 23 C 8.420734 7.898453 6.749036 2.313208 7.763520 24 C 8.826756 7.946600 6.947220 1.345606 6.860788 25 C 10.242781 9.244410 8.303435 2.435240 5.395193 26 C 11.235417 10.403207 9.377188 3.717897 4.834069 27 C 12.553861 11.623263 10.644922 4.858610 3.512157 28 C 12.971786 11.818799 10.962979 5.063603 2.593683 29 C 12.127488 10.816532 10.064280 4.214110 3.516366 30 C 10.759789 9.498478 8.716348 2.830038 4.837159 31 C 14.371001 13.164547 12.340365 6.457153 1.168553 32 H 2.149831 2.098430 3.124155 8.880975 16.347676 33 H 2.151685 3.244637 2.135205 6.592740 14.005755 34 H 3.925228 4.024528 3.524508 5.918856 13.355675 35 H 6.103270 5.157413 5.771998 8.113588 14.930519 36 H 6.246911 4.723766 4.199115 2.556857 9.741097 37 H 9.139683 8.793171 7.586904 3.349011 7.692125 38 H 11.072591 10.453343 9.336176 4.073422 5.636113 39 H 13.349260 12.524060 11.495157 5.823460 3.489922 40 H 12.632439 11.171118 10.528575 4.853614 3.496529 41 H 10.168995 8.760566 8.088607 2.462257 5.658843 42 H 4.222895 2.504511 2.054151 4.704732 11.882028 43 H 4.014170 3.254490 2.081762 4.511941 11.745780 11 12 13 14 15 11 C 0.000000 12 C 2.085497 0.000000 13 C 3.463289 2.525718 0.000000 14 C 4.258215 3.241248 1.549536 0.000000 15 C 3.954277 3.617222 2.529536 1.562746 0.000000 16 C 3.976465 3.681884 3.515054 2.560996 1.396017 17 C 4.312901 4.594865 4.638585 3.835179 2.403581 18 C 4.666801 5.360590 5.025563 4.368587 2.808660 19 C 4.598272 5.264860 4.355658 3.833929 2.396585 20 C 4.253021 4.483358 3.125223 2.576652 1.394697 21 C 5.611668 4.635814 2.497367 1.475778 2.479597 22 C 6.767775 5.499787 3.518277 2.568977 3.708718 23 C 8.755411 7.139016 5.534497 4.738614 5.967958 24 C 8.951842 7.574150 5.603815 4.794649 5.884038 25 C 10.306339 8.993837 6.919971 6.158861 7.162032 26 C 11.411494 9.954378 8.024293 7.292471 8.372420 27 C 12.675609 11.277745 9.263427 8.553106 9.574210 28 C 12.949391 11.732271 9.545460 8.845475 9.736582 29 C 11.991316 10.934420 8.641637 7.940809 8.721172 30 C 10.650587 9.566131 7.301952 6.567928 7.387428 31 C 14.317497 13.135713 10.915037 10.236231 11.089192 32 H 1.081137 3.128439 4.449638 5.204920 4.689187 33 H 3.146697 1.080371 2.855060 3.368492 4.046847 34 H 4.182296 3.456474 3.739518 2.775105 2.169943 35 H 5.386416 6.278764 6.088333 5.454938 3.893802 36 H 5.897089 5.262030 2.949003 2.194082 2.700832 37 H 9.582201 7.852290 6.435163 5.686357 6.935160 38 H 11.376633 9.775792 8.048706 7.330198 8.497582 39 H 13.541070 12.057702 10.135680 9.439994 10.505924 40 H 12.388401 11.484628 9.111607 8.439821 9.095611 41 H 9.949944 9.031160 6.685346 5.957256 6.646807 42 H 3.755329 3.345752 1.088741 2.181110 2.840420 43 H 4.133839 2.791853 1.093565 2.154272 3.466614 16 17 18 19 20 16 C 0.000000 17 C 1.388701 0.000000 18 C 2.434035 1.397757 0.000000 19 C 2.759021 2.366335 1.373542 0.000000 20 C 2.401041 2.746685 2.400375 1.366308 0.000000 21 C 3.617745 4.780603 5.099178 4.347202 3.046088 22 C 4.639667 5.860582 6.299877 5.633262 4.381156 23 C 6.648160 7.916882 8.534665 7.999564 6.784682 24 C 6.751954 7.923681 8.323400 7.628152 6.437442 25 C 8.069665 9.170784 9.461083 8.698447 7.562083 26 C 9.197843 10.340364 10.723040 10.020588 8.872853 27 C 10.434558 11.526227 11.825363 11.074798 9.968382 28 C 10.682775 11.679963 11.816135 10.975844 9.938903 29 C 9.732631 10.662272 10.686831 9.785554 8.790740 30 C 8.397692 9.373066 9.459631 8.582286 7.533277 31 C 12.045179 13.003003 13.082776 12.219234 11.224296 32 H 4.609128 4.642149 4.814130 4.844797 4.775046 33 H 4.052740 5.124800 6.047913 5.993233 5.111179 34 H 1.083187 2.134476 3.402306 3.840712 3.396169 35 H 3.404933 2.148985 1.088147 2.173179 3.400568 36 H 3.990288 4.937690 4.953840 3.981739 2.733161 37 H 7.519320 8.800044 9.494851 9.021312 7.817065 38 H 9.226008 10.429975 10.944609 10.329369 9.150471 39 H 11.318195 12.436193 12.794845 12.081910 10.963981 40 H 10.150245 10.986288 10.876471 9.915861 9.004020 41 H 7.720127 8.622857 8.598738 7.659635 6.651476 42 H 4.035109 4.978332 5.065672 4.148180 2.927971 43 H 4.369113 5.588474 6.075316 5.426302 4.160174 21 22 23 24 25 21 C 0.000000 22 C 1.382001 0.000000 23 C 3.803670 2.438345 0.000000 24 C 3.536280 2.228814 1.398424 0.000000 25 C 4.809075 3.603342 2.542070 1.465762 0.000000 26 C 6.028774 4.731369 3.005682 2.503887 1.402610 27 C 7.227612 5.988033 4.389630 3.772846 2.423598 28 C 7.427995 6.337115 5.209926 4.267120 2.801513 29 C 6.480226 5.549143 4.961244 3.755239 2.423008 30 C 5.114436 4.165716 3.789368 2.478454 1.403085 31 C 8.803971 7.746657 6.609302 5.692239 4.226643 32 H 6.523532 7.735878 9.788304 9.934446 11.267677 33 H 4.669399 5.285370 6.606184 7.218960 8.660167 34 H 3.915634 4.711312 6.428904 6.753414 8.132217 35 H 6.147469 7.325444 9.534937 9.294338 10.386272 36 H 1.084829 2.085149 4.469145 3.876280 4.929386 37 H 4.850995 3.502125 1.081509 2.232782 2.927149 38 H 6.205713 4.841901 2.692115 2.737396 2.164817 39 H 8.163590 6.878496 5.044175 4.650188 3.408107 40 H 6.964197 6.192740 5.909594 4.625510 3.407857 41 H 4.481599 3.772717 4.064521 2.666910 2.147084 42 H 2.689748 3.818587 5.971342 5.799611 6.987786 43 H 2.791514 3.425195 5.069078 5.287375 6.603524 26 27 28 29 30 26 C 0.000000 27 C 1.384527 0.000000 28 C 2.412530 1.403337 0.000000 29 C 2.789291 2.428010 1.403619 0.000000 30 C 2.416355 2.790443 2.413158 1.384174 0.000000 31 C 3.714680 2.449827 1.425131 2.452412 3.716546 32 H 12.406809 13.653190 13.875080 12.870841 11.545094 33 H 9.505867 10.858077 11.430049 10.742849 9.375226 34 H 9.147647 10.437229 10.822984 9.984622 8.630747 35 H 11.652440 12.719842 12.661416 11.509337 10.324707 36 H 6.259335 7.332206 7.326040 6.229546 4.929905 37 H 2.864987 4.196315 5.252467 5.291404 4.307402 38 H 1.085602 2.131524 3.390158 3.874828 3.406349 39 H 2.148430 1.084617 2.157244 3.409450 3.875036 40 H 3.874058 3.409283 2.157190 1.084794 2.148113 41 H 3.394478 3.874888 3.400936 2.148146 1.084550 42 H 8.174369 9.326870 9.460624 8.459187 7.174294 43 H 7.589188 8.846640 9.237468 8.450549 7.126454 31 32 33 34 35 31 C 0.000000 32 H 15.228470 0.000000 33 H 12.844379 4.161562 0.000000 34 H 12.211304 4.901033 3.576093 0.000000 35 H 13.893792 5.349207 6.993927 4.277198 0.000000 36 H 8.639928 6.707404 5.466382 4.527373 5.947162 37 H 6.578661 10.633115 7.211770 7.194953 10.487480 38 H 4.579341 12.404730 9.221713 9.050011 11.899326 39 H 2.669649 14.539263 11.571495 11.253919 13.694755 40 H 2.673070 13.215232 11.380283 10.501575 11.643895 41 H 4.597547 10.796312 8.952001 8.066030 9.443185 42 H 10.780947 4.598414 3.839596 4.489819 6.089355 43 H 10.610511 5.164258 2.776094 4.393130 7.145647 36 37 38 39 40 36 H 0.000000 37 H 5.547852 0.000000 38 H 6.609648 2.182414 0.000000 39 H 8.334502 4.638216 2.457294 0.000000 40 H 6.555471 6.319185 4.959563 4.302781 0.000000 41 H 4.117140 4.793814 4.298068 4.959500 2.483753 42 H 2.731622 6.931985 8.328867 10.250491 8.817199 43 H 3.405801 5.877585 7.522786 9.655878 9.006365 41 42 43 41 H 0.000000 42 H 6.457434 0.000000 43 H 6.641003 1.783354 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): 0.3458578 0.0570047 0.0542749 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 2809.9219719034 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= 0.000070 -0.000041 0.000022 Rot= 1.000000 0.000001 -0.000000 -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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1950. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1728 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1950. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3285 1775. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60468752 A.U. after 6 cycles NFock= 6 Conv=0.77D-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 0.000000429 0.000000240 0.000001902 2 9 0.000002254 -0.000003323 -0.000000177 3 9 -0.000000511 -0.000000216 -0.000000045 4 8 0.000000523 -0.000003493 0.000001244 5 1 0.000002091 -0.000000689 0.000000269 6 7 0.000003299 -0.000000769 0.000000560 7 7 0.000000646 -0.000000394 -0.000000205 8 7 0.000001273 -0.000001531 0.000001402 9 7 -0.000000424 0.000000222 -0.000000324 10 7 -0.000003855 0.000002254 -0.000000967 11 6 0.000001244 0.000000705 0.000000583 12 6 0.000001380 0.000001323 0.000001723 13 6 0.000000309 -0.000000344 0.000001501 14 6 0.000000293 0.000005636 -0.000002339 15 6 0.000002630 -0.000004824 0.000003262 16 6 0.000001357 -0.000000158 -0.000000673 17 6 0.000000361 -0.000003164 -0.000001337 18 6 0.000000149 -0.000003363 -0.000001298 19 6 0.000000421 -0.000000766 -0.000000079 20 6 -0.000001607 -0.000001360 -0.000002775 21 6 -0.000000509 -0.000001302 -0.000000655 22 6 0.000000800 0.000000432 0.000000617 23 6 0.000001301 0.000000921 -0.000001183 24 6 -0.000000911 0.000001501 0.000001380 25 6 -0.000001004 0.000001349 -0.000000132 26 6 -0.000000399 0.000001228 -0.000001113 27 6 -0.000001732 0.000002508 0.000000849 28 6 -0.000002423 0.000001024 -0.000001128 29 6 -0.000002677 0.000001815 -0.000000622 30 6 -0.000001613 -0.000000138 -0.000001204 31 6 -0.000002189 0.000002093 -0.000000758 32 1 0.000001582 -0.000000569 0.000000169 33 1 0.000002101 0.000000042 0.000002194 34 1 0.000001414 -0.000002433 0.000000363 35 1 -0.000000238 -0.000003476 -0.000001621 36 1 -0.000001092 0.000000531 -0.000000275 37 1 0.000000758 0.000000642 0.000001074 38 1 -0.000000101 0.000001324 0.000000702 39 1 -0.000001238 0.000001870 0.000000250 40 1 -0.000003229 0.000001405 -0.000001340 41 1 -0.000002048 0.000001100 -0.000001180 42 1 0.000000250 0.000000918 0.000000137 43 1 0.000000936 0.000001229 0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003141 RMS 0.000000436 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 17 18 19 DE= -9.03D-10 DEPred=-7.50D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.89D-04 DXMaxT set to 2.77D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00123 0.00390 0.00616 0.00975 0.01151 Eigenvalues --- 0.01231 0.01542 0.01568 0.01653 0.01798 Eigenvalues --- 0.01823 0.01835 0.01998 0.02041 0.02047 Eigenvalues --- 0.02095 0.02119 0.02127 0.02169 0.02173 Eigenvalues --- 0.02192 0.02200 0.02205 0.02212 0.02233 Eigenvalues --- 0.02256 0.02272 0.02316 0.02379 0.02464 Eigenvalues --- 0.02467 0.02500 0.03553 0.04434 0.05114 Eigenvalues --- 0.05526 0.06383 0.06933 0.06983 0.07348 Eigenvalues --- 0.08287 0.08377 0.09382 0.12739 0.14506 Eigenvalues --- 0.15712 0.15834 0.15934 0.15985 0.16000 Eigenvalues --- 0.16002 0.16008 0.16020 0.16032 0.16094 Eigenvalues --- 0.16754 0.17535 0.20119 0.21965 0.22073 Eigenvalues --- 0.22757 0.22956 0.23475 0.23647 0.23756 Eigenvalues --- 0.23972 0.24377 0.24499 0.24926 0.24954 Eigenvalues --- 0.24989 0.25019 0.25565 0.26030 0.26178 Eigenvalues --- 0.26545 0.28651 0.32483 0.33420 0.34092 Eigenvalues --- 0.34378 0.34693 0.34856 0.35027 0.35063 Eigenvalues --- 0.35141 0.35179 0.35296 0.35459 0.35617 Eigenvalues --- 0.35822 0.36209 0.37358 0.38024 0.39171 Eigenvalues --- 0.40637 0.41428 0.41483 0.41926 0.42301 Eigenvalues --- 0.43603 0.44367 0.44683 0.45187 0.45645 Eigenvalues --- 0.46287 0.46356 0.46651 0.47058 0.49132 Eigenvalues --- 0.50010 0.50930 0.51300 0.51727 0.52511 Eigenvalues --- 0.53129 0.53940 0.54596 0.55073 0.55900 Eigenvalues --- 0.59236 0.67768 1.22467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.68227418D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22759886D-03 Quartic linear search produced a step of 0.26584. Iteration 1 RMS(Cart)= 0.00004144 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 3.38326 -0.00000 0.00000 0.00000 0.00000 3.38326 R2 3.20590 -0.00000 -0.00000 -0.00000 -0.00000 3.20590 R3 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R4 2.58079 0.00000 0.00000 0.00000 0.00001 2.58080 R5 1.82661 -0.00000 -0.00000 -0.00000 -0.00000 1.82661 R6 2.68153 0.00000 0.00000 0.00001 0.00001 2.68154 R7 2.57167 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.49518 0.00000 -0.00000 0.00000 0.00000 2.49518 R9 2.57326 0.00000 0.00000 0.00000 0.00000 2.57326 R10 2.50333 -0.00000 -0.00000 -0.00000 -0.00000 2.50333 R11 2.55507 -0.00000 -0.00000 -0.00000 -0.00000 2.55507 R12 2.72411 0.00000 -0.00000 0.00000 -0.00000 2.72411 R13 2.53632 -0.00000 0.00000 0.00000 0.00000 2.53632 R14 2.54283 -0.00000 -0.00000 -0.00000 -0.00000 2.54283 R15 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 R16 2.04305 0.00000 -0.00000 0.00000 -0.00000 2.04305 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04160 R18 2.92820 -0.00000 -0.00000 -0.00000 -0.00000 2.92820 R19 2.05742 0.00000 -0.00000 0.00000 -0.00000 2.05742 R20 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R21 2.95316 -0.00000 -0.00000 -0.00001 -0.00002 2.95314 R22 2.78882 -0.00000 0.00000 0.00000 0.00000 2.78882 R23 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R24 2.63560 0.00000 0.00000 0.00000 0.00000 2.63560 R25 2.62426 -0.00000 0.00000 0.00000 0.00000 2.62427 R26 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R27 2.64138 -0.00000 0.00000 0.00000 0.00000 2.64138 R28 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R29 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R30 2.58195 -0.00000 -0.00000 -0.00000 -0.00000 2.58195 R31 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R32 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R33 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R34 2.04376 0.00000 -0.00000 0.00000 -0.00000 2.04376 R35 2.76989 -0.00000 0.00000 -0.00000 -0.00000 2.76989 R36 2.65055 -0.00000 -0.00000 -0.00000 -0.00000 2.65055 R37 2.65145 -0.00000 0.00000 -0.00000 -0.00000 2.65145 R38 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R39 2.05149 0.00000 -0.00000 0.00000 -0.00000 2.05149 R40 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R41 2.04963 0.00000 -0.00000 -0.00000 -0.00000 2.04963 R42 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R43 2.69311 0.00000 -0.00000 0.00000 -0.00000 2.69311 R44 2.61571 0.00000 -0.00000 0.00000 0.00000 2.61571 R45 2.04996 0.00000 -0.00000 0.00000 -0.00000 2.04996 R46 2.04950 0.00000 -0.00000 0.00000 -0.00000 2.04950 A1 1.54809 -0.00000 -0.00000 -0.00000 -0.00000 1.54809 A2 1.88785 -0.00000 -0.00000 -0.00000 -0.00000 1.88785 A3 1.78214 -0.00000 0.00000 -0.00000 -0.00000 1.78214 A4 1.77373 0.00000 -0.00000 0.00000 0.00000 1.77373 A5 1.91525 -0.00000 0.00000 -0.00000 -0.00000 1.91525 A6 2.10094 -0.00000 -0.00000 -0.00000 -0.00000 2.10094 A7 2.25806 0.00000 0.00000 0.00000 0.00001 2.25806 A8 1.95551 -0.00000 -0.00000 -0.00000 -0.00000 1.95551 A9 2.02341 -0.00000 -0.00000 -0.00000 -0.00000 2.02341 A10 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A11 2.11366 0.00000 -0.00000 0.00000 0.00000 2.11366 A12 1.93008 0.00000 -0.00000 0.00000 0.00000 1.93008 A13 2.21749 0.00000 0.00000 0.00000 0.00000 2.21749 A14 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13560 A15 1.94782 0.00000 -0.00000 -0.00000 -0.00000 1.94781 A16 1.88033 -0.00000 -0.00000 -0.00000 -0.00000 1.88032 A17 1.91362 0.00000 0.00000 0.00000 0.00000 1.91363 A18 1.92517 0.00000 0.00000 0.00000 0.00000 1.92517 A19 1.88392 -0.00000 0.00000 0.00000 0.00000 1.88392 A20 1.91303 -0.00000 -0.00000 -0.00000 -0.00000 1.91303 A21 1.81951 -0.00000 -0.00000 -0.00000 -0.00000 1.81950 A22 1.93831 -0.00000 0.00000 -0.00000 0.00000 1.93831 A23 1.95614 -0.00000 -0.00000 -0.00000 -0.00001 1.95613 A24 1.89773 0.00000 0.00000 0.00000 0.00001 1.89774 A25 1.94173 -0.00000 0.00000 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2.23417 A44 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 A45 2.00487 -0.00000 0.00000 -0.00000 0.00000 2.00487 A46 1.96518 0.00000 0.00000 0.00000 0.00000 1.96518 A47 2.18486 -0.00000 -0.00000 0.00000 0.00000 2.18486 A48 2.13180 0.00000 0.00000 -0.00000 -0.00000 2.13180 A49 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A50 2.09964 -0.00000 -0.00000 0.00000 -0.00000 2.09964 A51 2.23310 -0.00000 -0.00000 -0.00000 -0.00000 2.23310 A52 2.00542 -0.00000 -0.00000 -0.00000 -0.00000 2.00542 A53 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A54 2.18365 0.00000 0.00000 -0.00000 -0.00000 2.18365 A55 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A56 2.08573 -0.00000 -0.00000 -0.00000 -0.00000 2.08573 A57 2.07538 0.00000 -0.00000 0.00000 0.00000 2.07538 A58 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A59 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A60 2.07336 -0.00000 -0.00000 0.00000 -0.00000 2.07336 A61 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A62 2.10239 0.00000 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-2.25973 0.00000 -0.00000 0.00000 0.00000 -2.25973 D44 1.00911 0.00000 -0.00000 0.00000 0.00000 1.00911 D45 0.21342 0.00000 -0.00001 0.00004 0.00003 0.21345 D46 -2.94835 0.00000 -0.00001 0.00002 0.00002 -2.94833 D47 -1.81607 0.00000 -0.00000 0.00004 0.00004 -1.81604 D48 1.30534 0.00000 -0.00000 0.00003 0.00003 1.30537 D49 2.37064 -0.00000 -0.00001 0.00003 0.00003 2.37067 D50 -0.79112 -0.00000 -0.00001 0.00002 0.00001 -0.79111 D51 -3.03488 -0.00000 -0.00000 -0.00000 -0.00001 -3.03489 D52 0.03828 0.00000 -0.00000 0.00000 0.00000 0.03828 D53 -0.01751 0.00000 -0.00000 -0.00000 -0.00000 -0.01752 D54 3.05565 0.00000 -0.00000 0.00001 0.00000 3.05566 D55 -0.00902 0.00000 0.00001 -0.00000 0.00000 -0.00902 D56 3.06740 0.00000 0.00000 0.00001 0.00001 3.06741 D57 -3.02470 -0.00000 0.00001 -0.00001 0.00000 -3.02470 D58 0.05173 0.00000 0.00000 0.00000 0.00001 0.05173 D59 -3.13605 -0.00000 0.00000 -0.00000 -0.00000 -3.13605 D60 -0.04167 -0.00000 0.00000 -0.00000 -0.00000 -0.04167 D61 0.07209 -0.00000 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-0.00000 3.13966 D98 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D99 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D100 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D102 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D103 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00044 D104 -3.14113 0.00000 -0.00000 0.00000 0.00000 -3.14113 D105 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D106 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.696420D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201954 5.351359 7.781603 2 9 0 0.040747 7.360692 1.083942 3 9 0 2.842405 10.170577 4.825788 4 8 0 2.578211 5.935182 5.057308 5 1 0 1.626928 5.763906 5.063661 6 7 0 4.922026 6.181467 1.627519 7 7 0 4.781645 8.222254 2.627040 8 7 0 4.642852 7.223072 3.541712 9 7 0 1.785205 7.729977 8.792459 10 7 0 0.048953 9.112034 16.070426 11 6 0 4.949741 7.536628 1.506103 12 6 0 4.716210 6.023518 2.922175 13 6 0 4.292395 7.527643 4.906426 14 6 0 2.776149 7.336391 5.162312 15 6 0 1.980120 8.100399 4.055617 16 6 0 1.297661 7.382737 3.071710 17 6 0 0.700647 8.067127 2.021151 18 6 0 0.721742 9.462720 1.946315 19 6 0 1.426751 10.134287 2.915120 20 6 0 2.058721 9.488049 3.939710 21 6 0 2.388099 7.853540 6.488924 22 6 0 2.105136 7.132960 7.633748 23 6 0 1.822569 5.506066 9.427874 24 6 0 1.637174 6.843052 9.793510 25 6 0 1.297850 7.309334 11.141062 26 6 0 1.178269 6.418904 12.218165 27 6 0 0.857332 6.876880 13.484725 28 6 0 0.648745 8.247888 13.699627 29 6 0 0.767293 9.147083 12.628393 30 6 0 1.088460 8.678311 11.366235 31 6 0 0.319129 8.723460 15.002002 32 1 0 5.107528 8.039512 0.562139 33 1 0 4.617114 5.089729 3.456423 34 1 0 1.274044 6.299807 3.071760 35 1 0 0.151223 9.959772 1.164323 36 1 0 2.329360 8.930887 6.601746 37 1 0 1.742091 4.628019 10.054147 38 1 0 1.340351 5.355446 12.072164 39 1 0 0.767202 6.183285 14.313698 40 1 0 0.606163 10.206558 12.796705 41 1 0 1.182807 9.365038 10.532117 42 1 0 4.581141 8.559273 5.100650 43 1 0 4.834856 6.861174 5.582768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318940 0.000000 3 F 5.689629 5.454003 0.000000 4 O 2.811441 4.925285 4.249938 0.000000 5 H 2.808568 4.572074 4.577413 0.966599 0.000000 6 N 6.779426 5.051033 5.519669 4.161439 4.779027 7 N 6.439438 5.059600 3.520100 3.999003 4.683250 8 N 5.238127 5.219094 3.684867 2.866781 3.679849 9 N 2.617887 7.912062 4.775843 4.219183 4.218343 10 N 9.353219 15.088472 11.634680 11.737901 11.612444 11 C 7.190802 4.930253 4.732743 4.560684 5.180719 12 C 5.512469 5.198758 4.932848 3.022852 3.767893 13 C 4.168069 5.719770 3.015638 2.344595 3.200032 14 C 3.336276 4.910816 2.854864 1.419011 1.950166 15 C 4.635666 3.624802 2.371146 2.459525 2.569066 16 C 5.208390 2.351923 3.638004 2.770888 2.587836 17 C 6.543097 1.346432 4.108238 4.157966 3.926792 18 C 7.290055 2.371911 3.645496 5.056508 4.921223 19 C 6.867313 3.600978 2.378245 4.852557 4.874067 20 C 5.647376 4.093077 1.365701 3.760553 3.913943 21 C 2.822513 5.913272 2.888092 2.401201 2.641463 22 C 1.790346 6.871210 4.201824 2.880368 2.950990 23 C 1.696490 8.731307 6.631510 4.456118 4.376199 24 C 2.567469 8.869786 6.099449 4.913390 4.851405 25 C 3.992122 10.135512 7.103172 6.367079 6.279446 26 C 4.676609 11.231733 8.455272 7.312435 7.198420 27 C 6.054819 12.437053 9.474500 8.652721 8.529086 28 C 6.769442 12.661448 9.340979 9.152111 9.039187 29 C 6.321167 11.704418 8.138444 8.421227 8.331268 30 C 5.015782 10.419183 6.934020 7.038941 6.964635 31 C 8.188423 13.987388 10.583781 10.572365 10.451791 32 H 8.233419 5.138613 5.277397 5.570654 6.128348 33 H 4.960709 5.632856 5.553356 2.726673 3.461061 34 H 4.893178 2.568641 4.529816 2.403373 2.092698 35 H 8.320539 2.602669 4.548981 6.102699 5.915052 36 H 3.771116 6.176522 2.225775 3.379566 3.590109 37 H 2.428817 9.530302 7.698466 5.232225 5.119419 38 H 4.376219 11.245043 8.829021 7.146789 7.026242 39 H 6.739353 13.301897 10.498828 9.435151 9.299365 40 H 7.160360 12.066791 8.278743 9.057146 8.976585 41 H 4.971279 9.725724 5.997112 6.609433 6.562729 42 H 4.810276 6.179459 2.386430 3.301433 4.067286 43 H 3.747878 6.593362 3.936372 2.495198 3.429908 6 7 8 9 10 6 N 0.000000 7 N 2.276743 0.000000 8 N 2.197046 1.361709 0.000000 9 N 7.973324 6.872655 5.999454 0.000000 10 N 15.522005 14.279872 13.477418 7.608776 0.000000 11 C 1.360872 1.324703 2.082354 7.946235 15.447302 12 C 1.320395 2.219421 1.352087 6.779603 14.289812 13 C 3.599980 2.432581 1.441537 4.629060 12.047905 14 C 4.293413 3.351772 2.474625 3.783497 11.383210 15 C 4.269985 3.147097 2.850253 4.755299 12.210997 16 C 4.082249 3.611186 3.381818 5.751977 13.172561 17 C 4.640119 4.128645 4.308772 6.865897 14.103144 18 C 5.339535 4.299413 4.789198 7.141641 14.144475 19 C 5.431358 3.872231 4.383046 6.360213 13.266703 20 C 4.947548 3.277141 3.459228 5.168636 12.301822 21 C 5.731481 4.558417 3.763969 2.384328 9.942867 22 C 6.701865 5.780778 4.815899 1.342161 8.906299 23 C 8.420709 7.898428 6.749001 2.313208 7.763519 24 C 8.826741 7.946584 6.947194 1.345605 6.860787 25 C 10.242765 9.244394 8.303409 2.435240 5.395193 26 C 11.235385 10.403176 9.377146 3.717895 4.834069 27 C 12.553831 11.623235 10.644883 4.858609 3.512157 28 C 12.971770 11.818786 10.962955 5.063602 2.593683 29 C 12.127486 10.816533 10.064271 4.214111 3.516367 30 C 10.759789 9.498481 8.716341 2.830038 4.837159 31 C 14.370984 13.164534 12.340341 6.457153 1.168553 32 H 2.149832 2.098430 3.124156 8.880980 16.347675 33 H 2.151686 3.244635 2.135202 6.592715 14.005718 34 H 3.925253 4.024531 3.524506 5.918874 13.355703 35 H 6.103336 5.157453 5.772022 8.113590 14.930541 36 H 6.246932 4.723786 4.199129 2.556856 9.741098 37 H 9.139653 8.793142 7.586866 3.349009 7.692121 38 H 11.072547 10.453299 9.336121 4.073420 5.636113 39 H 13.349221 12.524022 11.495108 5.823458 3.489922 40 H 12.632448 11.171132 10.528577 4.853615 3.496530 41 H 10.169009 8.760584 8.088615 2.462259 5.658844 42 H 4.222890 2.504502 2.054149 4.704726 11.882015 43 H 4.014174 3.254489 2.081765 4.511907 11.745732 11 12 13 14 15 11 C 0.000000 12 C 2.085498 0.000000 13 C 3.463290 2.525720 0.000000 14 C 4.258223 3.241247 1.549535 0.000000 15 C 3.954302 3.617225 2.529533 1.562736 0.000000 16 C 3.976492 3.681890 3.515055 2.560994 1.396017 17 C 4.312946 4.594881 4.638589 3.835176 2.403583 18 C 4.666860 5.360614 5.025569 4.368581 2.808663 19 C 4.598327 5.264885 4.355664 3.833923 2.396591 20 C 4.253056 4.483370 3.125225 2.576643 1.394699 21 C 5.611679 4.635815 2.497369 1.475780 2.479590 22 C 6.767774 5.499772 3.518262 2.568976 3.708718 23 C 8.755389 7.138980 5.534466 4.738610 5.967959 24 C 8.951830 7.574123 5.603790 4.794648 5.884042 25 C 10.306328 8.993809 6.919946 6.158860 7.162039 26 C 11.411467 9.954335 8.024252 7.292466 8.372429 27 C 12.675585 11.277705 9.263389 8.553103 9.574222 28 C 12.949381 11.732244 9.545435 8.845474 9.736592 29 C 11.991320 10.934408 8.641627 7.940811 8.721180 30 C 10.650593 9.566120 7.301943 6.567930 7.387433 31 C 14.317487 13.135685 10.915012 10.236231 11.089204 32 H 1.081137 3.128440 4.449638 5.204930 4.689219 33 H 3.146697 1.080371 2.855062 3.368486 4.046839 34 H 4.182315 3.456475 3.739522 2.775110 2.169943 35 H 5.386484 6.278794 6.088341 5.454932 3.893805 36 H 5.897112 5.262042 2.949019 2.194085 2.700824 37 H 9.582175 7.852250 6.435131 5.686353 6.935160 38 H 11.376594 9.775737 8.048652 7.330191 8.497593 39 H 13.541036 12.057652 10.135633 9.439989 10.505937 40 H 12.388417 11.484626 9.111608 8.439825 9.095618 41 H 9.949964 9.031163 6.685354 5.957261 6.646809 42 H 3.755321 3.345751 1.088741 2.181110 2.840416 43 H 4.133840 2.791863 1.093564 2.154272 3.466609 16 17 18 19 20 16 C 0.000000 17 C 1.388701 0.000000 18 C 2.434035 1.397757 0.000000 19 C 2.759024 2.366338 1.373544 0.000000 20 C 2.401036 2.746680 2.400371 1.366307 0.000000 21 C 3.617743 4.780597 5.099167 4.347191 3.046080 22 C 4.639676 5.860589 6.299878 5.633260 4.381155 23 C 6.648176 7.916899 8.534674 7.999567 6.784682 24 C 6.751972 7.923700 8.323410 7.628156 6.437444 25 C 8.069686 9.170806 9.461097 8.698454 7.562089 26 C 9.197872 10.340399 10.723066 10.020601 8.872861 27 C 10.434589 11.526264 11.825391 11.074813 9.968392 28 C 10.682799 11.679990 11.816154 10.975854 9.938913 29 C 9.732646 10.662286 10.686838 9.785557 8.790748 30 C 8.397703 9.373075 9.459634 8.582287 7.533283 31 C 12.045204 13.003032 13.082797 12.219247 11.224308 32 H 4.609163 4.642206 4.814206 4.844865 4.775088 33 H 4.052734 5.124804 6.047925 5.993245 5.111180 34 H 1.083188 2.134476 3.402306 3.840715 3.396166 35 H 3.404932 2.148983 1.088147 2.173181 3.400566 36 H 3.990278 4.937675 4.953819 3.981719 2.733150 37 H 7.519336 8.800063 9.494862 9.021316 7.817064 38 H 9.226044 10.430019 10.944642 10.329387 9.150479 39 H 11.318231 12.436237 12.794879 12.081929 10.963991 40 H 10.150254 10.986294 10.876471 9.915861 9.004028 41 H 7.720128 8.622853 8.598728 7.659628 6.651480 42 H 4.035105 4.978328 5.065669 4.148179 2.927970 43 H 4.369117 5.588481 6.075321 5.426305 4.160172 21 22 23 24 25 21 C 0.000000 22 C 1.382001 0.000000 23 C 3.803668 2.438343 0.000000 24 C 3.536279 2.228813 1.398425 0.000000 25 C 4.809074 3.603341 2.542070 1.465761 0.000000 26 C 6.028770 4.731367 3.005681 2.503886 1.402610 27 C 7.227610 5.988031 4.389630 3.772845 2.423598 28 C 7.427994 6.337114 5.209925 4.267118 2.801513 29 C 6.480227 5.549143 4.961243 3.755238 2.423008 30 C 5.114438 4.165717 3.789367 2.478453 1.403085 31 C 8.803971 7.746656 6.609301 5.692237 4.226642 32 H 6.523546 7.735881 9.788287 9.934440 11.267671 33 H 4.669392 5.285345 6.606137 7.218924 8.660130 34 H 3.915638 4.711326 6.428926 6.753437 8.132241 35 H 6.147456 7.325443 9.534945 9.294347 10.386285 36 H 1.084829 2.085149 4.469143 3.876279 4.929385 37 H 4.850993 3.502123 1.081509 2.232781 2.927147 38 H 6.205708 4.841898 2.692116 2.737395 2.164817 39 H 8.163586 6.878494 5.044174 4.650187 3.408107 40 H 6.964200 6.192741 5.909593 4.625509 3.407857 41 H 4.481603 3.772718 4.064519 2.666909 2.147084 42 H 2.689758 3.818580 5.971320 5.799595 6.987770 43 H 2.791510 3.425166 5.069027 5.287330 6.603476 26 27 28 29 30 26 C 0.000000 27 C 1.384528 0.000000 28 C 2.412531 1.403337 0.000000 29 C 2.789292 2.428010 1.403620 0.000000 30 C 2.416355 2.790443 2.413158 1.384174 0.000000 31 C 3.714680 2.449826 1.425131 2.452413 3.716546 32 H 12.406788 13.653172 13.875076 12.870852 11.545106 33 H 9.505813 10.858025 11.430011 10.742825 9.375204 34 H 9.147682 10.437265 10.823011 9.984639 8.630761 35 H 11.652467 12.719871 12.661435 11.509340 10.324707 36 H 6.259331 7.332204 7.326040 6.229548 4.929907 37 H 2.864985 4.196313 5.252464 5.291401 4.307398 38 H 1.085601 2.131525 3.390158 3.874829 3.406349 39 H 2.148430 1.084617 2.157244 3.409451 3.875036 40 H 3.874059 3.409283 2.157190 1.084794 2.148113 41 H 3.394478 3.874888 3.400936 2.148146 1.084550 42 H 8.174334 9.326838 9.460608 8.459189 7.174298 43 H 7.589119 8.846574 9.237418 8.450520 7.126427 31 32 33 34 35 31 C 0.000000 32 H 15.228467 0.000000 33 H 12.844341 4.161562 0.000000 34 H 12.211332 4.901058 3.576083 0.000000 35 H 13.893813 5.349297 6.993942 4.277195 0.000000 36 H 8.639928 6.707430 5.466386 4.527370 5.947139 37 H 6.578657 10.633093 7.211720 7.194976 10.487490 38 H 4.579341 12.404696 9.221647 9.050054 11.899363 39 H 2.669648 14.539236 11.571435 11.253961 13.694793 40 H 2.673071 13.215255 11.380269 10.501586 11.643890 41 H 4.597547 10.796338 8.951993 8.066033 9.443169 42 H 10.780932 4.598404 3.839598 4.489819 6.089355 43 H 10.610461 5.164256 2.776107 4.393139 7.145655 36 37 38 39 40 36 H 0.000000 37 H 5.547850 0.000000 38 H 6.609643 2.182415 0.000000 39 H 8.334498 4.638214 2.457294 0.000000 40 H 6.555475 6.319181 4.959564 4.302781 0.000000 41 H 4.117145 4.793809 4.298068 4.959500 2.483753 42 H 2.731649 6.931962 8.328819 10.250449 8.817214 43 H 3.405809 5.877535 7.522702 9.655800 9.006349 41 42 43 41 H 0.000000 42 H 6.457458 0.000000 43 H 6.640998 1.783353 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): 0.3458570 0.0570047 0.0542749 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 2809.9216148461 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.000053 0.000028 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 2298 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2537 348. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60468752 A.U. after 6 cycles NFock= 6 Conv=0.54D-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 0.000000657 0.000000771 0.000001411 2 9 0.000001591 -0.000003739 -0.000000801 3 9 -0.000001524 -0.000000657 -0.000001548 4 8 0.000002288 -0.000000816 0.000000762 5 1 0.000000838 -0.000000968 0.000000617 6 7 0.000001150 -0.000000381 0.000000239 7 7 0.000001718 -0.000000307 0.000000259 8 7 0.000000357 -0.000000295 0.000000274 9 7 -0.000000401 0.000000363 -0.000000423 10 7 -0.000003370 0.000002168 -0.000001222 11 6 0.000001650 0.000000002 0.000001089 12 6 0.000003703 0.000000787 0.000002312 13 6 -0.000000214 -0.000000035 0.000001169 14 6 -0.000000450 0.000001601 -0.000000260 15 6 0.000001307 -0.000002289 0.000000550 16 6 0.000001158 -0.000001382 -0.000000592 17 6 0.000001342 -0.000002079 -0.000000115 18 6 0.000000359 -0.000003435 -0.000000986 19 6 -0.000000574 -0.000001589 -0.000001376 20 6 0.000000267 -0.000000853 0.000000093 21 6 0.000000099 -0.000000990 -0.000000436 22 6 0.000000472 0.000000160 0.000000292 23 6 0.000001048 0.000000775 -0.000000573 24 6 -0.000000822 0.000001140 0.000001063 25 6 -0.000001060 0.000001572 -0.000000188 26 6 -0.000000712 0.000001583 -0.000000117 27 6 -0.000001536 0.000002490 0.000000112 28 6 -0.000002048 0.000001198 -0.000001311 29 6 -0.000002569 0.000001243 -0.000000421 30 6 -0.000001704 0.000000112 -0.000000962 31 6 -0.000003083 0.000002201 -0.000000565 32 1 0.000001528 -0.000000594 0.000000147 33 1 0.000002344 -0.000000175 0.000002084 34 1 0.000001581 -0.000002378 0.000000213 35 1 0.000000004 -0.000003204 -0.000001647 36 1 -0.000000906 0.000000277 -0.000000260 37 1 0.000000825 0.000000460 0.000001319 38 1 -0.000000045 0.000001058 0.000000564 39 1 -0.000001242 0.000001740 0.000000425 40 1 -0.000003231 0.000001593 -0.000001356 41 1 -0.000002038 0.000001126 -0.000001209 42 1 0.000000119 0.000000939 0.000000250 43 1 0.000001122 0.000000808 0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003739 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000956 RMS 0.000000258 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 17 18 19 20 DE= -2.21D-10 DEPred=-1.70D-10 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.43D-04 DXMaxT set to 2.77D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00125 0.00395 0.00624 0.00886 0.01153 Eigenvalues --- 0.01183 0.01545 0.01551 0.01647 0.01798 Eigenvalues --- 0.01822 0.01834 0.01995 0.02041 0.02046 Eigenvalues --- 0.02089 0.02119 0.02127 0.02162 0.02169 Eigenvalues --- 0.02173 0.02193 0.02205 0.02212 0.02216 Eigenvalues --- 0.02264 0.02291 0.02322 0.02449 0.02462 Eigenvalues --- 0.02470 0.03026 0.03560 0.04581 0.05123 Eigenvalues --- 0.05525 0.06359 0.06701 0.07002 0.07452 Eigenvalues --- 0.08288 0.08309 0.09362 0.12746 0.14531 Eigenvalues --- 0.15589 0.15881 0.15904 0.15985 0.16001 Eigenvalues --- 0.16004 0.16008 0.16030 0.16053 0.16058 Eigenvalues --- 0.16515 0.17661 0.20172 0.21714 0.22073 Eigenvalues --- 0.22686 0.22948 0.23453 0.23636 0.23766 Eigenvalues --- 0.23966 0.24486 0.24554 0.24943 0.24953 Eigenvalues --- 0.24989 0.25041 0.25443 0.26050 0.26194 Eigenvalues --- 0.26440 0.28794 0.32527 0.33456 0.34101 Eigenvalues --- 0.34331 0.34685 0.34855 0.35031 0.35066 Eigenvalues --- 0.35140 0.35182 0.35301 0.35456 0.35625 Eigenvalues --- 0.35855 0.36240 0.36903 0.37918 0.39095 Eigenvalues --- 0.40664 0.41415 0.41493 0.41864 0.42301 Eigenvalues --- 0.43669 0.44435 0.44762 0.45199 0.45701 Eigenvalues --- 0.46169 0.46601 0.46661 0.47604 0.49082 Eigenvalues --- 0.49742 0.50878 0.51199 0.51553 0.52630 Eigenvalues --- 0.53141 0.54192 0.54668 0.55374 0.56278 Eigenvalues --- 0.59141 0.66788 1.22489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.72815352D-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= 1.25029055D-03 Quartic linear search produced a step of -0.02315. Iteration 1 RMS(Cart)= 0.00003346 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 3.38326 -0.00000 -0.00000 0.00000 0.00000 3.38326 R2 3.20590 -0.00000 0.00000 -0.00000 -0.00000 3.20590 R3 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R4 2.58080 -0.00000 -0.00000 0.00000 0.00000 2.58080 R5 1.82661 0.00000 0.00000 -0.00000 -0.00000 1.82661 R6 2.68154 0.00000 -0.00000 0.00001 0.00001 2.68155 R7 2.57168 0.00000 -0.00000 0.00000 0.00000 2.57168 R8 2.49518 0.00000 -0.00000 0.00000 0.00000 2.49519 R9 2.57326 0.00000 -0.00000 0.00000 0.00000 2.57326 R10 2.50333 -0.00000 0.00000 -0.00000 -0.00000 2.50333 R11 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R12 2.72411 0.00000 0.00000 0.00000 0.00000 2.72411 R13 2.53632 0.00000 -0.00000 0.00000 -0.00000 2.53632 R14 2.54283 0.00000 0.00000 0.00000 0.00000 2.54283 R15 2.20824 -0.00000 -0.00000 0.00000 0.00000 2.20824 R16 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.92820 0.00000 0.00000 0.00000 0.00000 2.92820 R19 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R20 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R21 2.95314 -0.00000 0.00000 -0.00001 -0.00001 2.95313 R22 2.78882 -0.00000 -0.00000 0.00000 0.00000 2.78882 R23 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R24 2.63560 0.00000 -0.00000 0.00000 0.00000 2.63560 R25 2.62427 -0.00000 -0.00000 0.00000 -0.00000 2.62427 R26 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R27 2.64138 -0.00000 -0.00000 -0.00000 -0.00000 2.64138 R28 2.59562 0.00000 -0.00000 0.00000 0.00000 2.59562 R29 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R30 2.58195 0.00000 0.00000 -0.00000 -0.00000 2.58195 R31 2.61160 0.00000 0.00000 -0.00000 -0.00000 2.61160 R32 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R33 2.64264 0.00000 -0.00000 0.00000 0.00000 2.64264 R34 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R35 2.76989 -0.00000 0.00000 -0.00000 -0.00000 2.76989 R36 2.65055 0.00000 0.00000 -0.00000 -0.00000 2.65055 R37 2.65145 -0.00000 0.00000 -0.00000 -0.00000 2.65145 R38 2.61638 0.00000 -0.00000 0.00000 0.00000 2.61638 R39 2.05149 0.00000 0.00000 0.00000 0.00000 2.05149 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R42 2.65246 -0.00000 -0.00000 0.00000 0.00000 2.65246 R43 2.69311 0.00000 0.00000 0.00000 0.00000 2.69311 R44 2.61571 0.00000 -0.00000 0.00000 0.00000 2.61571 R45 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R46 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 A1 1.54809 0.00000 0.00000 -0.00000 0.00000 1.54809 A2 1.88785 -0.00000 0.00000 -0.00000 -0.00000 1.88784 A3 1.78214 -0.00000 0.00000 -0.00000 -0.00000 1.78214 A4 1.77373 0.00000 -0.00000 0.00000 0.00000 1.77373 A5 1.91525 -0.00000 0.00000 -0.00000 -0.00000 1.91525 A6 2.10094 0.00000 0.00000 -0.00000 0.00000 2.10094 A7 2.25806 -0.00000 -0.00000 0.00000 0.00000 2.25806 A8 1.95551 0.00000 0.00000 0.00000 0.00000 1.95551 A9 2.02341 -0.00000 0.00000 -0.00000 -0.00000 2.02341 A10 2.14607 -0.00000 -0.00000 -0.00000 -0.00000 2.14607 A11 2.11366 0.00000 -0.00000 0.00000 0.00000 2.11366 A12 1.93008 0.00000 -0.00000 0.00000 0.00000 1.93008 A13 2.21749 0.00000 -0.00000 0.00000 0.00000 2.21750 A14 2.13560 -0.00000 0.00000 -0.00000 -0.00000 2.13560 A15 1.94781 0.00000 0.00000 0.00000 0.00000 1.94782 A16 1.88032 -0.00000 0.00000 -0.00000 -0.00000 1.88032 A17 1.91363 -0.00000 -0.00000 0.00000 0.00000 1.91363 A18 1.92517 -0.00000 -0.00000 0.00000 0.00000 1.92517 A19 1.88392 -0.00000 -0.00000 0.00000 0.00000 1.88393 A20 1.91303 0.00000 0.00000 -0.00000 -0.00000 1.91303 A21 1.81950 0.00000 0.00000 -0.00000 -0.00000 1.81950 A22 1.93831 -0.00000 -0.00000 0.00000 -0.00000 1.93831 A23 1.95613 -0.00000 0.00000 -0.00001 -0.00001 1.95612 A24 1.89774 0.00000 -0.00000 0.00000 0.00000 1.89774 A25 1.94174 -0.00000 -0.00000 -0.00000 -0.00000 1.94173 A26 1.90852 0.00000 -0.00000 0.00000 0.00000 1.90852 A27 2.09071 -0.00000 -0.00000 0.00000 0.00000 2.09072 A28 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A29 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A30 2.08288 0.00000 -0.00000 0.00000 0.00000 2.08288 A31 2.12302 0.00000 0.00000 -0.00000 -0.00000 2.12302 A32 2.07530 -0.00000 0.00000 -0.00000 -0.00000 2.07530 A33 2.06998 -0.00000 0.00000 -0.00000 -0.00000 2.06998 A34 2.08747 -0.00000 -0.00000 0.00000 0.00000 2.08747 A35 2.12478 0.00000 0.00000 0.00000 0.00000 2.12478 A36 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 A37 2.07904 0.00000 0.00000 -0.00000 -0.00000 2.07904 A38 2.15635 -0.00000 -0.00000 0.00000 0.00000 2.15635 A39 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A40 2.06651 0.00000 0.00000 -0.00000 -0.00000 2.06651 A41 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A42 2.10232 0.00000 -0.00000 0.00000 0.00000 2.10232 A43 2.23417 0.00000 0.00000 -0.00000 -0.00000 2.23417 A44 2.04399 0.00000 -0.00000 0.00000 0.00000 2.04399 A45 2.00487 -0.00000 -0.00000 -0.00000 -0.00000 2.00487 A46 1.96518 -0.00000 -0.00000 -0.00000 -0.00000 1.96518 A47 2.18486 -0.00000 -0.00000 0.00000 0.00000 2.18486 A48 2.13180 0.00000 0.00000 0.00000 0.00000 2.13180 A49 1.95040 0.00000 -0.00000 0.00000 0.00000 1.95041 A50 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A51 2.23310 -0.00000 0.00000 -0.00000 -0.00000 2.23309 A52 2.00542 -0.00000 0.00000 -0.00000 -0.00000 2.00542 A53 2.09409 0.00000 -0.00000 0.00000 0.00000 2.09409 A54 2.18365 0.00000 0.00000 0.00000 0.00000 2.18365 A55 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07538 0.00000 -0.00000 0.00000 0.00000 2.07538 A58 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A59 2.10120 0.00000 -0.00000 0.00000 0.00000 2.10120 A60 2.07336 0.00000 0.00000 0.00000 0.00000 2.07336 A61 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A62 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A63 2.08904 0.00000 -0.00000 0.00000 0.00000 2.08904 A64 2.09029 0.00000 -0.00000 0.00000 0.00000 2.09029 A65 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A66 2.09811 -0.00000 -0.00000 -0.00000 -0.00000 2.09811 A67 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A68 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A69 2.10215 0.00000 -0.00000 0.00000 0.00000 2.10215 A70 2.10761 0.00000 -0.00000 0.00000 0.00000 2.10761 A71 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 A72 2.10254 -0.00000 0.00000 -0.00000 -0.00000 2.10254 A73 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 A74 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 -0.01361 -0.00000 0.00000 -0.00001 -0.00001 -0.01362 D2 3.07302 0.00000 -0.00000 -0.00000 -0.00000 3.07301 D3 0.00463 0.00000 -0.00000 0.00001 0.00001 0.00464 D4 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.98203 -0.00000 -0.00000 -0.00000 -0.00000 -2.98203 D6 -0.94129 -0.00000 -0.00000 0.00000 0.00000 -0.94129 D7 1.19912 0.00000 -0.00000 0.00000 0.00000 1.19912 D8 0.00410 -0.00000 -0.00000 -0.00001 -0.00001 0.00409 D9 3.13584 -0.00000 -0.00000 -0.00001 -0.00001 3.13583 D10 -0.01337 0.00000 0.00000 0.00002 0.00002 -0.01335 D11 3.13161 -0.00000 0.00000 -0.00000 -0.00000 3.13161 D12 -0.01452 0.00000 0.00000 0.00002 0.00002 -0.01450 D13 -3.02584 0.00000 0.00000 0.00001 0.00001 -3.02584 D14 0.00647 -0.00000 -0.00000 -0.00001 -0.00001 0.00647 D15 -3.12546 -0.00000 -0.00000 -0.00001 -0.00001 -3.12547 D16 0.01858 -0.00000 -0.00000 -0.00003 -0.00003 0.01855 D17 -3.12621 -0.00000 -0.00000 -0.00000 -0.00000 -3.12621 D18 3.01468 -0.00000 -0.00000 -0.00001 -0.00001 3.01466 D19 -0.13012 0.00000 -0.00000 0.00001 0.00001 -0.13011 D20 1.71474 0.00000 -0.00000 0.00001 0.00001 1.71476 D21 -0.40111 -0.00000 -0.00000 0.00001 0.00001 -0.40110 D22 -2.48199 0.00000 -0.00000 0.00001 0.00001 -2.48198 D23 -1.26800 -0.00000 0.00000 -0.00000 -0.00000 -1.26800 D24 2.89933 -0.00000 -0.00000 -0.00000 -0.00000 2.89933 D25 0.81845 0.00000 -0.00000 -0.00000 -0.00000 0.81845 D26 0.01902 0.00000 -0.00000 0.00001 0.00001 0.01902 D27 -3.06952 -0.00000 -0.00000 0.00000 0.00000 -3.06952 D28 -0.01583 0.00000 0.00000 -0.00000 -0.00000 -0.01583 D29 3.13251 0.00000 0.00000 -0.00000 -0.00000 3.13251 D30 1.18944 0.00000 0.00000 0.00001 0.00001 1.18944 D31 -0.87924 0.00000 0.00000 0.00001 0.00001 -0.87923 D32 -2.98208 -0.00000 0.00000 -0.00000 -0.00000 -2.98209 D33 -3.00416 0.00000 0.00000 0.00000 0.00000 -3.00416 D34 1.21034 0.00000 0.00000 0.00000 0.00000 1.21035 D35 -0.89250 -0.00000 0.00000 -0.00001 -0.00000 -0.89250 D36 -0.91449 0.00000 0.00000 0.00000 0.00000 -0.91448 D37 -2.98316 0.00000 0.00000 0.00000 0.00000 -2.98316 D38 1.19718 -0.00000 0.00000 -0.00001 -0.00000 1.19717 D39 -0.09203 -0.00000 0.00000 -0.00001 -0.00001 -0.09204 D40 -3.10637 -0.00000 0.00000 -0.00001 -0.00001 -3.10638 D41 1.90021 0.00000 0.00000 -0.00001 -0.00001 1.90020 D42 -1.11413 -0.00000 0.00000 -0.00001 -0.00001 -1.11414 D43 -2.25973 0.00000 -0.00000 -0.00000 -0.00000 -2.25973 D44 1.00911 0.00000 -0.00000 -0.00000 -0.00000 1.00911 D45 0.21345 0.00000 -0.00000 0.00002 0.00002 0.21347 D46 -2.94833 -0.00000 -0.00000 0.00001 0.00001 -2.94832 D47 -1.81604 0.00000 -0.00000 0.00003 0.00003 -1.81601 D48 1.30537 0.00000 -0.00000 0.00002 0.00002 1.30539 D49 2.37067 -0.00000 -0.00000 0.00002 0.00002 2.37069 D50 -0.79111 -0.00000 -0.00000 0.00001 0.00001 -0.79110 D51 -3.03489 -0.00000 0.00000 -0.00000 -0.00000 -3.03489 D52 0.03828 0.00000 -0.00000 0.00000 0.00000 0.03829 D53 -0.01752 0.00000 0.00000 -0.00000 -0.00000 -0.01752 D54 3.05566 0.00000 -0.00000 0.00001 0.00001 3.05566 D55 -0.00902 0.00000 -0.00000 0.00000 0.00000 -0.00901 D56 3.06741 0.00000 -0.00000 0.00001 0.00000 3.06742 D57 -3.02470 0.00000 -0.00000 -0.00000 -0.00000 -3.02470 D58 0.05173 -0.00000 -0.00000 0.00000 0.00000 0.05173 D59 -3.13605 -0.00000 0.00000 -0.00000 -0.00000 -3.13605 D60 -0.04167 -0.00000 0.00000 -0.00000 -0.00000 -0.04167 D61 0.07208 -0.00000 0.00000 -0.00001 -0.00001 0.07208 D62 -3.11672 -0.00000 0.00000 -0.00001 -0.00001 -3.11673 D63 -3.12399 -0.00000 -0.00000 0.00000 0.00000 -3.12399 D64 0.06577 0.00000 -0.00000 0.00000 0.00000 0.06577 D65 0.06528 0.00000 -0.00000 0.00000 0.00000 0.06528 D66 -3.02815 0.00000 -0.00000 0.00000 0.00000 -3.02815 D67 -0.03050 0.00000 0.00000 -0.00000 -0.00000 -0.03050 D68 3.06061 -0.00000 0.00000 -0.00000 -0.00000 3.06061 D69 3.04713 -0.00000 -0.00000 0.00000 0.00000 3.04713 D70 -0.02756 -0.00000 0.00000 -0.00000 -0.00000 -0.02756 D71 0.03835 -0.00000 0.00000 -0.00002 -0.00002 0.03833 D72 3.12000 -0.00000 0.00000 -0.00001 -0.00001 3.11999 D73 -3.08344 -0.00000 0.00000 -0.00001 -0.00001 -3.08345 D74 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D75 0.00518 -0.00000 -0.00000 -0.00001 -0.00001 0.00518 D76 3.13964 -0.00000 0.00000 -0.00001 -0.00001 3.13963 D77 -3.12626 -0.00000 -0.00000 0.00001 0.00001 -3.12626 D78 0.00819 0.00000 -0.00000 0.00001 0.00001 0.00820 D79 -3.10488 0.00000 -0.00000 0.00004 0.00003 -3.10484 D80 0.03488 0.00000 -0.00000 0.00003 0.00003 0.03492 D81 0.04419 -0.00000 -0.00000 0.00003 0.00003 0.04422 D82 -3.09924 -0.00000 -0.00000 0.00003 0.00003 -3.09920 D83 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D84 0.00385 -0.00000 -0.00000 0.00000 0.00000 0.00386 D85 0.00153 0.00000 -0.00000 0.00000 0.00000 0.00153 D86 -3.13592 0.00000 -0.00000 0.00000 0.00000 -3.13591 D87 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D88 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D89 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D90 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D91 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D93 3.13685 0.00000 0.00000 -0.00000 -0.00000 3.13685 D94 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D95 -0.00034 -0.00000 -0.00000 0.00000 0.00000 -0.00034 D96 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D99 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D102 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D103 0.00044 -0.00000 -0.00000 0.00000 0.00000 0.00045 D104 -3.14113 -0.00000 -0.00000 0.00000 0.00000 -3.14113 D105 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D106 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.331911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201929 5.351363 7.781595 2 9 0 0.040772 7.360708 1.083908 3 9 0 2.842397 10.170580 4.825786 4 8 0 2.578177 5.935186 5.057306 5 1 0 1.626893 5.763920 5.063650 6 7 0 4.922024 6.181456 1.627536 7 7 0 4.781679 8.222242 2.627064 8 7 0 4.642849 7.223059 3.541730 9 7 0 1.785187 7.729980 8.792456 10 7 0 0.048982 9.112025 16.070439 11 6 0 4.949767 7.536618 1.506126 12 6 0 4.716206 6.023505 2.922192 13 6 0 4.292377 7.527632 4.906440 14 6 0 2.776125 7.336396 5.162307 15 6 0 1.980116 8.100404 4.055605 16 6 0 1.297665 7.382747 3.071688 17 6 0 0.700663 8.067141 2.021124 18 6 0 0.721762 9.462733 1.946290 19 6 0 1.426763 10.134297 2.915104 20 6 0 2.058721 9.488055 3.939698 21 6 0 2.388067 7.853546 6.488918 22 6 0 2.105113 7.132965 7.633743 23 6 0 1.822565 5.506069 9.427871 24 6 0 1.637166 6.843055 9.793509 25 6 0 1.297851 7.309335 11.141064 26 6 0 1.178322 6.418908 12.218175 27 6 0 0.857393 6.876882 13.484738 28 6 0 0.648762 8.247884 13.699634 29 6 0 0.767259 9.147076 12.628392 30 6 0 1.088418 8.678306 11.366231 31 6 0 0.319154 8.723453 15.002013 32 1 0 5.107569 8.039502 0.562164 33 1 0 4.617088 5.089717 3.456436 34 1 0 1.274040 6.299817 3.071738 35 1 0 0.151250 9.959787 1.164294 36 1 0 2.329319 8.930892 6.601739 37 1 0 1.742090 4.628021 10.054143 38 1 0 1.340442 5.355455 12.072178 39 1 0 0.767304 6.183289 14.313718 40 1 0 0.606093 10.206546 12.796699 41 1 0 1.182726 9.365031 10.532106 42 1 0 4.581132 8.559258 5.100667 43 1 0 4.834823 6.861157 5.582789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318954 0.000000 3 F 5.689627 5.454002 0.000000 4 O 2.811434 4.925285 4.249938 0.000000 5 H 2.808575 4.572074 4.577410 0.966599 0.000000 6 N 6.779411 5.051018 5.519670 4.161441 4.779028 7 N 6.439429 5.059622 3.520115 3.999015 4.683265 8 N 5.238110 5.219095 3.684876 2.866785 3.679853 9 N 2.617887 7.912083 4.775845 4.219178 4.218346 10 N 9.353218 15.088515 11.634686 11.737897 11.612451 11 C 7.190791 4.930258 4.732749 4.560691 5.180727 12 C 5.512456 5.198758 4.932855 3.022860 3.767902 13 C 4.168049 5.719770 3.015647 2.344595 3.200031 14 C 3.336274 4.910814 2.854862 1.419013 1.950167 15 C 4.635669 3.624803 2.371146 2.459523 2.569062 16 C 5.208400 2.351922 3.638003 2.770889 2.587837 17 C 6.543109 1.346432 4.108237 4.157968 3.926791 18 C 7.290065 2.371911 3.645495 5.056510 4.921221 19 C 6.867320 3.600979 2.378244 4.852558 4.874064 20 C 5.647380 4.093075 1.365702 3.760553 3.913940 21 C 2.822513 5.913275 2.888091 2.401199 2.641460 22 C 1.790346 6.871224 4.201823 2.880363 2.950993 23 C 1.696489 8.731334 6.631508 4.456111 4.376208 24 C 2.567469 8.869814 6.099449 4.913384 4.851413 25 C 3.992122 10.135545 7.103174 6.367073 6.279453 26 C 4.676608 11.231781 8.455270 7.312429 7.198434 27 C 6.054818 12.437104 9.474499 8.652716 8.529100 28 C 6.769441 12.661488 9.340983 9.152105 9.039194 29 C 6.321167 11.704444 8.138453 8.421223 8.331269 30 C 5.015782 10.419203 6.934028 7.038936 6.964634 31 C 8.188422 13.987431 10.583786 10.572360 10.451797 32 H 8.233409 5.138620 5.277402 5.570662 6.128357 33 H 4.960691 5.632847 5.553360 2.726676 3.461063 34 H 4.893189 2.568639 4.529817 2.403375 2.092703 35 H 8.320549 2.602668 4.548982 6.102699 5.915049 36 H 3.771116 6.176519 2.225777 3.379565 3.590102 37 H 2.428817 9.530330 7.698464 5.232218 5.119430 38 H 4.376218 11.245100 8.829015 7.146783 7.026263 39 H 6.739353 13.301956 10.498826 9.435145 9.299383 40 H 7.160360 12.066808 8.278756 9.057142 8.976581 41 H 4.971279 9.725730 5.997125 6.609429 6.562720 42 H 4.810257 6.179462 2.386445 3.301434 4.067286 43 H 3.747847 6.593361 3.936381 2.495196 3.429905 6 7 8 9 10 6 N 0.000000 7 N 2.276743 0.000000 8 N 2.197047 1.361710 0.000000 9 N 7.973315 6.872652 5.999444 0.000000 10 N 15.521991 14.279861 13.477401 7.608777 0.000000 11 C 1.360872 1.324703 2.082355 7.946230 15.447291 12 C 1.320395 2.219421 1.352086 6.779597 14.289798 13 C 3.599980 2.432582 1.441537 4.629046 12.047886 14 C 4.293411 3.351779 2.474626 3.783497 11.383211 15 C 4.269977 3.147114 2.850254 4.755310 12.211015 16 C 4.082236 3.611204 3.381818 5.751994 13.172590 17 C 4.640108 4.128669 4.308775 6.865916 14.103181 18 C 5.339530 4.299441 4.789206 7.141659 14.144511 19 C 5.431356 3.872258 4.383056 6.360226 13.266731 20 C 4.947544 3.277162 3.459235 5.168646 12.301842 21 C 5.731479 4.558424 3.763970 2.384328 9.942868 22 C 6.701857 5.780775 4.815890 1.342161 8.906300 23 C 8.420690 7.898412 6.748978 2.313207 7.763519 24 C 8.826728 7.946575 6.947178 1.345606 6.860787 25 C 10.242751 9.244384 8.303392 2.435240 5.395193 26 C 11.235360 10.403153 9.377116 3.717895 4.834069 27 C 12.553808 11.623213 10.644854 4.858610 3.512156 28 C 12.971755 11.818775 10.962938 5.063603 2.593683 29 C 12.127481 10.816535 10.064267 4.214112 3.516367 30 C 10.759785 9.498484 8.716337 2.830040 4.837159 31 C 14.370970 13.164524 12.340324 6.457154 1.168553 32 H 2.149832 2.098431 3.124157 8.880976 16.347666 33 H 2.151687 3.244635 2.135201 6.592705 14.005699 34 H 3.925241 4.024548 3.524506 5.918890 13.355729 35 H 6.103332 5.157483 5.772032 8.113609 14.930583 36 H 6.246937 4.723801 4.199140 2.556856 9.741099 37 H 9.139631 8.793124 7.586841 3.349009 7.692120 38 H 11.072514 10.453265 9.336080 4.073419 5.636113 39 H 13.349192 12.523993 11.495072 5.823458 3.489921 40 H 12.632451 11.171143 10.528582 4.853617 3.496530 41 H 10.169015 8.760600 8.088625 2.462261 5.658844 42 H 4.222889 2.504498 2.054148 4.704712 11.881996 43 H 4.014178 3.254487 2.081766 4.511884 11.745700 11 12 13 14 15 11 C 0.000000 12 C 2.085498 0.000000 13 C 3.463291 2.525721 0.000000 14 C 4.258224 3.241252 1.549535 0.000000 15 C 3.954305 3.617226 2.529534 1.562731 0.000000 16 C 3.976495 3.681890 3.515054 2.560992 1.396017 17 C 4.312953 4.594883 4.638591 3.835175 2.403585 18 C 4.666872 5.360621 5.025575 4.368579 2.808666 19 C 4.598338 5.264893 4.355672 3.833921 2.396594 20 C 4.253061 4.483375 3.125232 2.576641 1.394700 21 C 5.611681 4.635819 2.497369 1.475780 2.479591 22 C 6.767769 5.499766 3.518248 2.568976 3.708725 23 C 8.755373 7.138961 5.534439 4.738608 5.967967 24 C 8.951820 7.574111 5.603770 4.794647 5.884054 25 C 10.306317 8.993796 6.919925 6.158860 7.162053 26 C 11.411444 9.954309 8.024217 7.292463 8.372446 27 C 12.675564 11.277680 9.263357 8.553101 9.574240 28 C 12.949370 11.732230 9.545415 8.845475 9.736608 29 C 11.991320 10.934404 8.641620 7.940814 8.721193 30 C 10.650593 9.566118 7.301938 6.567933 7.387445 31 C 14.317476 13.135671 10.914993 10.236231 11.089221 32 H 1.081137 3.128440 4.449639 5.204931 4.689222 33 H 3.146698 1.080371 2.855061 3.368487 4.046834 34 H 4.182319 3.456476 3.739522 2.775111 2.169944 35 H 5.386499 6.278801 6.088348 5.454930 3.893808 36 H 5.897120 5.262053 2.949030 2.194087 2.700824 37 H 9.582157 7.852228 6.435103 5.686351 6.935169 38 H 11.376562 9.775701 8.048607 7.330186 8.497610 39 H 13.541008 12.057621 10.135594 9.439986 10.505956 40 H 12.388424 11.484631 9.111611 8.439830 9.095630 41 H 9.949975 9.031172 6.685363 5.957266 6.646817 42 H 3.755318 3.345750 1.088741 2.181110 2.840420 43 H 4.133841 2.791865 1.093565 2.154273 3.466609 16 17 18 19 20 16 C 0.000000 17 C 1.388701 0.000000 18 C 2.434035 1.397757 0.000000 19 C 2.759024 2.366338 1.373544 0.000000 20 C 2.401035 2.746679 2.400370 1.366307 0.000000 21 C 3.617745 4.780600 5.099168 4.347192 3.046081 22 C 4.639689 5.860603 6.299889 5.633269 4.381161 23 C 6.648195 7.916921 8.534694 7.999580 6.784690 24 C 6.751993 7.923724 8.323432 7.628172 6.437456 25 C 8.069709 9.170835 9.461124 8.698474 7.562103 26 C 9.197904 10.340439 10.723103 10.020627 8.872876 27 C 10.434622 11.526306 11.825430 11.074841 9.968410 28 C 10.682825 11.680024 11.816187 10.975879 9.938931 29 C 9.732665 10.662309 10.686861 9.785577 8.790764 30 C 8.397719 9.373094 9.459653 8.582304 7.533297 31 C 12.045232 13.003068 13.082833 12.219274 11.224327 32 H 4.609166 4.642213 4.814218 4.844876 4.775094 33 H 4.052726 5.124798 6.047923 5.993247 5.111180 34 H 1.083188 2.134475 3.402306 3.840716 3.396166 35 H 3.404931 2.148982 1.088148 2.173182 3.400566 36 H 3.990278 4.937674 4.953817 3.981717 2.733151 37 H 7.519355 8.800086 9.494882 9.021330 7.817072 38 H 9.226081 10.430065 10.944684 10.329414 9.150494 39 H 11.318269 12.436286 12.794924 12.081960 10.964010 40 H 10.150268 10.986310 10.876489 9.915878 9.004044 41 H 7.720135 8.622860 8.598736 7.659638 6.651492 42 H 4.035107 4.978334 5.065679 4.148191 2.927981 43 H 4.369115 5.588482 6.075327 5.426313 4.160178 21 22 23 24 25 21 C 0.000000 22 C 1.382001 0.000000 23 C 3.803667 2.438343 0.000000 24 C 3.536279 2.228814 1.398426 0.000000 25 C 4.809075 3.603342 2.542070 1.465761 0.000000 26 C 6.028769 4.731366 3.005681 2.503885 1.402610 27 C 7.227609 5.988031 4.389631 3.772845 2.423598 28 C 7.427995 6.337115 5.209925 4.267118 2.801512 29 C 6.480230 5.549145 4.961243 3.755238 2.423008 30 C 5.114440 4.165718 3.789366 2.478452 1.403084 31 C 8.803972 7.746657 6.609301 5.692237 4.226642 32 H 6.523548 7.735877 9.788273 9.934431 11.267662 33 H 4.669393 5.285336 6.606114 7.218907 8.660112 34 H 3.915642 4.711339 6.428945 6.753457 8.132264 35 H 6.147457 7.325455 9.534967 9.294371 10.386315 36 H 1.084830 2.085148 4.469142 3.876279 4.929385 37 H 4.850993 3.502123 1.081509 2.232781 2.927146 38 H 6.205705 4.841897 2.692117 2.737395 2.164817 39 H 8.163585 6.878494 5.044175 4.650187 3.408107 40 H 6.964204 6.192743 5.909593 4.625509 3.407857 41 H 4.481607 3.772721 4.064519 2.666909 2.147084 42 H 2.689759 3.818568 5.971293 5.799574 6.987749 43 H 2.791509 3.425144 5.068985 5.287296 6.603442 26 27 28 29 30 26 C 0.000000 27 C 1.384528 0.000000 28 C 2.412531 1.403336 0.000000 29 C 2.789292 2.428010 1.403620 0.000000 30 C 2.416355 2.790444 2.413158 1.384174 0.000000 31 C 3.714680 2.449826 1.425131 2.452413 3.716546 32 H 12.406768 13.653153 13.875067 12.870853 11.545107 33 H 9.505784 10.857997 11.429992 10.742817 9.375198 34 H 9.147713 10.437297 10.823036 9.984656 8.630775 35 H 11.652510 12.719917 12.661472 11.509366 10.324727 36 H 6.259329 7.332203 7.326041 6.229551 4.929910 37 H 2.864986 4.196313 5.252463 5.291399 4.307397 38 H 1.085601 2.131525 3.390158 3.874829 3.406350 39 H 2.148430 1.084617 2.157244 3.409451 3.875036 40 H 3.874059 3.409283 2.157190 1.084794 2.148114 41 H 3.394479 3.874889 3.400936 2.148146 1.084550 42 H 8.174297 9.326804 9.460587 8.459184 7.174295 43 H 7.589066 8.846524 9.237385 8.450504 7.126414 31 32 33 34 35 31 C 0.000000 32 H 15.228458 0.000000 33 H 12.844322 4.161564 0.000000 34 H 12.211359 4.901062 3.576074 0.000000 35 H 13.893854 5.349313 6.993941 4.277193 0.000000 36 H 8.639930 6.707438 5.466392 4.527370 5.947136 37 H 6.578656 10.633077 7.211693 7.194995 10.487513 38 H 4.579341 12.404668 9.221607 9.050092 11.899412 39 H 2.669648 14.539211 11.571400 11.253998 13.694846 40 H 2.673071 13.215264 11.380269 10.501598 11.643909 41 H 4.597548 10.796349 8.951997 8.066038 9.443177 42 H 10.780912 4.598401 3.839597 4.489821 6.089366 43 H 10.610428 5.164258 2.776109 4.393138 7.145661 36 37 38 39 40 36 H 0.000000 37 H 5.547849 0.000000 38 H 6.609639 2.182418 0.000000 39 H 8.334496 4.638215 2.457294 0.000000 40 H 6.555480 6.319180 4.959564 4.302782 0.000000 41 H 4.117151 4.793808 4.298069 4.959500 2.483754 42 H 2.731665 6.931934 8.328769 10.250405 8.817221 43 H 3.405821 5.877491 7.522633 9.655741 9.006346 41 42 43 41 H 0.000000 42 H 6.457473 0.000000 43 H 6.641004 1.783353 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): 0.3458574 0.0570047 0.0542748 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 2809.9210141451 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.000044 0.000024 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1728 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2537 348. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60468752 A.U. after 6 cycles NFock= 6 Conv=0.29D-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 0.000001452 0.000000738 0.000001283 2 9 0.000001442 -0.000003786 -0.000000916 3 9 -0.000001581 -0.000000950 -0.000001672 4 8 0.000002427 0.000000007 0.000000399 5 1 0.000000780 -0.000001077 0.000000568 6 7 0.000003346 -0.000000304 0.000000953 7 7 -0.000000542 -0.000000289 0.000000314 8 7 0.000002965 0.000000296 0.000000489 9 7 -0.000000450 0.000000583 -0.000000078 10 7 -0.000003262 0.000002174 -0.000001256 11 6 0.000001594 -0.000000393 0.000001095 12 6 0.000000174 0.000000486 0.000001700 13 6 0.000000534 0.000000459 0.000000885 14 6 -0.000000107 -0.000000640 0.000000335 15 6 0.000000569 -0.000000929 -0.000000663 16 6 0.000001180 -0.000002047 -0.000000307 17 6 0.000001506 -0.000002007 0.000000200 18 6 0.000000353 -0.000003136 -0.000001013 19 6 -0.000000859 -0.000001994 -0.000001726 20 6 0.000000840 -0.000000915 0.000000803 21 6 0.000000312 -0.000000323 -0.000000205 22 6 -0.000000236 -0.000000102 0.000000028 23 6 0.000000244 0.000000688 0.000000042 24 6 -0.000000235 0.000000896 0.000000546 25 6 -0.000000977 0.000001411 -0.000000232 26 6 -0.000000864 0.000001615 0.000000249 27 6 -0.000001372 0.000002022 -0.000000252 28 6 -0.000002028 0.000001484 -0.000001094 29 6 -0.000002534 0.000001163 -0.000000653 30 6 -0.000001792 0.000000567 -0.000000825 31 6 -0.000003280 0.000002170 -0.000000587 32 1 0.000001614 -0.000000637 0.000000372 33 1 0.000002368 -0.000000133 0.000001829 34 1 0.000001758 -0.000002171 0.000000166 35 1 0.000000175 -0.000003178 -0.000001583 36 1 -0.000000725 0.000000186 -0.000000317 37 1 0.000000855 0.000000696 0.000001196 38 1 -0.000000071 0.000001198 0.000000543 39 1 -0.000001228 0.000001814 0.000000353 40 1 -0.000003198 0.000001537 -0.000001385 41 1 -0.000002035 0.000000987 -0.000001091 42 1 -0.000000010 0.000001016 0.000000364 43 1 0.000000901 0.000000818 0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003786 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001215 RMS 0.000000208 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 17 18 19 21 DE= 3.23D-11 DEPred=-6.33D-11 R=-5.10D-01 Trust test=-5.10D-01 RLast= 1.11D-04 DXMaxT set to 1.38D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00125 0.00376 0.00627 0.00917 0.01166 Eigenvalues --- 0.01216 0.01541 0.01552 0.01677 0.01798 Eigenvalues --- 0.01823 0.01832 0.01994 0.02041 0.02047 Eigenvalues --- 0.02099 0.02119 0.02127 0.02141 0.02169 Eigenvalues --- 0.02173 0.02193 0.02205 0.02212 0.02215 Eigenvalues --- 0.02263 0.02302 0.02317 0.02445 0.02463 Eigenvalues --- 0.02470 0.03227 0.03729 0.04549 0.05102 Eigenvalues --- 0.05529 0.06389 0.06643 0.06974 0.07472 Eigenvalues --- 0.08289 0.08368 0.09312 0.12756 0.14568 Eigenvalues --- 0.15554 0.15766 0.15925 0.15985 0.16000 Eigenvalues --- 0.16005 0.16008 0.16017 0.16035 0.16068 Eigenvalues --- 0.16470 0.17641 0.20437 0.21508 0.22058 Eigenvalues --- 0.22631 0.22943 0.23416 0.23591 0.23737 Eigenvalues --- 0.23953 0.24457 0.24606 0.24898 0.24956 Eigenvalues --- 0.24994 0.25007 0.25296 0.26050 0.26208 Eigenvalues --- 0.26280 0.28680 0.32410 0.33537 0.34116 Eigenvalues --- 0.34258 0.34681 0.34853 0.35032 0.35073 Eigenvalues --- 0.35141 0.35193 0.35306 0.35443 0.35600 Eigenvalues --- 0.35840 0.36218 0.36443 0.37812 0.38840 Eigenvalues --- 0.40142 0.41396 0.41524 0.41777 0.42292 Eigenvalues --- 0.43637 0.44245 0.44582 0.45112 0.45208 Eigenvalues --- 0.46106 0.46495 0.46668 0.47272 0.49097 Eigenvalues --- 0.49479 0.50903 0.51154 0.51607 0.52561 Eigenvalues --- 0.53166 0.54015 0.54521 0.55183 0.56129 Eigenvalues --- 0.58940 0.65718 1.22506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.77478234D-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= 1.24954922D-03 Quartic linear search produced a step of -0.69533. Iteration 1 RMS(Cart)= 0.00011338 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38326 -0.00000 -0.00000 -0.00000 -0.00000 3.38326 R2 3.20590 -0.00000 0.00000 -0.00000 -0.00000 3.20590 R3 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R4 2.58080 -0.00000 -0.00000 -0.00000 -0.00000 2.58080 R5 1.82661 0.00000 0.00000 0.00000 0.00000 1.82661 R6 2.68155 -0.00000 -0.00000 0.00000 -0.00000 2.68154 R7 2.57168 -0.00000 -0.00000 0.00000 -0.00000 2.57168 R8 2.49519 0.00000 -0.00000 0.00000 0.00000 2.49519 R9 2.57326 -0.00000 -0.00000 0.00000 -0.00000 2.57326 R10 2.50333 0.00000 0.00000 -0.00000 0.00000 2.50333 R11 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R12 2.72411 0.00000 -0.00000 0.00000 0.00000 2.72411 R13 2.53632 0.00000 0.00000 -0.00000 -0.00000 2.53632 R14 2.54283 0.00000 -0.00000 0.00000 0.00000 2.54283 R15 2.20824 -0.00000 -0.00000 -0.00000 -0.00000 2.20824 R16 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.92820 -0.00000 -0.00000 0.00000 0.00000 2.92820 R19 2.05742 0.00000 -0.00000 0.00000 0.00000 2.05742 R20 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R21 2.95313 -0.00000 0.00001 -0.00000 0.00001 2.95314 R22 2.78882 0.00000 -0.00000 -0.00000 -0.00000 2.78882 R23 2.63809 0.00000 -0.00000 0.00000 0.00000 2.63809 R24 2.63560 -0.00000 -0.00000 0.00000 -0.00000 2.63560 R25 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R26 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R27 2.64138 -0.00000 0.00000 -0.00000 -0.00000 2.64138 R28 2.59562 -0.00000 -0.00000 -0.00000 -0.00000 2.59562 R29 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R30 2.58195 0.00000 0.00000 0.00000 0.00000 2.58195 R31 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R32 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R33 2.64264 0.00000 -0.00000 0.00000 0.00000 2.64264 R34 2.04376 0.00000 -0.00000 0.00000 0.00000 2.04376 R35 2.76989 -0.00000 0.00000 -0.00000 0.00000 2.76989 R36 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R37 2.65145 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.61638 0.00000 -0.00000 0.00000 0.00000 2.61638 R39 2.05149 0.00000 -0.00000 0.00000 0.00000 2.05149 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.04963 0.00000 -0.00000 0.00000 0.00000 2.04963 R42 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R43 2.69311 0.00000 -0.00000 0.00000 0.00000 2.69311 R44 2.61571 0.00000 -0.00000 0.00000 0.00000 2.61571 R45 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R46 2.04950 0.00000 -0.00000 0.00000 0.00000 2.04950 A1 1.54809 0.00000 -0.00000 0.00000 0.00000 1.54809 A2 1.88784 -0.00000 0.00000 -0.00000 0.00000 1.88784 A3 1.78214 -0.00000 0.00000 -0.00000 -0.00000 1.78214 A4 1.77373 0.00000 -0.00000 0.00000 0.00000 1.77373 A5 1.91525 0.00000 0.00000 -0.00000 0.00000 1.91525 A6 2.10094 0.00000 -0.00000 0.00000 0.00000 2.10094 A7 2.25806 -0.00000 -0.00000 -0.00000 -0.00000 2.25806 A8 1.95551 0.00000 -0.00000 0.00000 0.00000 1.95551 A9 2.02341 -0.00000 0.00000 -0.00000 -0.00000 2.02341 A10 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A11 2.11366 0.00000 -0.00000 0.00000 0.00000 2.11367 A12 1.93008 -0.00000 -0.00000 0.00000 0.00000 1.93008 A13 2.21750 0.00000 -0.00000 0.00000 0.00000 2.21750 A14 2.13560 -0.00000 0.00000 -0.00000 -0.00000 2.13560 A15 1.94782 -0.00000 -0.00000 0.00000 0.00000 1.94782 A16 1.88032 0.00000 0.00000 -0.00000 0.00000 1.88032 A17 1.91363 0.00000 -0.00000 -0.00000 -0.00000 1.91362 A18 1.92517 0.00000 -0.00000 0.00000 0.00000 1.92517 A19 1.88393 0.00000 -0.00000 -0.00000 -0.00000 1.88393 A20 1.91303 -0.00000 0.00000 -0.00000 0.00000 1.91303 A21 1.81950 0.00000 0.00000 -0.00000 0.00000 1.81950 A22 1.93831 -0.00000 0.00000 -0.00000 -0.00000 1.93831 A23 1.95612 0.00000 0.00000 -0.00000 0.00000 1.95613 A24 1.89774 -0.00000 -0.00000 0.00000 -0.00000 1.89774 A25 1.94173 -0.00000 0.00000 -0.00000 0.00000 1.94173 A26 1.90852 0.00000 -0.00000 0.00000 -0.00000 1.90852 A27 2.09072 -0.00000 -0.00000 0.00000 -0.00000 2.09072 A28 2.11363 -0.00000 -0.00000 0.00000 0.00000 2.11363 A29 2.07197 0.00000 0.00000 -0.00000 0.00000 2.07197 A30 2.08288 -0.00000 -0.00000 0.00000 -0.00000 2.08288 A31 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A32 2.07530 -0.00000 0.00000 -0.00000 -0.00000 2.07530 A33 2.06998 -0.00000 0.00000 -0.00000 -0.00000 2.06998 A34 2.08747 -0.00000 -0.00000 0.00000 0.00000 2.08747 A35 2.12478 0.00000 -0.00000 0.00000 0.00000 2.12478 A36 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 A37 2.07904 0.00000 0.00000 0.00000 0.00000 2.07904 A38 2.15635 -0.00000 -0.00000 -0.00000 -0.00000 2.15635 A39 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A40 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A41 2.11248 0.00000 0.00000 -0.00000 0.00000 2.11248 A42 2.10232 -0.00000 -0.00000 -0.00000 -0.00000 2.10232 A43 2.23417 0.00000 0.00000 0.00000 0.00000 2.23417 A44 2.04399 -0.00000 -0.00000 0.00000 -0.00000 2.04399 A45 2.00487 -0.00000 0.00000 -0.00000 -0.00000 2.00487 A46 1.96518 -0.00000 0.00000 -0.00000 -0.00000 1.96518 A47 2.18486 0.00000 -0.00000 0.00000 0.00000 2.18486 A48 2.13180 -0.00000 -0.00000 0.00000 -0.00000 2.13180 A49 1.95041 -0.00000 -0.00000 0.00000 -0.00000 1.95041 A50 2.09964 0.00000 -0.00000 -0.00000 -0.00000 2.09964 A51 2.23309 0.00000 0.00000 0.00000 0.00000 2.23310 A52 2.00542 -0.00000 0.00000 -0.00000 -0.00000 2.00542 A53 2.09409 -0.00000 -0.00000 -0.00000 -0.00000 2.09409 A54 2.18365 0.00000 -0.00000 0.00000 0.00000 2.18366 A55 2.12208 -0.00000 0.00000 0.00000 0.00000 2.12208 A56 2.08573 0.00000 0.00000 -0.00000 -0.00000 2.08572 A57 2.07538 0.00000 -0.00000 -0.00000 -0.00000 2.07538 A58 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A59 2.10120 -0.00000 -0.00000 0.00000 0.00000 2.10120 A60 2.07336 0.00000 -0.00000 -0.00000 -0.00000 2.07336 A61 2.09175 0.00000 0.00000 -0.00000 0.00000 2.09175 A62 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A63 2.08904 -0.00000 -0.00000 0.00000 0.00000 2.08904 A64 2.09029 0.00000 -0.00000 0.00000 -0.00000 2.09029 A65 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A66 2.09811 -0.00000 0.00000 -0.00000 -0.00000 2.09811 A67 2.09273 -0.00000 0.00000 -0.00000 0.00000 2.09273 A68 2.08830 0.00000 -0.00000 0.00000 0.00000 2.08830 A69 2.10215 0.00000 -0.00000 0.00000 -0.00000 2.10215 A70 2.10761 -0.00000 -0.00000 0.00000 0.00000 2.10761 A71 2.07304 0.00000 -0.00000 0.00000 0.00000 2.07304 A72 2.10254 -0.00000 0.00000 -0.00000 -0.00000 2.10254 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14163 0.00000 0.00000 0.00000 0.00000 3.14164 D1 -0.01362 0.00000 0.00001 0.00000 0.00001 -0.01361 D2 3.07301 0.00000 0.00000 0.00001 0.00001 3.07302 D3 0.00464 -0.00000 -0.00001 0.00000 -0.00000 0.00463 D4 3.13695 -0.00000 0.00000 0.00002 0.00002 3.13697 D5 -2.98203 -0.00000 0.00000 0.00000 0.00000 -2.98203 D6 -0.94129 -0.00000 -0.00000 0.00000 0.00000 -0.94129 D7 1.19912 0.00000 -0.00000 0.00000 0.00000 1.19912 D8 0.00409 0.00000 0.00001 -0.00000 0.00000 0.00409 D9 3.13583 0.00000 0.00000 -0.00000 0.00000 3.13583 D10 -0.01335 -0.00000 -0.00001 0.00001 -0.00001 -0.01335 D11 3.13161 0.00000 0.00000 -0.00000 0.00000 3.13161 D12 -0.01450 -0.00000 -0.00001 0.00001 -0.00001 -0.01451 D13 -3.02584 -0.00000 -0.00001 0.00001 0.00000 -3.02583 D14 0.00647 0.00000 0.00001 -0.00000 0.00000 0.00647 D15 -3.12547 0.00000 0.00001 -0.00000 0.00000 -3.12547 D16 0.01855 0.00000 0.00002 -0.00001 0.00001 0.01856 D17 -3.12621 0.00000 0.00000 -0.00000 0.00000 -3.12621 D18 3.01466 0.00000 0.00001 -0.00001 -0.00000 3.01466 D19 -0.13011 -0.00000 -0.00001 -0.00000 -0.00001 -0.13012 D20 1.71476 -0.00000 -0.00001 -0.00001 -0.00002 1.71474 D21 -0.40110 -0.00000 -0.00001 -0.00001 -0.00002 -0.40112 D22 -2.48198 -0.00000 -0.00001 -0.00001 -0.00002 -2.48200 D23 -1.26800 0.00000 0.00000 -0.00000 -0.00000 -1.26800 D24 2.89933 0.00000 0.00000 -0.00001 -0.00000 2.89932 D25 0.81845 0.00000 0.00000 -0.00000 -0.00000 0.81845 D26 0.01902 -0.00000 -0.00000 -0.00000 -0.00001 0.01901 D27 -3.06952 -0.00000 -0.00000 -0.00001 -0.00001 -3.06953 D28 -0.01583 -0.00000 0.00000 0.00001 0.00001 -0.01582 D29 3.13251 0.00000 0.00000 -0.00000 0.00000 3.13251 D30 1.18944 -0.00000 -0.00000 0.00000 -0.00000 1.18944 D31 -0.87923 0.00000 -0.00000 0.00000 0.00000 -0.87923 D32 -2.98209 -0.00000 0.00000 0.00000 0.00000 -2.98208 D33 -3.00416 -0.00000 -0.00000 0.00001 0.00000 -3.00416 D34 1.21035 0.00000 -0.00000 0.00001 0.00000 1.21035 D35 -0.89250 -0.00000 0.00000 0.00000 0.00001 -0.89250 D36 -0.91448 -0.00000 -0.00000 0.00001 0.00000 -0.91448 D37 -2.98316 0.00000 -0.00000 0.00001 0.00000 -2.98316 D38 1.19717 0.00000 0.00000 0.00000 0.00001 1.19718 D39 -0.09204 0.00000 0.00000 0.00000 0.00001 -0.09203 D40 -3.10638 0.00000 0.00001 0.00000 0.00001 -3.10638 D41 1.90020 0.00000 0.00000 0.00000 0.00001 1.90021 D42 -1.11414 0.00000 0.00001 -0.00000 0.00001 -1.11413 D43 -2.25973 -0.00000 0.00000 0.00000 0.00000 -2.25973 D44 1.00911 -0.00000 0.00000 0.00000 0.00000 1.00911 D45 0.21347 0.00000 -0.00002 -0.00002 -0.00003 0.21344 D46 -2.94832 0.00000 -0.00001 -0.00001 -0.00002 -2.94834 D47 -1.81601 -0.00000 -0.00002 -0.00002 -0.00004 -1.81605 D48 1.30539 -0.00000 -0.00001 -0.00001 -0.00003 1.30536 D49 2.37069 0.00000 -0.00002 -0.00002 -0.00004 2.37066 D50 -0.79110 0.00000 -0.00001 -0.00001 -0.00002 -0.79112 D51 -3.03489 0.00000 0.00000 -0.00000 0.00000 -3.03489 D52 0.03829 0.00000 -0.00000 -0.00000 -0.00000 0.03828 D53 -0.01752 -0.00000 0.00000 0.00000 0.00000 -0.01752 D54 3.05566 -0.00000 -0.00000 0.00000 -0.00000 3.05566 D55 -0.00901 0.00000 -0.00000 0.00000 0.00000 -0.00901 D56 3.06742 -0.00000 -0.00000 0.00000 0.00000 3.06742 D57 -3.02470 0.00000 0.00000 -0.00000 0.00000 -3.02470 D58 0.05173 -0.00000 -0.00000 0.00000 0.00000 0.05173 D59 -3.13605 0.00000 0.00000 -0.00000 -0.00000 -3.13605 D60 -0.04167 0.00000 0.00000 -0.00000 -0.00000 -0.04167 D61 0.07208 -0.00000 0.00000 -0.00000 0.00000 0.07208 D62 -3.11673 0.00000 0.00000 -0.00000 0.00000 -3.11673 D63 -3.12399 -0.00000 -0.00000 0.00000 -0.00000 -3.12399 D64 0.06577 -0.00000 -0.00000 0.00000 0.00000 0.06577 D65 0.06528 -0.00000 -0.00000 0.00000 0.00000 0.06528 D66 -3.02815 -0.00000 -0.00000 0.00000 0.00000 -3.02815 D67 -0.03050 0.00000 0.00000 0.00000 0.00000 -0.03049 D68 3.06061 0.00000 0.00000 -0.00000 -0.00000 3.06061 D69 3.04713 -0.00000 -0.00000 -0.00000 -0.00000 3.04713 D70 -0.02756 0.00000 0.00000 -0.00000 -0.00000 -0.02756 D71 0.03833 0.00000 0.00001 0.00001 0.00002 0.03835 D72 3.11999 -0.00000 0.00001 0.00001 0.00002 3.12001 D73 -3.08345 0.00000 0.00001 0.00000 0.00001 -3.08344 D74 -0.00179 -0.00000 0.00000 0.00001 0.00001 -0.00178 D75 0.00518 0.00000 0.00000 -0.00000 -0.00000 0.00517 D76 3.13963 0.00000 0.00000 0.00000 0.00001 3.13964 D77 -3.12626 0.00000 -0.00000 -0.00002 -0.00003 -3.12628 D78 0.00820 -0.00000 -0.00001 -0.00001 -0.00002 0.00818 D79 -3.10484 -0.00000 -0.00002 -0.00014 -0.00016 -3.10500 D80 0.03492 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-0.00000 0.00000 0.00000 0.00000 -0.00084 D99 0.00045 0.00000 -0.00000 -0.00000 -0.00000 0.00045 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D102 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D103 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D104 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D105 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D106 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000698 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-3.185345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201989 5.351361 7.781608 2 9 0 0.040734 7.360623 1.083963 3 9 0 2.842363 10.170582 4.825773 4 8 0 2.578250 5.935182 5.057317 5 1 0 1.626969 5.763892 5.063673 6 7 0 4.922033 6.181505 1.627509 7 7 0 4.781635 8.222290 2.627030 8 7 0 4.642865 7.223107 3.541704 9 7 0 1.785216 7.729975 8.792460 10 7 0 0.048937 9.112041 16.070420 11 6 0 4.949726 7.536667 1.506092 12 6 0 4.716244 6.023554 2.922170 13 6 0 4.292406 7.527672 4.906420 14 6 0 2.776164 7.336396 5.162313 15 6 0 1.980115 8.100383 4.055621 16 6 0 1.297662 7.382703 3.071722 17 6 0 0.700626 8.067077 2.021164 18 6 0 0.721691 9.462669 1.946322 19 6 0 1.426693 10.134255 2.915119 20 6 0 2.058687 9.488034 3.939706 21 6 0 2.388113 7.853542 6.488926 22 6 0 2.105157 7.132960 7.633752 23 6 0 1.822598 5.506066 9.427877 24 6 0 1.637185 6.843050 9.793513 25 6 0 1.297853 7.309333 11.141062 26 6 0 1.178123 6.418888 12.218136 27 6 0 0.857182 6.876866 13.484694 28 6 0 0.648739 8.247891 13.699623 29 6 0 0.767434 9.147101 12.628419 30 6 0 1.088603 8.678327 11.366262 31 6 0 0.319118 8.723465 15.001997 32 1 0 5.107491 8.039551 0.562124 33 1 0 4.617171 5.089765 3.456422 34 1 0 1.274062 6.299772 3.071776 35 1 0 0.151152 9.959707 1.164334 36 1 0 2.329362 8.930888 6.601749 37 1 0 1.742140 4.628016 10.054152 38 1 0 1.340081 5.355413 12.072112 39 1 0 0.766934 6.183257 14.313644 40 1 0 0.606414 10.206589 12.796752 41 1 0 1.183062 9.365066 10.532166 42 1 0 4.581139 8.559306 5.100644 43 1 0 4.834880 6.861209 5.582759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318921 0.000000 3 F 5.689634 5.454002 0.000000 4 O 2.811438 4.925282 4.249938 0.000000 5 H 2.808559 4.572065 4.577412 0.966600 0.000000 6 N 6.779433 5.051024 5.519661 4.161439 4.779024 7 N 6.439448 5.059612 3.520097 3.999008 4.683254 8 N 5.238138 5.219101 3.684867 2.866787 3.679854 9 N 2.617886 7.912052 4.775849 4.219180 4.218339 10 N 9.353221 15.088453 11.634681 11.737900 11.612440 11 C 7.190809 4.930253 4.732734 4.560685 5.180717 12 C 5.512482 5.198765 4.932847 3.022860 3.767901 13 C 4.168078 5.719773 3.015643 2.344595 3.200032 14 C 3.336277 4.910815 2.854864 1.419012 1.950166 15 C 4.635659 3.624803 2.371145 2.459523 2.569061 16 C 5.208377 2.351923 3.638003 2.770886 2.587830 17 C 6.543082 1.346432 4.108236 4.157964 3.926784 18 C 7.290041 2.371912 3.645495 5.056507 4.921215 19 C 6.867305 3.600979 2.378244 4.852556 4.874061 20 C 5.647372 4.093077 1.365700 3.760552 3.913939 21 C 2.822512 5.913271 2.888096 2.401200 2.641462 22 C 1.790345 6.871201 4.201828 2.880366 2.950986 23 C 1.696488 8.731284 6.631516 4.456114 4.376189 24 C 2.567469 8.869768 6.099456 4.913388 4.851399 25 C 3.992123 10.135493 7.103178 6.367076 6.279440 26 C 4.676611 11.231666 8.455290 7.312431 7.198390 27 C 6.054821 12.436990 9.474515 8.652718 8.529061 28 C 6.769444 12.661429 9.340982 9.152108 9.039182 29 C 6.321168 11.704446 8.138435 8.421227 8.331284 30 C 5.015782 10.419215 6.934010 7.038940 6.964653 31 C 8.188425 13.987369 10.583782 10.572363 10.451786 32 H 8.233424 5.138608 5.277386 5.570655 6.128345 33 H 4.960723 5.632862 5.553356 2.726681 3.461070 34 H 4.893163 2.568638 4.529817 2.403373 2.092693 35 H 8.320523 2.602670 4.548980 6.102697 5.915044 36 H 3.771115 6.176529 2.225781 3.379566 3.590112 37 H 2.428815 9.530278 7.698472 5.232220 5.119410 38 H 4.376222 11.244935 8.829050 7.146786 7.026192 39 H 6.739356 13.301805 10.498850 9.435147 9.299328 40 H 7.160361 12.066853 8.278724 9.057147 8.976614 41 H 4.971278 9.725803 5.997087 6.609434 6.562768 42 H 4.810284 6.179470 2.386443 3.301434 4.067287 43 H 3.747892 6.593362 3.936381 2.495195 3.429905 6 7 8 9 10 6 N 0.000000 7 N 2.276743 0.000000 8 N 2.197047 1.361710 0.000000 9 N 7.973325 6.872658 5.999459 0.000000 10 N 15.522009 14.279874 13.477423 7.608775 0.000000 11 C 1.360872 1.324703 2.082355 7.946236 15.447303 12 C 1.320396 2.219420 1.352086 6.779610 14.289820 13 C 3.599980 2.432583 1.441538 4.629064 12.047910 14 C 4.293410 3.351774 2.474627 3.783497 11.383210 15 C 4.269977 3.147101 2.850255 4.755296 12.210991 16 C 4.082241 3.611194 3.381824 5.751970 13.172550 17 C 4.640110 4.128656 4.308779 6.865889 14.103128 18 C 5.339528 4.299424 4.789205 7.141633 14.144457 19 C 5.431351 3.872239 4.383052 6.360208 13.266690 20 C 4.947539 3.277144 3.459230 5.168635 12.301816 21 C 5.731478 4.558417 3.763970 2.384329 9.942866 22 C 6.701866 5.780782 4.815905 1.342160 8.906299 23 C 8.420716 7.898437 6.749013 2.313207 7.763524 24 C 8.826748 7.946593 6.947206 1.345606 6.860788 25 C 10.242771 9.244402 8.303420 2.435240 5.395194 26 C 11.235416 10.403214 9.377188 3.717898 4.834070 27 C 12.553859 11.623269 10.644920 4.858611 3.512157 28 C 12.971774 11.818790 10.962962 5.063602 2.593684 29 C 12.127468 10.816509 10.064248 4.214108 3.516367 30 C 10.759768 9.498454 8.716315 2.830034 4.837160 31 C 14.370989 13.164537 12.340347 6.457152 1.168553 32 H 2.149832 2.098432 3.124158 8.880979 16.347674 33 H 2.151688 3.244635 2.135201 6.592722 14.005727 34 H 3.925250 4.024543 3.524516 5.918867 13.355692 35 H 6.103331 5.157467 5.772031 8.113580 14.930518 36 H 6.246928 4.723785 4.199129 2.556855 9.741092 37 H 9.139658 8.793149 7.586875 3.349010 7.692132 38 H 11.072603 10.453365 9.336194 4.073426 5.636113 39 H 13.349265 12.524074 11.495165 5.823461 3.489922 40 H 12.632413 11.171085 10.528533 4.853611 3.496529 41 H 10.168967 8.760527 8.088558 2.462252 5.658844 42 H 4.222892 2.504505 2.054149 4.704730 11.882018 43 H 4.014175 3.254491 2.081765 4.511916 11.745744 11 12 13 14 15 11 C 0.000000 12 C 2.085498 0.000000 13 C 3.463291 2.525719 0.000000 14 C 4.258220 3.241251 1.549535 0.000000 15 C 3.954297 3.617227 2.529535 1.562734 0.000000 16 C 3.976490 3.681896 3.515057 2.560993 1.396017 17 C 4.312944 4.594887 4.638593 3.835175 2.403584 18 C 4.666859 5.360621 5.025575 4.368581 2.808665 19 C 4.598324 5.264889 4.355671 3.833923 2.396592 20 C 4.253049 4.483371 3.125230 2.576643 1.394699 21 C 5.611676 4.635817 2.497369 1.475779 2.479590 22 C 6.767774 5.499778 3.518265 2.568977 3.708714 23 C 8.755396 7.138992 5.534475 4.738611 5.967951 24 C 8.951837 7.574136 5.603801 4.794650 5.884037 25 C 10.306334 8.993821 6.919955 6.158861 7.162033 26 C 11.411499 9.954374 8.024297 7.292474 8.372411 27 C 12.675613 11.277740 9.263428 8.553109 9.574205 28 C 12.949384 11.732253 9.545441 8.845474 9.736586 29 C 11.991298 10.934391 8.641599 7.940805 8.721186 30 C 10.650569 9.566101 7.301912 6.567923 7.387441 31 C 14.317489 13.135694 10.915018 10.236230 11.089197 32 H 1.081138 3.128441 4.449640 5.204927 4.689211 33 H 3.146699 1.080371 2.855058 3.368490 4.046841 34 H 4.182318 3.456486 3.739527 2.775111 2.169945 35 H 5.386486 6.278802 6.088349 5.454932 3.893807 36 H 5.897108 5.262043 2.949016 2.194085 2.700830 37 H 9.582181 7.852260 6.435138 5.686353 6.935152 38 H 11.376651 9.775803 8.048731 7.330207 8.497566 39 H 13.541081 12.057704 10.135692 9.439999 10.505914 40 H 12.388376 11.484592 9.111557 8.439815 9.095633 41 H 9.949916 9.031119 6.685286 5.957247 6.646830 42 H 3.755323 3.345749 1.088741 2.181112 2.840424 43 H 4.133842 2.791859 1.093565 2.154273 3.466610 16 17 18 19 20 16 C 0.000000 17 C 1.388701 0.000000 18 C 2.434035 1.397757 0.000000 19 C 2.759023 2.366337 1.373544 0.000000 20 C 2.401036 2.746680 2.400371 1.366308 0.000000 21 C 3.617742 4.780597 5.099167 4.347192 3.046081 22 C 4.639670 5.860582 6.299871 5.633257 4.381153 23 C 6.648161 7.916881 8.534658 7.999556 6.784677 24 C 6.751961 7.923685 8.323397 7.628148 6.437442 25 C 8.069674 9.170790 9.461082 8.698444 7.562085 26 C 9.197832 10.340346 10.723017 10.020572 8.872849 27 C 10.434553 11.526215 11.825344 11.074785 9.968381 28 C 10.682787 11.679974 11.816137 10.975843 9.938908 29 C 9.732662 10.662306 10.686855 9.785566 8.790751 30 C 8.397723 9.373100 9.459656 8.582299 7.533287 31 C 12.045193 13.003016 13.082780 12.219234 11.224302 32 H 4.609157 4.642200 4.814200 4.844857 4.775079 33 H 4.052740 5.124810 6.047930 5.993249 5.111181 34 H 1.083188 2.134474 3.402305 3.840715 3.396167 35 H 3.404932 2.148983 1.088148 2.173182 3.400567 36 H 3.990285 4.937683 4.953827 3.981726 2.733157 37 H 7.519321 8.800044 9.494845 9.021306 7.817060 38 H 9.225981 10.429936 10.944568 10.329344 9.150463 39 H 11.318178 12.436167 12.794813 12.081889 10.963976 40 H 10.150289 10.986341 10.876513 9.915884 9.004037 41 H 7.720176 8.622916 8.598785 7.659662 6.651494 42 H 4.035114 4.978340 5.065684 4.148194 2.927982 43 H 4.369116 5.588482 6.075327 5.426313 4.160178 21 22 23 24 25 21 C 0.000000 22 C 1.382001 0.000000 23 C 3.803667 2.438342 0.000000 24 C 3.536280 2.228814 1.398426 0.000000 25 C 4.809075 3.603342 2.542072 1.465761 0.000000 26 C 6.028777 4.731370 3.005683 2.503886 1.402610 27 C 7.227615 5.988034 4.389634 3.772846 2.423599 28 C 7.427993 6.337114 5.209929 4.267118 2.801513 29 C 6.480221 5.549141 4.961248 3.755238 2.423008 30 C 5.114431 4.165714 3.789370 2.478452 1.403084 31 C 8.803970 7.746656 6.609306 5.692238 4.226643 32 H 6.523543 7.735880 9.788292 9.934445 11.267675 33 H 4.669394 5.285351 6.606150 7.218936 8.660141 34 H 3.915638 4.711320 6.428910 6.753425 8.132229 35 H 6.147455 7.325435 9.534926 9.294330 10.386266 36 H 1.084830 2.085148 4.469141 3.876279 4.929383 37 H 4.850993 3.502123 1.081510 2.232783 2.927153 38 H 6.205721 4.841906 2.692117 2.737398 2.164818 39 H 8.163595 6.878498 5.044178 4.650188 3.408108 40 H 6.964190 6.192737 5.909597 4.625509 3.407857 41 H 4.481589 3.772712 4.064523 2.666908 2.147084 42 H 2.689757 3.818584 5.971329 5.799605 6.987779 43 H 2.791511 3.425173 5.069043 5.287346 6.603492 26 27 28 29 30 26 C 0.000000 27 C 1.384528 0.000000 28 C 2.412531 1.403336 0.000000 29 C 2.789292 2.428010 1.403619 0.000000 30 C 2.416354 2.790443 2.413158 1.384175 0.000000 31 C 3.714681 2.449827 1.425131 2.452413 3.716546 32 H 12.406817 13.653198 13.875077 12.870829 11.545081 33 H 9.505852 10.858061 11.430020 10.742810 9.375187 34 H 9.147638 10.437226 10.823000 9.984657 8.630783 35 H 11.652408 12.719814 12.661413 11.509361 10.324732 36 H 6.259337 7.332207 7.326036 6.229536 4.929894 37 H 2.864989 4.196319 5.252473 5.291411 4.307407 38 H 1.085602 2.131525 3.390158 3.874829 3.406350 39 H 2.148431 1.084618 2.157244 3.409451 3.875036 40 H 3.874059 3.409283 2.157190 1.084794 2.148114 41 H 3.394479 3.874889 3.400936 2.148146 1.084550 42 H 8.174386 9.326884 9.460612 8.459151 7.174255 43 H 7.589186 8.846633 9.237431 8.450488 7.126388 31 32 33 34 35 31 C 0.000000 32 H 15.228467 0.000000 33 H 12.844350 4.161564 0.000000 34 H 12.211322 4.901058 3.576094 0.000000 35 H 13.893791 5.349294 6.993949 4.277194 0.000000 36 H 8.639924 6.707425 5.466386 4.527376 5.947146 37 H 6.578667 10.633098 7.211730 7.194959 10.487470 38 H 4.579341 12.404749 9.221713 9.049984 11.899273 39 H 2.669649 14.539277 11.571487 11.253903 13.694711 40 H 2.673070 13.215214 11.380238 10.501625 11.643941 41 H 4.597547 10.796290 8.951952 8.066085 9.443237 42 H 10.780935 4.598409 3.839593 4.489828 6.089372 43 H 10.610474 5.164261 2.776098 4.393139 7.145661 36 37 38 39 40 36 H 0.000000 37 H 5.547849 0.000000 38 H 6.609657 2.182411 0.000000 39 H 8.334506 4.638219 2.457293 0.000000 40 H 6.555458 6.319193 4.959564 4.302782 0.000000 41 H 4.117122 4.793819 4.298070 4.959501 2.483754 42 H 2.731646 6.931969 8.328910 10.250519 8.817146 43 H 3.405808 5.877546 7.522815 9.655887 9.006286 41 42 43 41 H 0.000000 42 H 6.457368 0.000000 43 H 6.640911 1.783353 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): 0.3458564 0.0570047 0.0542750 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 2809.9214603513 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= 0.000126 -0.000068 0.000035 Rot= 1.000000 0.000001 -0.000000 -0.000005 Ang= 0.00 deg. B after Tr= 0.000170 -0.000092 0.000048 Rot= 1.000000 0.000001 -0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3304 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2492 1731. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60468752 A.U. after 6 cycles NFock= 6 Conv=0.68D-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 0.000001156 0.000000372 0.000000810 2 9 0.000001663 -0.000003525 -0.000000587 3 9 -0.000001031 -0.000000550 -0.000001026 4 8 0.000001649 -0.000000622 0.000000626 5 1 0.000001384 -0.000001029 0.000000553 6 7 0.000002660 -0.000000409 0.000001286 7 7 0.000000428 -0.000000099 0.000000392 8 7 0.000001515 0.000000209 0.000000643 9 7 -0.000000404 0.000000647 -0.000000177 10 7 -0.000003389 0.000002220 -0.000001200 11 6 0.000001502 -0.000000275 0.000000976 12 6 0.000001446 0.000000043 0.000001410 13 6 0.000000788 0.000000354 0.000000825 14 6 0.000000373 0.000000341 -0.000000110 15 6 0.000000695 -0.000001380 -0.000000313 16 6 0.000001307 -0.000001961 -0.000000223 17 6 0.000001223 -0.000002405 -0.000000318 18 6 0.000000351 -0.000002581 -0.000000990 19 6 -0.000000525 -0.000002531 -0.000001312 20 6 -0.000000329 -0.000000944 -0.000000545 21 6 -0.000000063 -0.000000072 0.000000084 22 6 0.000000302 0.000000273 0.000000034 23 6 0.000000407 0.000000516 0.000000630 24 6 -0.000000344 0.000000884 0.000000232 25 6 -0.000001023 0.000001187 -0.000000146 26 6 -0.000000707 0.000001433 0.000000350 27 6 -0.000001379 0.000001706 -0.000000126 28 6 -0.000002209 0.000001684 -0.000000779 29 6 -0.000002499 0.000001327 -0.000000951 30 6 -0.000002010 0.000001075 -0.000000750 31 6 -0.000003010 0.000002010 -0.000000790 32 1 0.000001523 -0.000000706 0.000000641 33 1 0.000002405 0.000000097 0.000001618 34 1 0.000001796 -0.000001941 0.000000236 35 1 0.000000257 -0.000003397 -0.000001400 36 1 -0.000000906 -0.000000084 -0.000000464 37 1 0.000000797 0.000000820 0.000001128 38 1 -0.000000047 0.000001391 0.000000598 39 1 -0.000001216 0.000001944 0.000000180 40 1 -0.000003182 0.000001347 -0.000001423 41 1 -0.000002041 0.000000812 -0.000000963 42 1 -0.000000121 0.000000760 0.000000316 43 1 0.000000807 0.000001057 0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003525 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000097 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 17 18 19 22 DE= 2.18D-11 DEPred=-3.19D-11 R=-6.85D-01 Trust test=-6.85D-01 RLast= 3.45D-04 DXMaxT set to 6.92D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00119 0.00383 0.00620 0.00935 0.01161 Eigenvalues --- 0.01235 0.01538 0.01555 0.01666 0.01798 Eigenvalues --- 0.01820 0.01829 0.01993 0.02041 0.02047 Eigenvalues --- 0.02101 0.02119 0.02127 0.02146 0.02169 Eigenvalues --- 0.02173 0.02194 0.02205 0.02212 0.02218 Eigenvalues --- 0.02265 0.02297 0.02326 0.02446 0.02465 Eigenvalues --- 0.02473 0.03159 0.03668 0.04551 0.05108 Eigenvalues --- 0.05528 0.06346 0.06547 0.06973 0.07435 Eigenvalues --- 0.08290 0.08370 0.09317 0.12757 0.14696 Eigenvalues --- 0.15461 0.15735 0.15932 0.15984 0.15996 Eigenvalues --- 0.16004 0.16006 0.16010 0.16037 0.16081 Eigenvalues --- 0.16509 0.17603 0.20223 0.21386 0.22073 Eigenvalues --- 0.22649 0.22932 0.23428 0.23573 0.23737 Eigenvalues --- 0.23931 0.24372 0.24663 0.24824 0.24960 Eigenvalues --- 0.24990 0.25012 0.25238 0.26069 0.26178 Eigenvalues --- 0.26238 0.28800 0.32384 0.33512 0.34127 Eigenvalues --- 0.34273 0.34665 0.34858 0.35034 0.35067 Eigenvalues --- 0.35141 0.35186 0.35305 0.35458 0.35576 Eigenvalues --- 0.35788 0.36134 0.36374 0.37788 0.39152 Eigenvalues --- 0.40099 0.41401 0.41607 0.41755 0.42293 Eigenvalues --- 0.43571 0.43948 0.44552 0.44999 0.45232 Eigenvalues --- 0.46068 0.46402 0.46677 0.47173 0.49126 Eigenvalues --- 0.49837 0.50984 0.51113 0.51464 0.52581 Eigenvalues --- 0.53173 0.53829 0.54513 0.55065 0.56021 Eigenvalues --- 0.58905 0.65800 1.22507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.31858025D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17578 0.82422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38326 0.00000 0.00000 -0.00000 0.00000 3.38326 R2 3.20590 0.00000 0.00000 -0.00000 -0.00000 3.20590 R3 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R4 2.58080 -0.00000 0.00000 -0.00000 0.00000 2.58080 R5 1.82661 0.00000 -0.00000 0.00000 0.00000 1.82661 R6 2.68154 0.00000 0.00000 -0.00000 0.00000 2.68154 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.49519 0.00000 -0.00000 0.00000 -0.00000 2.49519 R9 2.57326 -0.00000 0.00000 -0.00000 0.00000 2.57326 R10 2.50333 -0.00000 -0.00000 -0.00000 -0.00000 2.50333 R11 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R12 2.72411 -0.00000 -0.00000 0.00000 -0.00000 2.72411 R13 2.53632 0.00000 0.00000 0.00000 0.00000 2.53632 R14 2.54283 0.00000 -0.00000 0.00000 -0.00000 2.54283 R15 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 R16 2.04305 -0.00000 -0.00000 0.00000 -0.00000 2.04305 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.92820 -0.00000 -0.00000 -0.00000 -0.00000 2.92820 R19 2.05742 0.00000 -0.00000 0.00000 0.00000 2.05742 R20 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R21 2.95314 -0.00000 -0.00000 0.00000 -0.00000 2.95314 R22 2.78882 0.00000 0.00000 -0.00000 0.00000 2.78882 R23 2.63809 -0.00000 -0.00000 0.00000 0.00000 2.63809 R24 2.63560 -0.00000 0.00000 -0.00000 0.00000 2.63560 R25 2.62426 -0.00000 0.00000 -0.00000 0.00000 2.62426 R26 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R27 2.64138 -0.00000 0.00000 -0.00000 -0.00000 2.64138 R28 2.59562 -0.00000 0.00000 -0.00000 0.00000 2.59562 R29 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 R30 2.58195 -0.00000 -0.00000 0.00000 -0.00000 2.58195 R31 2.61160 -0.00000 -0.00000 0.00000 -0.00000 2.61160 R32 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R33 2.64264 0.00000 -0.00000 0.00000 0.00000 2.64264 R34 2.04376 0.00000 -0.00000 0.00000 0.00000 2.04376 R35 2.76989 0.00000 -0.00000 -0.00000 -0.00000 2.76989 R36 2.65055 0.00000 -0.00000 0.00000 0.00000 2.65055 R37 2.65144 0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.61638 -0.00000 -0.00000 0.00000 0.00000 2.61638 R39 2.05149 0.00000 -0.00000 0.00000 0.00000 2.05149 R40 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R41 2.04963 0.00000 -0.00000 0.00000 -0.00000 2.04963 R42 2.65246 0.00000 0.00000 -0.00000 0.00000 2.65246 R43 2.69311 0.00000 -0.00000 0.00000 0.00000 2.69311 R44 2.61571 0.00000 -0.00000 0.00000 0.00000 2.61571 R45 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R46 2.04950 0.00000 -0.00000 0.00000 0.00000 2.04950 A1 1.54809 0.00000 -0.00000 0.00000 -0.00000 1.54809 A2 1.88784 -0.00000 -0.00000 -0.00000 -0.00000 1.88784 A3 1.78214 -0.00000 0.00000 -0.00000 0.00000 1.78214 A4 1.77373 -0.00000 -0.00000 0.00000 0.00000 1.77373 A5 1.91525 0.00000 -0.00000 0.00000 -0.00000 1.91525 A6 2.10094 0.00000 -0.00000 0.00000 -0.00000 2.10094 A7 2.25806 -0.00000 0.00000 -0.00000 0.00000 2.25806 A8 1.95551 0.00000 -0.00000 0.00000 -0.00000 1.95551 A9 2.02341 0.00000 0.00000 -0.00000 -0.00000 2.02341 A10 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A11 2.11367 0.00000 -0.00000 0.00000 0.00000 2.11367 A12 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A13 2.21750 0.00000 -0.00000 0.00000 0.00000 2.21750 A14 2.13560 0.00000 0.00000 -0.00000 -0.00000 2.13560 A15 1.94782 -0.00000 -0.00000 -0.00000 -0.00000 1.94781 A16 1.88032 0.00000 -0.00000 0.00000 -0.00000 1.88032 A17 1.91362 0.00000 0.00000 -0.00000 0.00000 1.91363 A18 1.92517 0.00000 -0.00000 0.00000 -0.00000 1.92517 A19 1.88393 0.00000 0.00000 0.00000 0.00000 1.88393 A20 1.91303 -0.00000 -0.00000 0.00000 0.00000 1.91303 A21 1.81950 0.00000 -0.00000 -0.00000 -0.00000 1.81950 A22 1.93831 -0.00000 0.00000 -0.00000 0.00000 1.93831 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0.00000 -0.00000 -3.10638 D41 1.90021 0.00000 -0.00001 -0.00000 -0.00001 1.90021 D42 -1.11413 0.00000 -0.00001 0.00000 -0.00000 -1.11414 D43 -2.25973 -0.00000 -0.00000 -0.00000 -0.00001 -2.25974 D44 1.00911 -0.00000 -0.00000 -0.00000 -0.00001 1.00910 D45 0.21344 0.00000 0.00003 0.00000 0.00003 0.21347 D46 -2.94834 0.00000 0.00002 0.00000 0.00002 -2.94832 D47 -1.81605 0.00000 0.00003 0.00000 0.00003 -1.81601 D48 1.30536 0.00000 0.00002 0.00000 0.00002 1.30539 D49 2.37066 0.00000 0.00003 0.00000 0.00003 2.37069 D50 -0.79112 0.00000 0.00002 0.00000 0.00002 -0.79110 D51 -3.03489 0.00000 -0.00000 -0.00000 -0.00000 -3.03489 D52 0.03828 0.00000 0.00000 0.00000 0.00000 0.03829 D53 -0.01752 -0.00000 -0.00000 -0.00000 -0.00000 -0.01752 D54 3.05566 0.00000 0.00000 0.00000 0.00000 3.05566 D55 -0.00901 0.00000 -0.00000 0.00000 0.00000 -0.00901 D56 3.06742 -0.00000 -0.00000 -0.00000 -0.00000 3.06742 D57 -3.02470 0.00000 -0.00000 0.00000 0.00000 -3.02469 D58 0.05173 -0.00000 -0.00000 -0.00000 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D95 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D96 -3.14085 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00001 3.13966 D98 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D99 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D102 -0.00055 0.00000 -0.00000 0.00000 -0.00000 -0.00055 D103 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00045 D104 -3.14113 0.00000 0.00000 -0.00000 0.00000 -3.14113 D105 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D106 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000579 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-7.277565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201947 5.351362 7.781600 2 9 0 0.040771 7.360697 1.083909 3 9 0 2.842388 10.170581 4.825784 4 8 0 2.578189 5.935187 5.057304 5 1 0 1.626905 5.763915 5.063652 6 7 0 4.922034 6.181459 1.627538 7 7 0 4.781655 8.222248 2.627054 8 7 0 4.642849 7.223069 3.541727 9 7 0 1.785196 7.729978 8.792459 10 7 0 0.048974 9.112028 16.070436 11 6 0 4.949757 7.536620 1.506120 12 6 0 4.716208 6.023513 2.922194 13 6 0 4.292378 7.527643 4.906438 14 6 0 2.776128 7.336397 5.162308 15 6 0 1.980114 8.100403 4.055606 16 6 0 1.297666 7.382742 3.071689 17 6 0 0.700660 8.067133 2.021126 18 6 0 0.721754 9.462725 1.946291 19 6 0 1.426751 10.134292 2.915104 20 6 0 2.058713 9.488053 3.939700 21 6 0 2.388072 7.853544 6.488919 22 6 0 2.105123 7.132962 7.633746 23 6 0 1.822572 5.506067 9.427873 24 6 0 1.637172 6.843052 9.793512 25 6 0 1.297854 7.309333 11.141065 26 6 0 1.178290 6.418904 12.218170 27 6 0 0.857357 6.876879 13.484732 28 6 0 0.648758 8.247884 13.699632 29 6 0 0.767290 9.147079 12.628397 30 6 0 1.088452 8.678308 11.366237 31 6 0 0.319146 8.723455 15.002010 32 1 0 5.107554 8.039500 0.562155 33 1 0 4.617101 5.089727 3.456445 34 1 0 1.274045 6.299811 3.071738 35 1 0 0.151240 9.959778 1.164294 36 1 0 2.329322 8.930890 6.601742 37 1 0 1.742099 4.628018 10.054146 38 1 0 1.340383 5.355447 12.072169 39 1 0 0.767241 6.183283 14.313707 40 1 0 0.606149 10.206553 12.796708 41 1 0 1.182786 9.365036 10.532117 42 1 0 4.581127 8.559272 5.100663 43 1 0 4.834830 6.861172 5.582786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318960 0.000000 3 F 5.689630 5.454002 0.000000 4 O 2.811441 4.925285 4.249937 0.000000 5 H 2.808579 4.572077 4.577410 0.966600 0.000000 6 N 6.779410 5.051025 5.519674 4.161436 4.779026 7 N 6.439428 5.059599 3.520109 3.999003 4.683253 8 N 5.238112 5.219092 3.684873 2.866781 3.679851 9 N 2.617886 7.912087 4.775847 4.219182 4.218348 10 N 9.353219 15.088513 11.634685 11.737902 11.612451 11 C 7.190790 4.930248 4.732750 4.560683 5.180720 12 C 5.512451 5.198756 4.932851 3.022849 3.767894 13 C 4.168052 5.719769 3.015642 2.344594 3.200031 14 C 3.336277 4.910815 2.854862 1.419012 1.950166 15 C 4.635674 3.624803 2.371145 2.459523 2.569064 16 C 5.208406 2.351923 3.638003 2.770888 2.587840 17 C 6.543114 1.346432 4.108236 4.157967 3.926794 18 C 7.290070 2.371911 3.645495 5.056509 4.921223 19 C 6.867323 3.600978 2.378243 4.852557 4.874065 20 C 5.647382 4.093077 1.365700 3.760552 3.913941 21 C 2.822513 5.913278 2.888094 2.401200 2.641460 22 C 1.790345 6.871228 4.201826 2.880367 2.950994 23 C 1.696488 8.731334 6.631511 4.456117 4.376208 24 C 2.567469 8.869816 6.099452 4.913390 4.851414 25 C 3.992122 10.135545 7.103175 6.367079 6.279454 26 C 4.676609 11.231772 8.455275 7.312435 7.198430 27 C 6.054819 12.437094 9.474503 8.652722 8.529096 28 C 6.769442 12.661486 9.340983 9.152110 9.039194 29 C 6.321167 11.704452 8.138450 8.421227 8.331273 30 C 5.015782 10.419213 6.934025 7.038940 6.964639 31 C 8.188423 13.987428 10.583785 10.572365 10.451798 32 H 8.233409 5.138607 5.277406 5.570654 6.128351 33 H 4.960684 5.632852 5.553356 2.726667 3.461057 34 H 4.893196 2.568639 4.529817 2.403376 2.092706 35 H 8.320555 2.602669 4.548980 6.102699 5.915052 36 H 3.771115 6.176525 2.225780 3.379566 3.590104 37 H 2.428817 9.530330 7.698468 5.232224 5.119430 38 H 4.376219 11.245083 8.829023 7.146790 7.026255 39 H 6.739354 13.301940 10.498832 9.435152 9.299377 40 H 7.160360 12.066823 8.278750 9.057146 8.976588 41 H 4.971278 9.725750 5.997118 6.609432 6.562730 42 H 4.810261 6.179460 2.386438 3.301433 4.067286 43 H 3.747850 6.593362 3.936377 2.495197 3.429906 6 7 8 9 10 6 N 0.000000 7 N 2.276743 0.000000 8 N 2.197047 1.361710 0.000000 9 N 7.973315 6.872650 5.999443 0.000000 10 N 15.521992 14.279864 13.477403 7.608777 0.000000 11 C 1.360872 1.324703 2.082355 7.946230 15.447294 12 C 1.320396 2.219420 1.352086 6.779591 14.289795 13 C 3.599980 2.432583 1.441537 4.629046 12.047888 14 C 4.293412 3.351773 2.474625 3.783497 11.383211 15 C 4.269982 3.147100 2.850253 4.755311 12.211013 16 C 4.082241 3.611184 3.381816 5.751996 13.172588 17 C 4.640115 4.128647 4.308773 6.865919 14.103178 18 C 5.339538 4.299420 4.789203 7.141662 14.144507 19 C 5.431364 3.872242 4.383053 6.360228 13.266727 20 C 4.947552 3.277150 3.459233 5.168647 12.301837 21 C 5.731479 4.558419 3.763968 2.384329 9.942868 22 C 6.701856 5.780773 4.815890 1.342161 8.906300 23 C 8.420691 7.898415 6.748983 2.313207 7.763520 24 C 8.826729 7.946576 6.947181 1.345606 6.860787 25 C 10.242752 9.244386 8.303395 2.435240 5.395193 26 C 11.235367 10.403163 9.377127 3.717895 4.834069 27 C 12.553814 11.623223 10.644865 4.858610 3.512156 28 C 12.971756 11.818777 10.962940 5.063603 2.593684 29 C 12.127477 10.816529 10.064261 4.214111 3.516367 30 C 10.759780 9.498477 8.716331 2.830039 4.837160 31 C 14.370971 13.164526 12.340327 6.457153 1.168553 32 H 2.149832 2.098432 3.124158 8.880978 16.347671 33 H 2.151688 3.244635 2.135201 6.592697 14.005693 34 H 3.925244 4.024529 3.524505 5.918894 13.355730 35 H 6.103340 5.157461 5.772028 8.113613 14.930580 36 H 6.246938 4.723797 4.199137 2.556854 9.741096 37 H 9.139632 8.793127 7.586847 3.349010 7.692124 38 H 11.072526 10.453282 9.336099 4.073421 5.636113 39 H 13.349202 12.524008 11.495088 5.823459 3.489921 40 H 12.632442 11.171132 10.528571 4.853616 3.496530 41 H 10.169005 8.760585 8.088610 2.462260 5.658844 42 H 4.222890 2.504503 2.054149 4.704712 11.881998 43 H 4.014175 3.254491 2.081766 4.511883 11.745704 11 12 13 14 15 11 C 0.000000 12 C 2.085499 0.000000 13 C 3.463292 2.525719 0.000000 14 C 4.258222 3.241247 1.549535 0.000000 15 C 3.954302 3.617223 2.529533 1.562732 0.000000 16 C 3.976487 3.681885 3.515054 2.560993 1.396017 17 C 4.312945 4.594881 4.638590 3.835175 2.403584 18 C 4.666866 5.360618 5.025572 4.368580 2.808666 19 C 4.598337 5.264890 4.355668 3.833921 2.396593 20 C 4.253062 4.483373 3.125228 2.576641 1.394699 21 C 5.611680 4.635812 2.497367 1.475780 2.479593 22 C 6.767768 5.499760 3.518248 2.568977 3.708727 23 C 8.755376 7.138959 5.534446 4.738610 5.967969 24 C 8.951822 7.574108 5.603773 4.794649 5.884055 25 C 10.306319 8.993793 6.919929 6.158861 7.162053 26 C 11.411453 9.954314 8.024231 7.292467 8.372444 27 C 12.675573 11.277684 9.263369 8.553104 9.574237 28 C 12.949372 11.732227 9.545417 8.845475 9.736607 29 C 11.991316 10.934395 8.641613 7.940812 8.721194 30 C 10.650589 9.566107 7.301930 6.567931 7.387447 31 C 14.317479 13.135669 10.914996 10.236232 11.089219 32 H 1.081138 3.128441 4.449641 5.204931 4.689220 33 H 3.146699 1.080372 2.855058 3.368482 4.046833 34 H 4.182309 3.456471 3.739523 2.775112 2.169945 35 H 5.386492 6.278799 6.088345 5.454931 3.893808 36 H 5.897121 5.262047 2.949025 2.194087 2.700827 37 H 9.582160 7.852227 6.435111 5.686354 6.935170 38 H 11.376577 9.775712 8.048629 7.330192 8.497607 39 H 13.541021 12.057630 10.135611 9.439990 10.505953 40 H 12.388416 11.484617 9.111598 8.439827 9.095632 41 H 9.949965 9.031155 6.685345 5.957262 6.646821 42 H 3.755322 3.345750 1.088741 2.181111 2.840418 43 H 4.133842 2.791862 1.093565 2.154274 3.466609 16 17 18 19 20 16 C 0.000000 17 C 1.388701 0.000000 18 C 2.434035 1.397756 0.000000 19 C 2.759023 2.366337 1.373544 0.000000 20 C 2.401036 2.746680 2.400371 1.366307 0.000000 21 C 3.617748 4.780602 5.099172 4.347195 3.046082 22 C 4.639692 5.860606 6.299893 5.633271 4.381162 23 C 6.648196 7.916922 8.534695 7.999581 6.784690 24 C 6.751995 7.923725 8.323434 7.628173 6.437456 25 C 8.069710 9.170834 9.461123 8.698473 7.562102 26 C 9.197899 10.340431 10.723095 10.020622 8.872874 27 C 10.434617 11.526297 11.825422 11.074835 9.968406 28 C 10.682824 11.680021 11.816184 10.975876 9.938927 29 C 9.732669 10.662314 10.686866 9.785578 8.790762 30 C 8.397725 9.373101 9.459660 8.582306 7.533296 31 C 12.045230 13.003064 13.082829 12.219269 11.224322 32 H 4.609158 4.642205 4.814213 4.844877 4.775097 33 H 4.052728 5.124802 6.047926 5.993247 5.111180 34 H 1.083188 2.134475 3.402305 3.840715 3.396167 35 H 3.404932 2.148983 1.088148 2.173182 3.400567 36 H 3.990282 4.937678 4.953822 3.981722 2.733154 37 H 7.519357 8.800086 9.494883 9.021331 7.817073 38 H 9.226071 10.430051 10.944672 10.329407 9.150491 39 H 11.318260 12.436273 12.794913 12.081952 10.964006 40 H 10.150276 10.986320 10.876497 9.915882 9.004042 41 H 7.720147 8.622875 8.598750 7.659645 6.651492 42 H 4.035105 4.978330 5.065674 4.148185 2.927976 43 H 4.369116 5.588482 6.075325 5.426310 4.160176 21 22 23 24 25 21 C 0.000000 22 C 1.382001 0.000000 23 C 3.803668 2.438343 0.000000 24 C 3.536280 2.228814 1.398426 0.000000 25 C 4.809075 3.603342 2.542071 1.465761 0.000000 26 C 6.028771 4.731368 3.005683 2.503885 1.402610 27 C 7.227611 5.988033 4.389632 3.772845 2.423598 28 C 7.427995 6.337115 5.209926 4.267118 2.801512 29 C 6.480228 5.549144 4.961245 3.755238 2.423008 30 C 5.114438 4.165717 3.789367 2.478452 1.403084 31 C 8.803972 7.746657 6.609303 5.692237 4.226643 32 H 6.523550 7.735878 9.788276 9.934435 11.267666 33 H 4.669384 5.285328 6.606109 7.218901 8.660106 34 H 3.915644 4.711343 6.428948 6.753460 8.132266 35 H 6.147460 7.325459 9.534969 9.294373 10.386315 36 H 1.084830 2.085148 4.469142 3.876278 4.929384 37 H 4.850994 3.502123 1.081510 2.232782 2.927149 38 H 6.205709 4.841899 2.692117 2.737395 2.164818 39 H 8.163588 6.878495 5.044177 4.650187 3.408108 40 H 6.964202 6.192742 5.909594 4.625509 3.407857 41 H 4.481604 3.772719 4.064520 2.666909 2.147084 42 H 2.689758 3.818569 5.971301 5.799579 6.987753 43 H 2.791506 3.425144 5.068994 5.287301 6.603447 26 27 28 29 30 26 C 0.000000 27 C 1.384528 0.000000 28 C 2.412531 1.403336 0.000000 29 C 2.789292 2.428010 1.403619 0.000000 30 C 2.416355 2.790444 2.413158 1.384175 0.000000 31 C 3.714681 2.449826 1.425131 2.452413 3.716546 32 H 12.406778 13.653163 13.875071 12.870852 11.545105 33 H 9.505785 10.857998 11.429986 10.742805 9.375185 34 H 9.147709 10.437293 10.823036 9.984662 8.630783 35 H 11.652502 12.719908 12.661470 11.509372 10.324736 36 H 6.259330 7.332202 7.326038 6.229547 4.929905 37 H 2.864988 4.196316 5.252466 5.291403 4.307400 38 H 1.085602 2.131526 3.390159 3.874829 3.406350 39 H 2.148431 1.084618 2.157244 3.409451 3.875036 40 H 3.874059 3.409283 2.157190 1.084794 2.148114 41 H 3.394479 3.874889 3.400936 2.148146 1.084550 42 H 8.174313 9.326818 9.460590 8.459176 7.174286 43 H 7.589085 8.846541 9.237389 8.450497 7.126404 31 32 33 34 35 31 C 0.000000 32 H 15.228463 0.000000 33 H 12.844316 4.161565 0.000000 34 H 12.211359 4.901052 3.576077 0.000000 35 H 13.893850 5.349306 6.993944 4.277194 0.000000 36 H 8.639927 6.707441 5.466384 4.527374 5.947142 37 H 6.578660 10.633080 7.211690 7.194997 10.487514 38 H 4.579342 12.404683 9.221615 9.050082 11.899398 39 H 2.669648 14.539225 11.571406 11.253991 13.694832 40 H 2.673071 13.215259 11.380253 10.501608 11.643921 41 H 4.597548 10.796342 8.951978 8.066052 9.443194 42 H 10.780915 4.598406 3.839594 4.489821 6.089360 43 H 10.610433 5.164259 2.776103 4.393140 7.145659 36 37 38 39 40 36 H 0.000000 37 H 5.547849 0.000000 38 H 6.609642 2.182418 0.000000 39 H 8.334497 4.638218 2.457295 0.000000 40 H 6.555474 6.319184 4.959565 4.302782 0.000000 41 H 4.117144 4.793811 4.298069 4.959501 2.483754 42 H 2.731660 6.931943 8.328795 10.250426 8.817205 43 H 3.405815 5.877501 7.522663 9.655765 9.006330 41 42 43 41 H 0.000000 42 H 6.457451 0.000000 43 H 6.640981 1.783354 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): 0.3458575 0.0570047 0.0542748 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 2809.9212163967 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.000136 0.000074 -0.000040 Rot= 1.000000 -0.000001 0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1744 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2305 382. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60468752 A.U. after 6 cycles NFock= 6 Conv=0.45D-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 0.000000864 0.000000417 0.000000835 2 9 0.000001611 -0.000003604 -0.000000682 3 9 -0.000001258 -0.000000484 -0.000000988 4 8 0.000001459 -0.000000454 0.000000784 5 1 0.000001460 -0.000001081 0.000000573 6 7 0.000001474 -0.000000475 0.000001101 7 7 0.000001536 0.000000076 0.000000589 8 7 0.000000497 0.000000254 0.000000465 9 7 -0.000000762 0.000000544 0.000000019 10 7 -0.000003397 0.000002223 -0.000001167 11 6 0.000001534 -0.000000467 0.000001056 12 6 0.000003199 -0.000000079 0.000001461 13 6 0.000000452 0.000000588 0.000000662 14 6 0.000000214 -0.000000084 0.000000120 15 6 0.000000476 -0.000001222 -0.000000366 16 6 0.000001212 -0.000001963 0.000000073 17 6 0.000001278 -0.000002643 -0.000000311 18 6 0.000000198 -0.000002707 -0.000001146 19 6 -0.000000438 -0.000001899 -0.000001068 20 6 0.000000105 -0.000001204 -0.000000557 21 6 0.000000037 -0.000000074 0.000000012 22 6 0.000000307 0.000000070 0.000000135 23 6 0.000000673 0.000000799 0.000000637 24 6 -0.000000381 0.000000734 0.000000120 25 6 -0.000000977 0.000001092 -0.000000190 26 6 -0.000000790 0.000001488 0.000000150 27 6 -0.000001363 0.000001633 -0.000000202 28 6 -0.000002219 0.000001691 -0.000000751 29 6 -0.000002496 0.000001349 -0.000000981 30 6 -0.000001865 0.000000980 -0.000000728 31 6 -0.000002990 0.000002022 -0.000000824 32 1 0.000001442 -0.000000676 0.000000628 33 1 0.000002496 0.000000149 0.000001599 34 1 0.000001807 -0.000002049 0.000000258 35 1 0.000000188 -0.000003295 -0.000001529 36 1 -0.000000762 -0.000000006 -0.000000422 37 1 0.000000905 0.000001000 0.000000982 38 1 -0.000000103 0.000001466 0.000000609 39 1 -0.000001214 0.000001961 0.000000175 40 1 -0.000003173 0.000001354 -0.000001412 41 1 -0.000002052 0.000000812 -0.000000935 42 1 -0.000000014 0.000000750 0.000000336 43 1 0.000000830 0.000001013 0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003604 RMS 0.000001293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000113 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 17 18 19 23 DE= -6.64D-11 DEPred=-7.28D-11 R= 9.12D-01 Trust test= 9.12D-01 RLast= 2.90D-04 DXMaxT set to 6.92D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00125 0.00376 0.00622 0.00926 0.01156 Eigenvalues --- 0.01185 0.01536 0.01547 0.01657 0.01798 Eigenvalues --- 0.01820 0.01830 0.01994 0.02041 0.02047 Eigenvalues --- 0.02099 0.02119 0.02122 0.02127 0.02169 Eigenvalues --- 0.02173 0.02194 0.02205 0.02212 0.02217 Eigenvalues --- 0.02266 0.02301 0.02318 0.02448 0.02465 Eigenvalues --- 0.02478 0.03312 0.03704 0.04612 0.05161 Eigenvalues --- 0.05529 0.06382 0.06511 0.06988 0.07403 Eigenvalues --- 0.08289 0.08328 0.09312 0.12773 0.14532 Eigenvalues --- 0.15381 0.15734 0.15937 0.15983 0.15998 Eigenvalues --- 0.16003 0.16007 0.16010 0.16037 0.16085 Eigenvalues --- 0.16413 0.17511 0.20312 0.21405 0.22075 Eigenvalues --- 0.22698 0.22929 0.23406 0.23545 0.23715 Eigenvalues --- 0.23923 0.24368 0.24715 0.24802 0.24958 Eigenvalues --- 0.24992 0.25017 0.25218 0.26070 0.26167 Eigenvalues --- 0.26262 0.28987 0.32325 0.33534 0.34100 Eigenvalues --- 0.34251 0.34694 0.34871 0.35035 0.35065 Eigenvalues --- 0.35142 0.35191 0.35307 0.35488 0.35528 Eigenvalues --- 0.35769 0.36172 0.36350 0.37877 0.39315 Eigenvalues --- 0.40054 0.41391 0.41624 0.41731 0.42287 Eigenvalues --- 0.43457 0.43776 0.44546 0.45047 0.45260 Eigenvalues --- 0.46072 0.46454 0.46673 0.47026 0.49090 Eigenvalues --- 0.49993 0.50982 0.51126 0.51528 0.52594 Eigenvalues --- 0.53185 0.53905 0.54481 0.55014 0.56036 Eigenvalues --- 0.58938 0.65791 1.22507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.93890459D-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= 1.24907033D-03 Quartic linear search produced a step of -0.14232. Iteration 1 RMS(Cart)= 0.00001191 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 3.38326 -0.00000 -0.00000 0.00000 -0.00000 3.38326 R2 3.20590 -0.00000 0.00000 -0.00000 -0.00000 3.20590 R3 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R4 2.58080 -0.00000 -0.00000 -0.00000 -0.00000 2.58080 R5 1.82661 0.00000 -0.00000 0.00000 0.00000 1.82661 R6 2.68154 0.00000 -0.00000 0.00000 0.00000 2.68155 R7 2.57168 0.00000 -0.00000 0.00000 0.00000 2.57168 R8 2.49519 -0.00000 0.00000 -0.00000 -0.00000 2.49519 R9 2.57326 -0.00000 -0.00000 0.00000 0.00000 2.57326 R10 2.50333 -0.00000 0.00000 -0.00000 -0.00000 2.50333 R11 2.55507 0.00000 0.00000 -0.00000 -0.00000 2.55507 R12 2.72411 0.00000 0.00000 0.00000 0.00000 2.72411 R13 2.53632 0.00000 -0.00000 0.00000 0.00000 2.53632 R14 2.54283 -0.00000 0.00000 -0.00000 -0.00000 2.54283 R15 2.20824 -0.00000 0.00000 0.00000 0.00000 2.20824 R16 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.92820 0.00000 0.00000 0.00000 0.00000 2.92820 R19 2.05742 0.00000 -0.00000 0.00000 0.00000 2.05742 R20 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R21 2.95314 -0.00000 0.00000 -0.00000 -0.00000 2.95313 R22 2.78882 -0.00000 -0.00000 0.00000 -0.00000 2.78882 R23 2.63809 -0.00000 -0.00000 -0.00000 -0.00000 2.63809 R24 2.63560 -0.00000 -0.00000 -0.00000 -0.00000 2.63560 R25 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.64138 0.00000 0.00000 0.00000 0.00000 2.64138 R28 2.59562 0.00000 -0.00000 0.00000 0.00000 2.59562 R29 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R30 2.58195 0.00000 0.00000 -0.00000 -0.00000 2.58195 R31 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R32 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R33 2.64264 -0.00000 -0.00000 -0.00000 -0.00000 2.64264 R34 2.04376 -0.00000 -0.00000 -0.00000 -0.00000 2.04376 R35 2.76989 -0.00000 0.00000 -0.00000 -0.00000 2.76989 R36 2.65055 -0.00000 -0.00000 -0.00000 -0.00000 2.65055 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.61638 -0.00000 -0.00000 0.00000 0.00000 2.61638 R39 2.05149 0.00000 -0.00000 0.00000 0.00000 2.05149 R40 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65192 R41 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R42 2.65246 0.00000 -0.00000 0.00000 0.00000 2.65246 R43 2.69311 0.00000 -0.00000 0.00000 0.00000 2.69311 R44 2.61571 0.00000 -0.00000 0.00000 0.00000 2.61571 R45 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R46 2.04950 0.00000 -0.00000 0.00000 0.00000 2.04950 A1 1.54809 -0.00000 0.00000 -0.00000 -0.00000 1.54809 A2 1.88784 0.00000 0.00000 -0.00000 0.00000 1.88784 A3 1.78214 -0.00000 -0.00000 -0.00000 -0.00000 1.78214 A4 1.77373 -0.00000 -0.00000 -0.00000 -0.00000 1.77373 A5 1.91525 0.00000 0.00000 0.00000 0.00000 1.91525 A6 2.10094 0.00000 0.00000 -0.00000 0.00000 2.10094 A7 2.25806 -0.00000 -0.00000 0.00000 0.00000 2.25806 A8 1.95551 -0.00000 0.00000 -0.00000 -0.00000 1.95551 A9 2.02341 0.00000 0.00000 0.00000 0.00000 2.02341 A10 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A11 2.11367 -0.00000 -0.00000 -0.00000 -0.00000 2.11367 A12 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A13 2.21750 -0.00000 -0.00000 0.00000 0.00000 2.21750 A14 2.13560 0.00000 0.00000 -0.00000 -0.00000 2.13560 A15 1.94781 0.00000 0.00000 0.00000 0.00000 1.94782 A16 1.88032 -0.00000 0.00000 -0.00000 -0.00000 1.88032 A17 1.91363 -0.00000 -0.00000 -0.00000 -0.00000 1.91362 A18 1.92517 -0.00000 0.00000 0.00000 0.00000 1.92517 A19 1.88393 -0.00000 -0.00000 0.00000 -0.00000 1.88393 A20 1.91303 0.00000 -0.00000 -0.00000 -0.00000 1.91303 A21 1.81950 0.00000 0.00000 -0.00000 0.00000 1.81950 A22 1.93831 -0.00000 -0.00000 -0.00000 -0.00000 1.93831 A23 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A24 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A25 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A26 1.90852 0.00000 -0.00000 0.00000 0.00000 1.90853 A27 2.09072 -0.00000 -0.00000 0.00000 -0.00000 2.09072 A28 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A29 2.07197 0.00000 0.00000 -0.00000 0.00000 2.07197 A30 2.08288 -0.00000 -0.00000 0.00000 0.00000 2.08288 A31 2.12302 0.00000 0.00000 -0.00000 -0.00000 2.12302 A32 2.07530 0.00000 -0.00000 0.00000 0.00000 2.07530 A33 2.06998 -0.00000 0.00000 -0.00000 -0.00000 2.06998 A34 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A35 2.12478 0.00000 -0.00000 0.00000 0.00000 2.12478 A36 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04671 A37 2.07904 0.00000 -0.00000 0.00000 0.00000 2.07904 A38 2.15635 -0.00000 -0.00000 0.00000 0.00000 2.15635 A39 2.13540 -0.00000 0.00000 0.00000 0.00000 2.13540 A40 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A41 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A42 2.10232 -0.00000 -0.00000 0.00000 -0.00000 2.10232 A43 2.23417 -0.00000 0.00000 -0.00000 -0.00000 2.23417 A44 2.04399 0.00000 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2.10239 A63 2.08904 -0.00000 -0.00000 0.00000 0.00000 2.08904 A64 2.09029 -0.00000 -0.00000 0.00000 0.00000 2.09029 A65 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A66 2.09811 -0.00000 -0.00000 -0.00000 -0.00000 2.09811 A67 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A68 2.08830 0.00000 -0.00000 0.00000 0.00000 2.08830 A69 2.10215 0.00000 -0.00000 0.00000 0.00000 2.10215 A70 2.10761 0.00000 0.00000 -0.00000 0.00000 2.10761 A71 2.07304 0.00000 -0.00000 0.00000 0.00000 2.07304 A72 2.10254 -0.00000 -0.00000 -0.00000 -0.00000 2.10254 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 -0.01361 -0.00000 -0.00000 -0.00000 -0.00001 -0.01361 D2 3.07302 -0.00000 0.00000 -0.00000 -0.00000 3.07302 D3 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D4 3.13695 0.00000 0.00000 -0.00000 0.00000 3.13695 D5 -2.98204 -0.00000 0.00000 -0.00001 -0.00001 -2.98204 D6 -0.94130 0.00000 0.00000 -0.00001 -0.00000 -0.94130 D7 1.19912 0.00000 0.00000 -0.00000 -0.00000 1.19911 D8 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D9 3.13583 -0.00000 -0.00000 -0.00000 -0.00000 3.13583 D10 -0.01336 0.00000 0.00000 0.00001 0.00001 -0.01335 D11 3.13161 0.00000 0.00000 -0.00000 -0.00000 3.13161 D12 -0.01452 0.00000 0.00000 0.00001 0.00001 -0.01451 D13 -3.02584 0.00000 0.00000 0.00000 0.00001 -3.02584 D14 0.00648 -0.00000 -0.00000 -0.00000 -0.00000 0.00647 D15 -3.12546 -0.00000 -0.00000 -0.00000 -0.00001 -3.12547 D16 0.01858 -0.00000 -0.00000 -0.00001 -0.00002 0.01856 D17 -3.12621 -0.00000 -0.00000 -0.00000 -0.00000 -3.12621 D18 3.01467 -0.00000 -0.00000 -0.00001 -0.00001 3.01466 D19 -0.13011 0.00000 -0.00000 0.00000 0.00000 -0.13011 D20 1.71474 0.00000 -0.00000 0.00000 0.00000 1.71475 D21 -0.40111 0.00000 -0.00000 0.00000 0.00000 -0.40111 D22 -2.48199 0.00000 -0.00000 0.00001 0.00000 -2.48199 D23 -1.26800 -0.00000 -0.00000 -0.00000 -0.00000 -1.26800 D24 2.89933 -0.00000 -0.00000 -0.00000 -0.00000 2.89933 D25 0.81845 -0.00000 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0.00000 -2.25973 D44 1.00910 -0.00000 0.00000 -0.00000 0.00000 1.00911 D45 0.21347 0.00000 -0.00000 0.00001 0.00001 0.21347 D46 -2.94832 0.00000 -0.00000 0.00001 0.00000 -2.94832 D47 -1.81601 0.00000 -0.00000 0.00001 0.00001 -1.81600 D48 1.30539 0.00000 -0.00000 0.00001 0.00001 1.30539 D49 2.37069 -0.00000 -0.00000 0.00001 0.00001 2.37070 D50 -0.79110 -0.00000 -0.00000 0.00001 0.00000 -0.79109 D51 -3.03489 -0.00000 0.00000 -0.00000 -0.00000 -3.03489 D52 0.03829 -0.00000 -0.00000 0.00000 0.00000 0.03829 D53 -0.01752 0.00000 0.00000 0.00000 0.00000 -0.01752 D54 3.05566 0.00000 -0.00000 0.00000 0.00000 3.05566 D55 -0.00901 -0.00000 -0.00000 -0.00000 -0.00000 -0.00901 D56 3.06742 0.00000 0.00000 0.00000 0.00000 3.06742 D57 -3.02469 -0.00000 -0.00000 -0.00000 -0.00001 -3.02470 D58 0.05173 0.00000 0.00000 -0.00000 -0.00000 0.05173 D59 -3.13605 -0.00000 -0.00000 -0.00000 -0.00000 -3.13605 D60 -0.04167 -0.00000 -0.00000 -0.00000 -0.00000 -0.04167 D61 0.07207 -0.00000 0.00000 -0.00000 -0.00000 0.07207 D62 -3.11673 -0.00000 -0.00000 -0.00000 -0.00000 -3.11673 D63 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12399 D64 0.06577 -0.00000 0.00000 -0.00000 -0.00000 0.06577 D65 0.06528 -0.00000 0.00000 -0.00000 -0.00000 0.06528 D66 -3.02815 -0.00000 0.00000 -0.00000 -0.00000 -3.02815 D67 -0.03050 0.00000 0.00000 0.00000 0.00000 -0.03049 D68 3.06061 0.00000 -0.00000 0.00000 0.00000 3.06061 D69 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.02756 -0.00000 -0.00000 -0.00000 -0.00000 -0.02756 D71 0.03834 -0.00000 0.00000 -0.00001 -0.00001 0.03833 D72 3.11999 -0.00000 0.00000 -0.00001 -0.00000 3.11999 D73 -3.08344 -0.00000 0.00000 -0.00000 -0.00000 -3.08345 D74 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D75 0.00518 -0.00000 -0.00000 -0.00000 -0.00000 0.00518 D76 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D77 -3.12626 -0.00000 -0.00000 0.00000 0.00000 -3.12626 D78 0.00820 0.00000 -0.00000 0.00000 0.00000 0.00820 D79 -3.10487 0.00000 -0.00002 0.00003 0.00001 -3.10486 D80 0.03489 0.00000 -0.00002 0.00003 0.00001 0.03490 D81 0.04420 -0.00000 -0.00002 0.00003 0.00001 0.04421 D82 -3.09923 -0.00000 -0.00002 0.00003 0.00001 -3.09922 D83 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D84 0.00385 0.00000 -0.00000 0.00000 0.00000 0.00385 D85 0.00153 -0.00000 -0.00000 0.00000 0.00000 0.00153 D86 -3.13592 -0.00000 -0.00000 0.00000 0.00000 -3.13591 D87 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D88 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D89 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D90 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D93 3.13685 -0.00000 0.00000 -0.00000 -0.00000 3.13685 D94 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D95 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 D96 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D99 0.00045 0.00000 -0.00000 0.00000 -0.00000 0.00045 D100 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D102 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D103 0.00045 -0.00000 -0.00000 0.00000 0.00000 0.00045 D104 -3.14113 -0.00000 -0.00000 0.00000 0.00000 -3.14113 D105 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D106 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.159060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201935 5.351364 7.781596 2 9 0 0.040775 7.360699 1.083900 3 9 0 2.842386 10.170582 4.825781 4 8 0 2.578174 5.935188 5.057303 5 1 0 1.626890 5.763919 5.063652 6 7 0 4.922033 6.181459 1.627544 7 7 0 4.781671 8.222247 2.627066 8 7 0 4.642850 7.223066 3.541734 9 7 0 1.785187 7.729979 8.792457 10 7 0 0.048988 9.112024 16.070440 11 6 0 4.949768 7.536621 1.506130 12 6 0 4.716210 6.023511 2.922200 13 6 0 4.292372 7.527638 4.906444 14 6 0 2.776119 7.336398 5.162306 15 6 0 1.980112 8.100404 4.055601 16 6 0 1.297664 7.382744 3.071684 17 6 0 0.700664 8.067135 2.021118 18 6 0 0.721762 9.462727 1.946281 19 6 0 1.426758 10.134293 2.915095 20 6 0 2.058715 9.488054 3.939694 21 6 0 2.388060 7.853546 6.488916 22 6 0 2.105112 7.132964 7.633744 23 6 0 1.822569 5.506068 9.427871 24 6 0 1.637168 6.843053 9.793510 25 6 0 1.297854 7.309334 11.141064 26 6 0 1.178308 6.418905 12.218172 27 6 0 0.857378 6.876879 13.484735 28 6 0 0.648765 8.247883 13.699634 29 6 0 0.767279 9.147077 12.628396 30 6 0 1.088438 8.678307 11.366235 31 6 0 0.319157 8.723452 15.002014 32 1 0 5.107569 8.039502 0.562166 33 1 0 4.617097 5.089724 3.456448 34 1 0 1.274038 6.299813 3.071736 35 1 0 0.151253 9.959780 1.164281 36 1 0 2.329308 8.930892 6.601739 37 1 0 1.742098 4.628019 10.054143 38 1 0 1.340412 5.355450 12.072172 39 1 0 0.767276 6.183284 14.313712 40 1 0 0.606127 10.206549 12.796706 41 1 0 1.182759 9.365034 10.532113 42 1 0 4.581124 8.559265 5.100673 43 1 0 4.834817 6.861163 5.582793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318959 0.000000 3 F 5.689629 5.454002 0.000000 4 O 2.811437 4.925282 4.249938 0.000000 5 H 2.808576 4.572077 4.577410 0.966600 0.000000 6 N 6.779406 5.051022 5.519670 4.161438 4.779032 7 N 6.439424 5.059616 3.520111 3.999011 4.683265 8 N 5.238106 5.219098 3.684874 2.866786 3.679858 9 N 2.617887 7.912091 4.775848 4.219180 4.218345 10 N 9.353218 15.088525 11.634688 11.737899 11.612449 11 C 7.190786 4.930257 4.732747 4.560688 5.180729 12 C 5.512449 5.198760 4.932852 3.022857 3.767905 13 C 4.168044 5.719771 3.015646 2.344595 3.200033 14 C 3.336274 4.910813 2.854862 1.419013 1.950167 15 C 4.635673 3.624803 2.371145 2.459521 2.569065 16 C 5.208405 2.351923 3.638002 2.770886 2.587840 17 C 6.543114 1.346433 4.108236 4.157964 3.926794 18 C 7.290071 2.371912 3.645494 5.056507 4.921223 19 C 6.867324 3.600978 2.378243 4.852555 4.874065 20 C 5.647383 4.093077 1.365699 3.760551 3.913941 21 C 2.822513 5.913277 2.888094 2.401199 2.641458 22 C 1.790345 6.871230 4.201826 2.880365 2.950992 23 C 1.696488 8.731339 6.631511 4.456113 4.376206 24 C 2.567469 8.869821 6.099453 4.913387 4.851412 25 C 3.992122 10.135553 7.103177 6.367075 6.279452 26 C 4.676608 11.231783 8.455275 7.312431 7.198430 27 C 6.054818 12.437107 9.474503 8.652718 8.529096 28 C 6.769441 12.661496 9.340985 9.152107 9.039192 29 C 6.321167 11.704458 8.138454 8.421225 8.331269 30 C 5.015781 10.419217 6.934028 7.038937 6.964635 31 C 8.188423 13.987440 10.583788 10.572362 10.451796 32 H 8.233405 5.138617 5.277402 5.570658 6.128358 33 H 4.960682 5.632852 5.553358 2.726673 3.461066 34 H 4.893192 2.568639 4.529817 2.403373 2.092705 35 H 8.320557 2.602670 4.548980 6.102697 5.915053 36 H 3.771115 6.176523 2.225782 3.379566 3.590101 37 H 2.428816 9.530336 7.698467 5.232220 5.119429 38 H 4.376218 11.245097 8.829020 7.146785 7.026256 39 H 6.739353 13.301956 10.498831 9.435148 9.299378 40 H 7.160360 12.066827 8.278755 9.057144 8.976583 41 H 4.971278 9.725750 5.997124 6.609430 6.562724 42 H 4.810251 6.179465 2.386445 3.301434 4.067288 43 H 3.747838 6.593361 3.936382 2.495197 3.429905 6 7 8 9 10 6 N 0.000000 7 N 2.276744 0.000000 8 N 2.197047 1.361710 0.000000 9 N 7.973312 6.872648 5.999440 0.000000 10 N 15.521986 14.279857 13.477396 7.608777 0.000000 11 C 1.360873 1.324703 2.082355 7.946227 15.447287 12 C 1.320396 2.219421 1.352086 6.779591 14.289790 13 C 3.599980 2.432583 1.441538 4.629040 12.047880 14 C 4.293411 3.351777 2.474628 3.783497 11.383211 15 C 4.269978 3.147108 2.850255 4.755314 12.211019 16 C 4.082239 3.611199 3.381821 5.751999 13.172595 17 C 4.640111 4.128662 4.308777 6.865923 14.103189 18 C 5.339531 4.299433 4.789206 7.141668 14.144522 19 C 5.431356 3.872250 4.383054 6.360234 13.266740 20 C 4.947544 3.277155 3.459233 5.168651 12.301846 21 C 5.731478 4.558421 3.763969 2.384329 9.942868 22 C 6.701854 5.780772 4.815887 1.342161 8.906300 23 C 8.420684 7.898408 6.748975 2.313207 7.763520 24 C 8.826724 7.946571 6.947174 1.345606 6.860787 25 C 10.242746 9.244380 8.303388 2.435240 5.395193 26 C 11.235358 10.403153 9.377115 3.717895 4.834069 27 C 12.553805 11.623213 10.644853 4.858609 3.512156 28 C 12.971750 11.818771 10.962933 5.063602 2.593684 29 C 12.127474 10.816527 10.064258 4.214111 3.516367 30 C 10.759777 9.498476 8.716328 2.830039 4.837160 31 C 14.370965 13.164520 12.340319 6.457153 1.168553 32 H 2.149832 2.098431 3.124157 8.880975 16.347664 33 H 2.151688 3.244635 2.135201 6.592696 14.005689 34 H 3.925247 4.024546 3.524512 5.918893 13.355733 35 H 6.103332 5.157473 5.772030 8.113620 14.930598 36 H 6.246937 4.723800 4.199140 2.556854 9.741097 37 H 9.139625 8.793120 7.586837 3.349009 7.692123 38 H 11.072514 10.453269 9.336083 4.073420 5.636114 39 H 13.349190 12.523995 11.495074 5.823459 3.489921 40 H 12.632442 11.171133 10.528571 4.853616 3.496530 41 H 10.169005 8.760588 8.088612 2.462260 5.658845 42 H 4.222891 2.504503 2.054149 4.704705 11.881986 43 H 4.014175 3.254489 2.081765 4.511876 11.745692 11 12 13 14 15 11 C 0.000000 12 C 2.085498 0.000000 13 C 3.463291 2.525720 0.000000 14 C 4.258223 3.241250 1.549536 0.000000 15 C 3.954302 3.617225 2.529533 1.562731 0.000000 16 C 3.976494 3.681891 3.515055 2.560991 1.396017 17 C 4.312950 4.594884 4.638591 3.835173 2.403584 18 C 4.666868 5.360620 5.025574 4.368578 2.808666 19 C 4.598334 5.264890 4.355670 3.833920 2.396593 20 C 4.253059 4.483373 3.125230 2.576640 1.394699 21 C 5.611680 4.635815 2.497366 1.475780 2.479594 22 C 6.767766 5.499760 3.518243 2.568976 3.708729 23 C 8.755369 7.138953 5.534434 4.738608 5.967971 24 C 8.951817 7.574104 5.603765 4.794648 5.884058 25 C 10.306313 8.993788 6.919919 6.158859 7.162057 26 C 11.411443 9.954305 8.024216 7.292464 8.372448 27 C 12.675563 11.277676 9.263355 8.553102 9.574242 28 C 12.949365 11.732222 9.545408 8.845474 9.736612 29 C 11.991313 10.934394 8.641609 7.940812 8.721199 30 C 10.650586 9.566107 7.301927 6.567931 7.387450 31 C 14.317472 13.135664 10.914987 10.236231 11.089225 32 H 1.081138 3.128440 4.449640 5.204931 4.689220 33 H 3.146699 1.080372 2.855058 3.368485 4.046834 34 H 4.182320 3.456480 3.739525 2.775110 2.169944 35 H 5.386493 6.278800 6.088347 5.454930 3.893808 36 H 5.897121 5.262051 2.949028 2.194087 2.700828 37 H 9.582152 7.852220 6.435098 5.686351 6.935172 38 H 11.376564 9.775700 8.048610 7.330188 8.497612 39 H 13.541009 12.057619 10.135595 9.439987 10.505959 40 H 12.388416 11.484618 9.111597 8.439828 9.095637 41 H 9.949966 9.031159 6.685347 5.957263 6.646824 42 H 3.755321 3.345749 1.088741 2.181111 2.840421 43 H 4.133841 2.791860 1.093565 2.154274 3.466609 16 17 18 19 20 16 C 0.000000 17 C 1.388701 0.000000 18 C 2.434035 1.397756 0.000000 19 C 2.759023 2.366337 1.373544 0.000000 20 C 2.401035 2.746679 2.400371 1.366307 0.000000 21 C 3.617747 4.780602 5.099172 4.347195 3.046083 22 C 4.639692 5.860607 6.299896 5.633274 4.381165 23 C 6.648198 7.916926 8.534701 7.999585 6.784693 24 C 6.751998 7.923730 8.323441 7.628179 6.437461 25 C 8.069714 9.170841 9.461133 8.698481 7.562108 26 C 9.197905 10.340441 10.723108 10.020632 8.872880 27 C 10.434624 11.526309 11.825436 11.074846 9.968413 28 C 10.682830 11.680030 11.816196 10.975887 9.938935 29 C 9.732673 10.662320 10.686875 9.785587 8.790769 30 C 8.397727 9.373106 9.459667 8.582314 7.533302 31 C 12.045237 13.003075 13.082843 12.219282 11.224331 32 H 4.609164 4.642211 4.814213 4.844873 4.775092 33 H 4.052729 5.124802 6.047925 5.993246 5.111179 34 H 1.083188 2.134475 3.402306 3.840715 3.396167 35 H 3.404932 2.148983 1.088148 2.173182 3.400567 36 H 3.990281 4.937677 4.953822 3.981722 2.733155 37 H 7.519359 8.800091 9.494889 9.021335 7.817076 38 H 9.226079 10.430063 10.944685 10.329417 9.150497 39 H 11.318269 12.436286 12.794928 12.081964 10.964013 40 H 10.150278 10.986325 10.876506 9.915891 9.004050 41 H 7.720147 8.622876 8.598755 7.659651 6.651498 42 H 4.035110 4.978336 5.065680 4.148191 2.927981 43 H 4.369115 5.588482 6.075326 5.426312 4.160177 21 22 23 24 25 21 C 0.000000 22 C 1.382001 0.000000 23 C 3.803667 2.438342 0.000000 24 C 3.536280 2.228814 1.398426 0.000000 25 C 4.809074 3.603342 2.542071 1.465760 0.000000 26 C 6.028770 4.731367 3.005682 2.503885 1.402610 27 C 7.227610 5.988032 4.389631 3.772845 2.423598 28 C 7.427994 6.337114 5.209926 4.267117 2.801512 29 C 6.480229 5.549144 4.961244 3.755238 2.423008 30 C 5.114439 4.165717 3.789367 2.478452 1.403084 31 C 8.803972 7.746657 6.609302 5.692237 4.226643 32 H 6.523548 7.735875 9.788270 9.934429 11.267660 33 H 4.669387 5.285328 6.606104 7.218898 8.660102 34 H 3.915642 4.711341 6.428947 6.753460 8.132266 35 H 6.147461 7.325463 9.534976 9.294382 10.386326 36 H 1.084830 2.085148 4.469141 3.876278 4.929383 37 H 4.850993 3.502123 1.081510 2.232782 2.927148 38 H 6.205707 4.841898 2.692117 2.737395 2.164818 39 H 8.163587 6.878494 5.044176 4.650187 3.408107 40 H 6.964203 6.192743 5.909594 4.625509 3.407857 41 H 4.481605 3.772720 4.064520 2.666909 2.147084 42 H 2.689757 3.818562 5.971287 5.799567 6.987741 43 H 2.791506 3.425137 5.068978 5.287289 6.603434 26 27 28 29 30 26 C 0.000000 27 C 1.384528 0.000000 28 C 2.412531 1.403336 0.000000 29 C 2.789292 2.428010 1.403619 0.000000 30 C 2.416355 2.790444 2.413158 1.384175 0.000000 31 C 3.714681 2.449827 1.425132 2.452413 3.716547 32 H 12.406768 13.653153 13.875065 12.870849 11.545102 33 H 9.505777 10.857990 11.429981 10.742804 9.375184 34 H 9.147712 10.437297 10.823038 9.984662 8.630782 35 H 11.652517 12.719925 12.661485 11.509384 10.324745 36 H 6.259329 7.332202 7.326038 6.229548 4.929906 37 H 2.864987 4.196315 5.252465 5.291402 4.307399 38 H 1.085602 2.131526 3.390159 3.874830 3.406350 39 H 2.148431 1.084618 2.157244 3.409451 3.875036 40 H 3.874060 3.409283 2.157190 1.084794 2.148114 41 H 3.394479 3.874889 3.400936 2.148146 1.084550 42 H 8.174294 9.326800 9.460578 8.459170 7.174280 43 H 7.589065 8.846522 9.237377 8.450491 7.126399 31 32 33 34 35 31 C 0.000000 32 H 15.228456 0.000000 33 H 12.844312 4.161565 0.000000 34 H 12.211361 4.901063 3.576082 0.000000 35 H 13.893868 5.349307 6.993943 4.277194 0.000000 36 H 8.639927 6.707440 5.466389 4.527372 5.947142 37 H 6.578659 10.633073 7.211683 7.194997 10.487522 38 H 4.579342 12.404670 9.221603 9.050087 11.899414 39 H 2.669648 14.539213 11.571395 11.253996 13.694852 40 H 2.673071 13.215258 11.380254 10.501606 11.643931 41 H 4.597548 10.796342 8.951982 8.066048 9.443199 42 H 10.780903 4.598406 3.839594 4.489825 6.089367 43 H 10.610420 5.164259 2.776101 4.393139 7.145660 36 37 38 39 40 36 H 0.000000 37 H 5.547849 0.000000 38 H 6.609640 2.182418 0.000000 39 H 8.334496 4.638217 2.457295 0.000000 40 H 6.555476 6.319183 4.959565 4.302782 0.000000 41 H 4.117146 4.793811 4.298069 4.959501 2.483754 42 H 2.731663 6.931928 8.328772 10.250406 8.817203 43 H 3.405819 5.877483 7.522638 9.655742 9.006329 41 42 43 41 H 0.000000 42 H 6.457452 0.000000 43 H 6.640984 1.783354 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): 0.3458575 0.0570047 0.0542748 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 2809.9211160415 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.000016 0.000008 -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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2695 1733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2441 2195. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60468752 A.U. after 5 cycles NFock= 5 Conv=0.56D-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 0.000001227 0.000000462 0.000000939 2 9 0.000001690 -0.000003485 -0.000000512 3 9 -0.000000877 -0.000000391 -0.000000829 4 8 0.000001769 -0.000000337 0.000000722 5 1 0.000001464 -0.000000986 0.000000514 6 7 0.000002762 -0.000000306 0.000001315 7 7 0.000000283 -0.000000246 0.000000523 8 7 0.000001682 0.000000395 0.000000937 9 7 -0.000000545 0.000000497 -0.000000088 10 7 -0.000003374 0.000002186 -0.000001257 11 6 0.000001532 -0.000000470 0.000000665 12 6 0.000001255 0.000000069 0.000001330 13 6 0.000000783 0.000000474 0.000000548 14 6 0.000000545 -0.000000655 0.000000264 15 6 0.000000514 -0.000001222 -0.000000235 16 6 0.000001067 -0.000002227 -0.000000390 17 6 0.000001114 -0.000002477 -0.000000515 18 6 0.000000244 -0.000002929 -0.000001123 19 6 -0.000000606 -0.000001745 -0.000001486 20 6 -0.000000157 -0.000001052 -0.000000443 21 6 -0.000000008 0.000000064 0.000000231 22 6 -0.000000027 0.000000113 -0.000000019 23 6 0.000000405 0.000000643 0.000000682 24 6 -0.000000276 0.000000821 0.000000017 25 6 -0.000001009 0.000001096 -0.000000128 26 6 -0.000000824 0.000001447 0.000000369 27 6 -0.000001365 0.000001712 -0.000000179 28 6 -0.000002240 0.000001683 -0.000000679 29 6 -0.000002492 0.000001254 -0.000000958 30 6 -0.000001893 0.000001171 -0.000000659 31 6 -0.000002974 0.000002004 -0.000000877 32 1 0.000001516 -0.000000672 0.000000633 33 1 0.000002429 0.000000101 0.000001597 34 1 0.000001860 -0.000001935 0.000000191 35 1 0.000000255 -0.000003353 -0.000001420 36 1 -0.000000700 -0.000000037 -0.000000489 37 1 0.000000878 0.000000970 0.000001026 38 1 -0.000000108 0.000001472 0.000000604 39 1 -0.000001213 0.000001991 0.000000143 40 1 -0.000003165 0.000001308 -0.000001429 41 1 -0.000002044 0.000000771 -0.000000931 42 1 -0.000000111 0.000000783 0.000000336 43 1 0.000000735 0.000001039 0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000081 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 18 19 24 DE= -4.23D-11 DEPred=-2.16D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 4.40D-05 DXMaxT set to 6.92D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00125 0.00375 0.00622 0.00913 0.01149 Eigenvalues --- 0.01216 0.01538 0.01551 0.01666 0.01798 Eigenvalues --- 0.01820 0.01830 0.01995 0.02041 0.02047 Eigenvalues --- 0.02101 0.02119 0.02127 0.02138 0.02169 Eigenvalues --- 0.02173 0.02195 0.02205 0.02212 0.02215 Eigenvalues --- 0.02266 0.02307 0.02320 0.02446 0.02467 Eigenvalues --- 0.02478 0.03334 0.03821 0.04590 0.05141 Eigenvalues --- 0.05532 0.06397 0.06485 0.06969 0.07406 Eigenvalues --- 0.08290 0.08379 0.09306 0.12776 0.14475 Eigenvalues --- 0.15331 0.15675 0.15945 0.15983 0.15999 Eigenvalues --- 0.16005 0.16009 0.16015 0.16039 0.16090 Eigenvalues --- 0.16398 0.17331 0.20457 0.21378 0.22069 Eigenvalues --- 0.22623 0.22937 0.23438 0.23532 0.23727 Eigenvalues --- 0.23909 0.24367 0.24748 0.24785 0.24963 Eigenvalues --- 0.24988 0.25033 0.25212 0.26079 0.26088 Eigenvalues --- 0.26276 0.28885 0.32300 0.33518 0.34102 Eigenvalues --- 0.34244 0.34701 0.34863 0.35034 0.35074 Eigenvalues --- 0.35142 0.35187 0.35304 0.35448 0.35549 Eigenvalues --- 0.35766 0.36205 0.36317 0.37834 0.39226 Eigenvalues --- 0.40018 0.41384 0.41577 0.41716 0.42294 Eigenvalues --- 0.43522 0.43989 0.44563 0.44981 0.45238 Eigenvalues --- 0.46055 0.46423 0.46670 0.46948 0.49176 Eigenvalues --- 0.49905 0.51003 0.51087 0.51559 0.52616 Eigenvalues --- 0.53204 0.53839 0.54523 0.54991 0.55969 Eigenvalues --- 0.59002 0.66003 1.22524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.64649705D-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= 1.25160882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000606 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 3.38326 -0.00000 0.00000 -0.00000 -0.00000 3.38326 R2 3.20590 0.00000 0.00000 0.00000 0.00000 3.20590 R3 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R4 2.58080 0.00000 0.00000 0.00000 0.00000 2.58080 R5 1.82661 0.00000 0.00000 0.00000 0.00000 1.82661 R6 2.68155 -0.00000 0.00000 -0.00000 -0.00000 2.68155 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.49519 0.00000 0.00000 0.00000 0.00000 2.49519 R9 2.57326 -0.00000 0.00000 -0.00000 -0.00000 2.57326 R10 2.50333 0.00000 0.00000 0.00000 0.00000 2.50333 R11 2.55507 -0.00000 0.00000 0.00000 0.00000 2.55507 R12 2.72411 -0.00000 0.00000 -0.00000 -0.00000 2.72411 R13 2.53632 0.00000 0.00000 0.00000 0.00000 2.53632 R14 2.54283 -0.00000 0.00000 -0.00000 -0.00000 2.54283 R15 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 R16 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.92820 -0.00000 0.00000 -0.00000 -0.00000 2.92820 R19 2.05742 0.00000 0.00000 -0.00000 -0.00000 2.05742 R20 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R21 2.95313 0.00000 0.00000 0.00000 0.00000 2.95313 R22 2.78882 0.00000 0.00000 0.00000 0.00000 2.78882 R23 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R24 2.63560 0.00000 0.00000 0.00000 0.00000 2.63560 R25 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R26 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R27 2.64138 -0.00000 0.00000 -0.00000 -0.00000 2.64138 R28 2.59562 -0.00000 0.00000 0.00000 0.00000 2.59562 R29 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R30 2.58195 0.00000 0.00000 0.00000 0.00000 2.58195 R31 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R32 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R33 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R34 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R35 2.76989 0.00000 0.00000 0.00000 0.00000 2.76989 R36 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R39 2.05149 -0.00000 0.00000 -0.00000 -0.00000 2.05149 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R42 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R43 2.69311 -0.00000 0.00000 -0.00000 -0.00000 2.69311 R44 2.61571 -0.00000 0.00000 -0.00000 -0.00000 2.61571 R45 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R46 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 A1 1.54809 0.00000 0.00000 0.00000 0.00000 1.54809 A2 1.88784 -0.00000 0.00000 -0.00000 -0.00000 1.88784 A3 1.78214 0.00000 0.00000 0.00000 0.00000 1.78214 A4 1.77373 0.00000 0.00000 0.00000 0.00000 1.77373 A5 1.91525 -0.00000 0.00000 -0.00000 -0.00000 1.91525 A6 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A7 2.25806 -0.00000 0.00000 -0.00000 -0.00000 2.25806 A8 1.95551 0.00000 0.00000 0.00000 0.00000 1.95551 A9 2.02341 -0.00000 0.00000 -0.00000 -0.00000 2.02341 A10 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A11 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A12 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A13 2.21750 -0.00000 0.00000 -0.00000 -0.00000 2.21750 A14 2.13560 0.00000 0.00000 0.00000 0.00000 2.13560 A15 1.94782 -0.00000 0.00000 -0.00000 -0.00000 1.94781 A16 1.88032 0.00000 0.00000 0.00000 0.00000 1.88032 A17 1.91362 0.00000 0.00000 0.00000 0.00000 1.91363 A18 1.92517 0.00000 0.00000 -0.00000 -0.00000 1.92517 A19 1.88393 0.00000 0.00000 -0.00000 -0.00000 1.88393 A20 1.91303 -0.00000 0.00000 0.00000 0.00000 1.91303 A21 1.81950 -0.00000 0.00000 -0.00000 -0.00000 1.81950 A22 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A23 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A24 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A25 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A26 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A27 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A28 2.11363 -0.00000 0.00000 -0.00000 -0.00000 2.11363 A29 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A30 2.08288 -0.00000 0.00000 -0.00000 -0.00000 2.08288 A31 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A32 2.07530 0.00000 0.00000 -0.00000 -0.00000 2.07530 A33 2.06998 -0.00000 0.00000 -0.00000 -0.00000 2.06998 A34 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A35 2.12478 0.00000 0.00000 0.00000 0.00000 2.12478 A36 2.04671 0.00000 0.00000 0.00000 0.00000 2.04672 A37 2.07904 0.00000 0.00000 0.00000 0.00000 2.07904 A38 2.15635 -0.00000 0.00000 -0.00000 -0.00000 2.15635 A39 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A40 2.06651 0.00000 0.00000 -0.00000 -0.00000 2.06651 A41 2.11248 0.00000 0.00000 -0.00000 -0.00000 2.11248 A42 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A43 2.23417 0.00000 0.00000 0.00000 0.00000 2.23417 A44 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04399 A45 2.00487 -0.00000 0.00000 0.00000 0.00000 2.00487 A46 1.96518 -0.00000 0.00000 -0.00000 -0.00000 1.96518 A47 2.18486 0.00000 0.00000 0.00000 0.00000 2.18486 A48 2.13180 -0.00000 0.00000 -0.00000 -0.00000 2.13180 A49 1.95041 -0.00000 0.00000 -0.00000 -0.00000 1.95041 A50 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A51 2.23310 -0.00000 0.00000 -0.00000 -0.00000 2.23310 A52 2.00542 -0.00000 0.00000 0.00000 0.00000 2.00542 A53 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A54 2.18366 -0.00000 0.00000 -0.00000 -0.00000 2.18366 A55 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A58 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A59 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A60 2.07336 0.00000 0.00000 -0.00000 -0.00000 2.07336 A61 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A62 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A63 2.08904 -0.00000 0.00000 -0.00000 -0.00000 2.08904 A64 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A65 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A66 2.09811 -0.00000 0.00000 0.00000 0.00000 2.09811 A67 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A68 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A69 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A70 2.10761 -0.00000 0.00000 -0.00000 -0.00000 2.10761 A71 2.07304 -0.00000 0.00000 -0.00000 -0.00000 2.07304 A72 2.10254 0.00000 0.00000 0.00000 0.00000 2.10254 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01361 D2 3.07302 0.00000 0.00000 0.00000 0.00000 3.07302 D3 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D4 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 D5 -2.98204 0.00000 0.00000 0.00000 0.00000 -2.98204 D6 -0.94130 -0.00000 0.00000 0.00000 0.00000 -0.94130 D7 1.19911 0.00000 0.00000 0.00000 0.00000 1.19912 D8 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D9 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D10 -0.01335 -0.00000 0.00000 -0.00001 -0.00001 -0.01336 D11 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D12 -0.01451 -0.00000 0.00000 -0.00001 -0.00001 -0.01452 D13 -3.02584 -0.00000 0.00000 -0.00000 -0.00000 -3.02584 D14 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D15 -3.12547 0.00000 0.00000 0.00000 0.00000 -3.12546 D16 0.01856 0.00000 0.00000 0.00001 0.00001 0.01857 D17 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D18 3.01466 0.00000 0.00000 0.00001 0.00001 3.01467 D19 -0.13011 -0.00000 0.00000 -0.00000 -0.00000 -0.13011 D20 1.71475 -0.00000 0.00000 -0.00000 -0.00000 1.71474 D21 -0.40111 -0.00000 0.00000 -0.00000 -0.00000 -0.40111 D22 -2.48199 -0.00000 0.00000 -0.00000 -0.00000 -2.48199 D23 -1.26800 0.00000 0.00000 0.00000 0.00000 -1.26800 D24 2.89933 0.00000 0.00000 0.00000 0.00000 2.89933 D25 0.81845 -0.00000 0.00000 -0.00000 -0.00000 0.81845 D26 0.01902 -0.00000 0.00000 -0.00000 -0.00000 0.01902 D27 -3.06952 -0.00000 0.00000 -0.00000 -0.00000 -3.06952 D28 -0.01583 0.00000 0.00000 0.00000 0.00000 -0.01582 D29 3.13251 0.00000 0.00000 0.00000 0.00000 3.13251 D30 1.18944 -0.00000 0.00000 -0.00000 -0.00000 1.18944 D31 -0.87923 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.98209 0.00000 0.00000 -0.00000 -0.00000 -2.98209 D33 -3.00416 -0.00000 0.00000 -0.00000 -0.00000 -3.00416 D34 1.21035 -0.00000 0.00000 -0.00000 -0.00000 1.21035 D35 -0.89250 -0.00000 0.00000 -0.00000 -0.00000 -0.89251 D36 -0.91448 -0.00000 0.00000 -0.00000 -0.00000 -0.91448 D37 -2.98316 0.00000 0.00000 -0.00000 -0.00000 -2.98316 D38 1.19717 0.00000 0.00000 -0.00000 -0.00000 1.19717 D39 -0.09203 0.00000 0.00000 -0.00000 -0.00000 -0.09203 D40 -3.10638 0.00000 0.00000 0.00000 0.00000 -3.10638 D41 1.90021 -0.00000 0.00000 -0.00000 -0.00000 1.90021 D42 -1.11414 0.00000 0.00000 -0.00000 -0.00000 -1.11414 D43 -2.25973 -0.00000 0.00000 -0.00000 -0.00000 -2.25974 D44 1.00911 -0.00000 0.00000 -0.00000 -0.00000 1.00910 D45 0.21347 -0.00000 0.00000 -0.00000 -0.00000 0.21347 D46 -2.94832 -0.00000 0.00000 -0.00000 -0.00000 -2.94832 D47 -1.81600 -0.00000 0.00000 -0.00000 -0.00000 -1.81600 D48 1.30539 -0.00000 0.00000 -0.00000 -0.00000 1.30539 D49 2.37070 0.00000 0.00000 -0.00000 -0.00000 2.37070 D50 -0.79109 0.00000 0.00000 0.00000 0.00000 -0.79109 D51 -3.03489 0.00000 0.00000 0.00000 0.00000 -3.03489 D52 0.03829 -0.00000 0.00000 -0.00000 -0.00000 0.03829 D53 -0.01752 -0.00000 0.00000 -0.00000 -0.00000 -0.01752 D54 3.05566 -0.00000 0.00000 -0.00000 -0.00000 3.05566 D55 -0.00901 0.00000 0.00000 0.00000 0.00000 -0.00901 D56 3.06742 -0.00000 0.00000 -0.00000 -0.00000 3.06742 D57 -3.02470 0.00000 0.00000 0.00000 0.00000 -3.02469 D58 0.05173 -0.00000 0.00000 0.00000 0.00000 0.05173 D59 -3.13605 0.00000 0.00000 0.00000 0.00000 -3.13605 D60 -0.04167 0.00000 0.00000 0.00000 0.00000 -0.04167 D61 0.07207 0.00000 0.00000 0.00000 0.00000 0.07207 D62 -3.11673 0.00000 0.00000 0.00000 0.00000 -3.11673 D63 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12399 D64 0.06577 -0.00000 0.00000 -0.00000 -0.00000 0.06577 D65 0.06528 -0.00000 0.00000 -0.00000 -0.00000 0.06528 D66 -3.02815 -0.00000 0.00000 -0.00000 -0.00000 -3.02815 D67 -0.03049 -0.00000 0.00000 -0.00000 -0.00000 -0.03049 D68 3.06061 0.00000 0.00000 0.00000 0.00000 3.06061 D69 3.04713 -0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.02756 0.00000 0.00000 0.00000 0.00000 -0.02756 D71 0.03833 0.00000 0.00000 0.00000 0.00000 0.03833 D72 3.11999 -0.00000 0.00000 0.00000 0.00000 3.11999 D73 -3.08345 0.00000 0.00000 0.00000 0.00000 -3.08345 D74 -0.00179 -0.00000 0.00000 0.00000 0.00000 -0.00179 D75 0.00518 0.00000 0.00000 0.00000 0.00000 0.00518 D76 3.13963 0.00000 0.00000 0.00000 0.00000 3.13964 D77 -3.12626 -0.00000 0.00000 -0.00000 -0.00000 -3.12626 D78 0.00820 -0.00000 0.00000 -0.00000 -0.00000 0.00820 D79 -3.10486 -0.00000 0.00000 -0.00001 -0.00001 -3.10487 D80 0.03490 -0.00000 0.00000 -0.00001 -0.00001 0.03489 D81 0.04421 -0.00000 0.00000 -0.00001 -0.00001 0.04420 D82 -3.09922 -0.00000 0.00000 -0.00001 -0.00001 -3.09923 D83 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D84 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D85 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D86 -3.13591 -0.00000 0.00000 -0.00000 -0.00000 -3.13591 D87 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D88 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D89 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D90 3.14015 -0.00000 0.00000 0.00000 0.00000 3.14015 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D93 3.13685 0.00000 0.00000 0.00000 0.00000 3.13685 D94 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D95 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D96 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D99 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D102 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D105 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D106 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.176287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201944 5.351363 7.781599 2 9 0 0.040779 7.360699 1.083898 3 9 0 2.842383 10.170582 4.825783 4 8 0 2.578180 5.935188 5.057303 5 1 0 1.626895 5.763917 5.063651 6 7 0 4.922034 6.181457 1.627545 7 7 0 4.781659 8.222247 2.627060 8 7 0 4.642848 7.223068 3.541733 9 7 0 1.785190 7.729978 8.792458 10 7 0 0.048983 9.112025 16.070440 11 6 0 4.949761 7.536618 1.506126 12 6 0 4.716209 6.023512 2.922201 13 6 0 4.292372 7.527641 4.906442 14 6 0 2.776120 7.336398 5.162306 15 6 0 1.980112 8.100404 4.055602 16 6 0 1.297666 7.382743 3.071683 17 6 0 0.700665 8.067135 2.021117 18 6 0 0.721761 9.462727 1.946281 19 6 0 1.426755 10.134293 2.915097 20 6 0 2.058712 9.488055 3.939695 21 6 0 2.388062 7.853545 6.488918 22 6 0 2.105116 7.132963 7.633745 23 6 0 1.822573 5.506068 9.427873 24 6 0 1.637171 6.843053 9.793512 25 6 0 1.297855 7.309333 11.141066 26 6 0 1.178299 6.418904 12.218171 27 6 0 0.857368 6.876878 13.484734 28 6 0 0.648763 8.247883 13.699635 29 6 0 0.767286 9.147078 12.628398 30 6 0 1.088447 8.678308 11.366237 31 6 0 0.319153 8.723453 15.002013 32 1 0 5.107560 8.039498 0.562161 33 1 0 4.617100 5.089726 3.456451 34 1 0 1.274044 6.299813 3.071732 35 1 0 0.151253 9.959779 1.164281 36 1 0 2.329309 8.930892 6.601740 37 1 0 1.742103 4.628019 10.054146 38 1 0 1.340396 5.355448 12.072171 39 1 0 0.767258 6.183283 14.313710 40 1 0 0.606141 10.206550 12.796709 41 1 0 1.182775 9.365035 10.532117 42 1 0 4.581122 8.559270 5.100669 43 1 0 4.834820 6.861169 5.582792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318966 0.000000 3 F 5.689629 5.454002 0.000000 4 O 2.811440 4.925284 4.249938 0.000000 5 H 2.808581 4.572079 4.577411 0.966600 0.000000 6 N 6.779405 5.051021 5.519674 4.161435 4.779028 7 N 6.439423 5.059601 3.520111 3.999005 4.683257 8 N 5.238106 5.219093 3.684874 2.866782 3.679854 9 N 2.617886 7.912094 4.775848 4.219181 4.218348 10 N 9.353218 15.088527 11.634687 11.737901 11.612452 11 C 7.190785 4.930246 4.732750 4.560683 5.180722 12 C 5.512446 5.198756 4.932853 3.022851 3.767898 13 C 4.168045 5.719769 3.015644 2.344594 3.200032 14 C 3.336276 4.910814 2.854862 1.419013 1.950166 15 C 4.635676 3.624803 2.371146 2.459522 2.569065 16 C 5.208410 2.351923 3.638003 2.770887 2.587842 17 C 6.543119 1.346433 4.108236 4.157966 3.926796 18 C 7.290074 2.371911 3.645495 5.056508 4.921225 19 C 6.867327 3.600978 2.378243 4.852557 4.874066 20 C 5.647384 4.093077 1.365700 3.760552 3.913942 21 C 2.822513 5.913279 2.888094 2.401200 2.641459 22 C 1.790345 6.871233 4.201826 2.880366 2.950994 23 C 1.696488 8.731343 6.631511 4.456116 4.376209 24 C 2.567469 8.869825 6.099452 4.913389 4.851415 25 C 3.992122 10.135556 7.103176 6.367078 6.279454 26 C 4.676608 11.231784 8.455275 7.312434 7.198431 27 C 6.054819 12.437107 9.474503 8.652721 8.529097 28 C 6.769442 12.661498 9.340985 9.152109 9.039195 29 C 6.321167 11.704463 8.138452 8.421227 8.331273 30 C 5.015782 10.419223 6.934027 7.038939 6.964639 31 C 8.188423 13.987441 10.583787 10.572364 10.451798 32 H 8.233405 5.138604 5.277406 5.570653 6.128352 33 H 4.960679 5.632853 5.553358 2.726670 3.461062 34 H 4.893199 2.568639 4.529817 2.403375 2.092708 35 H 8.320561 2.602669 4.548980 6.102699 5.915054 36 H 3.771115 6.176525 2.225782 3.379566 3.590102 37 H 2.428817 9.530340 7.698468 5.232223 5.119432 38 H 4.376218 11.245095 8.829022 7.146788 7.026257 39 H 6.739354 13.301955 10.498832 9.435151 9.299379 40 H 7.160360 12.066833 8.278753 9.057146 8.976587 41 H 4.971279 9.725757 5.997121 6.609432 6.562729 42 H 4.810253 6.179461 2.386441 3.301434 4.067287 43 H 3.747840 6.593361 3.936379 2.495197 3.429905 6 7 8 9 10 6 N 0.000000 7 N 2.276744 0.000000 8 N 2.197047 1.361710 0.000000 9 N 7.973312 6.872648 5.999440 0.000000 10 N 15.521987 14.279859 13.477398 7.608777 0.000000 11 C 1.360872 1.324703 2.082355 7.946227 15.447289 12 C 1.320396 2.219420 1.352086 6.779589 14.289790 13 C 3.599980 2.432583 1.441538 4.629041 12.047882 14 C 4.293411 3.351774 2.474626 3.783497 11.383211 15 C 4.269980 3.147101 2.850253 4.755315 12.211018 16 C 4.082238 3.611186 3.381816 5.752001 13.172597 17 C 4.640111 4.128648 4.308773 6.865925 14.103190 18 C 5.339534 4.299421 4.789202 7.141669 14.144521 19 C 5.431361 3.872243 4.383053 6.360234 13.266738 20 C 4.947549 3.277151 3.459233 5.168651 12.301844 21 C 5.731478 4.558420 3.763969 2.384328 9.942868 22 C 6.701853 5.780771 4.815887 1.342161 8.906300 23 C 8.420684 7.898409 6.748976 2.313207 7.763520 24 C 8.826724 7.946572 6.947175 1.345606 6.860787 25 C 10.242747 9.244382 8.303390 2.435240 5.395193 26 C 11.235360 10.403157 9.377119 3.717895 4.834069 27 C 12.553807 11.623217 10.644857 4.858610 3.512156 28 C 12.971751 11.818773 10.962934 5.063603 2.593684 29 C 12.127474 10.816527 10.064258 4.214111 3.516367 30 C 10.759777 9.498475 8.716328 2.830039 4.837160 31 C 14.370966 13.164522 12.340321 6.457154 1.168553 32 H 2.149832 2.098432 3.124157 8.880976 16.347667 33 H 2.151688 3.244635 2.135201 6.592694 14.005688 34 H 3.925241 4.024531 3.524506 5.918898 13.355737 35 H 6.103334 5.157461 5.772027 8.113622 14.930597 36 H 6.246939 4.723800 4.199139 2.556854 9.741097 37 H 9.139625 8.793121 7.586839 3.349009 7.692123 38 H 11.072517 10.453274 9.336089 4.073420 5.636114 39 H 13.349193 12.524000 11.495079 5.823459 3.489921 40 H 12.632441 11.171131 10.528569 4.853616 3.496530 41 H 10.169004 8.760585 8.088609 2.462260 5.658844 42 H 4.222891 2.504504 2.054149 4.704707 11.881990 43 H 4.014175 3.254491 2.081766 4.511877 11.745695 11 12 13 14 15 11 C 0.000000 12 C 2.085498 0.000000 13 C 3.463291 2.525719 0.000000 14 C 4.258222 3.241248 1.549536 0.000000 15 C 3.954300 3.617223 2.529533 1.562731 0.000000 16 C 3.976486 3.681886 3.515053 2.560992 1.396017 17 C 4.312942 4.594881 4.638590 3.835174 2.403584 18 C 4.666863 5.360619 5.025572 4.368579 2.808666 19 C 4.598334 5.264891 4.355669 3.833921 2.396594 20 C 4.253060 4.483373 3.125229 2.576640 1.394700 21 C 5.611680 4.635813 2.497366 1.475780 2.479595 22 C 6.767766 5.499758 3.518244 2.568977 3.708730 23 C 8.755370 7.138952 5.534438 4.738609 5.967972 24 C 8.951818 7.574103 5.603767 4.794649 5.884059 25 C 10.306315 8.993788 6.919922 6.158860 7.162057 26 C 11.411447 9.954306 8.024222 7.292466 8.372448 27 C 12.675566 11.277677 9.263360 8.553103 9.574242 28 C 12.949367 11.732221 9.545411 8.845475 9.736612 29 C 11.991314 10.934392 8.641609 7.940812 8.721199 30 C 10.650586 9.566104 7.301926 6.567931 7.387451 31 C 14.317474 13.135663 10.914989 10.236232 11.089225 32 H 1.081138 3.128440 4.449641 5.204930 4.689218 33 H 3.146699 1.080372 2.855058 3.368484 4.046834 34 H 4.182308 3.456472 3.739523 2.775112 2.169945 35 H 5.386487 6.278798 6.088345 5.454931 3.893808 36 H 5.897122 5.262049 2.949028 2.194087 2.700828 37 H 9.582153 7.852219 6.435102 5.686352 6.935174 38 H 11.376568 9.775703 8.048618 7.330190 8.497611 39 H 13.541014 12.057621 10.135602 9.439989 10.505958 40 H 12.388415 11.484615 9.111595 8.439828 9.095637 41 H 9.949964 9.031155 6.685344 5.957263 6.646825 42 H 3.755323 3.345750 1.088741 2.181111 2.840419 43 H 4.133842 2.791860 1.093565 2.154274 3.466608 16 17 18 19 20 16 C 0.000000 17 C 1.388701 0.000000 18 C 2.434035 1.397756 0.000000 19 C 2.759023 2.366337 1.373544 0.000000 20 C 2.401036 2.746680 2.400371 1.366308 0.000000 21 C 3.617749 4.780604 5.099174 4.347197 3.046084 22 C 4.639696 5.860610 6.299898 5.633276 4.381165 23 C 6.648202 7.916929 8.534703 7.999587 6.784694 24 C 6.752000 7.923733 8.323442 7.628180 6.437460 25 C 8.069716 9.170843 9.461134 8.698481 7.562107 26 C 9.197907 10.340441 10.723107 10.020631 8.872879 27 C 10.434625 11.526309 11.825435 11.074845 9.968412 28 C 10.682832 11.680032 11.816196 10.975886 9.938933 29 C 9.732676 10.662323 10.686877 9.785587 8.790768 30 C 8.397731 9.373110 9.459670 8.582315 7.533301 31 C 12.045239 13.003076 13.082842 12.219280 11.224329 32 H 4.609156 4.642201 4.814208 4.844873 4.775094 33 H 4.052729 5.124803 6.047926 5.993248 5.111180 34 H 1.083188 2.134475 3.402306 3.840716 3.396167 35 H 3.404932 2.148983 1.088148 2.173182 3.400567 36 H 3.990283 4.937678 4.953823 3.981723 2.733155 37 H 7.519363 8.800095 9.494892 9.021337 7.817077 38 H 9.226079 10.430062 10.944683 10.329415 9.150496 39 H 11.318269 12.436285 12.794926 12.081962 10.964012 40 H 10.150282 10.986329 10.876509 9.915891 9.004049 41 H 7.720153 8.622882 8.598759 7.659653 6.651498 42 H 4.035106 4.978331 5.065675 4.148187 2.927977 43 H 4.369115 5.588481 6.075325 5.426310 4.160176 21 22 23 24 25 21 C 0.000000 22 C 1.382001 0.000000 23 C 3.803667 2.438342 0.000000 24 C 3.536280 2.228814 1.398426 0.000000 25 C 4.809075 3.603342 2.542071 1.465761 0.000000 26 C 6.028770 4.731367 3.005682 2.503885 1.402610 27 C 7.227610 5.988032 4.389632 3.772845 2.423598 28 C 7.427994 6.337115 5.209926 4.267118 2.801512 29 C 6.480229 5.549145 4.961245 3.755238 2.423008 30 C 5.114438 4.165718 3.789367 2.478452 1.403084 31 C 8.803972 7.746657 6.609303 5.692237 4.226643 32 H 6.523549 7.735875 9.788271 9.934430 11.267662 33 H 4.669385 5.285326 6.606103 7.218896 8.660101 34 H 3.915645 4.711346 6.428953 6.753465 8.132271 35 H 6.147463 7.325465 9.534978 9.294384 10.386328 36 H 1.084830 2.085148 4.469141 3.876278 4.929383 37 H 4.850993 3.502123 1.081510 2.232782 2.927148 38 H 6.205708 4.841898 2.692117 2.737395 2.164818 39 H 8.163587 6.878495 5.044177 4.650187 3.408107 40 H 6.964202 6.192743 5.909594 4.625509 3.407857 41 H 4.481604 3.772720 4.064520 2.666910 2.147084 42 H 2.689757 3.818564 5.971292 5.799571 6.987745 43 H 2.791505 3.425137 5.068982 5.287291 6.603437 26 27 28 29 30 26 C 0.000000 27 C 1.384528 0.000000 28 C 2.412531 1.403336 0.000000 29 C 2.789292 2.428010 1.403619 0.000000 30 C 2.416355 2.790444 2.413158 1.384175 0.000000 31 C 3.714681 2.449826 1.425132 2.452413 3.716546 32 H 12.406772 13.653157 13.875067 12.870850 11.545103 33 H 9.505778 10.857990 11.429981 10.742801 9.375182 34 H 9.147716 10.437300 10.823043 9.984668 8.630788 35 H 11.652516 12.719924 12.661485 11.509387 10.324748 36 H 6.259329 7.332202 7.326038 6.229547 4.929906 37 H 2.864987 4.196315 5.252465 5.291402 4.307399 38 H 1.085602 2.131526 3.390159 3.874829 3.406350 39 H 2.148431 1.084618 2.157244 3.409451 3.875036 40 H 3.874059 3.409283 2.157190 1.084794 2.148114 41 H 3.394479 3.874889 3.400936 2.148146 1.084550 42 H 8.174302 9.326807 9.460582 8.459171 7.174280 43 H 7.589071 8.846528 9.237379 8.450490 7.126398 31 32 33 34 35 31 C 0.000000 32 H 15.228459 0.000000 33 H 12.844311 4.161564 0.000000 34 H 12.211366 4.901051 3.576079 0.000000 35 H 13.893867 5.349300 6.993944 4.277194 0.000000 36 H 8.639927 6.707442 5.466387 4.527374 5.947143 37 H 6.578659 10.633074 7.211682 7.195004 10.487525 38 H 4.579342 12.404675 9.221606 9.050090 11.899412 39 H 2.669648 14.539218 11.571397 11.253998 13.694849 40 H 2.673071 13.215258 11.380251 10.501613 11.643935 41 H 4.597548 10.796342 8.951977 8.066056 9.443205 42 H 10.780907 4.598407 3.839594 4.489822 6.089362 43 H 10.610423 5.164260 2.776101 4.393139 7.145658 36 37 38 39 40 36 H 0.000000 37 H 5.547849 0.000000 38 H 6.609641 2.182417 0.000000 39 H 8.334497 4.638217 2.457295 0.000000 40 H 6.555475 6.319183 4.959565 4.302782 0.000000 41 H 4.117144 4.793811 4.298069 4.959501 2.483754 42 H 2.731663 6.931933 8.328782 10.250415 8.817202 43 H 3.405818 5.877488 7.522648 9.655751 9.006326 41 42 43 41 H 0.000000 42 H 6.457449 0.000000 43 H 6.640978 1.783354 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): 0.3458578 0.0570047 0.0542748 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 2809.9211629564 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= 0.000009 -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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2528. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3310 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2521 1370. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60468752 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 0.000001005 0.000000367 0.000000792 2 9 0.000001703 -0.000003514 -0.000000578 3 9 -0.000001128 -0.000000476 -0.000000900 4 8 0.000001429 -0.000000398 0.000000762 5 1 0.000001534 -0.000001066 0.000000544 6 7 0.000001940 -0.000000380 0.000001251 7 7 0.000001107 0.000000018 0.000000487 8 7 0.000000929 0.000000213 0.000000660 9 7 -0.000000667 0.000000505 -0.000000092 10 7 -0.000003431 0.000002237 -0.000001111 11 6 0.000001530 -0.000000428 0.000000909 12 6 0.000002511 -0.000000078 0.000001358 13 6 0.000000511 0.000000564 0.000000591 14 6 0.000000463 -0.000000233 0.000000288 15 6 0.000000431 -0.000001093 -0.000000394 16 6 0.000001224 -0.000001889 0.000000010 17 6 0.000001145 -0.000002707 -0.000000452 18 6 0.000000273 -0.000002696 -0.000001105 19 6 -0.000000403 -0.000002039 -0.000001079 20 6 -0.000000122 -0.000001244 -0.000000665 21 6 0.000000003 -0.000000071 -0.000000120 22 6 0.000000142 0.000000193 0.000000172 23 6 0.000000590 0.000000784 0.000000694 24 6 -0.000000370 0.000000820 0.000000147 25 6 -0.000000995 0.000001112 -0.000000148 26 6 -0.000000776 0.000001462 0.000000124 27 6 -0.000001395 0.000001730 -0.000000109 28 6 -0.000002255 0.000001701 -0.000000671 29 6 -0.000002501 0.000001329 -0.000000945 30 6 -0.000001858 0.000000973 -0.000000727 31 6 -0.000002905 0.000001964 -0.000001000 32 1 0.000001470 -0.000000662 0.000000644 33 1 0.000002455 0.000000130 0.000001633 34 1 0.000001807 -0.000002022 0.000000264 35 1 0.000000173 -0.000003334 -0.000001487 36 1 -0.000000715 -0.000000005 -0.000000445 37 1 0.000000888 0.000000915 0.000001020 38 1 -0.000000101 0.000001442 0.000000612 39 1 -0.000001211 0.000001962 0.000000165 40 1 -0.000003174 0.000001328 -0.000001420 41 1 -0.000002052 0.000000810 -0.000000952 42 1 -0.000000028 0.000000744 0.000000310 43 1 0.000000822 0.000001031 0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000058 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 17 18 19 25 DE= 3.32D-11 DEPred=-9.18D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00124 0.00372 0.00620 0.00923 0.01144 Eigenvalues --- 0.01206 0.01539 0.01549 0.01657 0.01798 Eigenvalues --- 0.01819 0.01830 0.01996 0.02041 0.02047 Eigenvalues --- 0.02101 0.02119 0.02127 0.02138 0.02169 Eigenvalues --- 0.02173 0.02196 0.02205 0.02212 0.02218 Eigenvalues --- 0.02266 0.02306 0.02320 0.02447 0.02468 Eigenvalues --- 0.02481 0.03377 0.03807 0.04624 0.05163 Eigenvalues --- 0.05532 0.06393 0.06461 0.06991 0.07383 Eigenvalues --- 0.08289 0.08368 0.09328 0.12779 0.14504 Eigenvalues --- 0.15318 0.15742 0.15947 0.15983 0.15994 Eigenvalues --- 0.16003 0.16009 0.16013 0.16040 0.16095 Eigenvalues --- 0.16386 0.17430 0.20365 0.21396 0.22078 Eigenvalues --- 0.22715 0.22928 0.23422 0.23546 0.23723 Eigenvalues --- 0.23900 0.24328 0.24761 0.24806 0.24964 Eigenvalues --- 0.24992 0.25046 0.25210 0.26074 0.26099 Eigenvalues --- 0.26279 0.29044 0.32410 0.33525 0.34106 Eigenvalues --- 0.34236 0.34697 0.34864 0.35037 0.35068 Eigenvalues --- 0.35142 0.35183 0.35306 0.35466 0.35563 Eigenvalues --- 0.35778 0.36180 0.36328 0.37873 0.39365 Eigenvalues --- 0.40090 0.41383 0.41608 0.41694 0.42297 Eigenvalues --- 0.43547 0.43831 0.44562 0.45005 0.45242 Eigenvalues --- 0.46047 0.46415 0.46675 0.46970 0.49243 Eigenvalues --- 0.49844 0.51017 0.51114 0.51512 0.52642 Eigenvalues --- 0.53207 0.53781 0.54523 0.54996 0.55965 Eigenvalues --- 0.59030 0.66026 1.22511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.20661072D-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= 1.24434115D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000359 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 3.38326 -0.00000 0.00000 -0.00000 -0.00000 3.38326 R2 3.20590 -0.00000 0.00000 -0.00000 -0.00000 3.20590 R3 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R4 2.58080 -0.00000 0.00000 -0.00000 -0.00000 2.58080 R5 1.82661 0.00000 0.00000 0.00000 0.00000 1.82661 R6 2.68155 0.00000 0.00000 0.00000 0.00000 2.68155 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.49519 -0.00000 0.00000 -0.00000 -0.00000 2.49519 R9 2.57326 0.00000 0.00000 0.00000 0.00000 2.57326 R10 2.50333 -0.00000 0.00000 -0.00000 -0.00000 2.50333 R11 2.55507 0.00000 0.00000 -0.00000 -0.00000 2.55507 R12 2.72411 0.00000 0.00000 0.00000 0.00000 2.72411 R13 2.53632 0.00000 0.00000 -0.00000 -0.00000 2.53632 R14 2.54283 -0.00000 0.00000 -0.00000 -0.00000 2.54283 R15 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 R16 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.92820 0.00000 0.00000 0.00000 0.00000 2.92820 R19 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R20 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R21 2.95313 -0.00000 0.00000 -0.00000 -0.00000 2.95313 R22 2.78882 -0.00000 0.00000 -0.00000 -0.00000 2.78882 R23 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R24 2.63560 -0.00000 0.00000 -0.00000 -0.00000 2.63560 R25 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.64138 0.00000 0.00000 0.00000 0.00000 2.64138 R28 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R29 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R30 2.58195 -0.00000 0.00000 -0.00000 -0.00000 2.58195 R31 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R32 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R33 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R34 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R35 2.76989 -0.00000 0.00000 -0.00000 -0.00000 2.76989 R36 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R39 2.05149 0.00000 0.00000 0.00000 0.00000 2.05149 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R42 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R43 2.69311 -0.00000 0.00000 0.00000 0.00000 2.69311 R44 2.61571 0.00000 0.00000 0.00000 0.00000 2.61571 R45 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R46 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 A1 1.54809 -0.00000 0.00000 -0.00000 -0.00000 1.54809 A2 1.88784 0.00000 0.00000 0.00000 0.00000 1.88784 A3 1.78214 -0.00000 0.00000 -0.00000 -0.00000 1.78214 A4 1.77373 -0.00000 0.00000 -0.00000 -0.00000 1.77373 A5 1.91525 0.00000 0.00000 0.00000 0.00000 1.91525 A6 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A7 2.25806 -0.00000 0.00000 -0.00000 -0.00000 2.25806 A8 1.95551 -0.00000 0.00000 -0.00000 -0.00000 1.95551 A9 2.02341 0.00000 0.00000 0.00000 0.00000 2.02341 A10 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A11 2.11367 -0.00000 0.00000 -0.00000 -0.00000 2.11367 A12 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A13 2.21750 0.00000 0.00000 0.00000 0.00000 2.21750 A14 2.13560 0.00000 0.00000 -0.00000 -0.00000 2.13560 A15 1.94781 0.00000 0.00000 0.00000 0.00000 1.94782 A16 1.88032 -0.00000 0.00000 -0.00000 -0.00000 1.88032 A17 1.91363 -0.00000 0.00000 -0.00000 -0.00000 1.91362 A18 1.92517 -0.00000 0.00000 0.00000 0.00000 1.92517 A19 1.88393 -0.00000 0.00000 -0.00000 -0.00000 1.88393 A20 1.91303 0.00000 0.00000 -0.00000 -0.00000 1.91303 A21 1.81950 0.00000 0.00000 0.00000 0.00000 1.81950 A22 1.93831 -0.00000 0.00000 -0.00000 -0.00000 1.93831 A23 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A24 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A25 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A26 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A27 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A28 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A29 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A30 2.08288 -0.00000 0.00000 -0.00000 -0.00000 2.08288 A31 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A32 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 A33 2.06998 0.00000 0.00000 -0.00000 -0.00000 2.06998 A34 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A35 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A36 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04671 A37 2.07904 0.00000 0.00000 0.00000 0.00000 2.07904 A38 2.15635 0.00000 0.00000 0.00000 0.00000 2.15635 A39 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A40 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A41 2.11248 -0.00000 0.00000 0.00000 0.00000 2.11248 A42 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A43 2.23417 -0.00000 0.00000 -0.00000 -0.00000 2.23417 A44 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 A45 2.00487 0.00000 0.00000 -0.00000 -0.00000 2.00487 A46 1.96518 0.00000 0.00000 0.00000 0.00000 1.96518 A47 2.18486 -0.00000 0.00000 -0.00000 -0.00000 2.18486 A48 2.13180 0.00000 0.00000 0.00000 0.00000 2.13180 A49 1.95041 0.00000 0.00000 0.00000 0.00000 1.95041 A50 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A51 2.23310 0.00000 0.00000 -0.00000 -0.00000 2.23310 A52 2.00542 0.00000 0.00000 0.00000 0.00000 2.00542 A53 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A54 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A55 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A56 2.08573 -0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A58 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A59 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A60 2.07336 0.00000 0.00000 0.00000 0.00000 2.07336 A61 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A62 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A63 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A64 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A65 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A66 2.09811 -0.00000 0.00000 -0.00000 -0.00000 2.09811 A67 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A68 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A69 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A70 2.10761 0.00000 0.00000 0.00000 0.00000 2.10761 A71 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 A72 2.10254 -0.00000 0.00000 -0.00000 -0.00000 2.10254 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 -0.01361 -0.00000 0.00000 -0.00000 -0.00000 -0.01361 D2 3.07302 -0.00000 0.00000 -0.00000 -0.00000 3.07302 D3 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D4 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 D5 -2.98204 -0.00000 0.00000 -0.00000 -0.00000 -2.98204 D6 -0.94130 0.00000 0.00000 -0.00000 -0.00000 -0.94130 D7 1.19912 0.00000 0.00000 -0.00000 -0.00000 1.19911 D8 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D9 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D10 -0.01336 0.00000 0.00000 0.00001 0.00001 -0.01335 D11 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D12 -0.01452 0.00000 0.00000 0.00000 0.00000 -0.01451 D13 -3.02584 0.00000 0.00000 0.00000 0.00000 -3.02584 D14 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D15 -3.12546 -0.00000 0.00000 -0.00000 -0.00000 -3.12547 D16 0.01857 -0.00000 0.00000 -0.00001 -0.00001 0.01857 D17 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D18 3.01467 -0.00000 0.00000 -0.00000 -0.00000 3.01466 D19 -0.13011 0.00000 0.00000 0.00000 0.00000 -0.13011 D20 1.71474 0.00000 0.00000 0.00000 0.00000 1.71474 D21 -0.40111 -0.00000 0.00000 0.00000 0.00000 -0.40111 D22 -2.48199 0.00000 0.00000 0.00000 0.00000 -2.48199 D23 -1.26800 -0.00000 0.00000 -0.00000 -0.00000 -1.26800 D24 2.89933 -0.00000 0.00000 -0.00000 -0.00000 2.89933 D25 0.81845 -0.00000 0.00000 -0.00000 -0.00000 0.81845 D26 0.01902 0.00000 0.00000 0.00000 0.00000 0.01902 D27 -3.06952 0.00000 0.00000 0.00000 0.00000 -3.06952 D28 -0.01582 -0.00000 0.00000 -0.00000 -0.00000 -0.01583 D29 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D30 1.18944 -0.00000 0.00000 0.00000 0.00000 1.18944 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87923 D32 -2.98209 -0.00000 0.00000 0.00000 0.00000 -2.98209 D33 -3.00416 0.00000 0.00000 0.00000 0.00000 -3.00416 D34 1.21035 0.00000 0.00000 0.00000 0.00000 1.21035 D35 -0.89251 0.00000 0.00000 0.00000 0.00000 -0.89250 D36 -0.91448 0.00000 0.00000 0.00000 0.00000 -0.91448 D37 -2.98316 0.00000 0.00000 0.00000 0.00000 -2.98316 D38 1.19717 -0.00000 0.00000 0.00000 0.00000 1.19717 D39 -0.09203 -0.00000 0.00000 0.00000 0.00000 -0.09203 D40 -3.10638 -0.00000 0.00000 -0.00000 -0.00000 -3.10638 D41 1.90021 0.00000 0.00000 0.00000 0.00000 1.90021 D42 -1.11414 0.00000 0.00000 0.00000 0.00000 -1.11414 D43 -2.25974 0.00000 0.00000 0.00000 0.00000 -2.25973 D44 1.00910 -0.00000 0.00000 0.00000 0.00000 1.00910 D45 0.21347 0.00000 0.00000 0.00000 0.00000 0.21347 D46 -2.94832 0.00000 0.00000 0.00000 0.00000 -2.94832 D47 -1.81600 0.00000 0.00000 0.00000 0.00000 -1.81600 D48 1.30539 0.00000 0.00000 0.00000 0.00000 1.30539 D49 2.37070 -0.00000 0.00000 0.00000 0.00000 2.37070 D50 -0.79109 -0.00000 0.00000 0.00000 0.00000 -0.79109 D51 -3.03489 -0.00000 0.00000 -0.00000 -0.00000 -3.03489 D52 0.03829 -0.00000 0.00000 -0.00000 -0.00000 0.03829 D53 -0.01752 0.00000 0.00000 0.00000 0.00000 -0.01752 D54 3.05566 0.00000 0.00000 0.00000 0.00000 3.05566 D55 -0.00901 -0.00000 0.00000 -0.00000 -0.00000 -0.00901 D56 3.06742 0.00000 0.00000 0.00000 0.00000 3.06742 D57 -3.02469 -0.00000 0.00000 -0.00000 -0.00000 -3.02470 D58 0.05173 -0.00000 0.00000 -0.00000 -0.00000 0.05173 D59 -3.13605 -0.00000 0.00000 -0.00000 -0.00000 -3.13605 D60 -0.04167 -0.00000 0.00000 -0.00000 -0.00000 -0.04167 D61 0.07207 -0.00000 0.00000 -0.00000 -0.00000 0.07207 D62 -3.11673 -0.00000 0.00000 -0.00000 -0.00000 -3.11673 D63 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12399 D64 0.06577 0.00000 0.00000 0.00000 0.00000 0.06577 D65 0.06528 -0.00000 0.00000 -0.00000 -0.00000 0.06528 D66 -3.02815 0.00000 0.00000 -0.00000 -0.00000 -3.02815 D67 -0.03049 0.00000 0.00000 0.00000 0.00000 -0.03049 D68 3.06061 0.00000 0.00000 0.00000 0.00000 3.06061 D69 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.02756 -0.00000 0.00000 -0.00000 -0.00000 -0.02756 D71 0.03833 -0.00000 0.00000 -0.00000 -0.00000 0.03833 D72 3.11999 -0.00000 0.00000 -0.00000 -0.00000 3.11999 D73 -3.08345 -0.00000 0.00000 -0.00000 -0.00000 -3.08345 D74 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D75 0.00518 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D76 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D77 -3.12626 -0.00000 0.00000 0.00000 0.00000 -3.12626 D78 0.00820 0.00000 0.00000 0.00000 0.00000 0.00820 D79 -3.10487 0.00000 0.00000 0.00000 0.00000 -3.10486 D80 0.03489 0.00000 0.00000 0.00000 0.00000 0.03489 D81 0.04420 -0.00000 0.00000 0.00000 0.00000 0.04420 D82 -3.09923 -0.00000 0.00000 0.00000 0.00000 -3.09923 D83 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D84 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D85 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D86 -3.13591 -0.00000 0.00000 0.00000 0.00000 -3.13591 D87 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D88 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D89 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D90 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D93 3.13685 -0.00000 0.00000 -0.00000 -0.00000 3.13685 D94 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D95 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D96 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D99 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D102 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D105 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D106 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 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=-4.258027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201938 5.351364 7.781597 2 9 0 0.040777 7.360698 1.083898 3 9 0 2.842383 10.170582 4.825781 4 8 0 2.578175 5.935188 5.057303 5 1 0 1.626890 5.763919 5.063651 6 7 0 4.922034 6.181459 1.627545 7 7 0 4.781666 8.222248 2.627065 8 7 0 4.642849 7.223067 3.541735 9 7 0 1.785187 7.729979 8.792457 10 7 0 0.048988 9.112024 16.070441 11 6 0 4.949765 7.536620 1.506130 12 6 0 4.716211 6.023512 2.922202 13 6 0 4.292371 7.527639 4.906444 14 6 0 2.776118 7.336398 5.162306 15 6 0 1.980111 8.100404 4.055600 16 6 0 1.297664 7.382743 3.071683 17 6 0 0.700665 8.067134 2.021116 18 6 0 0.721762 9.462726 1.946279 19 6 0 1.426757 10.134292 2.915094 20 6 0 2.058713 9.488054 3.939693 21 6 0 2.388059 7.853546 6.488917 22 6 0 2.105112 7.132964 7.633744 23 6 0 1.822571 5.506068 9.427871 24 6 0 1.637169 6.843053 9.793511 25 6 0 1.297854 7.309334 11.141065 26 6 0 1.178303 6.418904 12.218171 27 6 0 0.857373 6.876878 13.484734 28 6 0 0.648766 8.247882 13.699635 29 6 0 0.767284 9.147077 12.628398 30 6 0 1.088443 8.678307 11.366236 31 6 0 0.319157 8.723452 15.002014 32 1 0 5.107566 8.039501 0.562166 33 1 0 4.617100 5.089726 3.456451 34 1 0 1.274040 6.299813 3.071734 35 1 0 0.151255 9.959779 1.164277 36 1 0 2.329306 8.930892 6.601740 37 1 0 1.742101 4.628019 10.054144 38 1 0 1.340403 5.355448 12.072171 39 1 0 0.767267 6.183283 14.313711 40 1 0 0.606136 10.206549 12.796709 41 1 0 1.182768 9.365035 10.532115 42 1 0 4.581122 8.559267 5.100673 43 1 0 4.834816 6.861165 5.582794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318962 0.000000 3 F 5.689629 5.454002 0.000000 4 O 2.811438 4.925283 4.249938 0.000000 5 H 2.808578 4.572077 4.577410 0.966600 0.000000 6 N 6.779405 5.051022 5.519671 4.161437 4.779031 7 N 6.439423 5.059610 3.520110 3.999009 4.683262 8 N 5.238106 5.219097 3.684874 2.866785 3.679858 9 N 2.617886 7.912093 4.775848 4.219180 4.218347 10 N 9.353218 15.088528 11.634688 11.737899 11.612451 11 C 7.190785 4.930252 4.732747 4.560686 5.180726 12 C 5.512447 5.198760 4.932852 3.022856 3.767903 13 C 4.168044 5.719770 3.015645 2.344595 3.200033 14 C 3.336275 4.910813 2.854862 1.419013 1.950166 15 C 4.635674 3.624803 2.371145 2.459522 2.569065 16 C 5.208407 2.351923 3.638003 2.770886 2.587840 17 C 6.543116 1.346433 4.108235 4.157964 3.926794 18 C 7.290073 2.371911 3.645494 5.056507 4.921224 19 C 6.867325 3.600978 2.378243 4.852556 4.874065 20 C 5.647384 4.093077 1.365699 3.760552 3.913941 21 C 2.822513 5.913278 2.888094 2.401199 2.641458 22 C 1.790345 6.871231 4.201826 2.880365 2.950993 23 C 1.696488 8.731342 6.631511 4.456114 4.376208 24 C 2.567469 8.869824 6.099453 4.913388 4.851413 25 C 3.992122 10.135555 7.103177 6.367076 6.279453 26 C 4.676608 11.231784 8.455275 7.312432 7.198430 27 C 6.054818 12.437108 9.474504 8.652719 8.529096 28 C 6.769441 12.661499 9.340985 9.152108 9.039194 29 C 6.321167 11.704462 8.138453 8.421225 8.331271 30 C 5.015782 10.419222 6.934028 7.038938 6.964637 31 C 8.188423 13.987442 10.583788 10.572363 10.451797 32 H 8.233404 5.138611 5.277402 5.570656 6.128356 33 H 4.960680 5.632855 5.553358 2.726674 3.461067 34 H 4.893195 2.568639 4.529817 2.403373 2.092706 35 H 8.320559 2.602670 4.548980 6.102698 5.915053 36 H 3.771115 6.176524 2.225782 3.379566 3.590101 37 H 2.428817 9.530339 7.698467 5.232221 5.119430 38 H 4.376218 11.245096 8.829021 7.146786 7.026256 39 H 6.739353 13.301956 10.498832 9.435149 9.299378 40 H 7.160360 12.066832 8.278755 9.057145 8.976586 41 H 4.971279 9.725756 5.997122 6.609431 6.562727 42 H 4.810250 6.179465 2.386444 3.301434 4.067288 43 H 3.747837 6.593361 3.936382 2.495196 3.429905 6 7 8 9 10 6 N 0.000000 7 N 2.276744 0.000000 8 N 2.197047 1.361710 0.000000 9 N 7.973311 6.872647 5.999440 0.000000 10 N 15.521985 14.279856 13.477395 7.608776 0.000000 11 C 1.360872 1.324703 2.082355 7.946226 15.447287 12 C 1.320396 2.219421 1.352086 6.779589 14.289789 13 C 3.599980 2.432583 1.441538 4.629040 12.047879 14 C 4.293411 3.351776 2.474628 3.783497 11.383211 15 C 4.269978 3.147105 2.850255 4.755315 12.211020 16 C 4.082239 3.611194 3.381820 5.752000 13.172597 17 C 4.640111 4.128656 4.308776 6.865925 14.103191 18 C 5.339531 4.299427 4.789204 7.141670 14.144524 19 C 5.431357 3.872246 4.383054 6.360235 13.266741 20 C 4.947545 3.277153 3.459233 5.168652 12.301847 21 C 5.731478 4.558420 3.763969 2.384328 9.942868 22 C 6.701853 5.780771 4.815887 1.342161 8.906300 23 C 8.420683 7.898408 6.748975 2.313207 7.763520 24 C 8.826723 7.946571 6.947174 1.345606 6.860787 25 C 10.242745 9.244380 8.303388 2.435240 5.395193 26 C 11.235358 10.403153 9.377116 3.717895 4.834069 27 C 12.553804 11.623213 10.644854 4.858609 3.512156 28 C 12.971749 11.818770 10.962932 5.063602 2.593684 29 C 12.127473 10.816526 10.064257 4.214111 3.516367 30 C 10.759776 9.498474 8.716327 2.830039 4.837160 31 C 14.370964 13.164519 12.340319 6.457153 1.168553 32 H 2.149832 2.098432 3.124157 8.880974 16.347664 33 H 2.151688 3.244635 2.135201 6.592695 14.005687 34 H 3.925246 4.024541 3.524511 5.918895 13.355735 35 H 6.103332 5.157467 5.772029 8.113622 14.930601 36 H 6.246938 4.723800 4.199140 2.556854 9.741097 37 H 9.139624 8.793119 7.586837 3.349010 7.692123 38 H 11.072514 10.453270 9.336085 4.073420 5.636114 39 H 13.349191 12.523996 11.495075 5.823459 3.489921 40 H 12.632440 11.171131 10.528569 4.853616 3.496530 41 H 10.169003 8.760585 8.088610 2.462260 5.658844 42 H 4.222891 2.504504 2.054149 4.704704 11.881985 43 H 4.014174 3.254490 2.081765 4.511875 11.745691 11 12 13 14 15 11 C 0.000000 12 C 2.085498 0.000000 13 C 3.463291 2.525719 0.000000 14 C 4.258222 3.241250 1.549536 0.000000 15 C 3.954301 3.617225 2.529533 1.562731 0.000000 16 C 3.976490 3.681890 3.515055 2.560991 1.396017 17 C 4.312947 4.594884 4.638591 3.835173 2.403584 18 C 4.666865 5.360620 5.025573 4.368579 2.808666 19 C 4.598333 5.264891 4.355670 3.833920 2.396593 20 C 4.253058 4.483373 3.125229 2.576640 1.394699 21 C 5.611679 4.635814 2.497366 1.475780 2.479594 22 C 6.767765 5.499759 3.518243 2.568976 3.708730 23 C 8.755368 7.138952 5.534434 4.738608 5.967972 24 C 8.951816 7.574103 5.603764 4.794648 5.884059 25 C 10.306313 8.993787 6.919919 6.158860 7.162058 26 C 11.411444 9.954304 8.024217 7.292465 8.372449 27 C 12.675563 11.277675 9.263356 8.553102 9.574243 28 C 12.949365 11.732220 9.545408 8.845474 9.736613 29 C 11.991312 10.934392 8.641608 7.940812 8.721200 30 C 10.650585 9.566105 7.301925 6.567931 7.387452 31 C 14.317471 13.135662 10.914986 10.236231 11.089226 32 H 1.081138 3.128440 4.449640 5.204930 4.689218 33 H 3.146699 1.080372 2.855057 3.368486 4.046835 34 H 4.182316 3.456479 3.739524 2.775111 2.169944 35 H 5.386489 6.278799 6.088346 5.454930 3.893808 36 H 5.897121 5.262050 2.949028 2.194087 2.700828 37 H 9.582151 7.852219 6.435098 5.686351 6.935174 38 H 11.376565 9.775700 8.048612 7.330189 8.497612 39 H 13.541010 12.057619 10.135597 9.439988 10.505959 40 H 12.388414 11.484616 9.111595 8.439828 9.095638 41 H 9.949964 9.031156 6.685344 5.957263 6.646826 42 H 3.755322 3.345749 1.088741 2.181112 2.840421 43 H 4.133841 2.791859 1.093565 2.154274 3.466608 16 17 18 19 20 16 C 0.000000 17 C 1.388701 0.000000 18 C 2.434035 1.397756 0.000000 19 C 2.759023 2.366337 1.373544 0.000000 20 C 2.401036 2.746680 2.400371 1.366308 0.000000 21 C 3.617748 4.780603 5.099173 4.347196 3.046084 22 C 4.639694 5.860609 6.299898 5.633275 4.381166 23 C 6.648200 7.916928 8.534702 7.999587 6.784694 24 C 6.751999 7.923732 8.323443 7.628181 6.437461 25 C 8.069716 9.170843 9.461135 8.698483 7.562108 26 C 9.197906 10.340442 10.723109 10.020633 8.872880 27 C 10.434625 11.526310 11.825437 11.074847 9.968414 28 C 10.682832 11.680033 11.816199 10.975888 9.938935 29 C 9.732676 10.662323 10.686879 9.785590 8.790770 30 C 8.397730 9.373109 9.459671 8.582316 7.533303 31 C 12.045238 13.003077 13.082845 12.219283 11.224331 32 H 4.609160 4.642206 4.814209 4.844871 4.775091 33 H 4.052731 5.124804 6.047926 5.993247 5.111180 34 H 1.083188 2.134475 3.402306 3.840715 3.396167 35 H 3.404932 2.148983 1.088148 2.173182 3.400567 36 H 3.990282 4.937678 4.953823 3.981723 2.733156 37 H 7.519361 8.800093 9.494892 9.021337 7.817077 38 H 9.226079 10.430062 10.944685 10.329417 9.150497 39 H 11.318269 12.436286 12.794929 12.081964 10.964013 40 H 10.150282 10.986329 10.876510 9.915894 9.004051 41 H 7.720151 8.622881 8.598759 7.659654 6.651499 42 H 4.035109 4.978335 5.065679 4.148190 2.927980 43 H 4.369115 5.588481 6.075325 5.426311 4.160177 21 22 23 24 25 21 C 0.000000 22 C 1.382001 0.000000 23 C 3.803667 2.438342 0.000000 24 C 3.536279 2.228814 1.398426 0.000000 25 C 4.809074 3.603342 2.542071 1.465761 0.000000 26 C 6.028770 4.731367 3.005682 2.503885 1.402610 27 C 7.227610 5.988032 4.389631 3.772845 2.423598 28 C 7.427994 6.337114 5.209926 4.267117 2.801512 29 C 6.480229 5.549144 4.961244 3.755238 2.423008 30 C 5.114438 4.165717 3.789367 2.478452 1.403084 31 C 8.803972 7.746657 6.609302 5.692237 4.226643 32 H 6.523548 7.735874 9.788269 9.934428 11.267660 33 H 4.669387 5.285327 6.606103 7.218897 8.660100 34 H 3.915643 4.711343 6.428950 6.753462 8.132269 35 H 6.147462 7.325465 9.534979 9.294385 10.386329 36 H 1.084830 2.085148 4.469141 3.876278 4.929383 37 H 4.850993 3.502123 1.081510 2.232782 2.927148 38 H 6.205707 4.841898 2.692117 2.737395 2.164818 39 H 8.163587 6.878494 5.044176 4.650187 3.408107 40 H 6.964202 6.192743 5.909594 4.625509 3.407857 41 H 4.481605 3.772720 4.064520 2.666910 2.147084 42 H 2.689756 3.818561 5.971287 5.799566 6.987740 43 H 2.791505 3.425136 5.068977 5.287288 6.603434 26 27 28 29 30 26 C 0.000000 27 C 1.384528 0.000000 28 C 2.412531 1.403336 0.000000 29 C 2.789292 2.428010 1.403619 0.000000 30 C 2.416355 2.790444 2.413158 1.384175 0.000000 31 C 3.714681 2.449826 1.425132 2.452413 3.716546 32 H 12.406768 13.653154 13.875064 12.870848 11.545101 33 H 9.505776 10.857989 11.429980 10.742802 9.375182 34 H 9.147713 10.437298 10.823041 9.984665 8.630785 35 H 11.652519 12.719927 12.661488 11.509389 10.324750 36 H 6.259329 7.332202 7.326038 6.229547 4.929906 37 H 2.864987 4.196315 5.252465 5.291402 4.307399 38 H 1.085602 2.131526 3.390159 3.874830 3.406350 39 H 2.148431 1.084618 2.157244 3.409451 3.875036 40 H 3.874059 3.409283 2.157190 1.084794 2.148114 41 H 3.394479 3.874889 3.400936 2.148146 1.084550 42 H 8.174295 9.326801 9.460577 8.459168 7.174278 43 H 7.589066 8.846523 9.237376 8.450488 7.126397 31 32 33 34 35 31 C 0.000000 32 H 15.228456 0.000000 33 H 12.844310 4.161564 0.000000 34 H 12.211364 4.901058 3.576083 0.000000 35 H 13.893871 5.349301 6.993944 4.277194 0.000000 36 H 8.639927 6.707440 5.466388 4.527373 5.947143 37 H 6.578659 10.633072 7.211682 7.195000 10.487525 38 H 4.579342 12.404671 9.221604 9.050088 11.899415 39 H 2.669648 14.539214 11.571395 11.253997 13.694853 40 H 2.673071 13.215257 11.380252 10.501610 11.643937 41 H 4.597548 10.796341 8.951979 8.066053 9.443205 42 H 10.780902 4.598408 3.839593 4.489825 6.089366 43 H 10.610420 5.164259 2.776100 4.393138 7.145659 36 37 38 39 40 36 H 0.000000 37 H 5.547849 0.000000 38 H 6.609640 2.182417 0.000000 39 H 8.334496 4.638217 2.457295 0.000000 40 H 6.555476 6.319183 4.959565 4.302782 0.000000 41 H 4.117145 4.793811 4.298069 4.959501 2.483754 42 H 2.731662 6.931928 8.328775 10.250407 8.817200 43 H 3.405819 5.877483 7.522640 9.655744 9.006326 41 42 43 41 H 0.000000 42 H 6.457448 0.000000 43 H 6.640979 1.783354 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): 0.3458577 0.0570047 0.0542748 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 2809.9211616017 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= -0.000005 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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1684 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2912 932. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60468752 A.U. after 4 cycles NFock= 4 Conv=0.71D-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 0.000001171 0.000000381 0.000000763 2 9 0.000001722 -0.000003448 -0.000000490 3 9 -0.000000941 -0.000000427 -0.000000857 4 8 0.000001566 -0.000000408 0.000000738 5 1 0.000001598 -0.000000999 0.000000537 6 7 0.000002503 -0.000000328 0.000001310 7 7 0.000000572 -0.000000196 0.000000474 8 7 0.000001358 0.000000274 0.000000937 9 7 -0.000000564 0.000000542 -0.000000223 10 7 -0.000003419 0.000002218 -0.000001171 11 6 0.000001532 -0.000000414 0.000000694 12 6 0.000001690 0.000000029 0.000001289 13 6 0.000000663 0.000000482 0.000000624 14 6 0.000000605 -0.000000378 0.000000264 15 6 0.000000423 -0.000001081 -0.000000350 16 6 0.000001192 -0.000002013 -0.000000183 17 6 0.000001104 -0.000002636 -0.000000566 18 6 0.000000298 -0.000002673 -0.000001060 19 6 -0.000000436 -0.000002183 -0.000001225 20 6 -0.000000320 -0.000001103 -0.000000680 21 6 -0.000000019 0.000000018 0.000000042 22 6 0.000000041 0.000000251 0.000000038 23 6 0.000000468 0.000000656 0.000000790 24 6 -0.000000340 0.000000822 0.000000130 25 6 -0.000001014 0.000001112 -0.000000110 26 6 -0.000000790 0.000001416 0.000000272 27 6 -0.000001393 0.000001739 -0.000000084 28 6 -0.000002269 0.000001704 -0.000000648 29 6 -0.000002500 0.000001305 -0.000000952 30 6 -0.000001888 0.000001134 -0.000000685 31 6 -0.000002906 0.000001966 -0.000000962 32 1 0.000001496 -0.000000676 0.000000646 33 1 0.000002429 0.000000143 0.000001610 34 1 0.000001833 -0.000001936 0.000000205 35 1 0.000000214 -0.000003388 -0.000001424 36 1 -0.000000697 -0.000000072 -0.000000468 37 1 0.000000870 0.000000875 0.000001068 38 1 -0.000000100 0.000001432 0.000000604 39 1 -0.000001214 0.000001976 0.000000146 40 1 -0.000003166 0.000001304 -0.000001428 41 1 -0.000002042 0.000000787 -0.000000955 42 1 -0.000000097 0.000000721 0.000000307 43 1 0.000000766 0.000001072 0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003448 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000045 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 17 18 19 26 DE= -1.82D-12 DEPred=-4.26D-12 R= 4.27D-01 Trust test= 4.27D-01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00125 0.00375 0.00621 0.00917 0.01138 Eigenvalues --- 0.01222 0.01540 0.01551 0.01661 0.01798 Eigenvalues --- 0.01820 0.01831 0.01996 0.02041 0.02047 Eigenvalues --- 0.02100 0.02119 0.02127 0.02147 0.02169 Eigenvalues --- 0.02173 0.02197 0.02205 0.02212 0.02216 Eigenvalues --- 0.02266 0.02309 0.02319 0.02446 0.02469 Eigenvalues --- 0.02481 0.03376 0.03858 0.04615 0.05151 Eigenvalues --- 0.05533 0.06378 0.06442 0.06980 0.07377 Eigenvalues --- 0.08290 0.08390 0.09326 0.12778 0.14579 Eigenvalues --- 0.15303 0.15719 0.15954 0.15982 0.15993 Eigenvalues --- 0.16004 0.16009 0.16015 0.16041 0.16097 Eigenvalues --- 0.16413 0.17355 0.20374 0.21366 0.22076 Eigenvalues --- 0.22668 0.22934 0.23438 0.23562 0.23730 Eigenvalues --- 0.23891 0.24323 0.24759 0.24827 0.24968 Eigenvalues --- 0.24992 0.25066 0.25202 0.26060 0.26084 Eigenvalues --- 0.26291 0.29005 0.32409 0.33543 0.34115 Eigenvalues --- 0.34271 0.34691 0.34861 0.35038 0.35072 Eigenvalues --- 0.35142 0.35182 0.35308 0.35472 0.35565 Eigenvalues --- 0.35784 0.36204 0.36387 0.37878 0.39338 Eigenvalues --- 0.40098 0.41386 0.41619 0.41716 0.42301 Eigenvalues --- 0.43554 0.43885 0.44574 0.44987 0.45239 Eigenvalues --- 0.46044 0.46403 0.46678 0.46966 0.49223 Eigenvalues --- 0.49856 0.51023 0.51086 0.51499 0.52660 Eigenvalues --- 0.53222 0.53700 0.54572 0.55005 0.55930 Eigenvalues --- 0.59053 0.66059 1.22506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.21867007D-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= 1.24644319D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000261 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 3.38326 0.00000 0.00000 0.00000 0.00000 3.38326 R2 3.20590 0.00000 0.00000 0.00000 0.00000 3.20590 R3 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R4 2.58080 -0.00000 0.00000 -0.00000 -0.00000 2.58080 R5 1.82661 -0.00000 0.00000 -0.00000 -0.00000 1.82661 R6 2.68155 -0.00000 0.00000 -0.00000 -0.00000 2.68155 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.49519 0.00000 0.00000 0.00000 0.00000 2.49519 R9 2.57326 -0.00000 0.00000 -0.00000 -0.00000 2.57326 R10 2.50333 0.00000 0.00000 0.00000 0.00000 2.50333 R11 2.55507 -0.00000 0.00000 0.00000 0.00000 2.55507 R12 2.72411 -0.00000 0.00000 -0.00000 -0.00000 2.72411 R13 2.53632 0.00000 0.00000 0.00000 0.00000 2.53632 R14 2.54283 0.00000 0.00000 0.00000 0.00000 2.54283 R15 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 R16 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.92820 -0.00000 0.00000 -0.00000 -0.00000 2.92820 R19 2.05742 -0.00000 0.00000 -0.00000 -0.00000 2.05742 R20 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R21 2.95313 0.00000 0.00000 0.00000 0.00000 2.95313 R22 2.78882 0.00000 0.00000 0.00000 0.00000 2.78882 R23 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R24 2.63560 -0.00000 0.00000 -0.00000 -0.00000 2.63560 R25 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R26 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R27 2.64138 -0.00000 0.00000 -0.00000 -0.00000 2.64138 R28 2.59562 -0.00000 0.00000 -0.00000 -0.00000 2.59562 R29 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R30 2.58195 -0.00000 0.00000 -0.00000 -0.00000 2.58195 R31 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R32 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R33 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R34 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R35 2.76989 0.00000 0.00000 0.00000 0.00000 2.76989 R36 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R39 2.05149 0.00000 0.00000 0.00000 0.00000 2.05149 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R42 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R43 2.69311 -0.00000 0.00000 -0.00000 -0.00000 2.69311 R44 2.61571 -0.00000 0.00000 -0.00000 -0.00000 2.61571 R45 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R46 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 A1 1.54809 0.00000 0.00000 0.00000 0.00000 1.54809 A2 1.88784 -0.00000 0.00000 -0.00000 -0.00000 1.88784 A3 1.78214 0.00000 0.00000 0.00000 0.00000 1.78214 A4 1.77373 0.00000 0.00000 0.00000 0.00000 1.77373 A5 1.91525 -0.00000 0.00000 -0.00000 -0.00000 1.91525 A6 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A7 2.25806 -0.00000 0.00000 -0.00000 -0.00000 2.25806 A8 1.95551 0.00000 0.00000 0.00000 0.00000 1.95551 A9 2.02341 -0.00000 0.00000 -0.00000 -0.00000 2.02341 A10 2.14607 0.00000 0.00000 0.00000 0.00000 2.14607 A11 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A12 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A13 2.21750 -0.00000 0.00000 -0.00000 -0.00000 2.21750 A14 2.13560 -0.00000 0.00000 0.00000 0.00000 2.13560 A15 1.94782 -0.00000 0.00000 -0.00000 -0.00000 1.94782 A16 1.88032 0.00000 0.00000 0.00000 0.00000 1.88032 A17 1.91362 0.00000 0.00000 0.00000 0.00000 1.91362 A18 1.92517 0.00000 0.00000 -0.00000 -0.00000 1.92517 A19 1.88393 0.00000 0.00000 -0.00000 -0.00000 1.88393 A20 1.91303 -0.00000 0.00000 0.00000 0.00000 1.91303 A21 1.81950 -0.00000 0.00000 -0.00000 -0.00000 1.81950 A22 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A23 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A24 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A25 1.94173 0.00000 0.00000 0.00000 0.00000 1.94173 A26 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A27 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A28 2.11363 -0.00000 0.00000 -0.00000 -0.00000 2.11363 A29 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A30 2.08288 -0.00000 0.00000 -0.00000 -0.00000 2.08288 A31 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A32 2.07530 -0.00000 0.00000 -0.00000 -0.00000 2.07530 A33 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 A34 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A35 2.12478 0.00000 0.00000 -0.00000 -0.00000 2.12478 A36 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 A37 2.07904 0.00000 0.00000 0.00000 0.00000 2.07904 A38 2.15635 0.00000 0.00000 0.00000 0.00000 2.15635 A39 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A40 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A41 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A42 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A43 2.23417 0.00000 0.00000 0.00000 0.00000 2.23417 A44 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04399 A45 2.00487 -0.00000 0.00000 -0.00000 -0.00000 2.00487 A46 1.96518 -0.00000 0.00000 -0.00000 -0.00000 1.96518 A47 2.18486 0.00000 0.00000 0.00000 0.00000 2.18486 A48 2.13180 -0.00000 0.00000 -0.00000 -0.00000 2.13180 A49 1.95041 -0.00000 0.00000 -0.00000 -0.00000 1.95041 A50 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A51 2.23310 0.00000 0.00000 0.00000 0.00000 2.23310 A52 2.00542 -0.00000 0.00000 0.00000 0.00000 2.00542 A53 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A54 2.18366 -0.00000 0.00000 -0.00000 -0.00000 2.18366 A55 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A56 2.08573 0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A58 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A59 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A60 2.07336 0.00000 0.00000 0.00000 0.00000 2.07336 A61 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A62 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A63 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A64 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A65 2.09479 -0.00000 0.00000 0.00000 0.00000 2.09479 A66 2.09811 -0.00000 0.00000 0.00000 0.00000 2.09811 A67 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A68 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A69 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A70 2.10761 -0.00000 0.00000 -0.00000 -0.00000 2.10761 A71 2.07304 -0.00000 0.00000 -0.00000 -0.00000 2.07304 A72 2.10254 0.00000 0.00000 0.00000 0.00000 2.10254 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01361 D2 3.07302 0.00000 0.00000 0.00000 0.00000 3.07302 D3 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D4 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D5 -2.98204 0.00000 0.00000 0.00000 0.00000 -2.98204 D6 -0.94130 -0.00000 0.00000 -0.00000 -0.00000 -0.94130 D7 1.19911 0.00000 0.00000 0.00000 0.00000 1.19912 D8 0.00409 0.00000 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-3.11673 D63 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12399 D64 0.06577 -0.00000 0.00000 -0.00000 -0.00000 0.06577 D65 0.06528 0.00000 0.00000 0.00000 0.00000 0.06528 D66 -3.02815 -0.00000 0.00000 -0.00000 -0.00000 -3.02815 D67 -0.03049 -0.00000 0.00000 -0.00000 -0.00000 -0.03049 D68 3.06061 -0.00000 0.00000 -0.00000 -0.00000 3.06061 D69 3.04713 -0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.02756 0.00000 0.00000 0.00000 0.00000 -0.02756 D71 0.03833 0.00000 0.00000 0.00000 0.00000 0.03833 D72 3.11999 0.00000 0.00000 0.00000 0.00000 3.11999 D73 -3.08345 0.00000 0.00000 0.00000 0.00000 -3.08345 D74 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D75 0.00518 0.00000 0.00000 0.00000 0.00000 0.00518 D76 3.13963 0.00000 0.00000 0.00000 0.00000 3.13964 D77 -3.12626 -0.00000 0.00000 -0.00000 -0.00000 -3.12626 D78 0.00820 -0.00000 0.00000 -0.00000 -0.00000 0.00820 D79 -3.10486 -0.00000 0.00000 -0.00000 -0.00000 -3.10487 D80 0.03489 -0.00000 0.00000 -0.00000 -0.00000 0.03489 D81 0.04420 -0.00000 0.00000 -0.00000 -0.00000 0.04420 D82 -3.09923 -0.00000 0.00000 -0.00000 -0.00000 -3.09923 D83 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D84 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D85 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D86 -3.13591 -0.00000 0.00000 -0.00000 -0.00000 -3.13591 D87 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D88 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D89 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D90 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D91 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D93 3.13685 0.00000 0.00000 0.00000 0.00000 3.13685 D94 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D95 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D96 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D99 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D102 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D105 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D106 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.209225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201942 5.351364 7.781598 2 9 0 0.040779 7.360698 1.083898 3 9 0 2.842383 10.170582 4.825782 4 8 0 2.578178 5.935188 5.057303 5 1 0 1.626893 5.763918 5.063651 6 7 0 4.922034 6.181457 1.627545 7 7 0 4.781660 8.222247 2.627061 8 7 0 4.642848 7.223068 3.541734 9 7 0 1.785189 7.729978 8.792458 10 7 0 0.048985 9.112025 16.070440 11 6 0 4.949761 7.536619 1.506127 12 6 0 4.716211 6.023512 2.922202 13 6 0 4.292371 7.527641 4.906443 14 6 0 2.776119 7.336399 5.162306 15 6 0 1.980111 8.100404 4.055601 16 6 0 1.297666 7.382744 3.071683 17 6 0 0.700666 8.067135 2.021116 18 6 0 0.721762 9.462727 1.946280 19 6 0 1.426756 10.134292 2.915095 20 6 0 2.058713 9.488055 3.939695 21 6 0 2.388061 7.853546 6.488917 22 6 0 2.105115 7.132964 7.633745 23 6 0 1.822572 5.506068 9.427872 24 6 0 1.637170 6.843053 9.793511 25 6 0 1.297855 7.309333 11.141065 26 6 0 1.178300 6.418904 12.218172 27 6 0 0.857370 6.876878 13.484735 28 6 0 0.648764 8.247882 13.699635 29 6 0 0.767286 9.147078 12.628398 30 6 0 1.088446 8.678307 11.366237 31 6 0 0.319154 8.723452 15.002014 32 1 0 5.107559 8.039498 0.562162 33 1 0 4.617102 5.089726 3.456452 34 1 0 1.274043 6.299813 3.071733 35 1 0 0.151254 9.959779 1.164279 36 1 0 2.329308 8.930892 6.601740 37 1 0 1.742103 4.628019 10.054146 38 1 0 1.340398 5.355448 12.072171 39 1 0 0.767260 6.183283 14.313711 40 1 0 0.606140 10.206550 12.796709 41 1 0 1.182773 9.365035 10.532117 42 1 0 4.581122 8.559269 5.100671 43 1 0 4.834818 6.861168 5.582793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318965 0.000000 3 F 5.689630 5.454002 0.000000 4 O 2.811439 4.925284 4.249938 0.000000 5 H 2.808580 4.572079 4.577411 0.966600 0.000000 6 N 6.779404 5.051021 5.519673 4.161436 4.779029 7 N 6.439423 5.059602 3.520110 3.999005 4.683258 8 N 5.238106 5.219094 3.684874 2.866783 3.679855 9 N 2.617886 7.912094 4.775848 4.219181 4.218347 10 N 9.353219 15.088528 11.634688 11.737900 11.612451 11 C 7.190784 4.930246 4.732749 4.560683 5.180723 12 C 5.512446 5.198759 4.932853 3.022853 3.767900 13 C 4.168045 5.719769 3.015644 2.344595 3.200032 14 C 3.336276 4.910814 2.854862 1.419013 1.950166 15 C 4.635676 3.624803 2.371145 2.459522 2.569065 16 C 5.208409 2.351923 3.638002 2.770887 2.587841 17 C 6.543118 1.346433 4.108235 4.157965 3.926795 18 C 7.290074 2.371911 3.645494 5.056508 4.921225 19 C 6.867326 3.600978 2.378243 4.852556 4.874066 20 C 5.647384 4.093077 1.365699 3.760552 3.913942 21 C 2.822513 5.913279 2.888094 2.401200 2.641459 22 C 1.790345 6.871233 4.201827 2.880366 2.950994 23 C 1.696489 8.731343 6.631512 4.456115 4.376209 24 C 2.567469 8.869825 6.099453 4.913389 4.851414 25 C 3.992122 10.135556 7.103177 6.367077 6.279454 26 C 4.676609 11.231785 8.455276 7.312434 7.198431 27 C 6.054819 12.437108 9.474504 8.652720 8.529097 28 C 6.769442 12.661499 9.340985 9.152109 9.039194 29 C 6.321167 11.704463 8.138453 8.421226 8.331272 30 C 5.015782 10.419223 6.934028 7.038939 6.964638 31 C 8.188423 13.987442 10.583788 10.572364 10.451798 32 H 8.233404 5.138603 5.277404 5.570653 6.128352 33 H 4.960680 5.632856 5.553359 2.726672 3.461065 34 H 4.893198 2.568639 4.529817 2.403374 2.092708 35 H 8.320561 2.602669 4.548980 6.102698 5.915054 36 H 3.771115 6.176525 2.225783 3.379566 3.590101 37 H 2.428817 9.530341 7.698469 5.232223 5.119432 38 H 4.376219 11.245096 8.829022 7.146788 7.026257 39 H 6.739354 13.301956 10.498833 9.435150 9.299379 40 H 7.160360 12.066833 8.278754 9.057145 8.976587 41 H 4.971279 9.725757 5.997122 6.609432 6.562728 42 H 4.810252 6.179463 2.386443 3.301434 4.067287 43 H 3.747838 6.593360 3.936380 2.495196 3.429905 6 7 8 9 10 6 N 0.000000 7 N 2.276744 0.000000 8 N 2.197047 1.361710 0.000000 9 N 7.973311 6.872647 5.999440 0.000000 10 N 15.521986 14.279858 13.477397 7.608777 0.000000 11 C 1.360872 1.324703 2.082355 7.946226 15.447288 12 C 1.320396 2.219420 1.352086 6.779589 14.289789 13 C 3.599980 2.432583 1.441538 4.629041 12.047881 14 C 4.293411 3.351774 2.474627 3.783497 11.383211 15 C 4.269979 3.147101 2.850254 4.755315 12.211019 16 C 4.082238 3.611187 3.381818 5.752001 13.172597 17 C 4.640111 4.128649 4.308774 6.865926 14.103191 18 C 5.339533 4.299421 4.789203 7.141670 14.144523 19 C 5.431359 3.872242 4.383053 6.360235 13.266740 20 C 4.947548 3.277150 3.459233 5.168651 12.301845 21 C 5.731478 4.558419 3.763969 2.384328 9.942868 22 C 6.701853 5.780771 4.815887 1.342161 8.906300 23 C 8.420684 7.898409 6.748976 2.313207 7.763520 24 C 8.826723 7.946571 6.947175 1.345606 6.860787 25 C 10.242746 9.244381 8.303389 2.435240 5.395193 26 C 11.235359 10.403156 9.377119 3.717895 4.834069 27 C 12.553806 11.623216 10.644856 4.858610 3.512156 28 C 12.971750 11.818772 10.962934 5.063603 2.593684 29 C 12.127473 10.816527 10.064257 4.214112 3.516367 30 C 10.759776 9.498474 8.716327 2.830039 4.837160 31 C 14.370965 13.164521 12.340320 6.457154 1.168553 32 H 2.149832 2.098432 3.124157 8.880975 16.347666 33 H 2.151688 3.244635 2.135201 6.592695 14.005687 34 H 3.925242 4.024533 3.524508 5.918897 13.355737 35 H 6.103333 5.157461 5.772027 8.113623 14.930599 36 H 6.246938 4.723799 4.199140 2.556854 9.741096 37 H 9.139624 8.793121 7.586838 3.349010 7.692123 38 H 11.072516 10.453273 9.336088 4.073420 5.636114 39 H 13.349192 12.523999 11.495078 5.823459 3.489921 40 H 12.632440 11.171131 10.528568 4.853617 3.496530 41 H 10.169003 8.760585 8.088609 2.462260 5.658844 42 H 4.222891 2.504505 2.054149 4.704706 11.881988 43 H 4.014174 3.254491 2.081765 4.511876 11.745693 11 12 13 14 15 11 C 0.000000 12 C 2.085498 0.000000 13 C 3.463291 2.525719 0.000000 14 C 4.258221 3.241249 1.549536 0.000000 15 C 3.954300 3.617224 2.529533 1.562731 0.000000 16 C 3.976486 3.681889 3.515054 2.560992 1.396017 17 C 4.312942 4.594883 4.638590 3.835174 2.403584 18 C 4.666862 5.360619 5.025572 4.368579 2.808666 19 C 4.598332 5.264891 4.355669 3.833920 2.396593 20 C 4.253059 4.483374 3.125229 2.576640 1.394699 21 C 5.611679 4.635813 2.497366 1.475780 2.479595 22 C 6.767765 5.499758 3.518243 2.568976 3.708730 23 C 8.755369 7.138952 5.534437 4.738609 5.967973 24 C 8.951817 7.574103 5.603766 4.794649 5.884060 25 C 10.306314 8.993788 6.919921 6.158860 7.162058 26 C 11.411446 9.954306 8.024220 7.292466 8.372449 27 C 12.675565 11.277676 9.263359 8.553103 9.574243 28 C 12.949366 11.732221 9.545410 8.845475 9.736613 29 C 11.991313 10.934392 8.641608 7.940812 8.721200 30 C 10.650586 9.566104 7.301925 6.567931 7.387452 31 C 14.317473 13.135663 10.914988 10.236231 11.089225 32 H 1.081138 3.128440 4.449641 5.204929 4.689217 33 H 3.146699 1.080372 2.855057 3.368486 4.046836 34 H 4.182309 3.456475 3.739523 2.775111 2.169944 35 H 5.386486 6.278799 6.088345 5.454930 3.893808 36 H 5.897121 5.262049 2.949028 2.194087 2.700829 37 H 9.582152 7.852219 6.435101 5.686353 6.935175 38 H 11.376567 9.775702 8.048616 7.330190 8.497612 39 H 13.541012 12.057620 10.135600 9.439989 10.505959 40 H 12.388414 11.484615 9.111595 8.439827 9.095638 41 H 9.949964 9.031155 6.685344 5.957263 6.646826 42 H 3.755323 3.345750 1.088741 2.181111 2.840420 43 H 4.133841 2.791859 1.093565 2.154274 3.466608 16 17 18 19 20 16 C 0.000000 17 C 1.388701 0.000000 18 C 2.434035 1.397756 0.000000 19 C 2.759023 2.366336 1.373543 0.000000 20 C 2.401036 2.746680 2.400371 1.366307 0.000000 21 C 3.617749 4.780604 5.099174 4.347196 3.046084 22 C 4.639695 5.860610 6.299898 5.633276 4.381166 23 C 6.648202 7.916930 8.534704 7.999587 6.784694 24 C 6.752000 7.923733 8.323443 7.628181 6.437461 25 C 8.069717 9.170844 9.461135 8.698482 7.562108 26 C 9.197907 10.340442 10.723108 10.020632 8.872880 27 C 10.434625 11.526310 11.825436 11.074846 9.968413 28 C 10.682832 11.680033 11.816198 10.975887 9.938934 29 C 9.732676 10.662324 10.686878 9.785589 8.790769 30 C 8.397731 9.373110 9.459671 8.582316 7.533302 31 C 12.045239 13.003077 13.082844 12.219282 11.224330 32 H 4.609155 4.642200 4.814206 4.844870 4.775092 33 H 4.052732 5.124805 6.047928 5.993248 5.111181 34 H 1.083188 2.134475 3.402305 3.840715 3.396167 35 H 3.404932 2.148983 1.088148 2.173182 3.400567 36 H 3.990283 4.937679 4.953824 3.981724 2.733156 37 H 7.519363 8.800095 9.494893 9.021338 7.817078 38 H 9.226079 10.430063 10.944685 10.329417 9.150497 39 H 11.318270 12.436286 12.794928 12.081963 10.964013 40 H 10.150282 10.986330 10.876510 9.915893 9.004050 41 H 7.720152 8.622882 8.598760 7.659654 6.651498 42 H 4.035107 4.978333 5.065677 4.148188 2.927979 43 H 4.369115 5.588481 6.075325 5.426310 4.160177 21 22 23 24 25 21 C 0.000000 22 C 1.382001 0.000000 23 C 3.803667 2.438343 0.000000 24 C 3.536280 2.228814 1.398426 0.000000 25 C 4.809075 3.603342 2.542071 1.465761 0.000000 26 C 6.028770 4.731368 3.005683 2.503885 1.402610 27 C 7.227611 5.988032 4.389632 3.772845 2.423598 28 C 7.427995 6.337115 5.209926 4.267118 2.801512 29 C 6.480229 5.549145 4.961245 3.755238 2.423008 30 C 5.114439 4.165718 3.789368 2.478452 1.403084 31 C 8.803972 7.746657 6.609303 5.692237 4.226643 32 H 6.523548 7.735874 9.788270 9.934429 11.267661 33 H 4.669386 5.285326 6.606103 7.218897 8.660101 34 H 3.915645 4.711345 6.428952 6.753464 8.132271 35 H 6.147463 7.325466 9.534979 9.294385 10.386329 36 H 1.084830 2.085148 4.469141 3.876278 4.929383 37 H 4.850994 3.502123 1.081510 2.232782 2.927149 38 H 6.205708 4.841899 2.692117 2.737395 2.164818 39 H 8.163588 6.878495 5.044177 4.650187 3.408108 40 H 6.964202 6.192743 5.909594 4.625509 3.407857 41 H 4.481604 3.772720 4.064520 2.666910 2.147084 42 H 2.689757 3.818563 5.971290 5.799569 6.987743 43 H 2.791505 3.425136 5.068980 5.287290 6.603436 26 27 28 29 30 26 C 0.000000 27 C 1.384528 0.000000 28 C 2.412531 1.403336 0.000000 29 C 2.789292 2.428010 1.403619 0.000000 30 C 2.416355 2.790444 2.413158 1.384175 0.000000 31 C 3.714681 2.449826 1.425132 2.452413 3.716546 32 H 12.406771 13.653156 13.875066 12.870849 11.545102 33 H 9.505777 10.857990 11.429980 10.742801 9.375182 34 H 9.147715 10.437300 10.823043 9.984667 8.630787 35 H 11.652518 12.719926 12.661487 11.509388 10.324750 36 H 6.259329 7.332202 7.326038 6.229547 4.929905 37 H 2.864987 4.196315 5.252466 5.291402 4.307400 38 H 1.085602 2.131526 3.390159 3.874830 3.406350 39 H 2.148431 1.084618 2.157244 3.409451 3.875036 40 H 3.874059 3.409283 2.157190 1.084794 2.148114 41 H 3.394479 3.874889 3.400936 2.148146 1.084550 42 H 8.174300 9.326805 9.460580 8.459169 7.174279 43 H 7.589070 8.846526 9.237378 8.450489 7.126397 31 32 33 34 35 31 C 0.000000 32 H 15.228458 0.000000 33 H 12.844311 4.161564 0.000000 34 H 12.211366 4.901051 3.576083 0.000000 35 H 13.893869 5.349297 6.993946 4.277194 0.000000 36 H 8.639927 6.707441 5.466388 4.527374 5.947144 37 H 6.578659 10.633073 7.211682 7.195003 10.487526 38 H 4.579342 12.404674 9.221605 9.050089 11.899414 39 H 2.669648 14.539216 11.571396 11.253998 13.694851 40 H 2.673071 13.215257 11.380251 10.501612 11.643937 41 H 4.597548 10.796341 8.951978 8.066055 9.443206 42 H 10.780905 4.598408 3.839593 4.489823 6.089363 43 H 10.610422 5.164260 2.776099 4.393138 7.145658 36 37 38 39 40 36 H 0.000000 37 H 5.547849 0.000000 38 H 6.609641 2.182417 0.000000 39 H 8.334497 4.638217 2.457295 0.000000 40 H 6.555475 6.319183 4.959565 4.302782 0.000000 41 H 4.117144 4.793811 4.298069 4.959501 2.483754 42 H 2.731662 6.931931 8.328780 10.250412 8.817200 43 H 3.405818 5.877486 7.522645 9.655749 9.006325 41 42 43 41 H 0.000000 42 H 6.457448 0.000000 43 H 6.640978 1.783354 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): 0.3458578 0.0570047 0.0542748 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 2809.9211773385 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1904 40. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2673 2479. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60468752 A.U. after 5 cycles NFock= 5 Conv=0.30D-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 0.000001035 0.000000357 0.000000881 2 9 0.000001745 -0.000003479 -0.000000518 3 9 -0.000000957 -0.000000367 -0.000000743 4 8 0.000001446 -0.000000445 0.000000745 5 1 0.000001571 -0.000001031 0.000000541 6 7 0.000002138 -0.000000423 0.000001261 7 7 0.000000940 -0.000000044 0.000000547 8 7 0.000001024 0.000000200 0.000000686 9 7 -0.000000634 0.000000482 -0.000000076 10 7 -0.000003422 0.000002217 -0.000001170 11 6 0.000001522 -0.000000386 0.000000849 12 6 0.000002243 -0.000000012 0.000001378 13 6 0.000000593 0.000000529 0.000000566 14 6 0.000000590 -0.000000321 0.000000272 15 6 0.000000526 -0.000001273 -0.000000193 16 6 0.000001155 -0.000001995 -0.000000161 17 6 0.000001060 -0.000002718 -0.000000561 18 6 0.000000234 -0.000002749 -0.000001143 19 6 -0.000000421 -0.000001842 -0.000001170 20 6 -0.000000241 -0.000001180 -0.000000754 21 6 -0.000000045 -0.000000040 -0.000000041 22 6 0.000000094 0.000000179 0.000000205 23 6 0.000000563 0.000000782 0.000000675 24 6 -0.000000350 0.000000785 0.000000078 25 6 -0.000000997 0.000001084 -0.000000139 26 6 -0.000000773 0.000001426 0.000000151 27 6 -0.000001390 0.000001709 -0.000000114 28 6 -0.000002253 0.000001662 -0.000000682 29 6 -0.000002496 0.000001350 -0.000000979 30 6 -0.000001865 0.000001031 -0.000000725 31 6 -0.000002917 0.000001991 -0.000000911 32 1 0.000001481 -0.000000658 0.000000629 33 1 0.000002438 0.000000132 0.000001620 34 1 0.000001815 -0.000002004 0.000000265 35 1 0.000000182 -0.000003355 -0.000001468 36 1 -0.000000717 0.000000015 -0.000000460 37 1 0.000000890 0.000000988 0.000000965 38 1 -0.000000109 0.000001494 0.000000620 39 1 -0.000001211 0.000001984 0.000000142 40 1 -0.000003172 0.000001317 -0.000001421 41 1 -0.000002051 0.000000792 -0.000000938 42 1 -0.000000055 0.000000750 0.000000307 43 1 0.000000792 0.000001065 0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003479 RMS 0.000001280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000029 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 17 18 19 27 DE= -2.64D-11 DEPred=-2.21D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00125 0.00376 0.00620 0.00920 0.01135 Eigenvalues --- 0.01214 0.01540 0.01550 0.01656 0.01798 Eigenvalues --- 0.01820 0.01831 0.01996 0.02041 0.02047 Eigenvalues --- 0.02100 0.02119 0.02127 0.02144 0.02169 Eigenvalues --- 0.02173 0.02197 0.02205 0.02212 0.02217 Eigenvalues --- 0.02266 0.02309 0.02318 0.02446 0.02470 Eigenvalues --- 0.02483 0.03398 0.03854 0.04634 0.05161 Eigenvalues --- 0.05533 0.06395 0.06436 0.06990 0.07358 Eigenvalues --- 0.08289 0.08384 0.09334 0.12776 0.14541 Eigenvalues --- 0.15298 0.15735 0.15952 0.15981 0.15994 Eigenvalues --- 0.16004 0.16009 0.16016 0.16041 0.16093 Eigenvalues --- 0.16390 0.17368 0.20358 0.21388 0.22079 Eigenvalues --- 0.22709 0.22931 0.23416 0.23568 0.23724 Eigenvalues --- 0.23884 0.24306 0.24763 0.24845 0.24967 Eigenvalues --- 0.24996 0.25086 0.25203 0.26061 0.26087 Eigenvalues --- 0.26285 0.29094 0.32446 0.33554 0.34107 Eigenvalues --- 0.34283 0.34692 0.34864 0.35038 0.35071 Eigenvalues --- 0.35143 0.35185 0.35310 0.35496 0.35555 Eigenvalues --- 0.35794 0.36197 0.36434 0.37876 0.39331 Eigenvalues --- 0.40110 0.41386 0.41646 0.41732 0.42298 Eigenvalues --- 0.43534 0.43882 0.44566 0.45009 0.45254 Eigenvalues --- 0.46047 0.46374 0.46674 0.46922 0.49186 Eigenvalues --- 0.49877 0.51035 0.51080 0.51473 0.52669 Eigenvalues --- 0.53221 0.53776 0.54563 0.54988 0.55904 Eigenvalues --- 0.59064 0.65998 1.22502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-9.71185397D-13. 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= 1.24849849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000131 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 3.38326 -0.00000 0.00000 -0.00000 -0.00000 3.38326 R2 3.20590 -0.00000 0.00000 -0.00000 -0.00000 3.20590 R3 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R4 2.58080 0.00000 0.00000 0.00000 0.00000 2.58080 R5 1.82661 0.00000 0.00000 0.00000 0.00000 1.82661 R6 2.68155 0.00000 0.00000 0.00000 0.00000 2.68155 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.49519 -0.00000 0.00000 0.00000 0.00000 2.49519 R9 2.57326 -0.00000 0.00000 -0.00000 -0.00000 2.57326 R10 2.50333 -0.00000 0.00000 -0.00000 -0.00000 2.50333 R11 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R12 2.72411 0.00000 0.00000 0.00000 0.00000 2.72411 R13 2.53632 -0.00000 0.00000 0.00000 0.00000 2.53632 R14 2.54283 -0.00000 0.00000 -0.00000 -0.00000 2.54283 R15 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 R16 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.92820 0.00000 0.00000 0.00000 0.00000 2.92820 R19 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R20 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R21 2.95313 -0.00000 0.00000 -0.00000 -0.00000 2.95313 R22 2.78882 -0.00000 0.00000 -0.00000 -0.00000 2.78882 R23 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R24 2.63560 0.00000 0.00000 0.00000 0.00000 2.63560 R25 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.64138 0.00000 0.00000 0.00000 0.00000 2.64138 R28 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R29 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R30 2.58195 0.00000 0.00000 0.00000 0.00000 2.58195 R31 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R32 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R33 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R34 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R35 2.76989 -0.00000 0.00000 -0.00000 -0.00000 2.76989 R36 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R39 2.05149 -0.00000 0.00000 -0.00000 -0.00000 2.05149 R40 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R41 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R42 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R43 2.69311 0.00000 0.00000 0.00000 0.00000 2.69311 R44 2.61571 -0.00000 0.00000 0.00000 0.00000 2.61571 R45 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R46 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 A1 1.54809 -0.00000 0.00000 -0.00000 -0.00000 1.54809 A2 1.88784 0.00000 0.00000 0.00000 0.00000 1.88784 A3 1.78214 -0.00000 0.00000 -0.00000 -0.00000 1.78214 A4 1.77373 -0.00000 0.00000 -0.00000 -0.00000 1.77373 A5 1.91525 0.00000 0.00000 0.00000 0.00000 1.91525 A6 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A7 2.25806 -0.00000 0.00000 -0.00000 -0.00000 2.25806 A8 1.95551 -0.00000 0.00000 -0.00000 -0.00000 1.95551 A9 2.02341 0.00000 0.00000 0.00000 0.00000 2.02341 A10 2.14607 -0.00000 0.00000 -0.00000 -0.00000 2.14607 A11 2.11367 -0.00000 0.00000 -0.00000 -0.00000 2.11367 A12 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A13 2.21750 0.00000 0.00000 0.00000 0.00000 2.21750 A14 2.13560 0.00000 0.00000 0.00000 0.00000 2.13560 A15 1.94782 0.00000 0.00000 0.00000 0.00000 1.94782 A16 1.88032 -0.00000 0.00000 -0.00000 -0.00000 1.88032 A17 1.91362 -0.00000 0.00000 -0.00000 -0.00000 1.91362 A18 1.92517 -0.00000 0.00000 0.00000 0.00000 1.92517 A19 1.88393 -0.00000 0.00000 -0.00000 -0.00000 1.88393 A20 1.91303 0.00000 0.00000 -0.00000 -0.00000 1.91303 A21 1.81950 0.00000 0.00000 0.00000 0.00000 1.81950 A22 1.93831 -0.00000 0.00000 -0.00000 -0.00000 1.93831 A23 1.95613 0.00000 0.00000 -0.00000 -0.00000 1.95613 A24 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A25 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A26 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A27 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A28 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A29 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A30 2.08288 -0.00000 0.00000 -0.00000 -0.00000 2.08288 A31 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A32 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 A33 2.06998 -0.00000 0.00000 -0.00000 -0.00000 2.06998 A34 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A35 2.12478 0.00000 0.00000 0.00000 0.00000 2.12478 A36 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 A37 2.07904 -0.00000 0.00000 -0.00000 -0.00000 2.07904 A38 2.15635 -0.00000 0.00000 -0.00000 -0.00000 2.15635 A39 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A40 2.06651 0.00000 0.00000 -0.00000 -0.00000 2.06651 A41 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A42 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A43 2.23417 -0.00000 0.00000 -0.00000 -0.00000 2.23417 A44 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 A45 2.00487 0.00000 0.00000 0.00000 0.00000 2.00487 A46 1.96518 0.00000 0.00000 0.00000 0.00000 1.96518 A47 2.18486 -0.00000 0.00000 -0.00000 -0.00000 2.18486 A48 2.13180 -0.00000 0.00000 -0.00000 -0.00000 2.13180 A49 1.95041 0.00000 0.00000 0.00000 0.00000 1.95041 A50 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A51 2.23310 -0.00000 0.00000 -0.00000 -0.00000 2.23310 A52 2.00542 0.00000 0.00000 0.00000 0.00000 2.00542 A53 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A54 2.18366 -0.00000 0.00000 0.00000 0.00000 2.18366 A55 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A58 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A59 2.10120 -0.00000 0.00000 0.00000 0.00000 2.10120 A60 2.07336 0.00000 0.00000 0.00000 0.00000 2.07336 A61 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A62 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A63 2.08904 -0.00000 0.00000 0.00000 0.00000 2.08904 A64 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A65 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A66 2.09811 -0.00000 0.00000 -0.00000 -0.00000 2.09811 A67 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A68 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A69 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A70 2.10761 -0.00000 0.00000 -0.00000 -0.00000 2.10761 A71 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 A72 2.10254 -0.00000 0.00000 -0.00000 -0.00000 2.10254 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 -0.01361 -0.00000 0.00000 -0.00000 -0.00000 -0.01361 D2 3.07302 -0.00000 0.00000 -0.00000 -0.00000 3.07302 D3 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D4 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 D5 -2.98204 -0.00000 0.00000 0.00000 0.00000 -2.98204 D6 -0.94130 0.00000 0.00000 0.00000 0.00000 -0.94130 D7 1.19912 -0.00000 0.00000 0.00000 0.00000 1.19912 D8 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D9 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D10 -0.01336 0.00000 0.00000 0.00000 0.00000 -0.01335 D11 3.13161 0.00000 0.00000 -0.00000 -0.00000 3.13161 D12 -0.01452 0.00000 0.00000 0.00000 0.00000 -0.01451 D13 -3.02584 0.00000 0.00000 0.00000 0.00000 -3.02584 D14 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D15 -3.12546 -0.00000 0.00000 -0.00000 -0.00000 -3.12546 D16 0.01857 -0.00000 0.00000 -0.00000 -0.00000 0.01857 D17 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D18 3.01467 -0.00000 0.00000 -0.00000 -0.00000 3.01466 D19 -0.13012 0.00000 0.00000 0.00000 0.00000 -0.13012 D20 1.71474 0.00000 0.00000 0.00000 0.00000 1.71474 D21 -0.40112 0.00000 0.00000 0.00000 0.00000 -0.40112 D22 -2.48199 0.00000 0.00000 0.00000 0.00000 -2.48199 D23 -1.26800 -0.00000 0.00000 -0.00000 -0.00000 -1.26800 D24 2.89933 -0.00000 0.00000 -0.00000 -0.00000 2.89933 D25 0.81845 -0.00000 0.00000 -0.00000 -0.00000 0.81845 D26 0.01902 0.00000 0.00000 0.00000 0.00000 0.01902 D27 -3.06952 0.00000 0.00000 0.00000 0.00000 -3.06952 D28 -0.01582 -0.00000 0.00000 -0.00000 -0.00000 -0.01583 D29 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D30 1.18944 -0.00000 0.00000 0.00000 0.00000 1.18944 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87923 D32 -2.98209 -0.00000 0.00000 0.00000 0.00000 -2.98209 D33 -3.00416 0.00000 0.00000 0.00000 0.00000 -3.00416 D34 1.21035 0.00000 0.00000 0.00000 0.00000 1.21035 D35 -0.89251 0.00000 0.00000 0.00000 0.00000 -0.89250 D36 -0.91448 -0.00000 0.00000 0.00000 0.00000 -0.91448 D37 -2.98316 0.00000 0.00000 0.00000 0.00000 -2.98316 D38 1.19717 0.00000 0.00000 0.00000 0.00000 1.19717 D39 -0.09203 -0.00000 0.00000 0.00000 0.00000 -0.09203 D40 -3.10638 -0.00000 0.00000 -0.00000 -0.00000 -3.10638 D41 1.90021 0.00000 0.00000 0.00000 0.00000 1.90021 D42 -1.11414 0.00000 0.00000 0.00000 0.00000 -1.11414 D43 -2.25974 0.00000 0.00000 0.00000 0.00000 -2.25973 D44 1.00910 -0.00000 0.00000 0.00000 0.00000 1.00910 D45 0.21347 0.00000 0.00000 0.00000 0.00000 0.21347 D46 -2.94832 0.00000 0.00000 0.00000 0.00000 -2.94832 D47 -1.81600 -0.00000 0.00000 -0.00000 -0.00000 -1.81600 D48 1.30539 -0.00000 0.00000 -0.00000 -0.00000 1.30539 D49 2.37070 -0.00000 0.00000 -0.00000 -0.00000 2.37070 D50 -0.79109 -0.00000 0.00000 -0.00000 -0.00000 -0.79109 D51 -3.03489 -0.00000 0.00000 -0.00000 -0.00000 -3.03489 D52 0.03829 -0.00000 0.00000 -0.00000 -0.00000 0.03829 D53 -0.01752 0.00000 0.00000 0.00000 0.00000 -0.01752 D54 3.05566 0.00000 0.00000 0.00000 0.00000 3.05566 D55 -0.00901 -0.00000 0.00000 -0.00000 -0.00000 -0.00901 D56 3.06742 0.00000 0.00000 0.00000 0.00000 3.06742 D57 -3.02470 -0.00000 0.00000 -0.00000 -0.00000 -3.02470 D58 0.05173 0.00000 0.00000 -0.00000 -0.00000 0.05173 D59 -3.13605 -0.00000 0.00000 -0.00000 -0.00000 -3.13605 D60 -0.04167 -0.00000 0.00000 -0.00000 -0.00000 -0.04167 D61 0.07207 -0.00000 0.00000 -0.00000 -0.00000 0.07207 D62 -3.11673 -0.00000 0.00000 -0.00000 -0.00000 -3.11673 D63 -3.12399 0.00000 0.00000 0.00000 0.00000 -3.12399 D64 0.06577 0.00000 0.00000 0.00000 0.00000 0.06577 D65 0.06528 -0.00000 0.00000 -0.00000 -0.00000 0.06528 D66 -3.02815 -0.00000 0.00000 -0.00000 -0.00000 -3.02815 D67 -0.03049 0.00000 0.00000 0.00000 0.00000 -0.03049 D68 3.06061 0.00000 0.00000 0.00000 0.00000 3.06061 D69 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.02756 -0.00000 0.00000 -0.00000 -0.00000 -0.02756 D71 0.03833 -0.00000 0.00000 -0.00000 -0.00000 0.03833 D72 3.11999 -0.00000 0.00000 -0.00000 -0.00000 3.11999 D73 -3.08345 -0.00000 0.00000 -0.00000 -0.00000 -3.08345 D74 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D75 0.00518 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D76 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D77 -3.12626 -0.00000 0.00000 -0.00000 -0.00000 -3.12626 D78 0.00820 0.00000 0.00000 0.00000 0.00000 0.00820 D79 -3.10487 -0.00000 0.00000 -0.00000 -0.00000 -3.10487 D80 0.03489 -0.00000 0.00000 -0.00000 -0.00000 0.03489 D81 0.04420 -0.00000 0.00000 -0.00000 -0.00000 0.04420 D82 -3.09923 -0.00000 0.00000 -0.00000 -0.00000 -3.09923 D83 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D84 0.00385 0.00000 0.00000 -0.00000 -0.00000 0.00385 D85 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D86 -3.13591 -0.00000 0.00000 -0.00000 -0.00000 -3.13591 D87 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D88 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D89 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D90 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D93 3.13685 -0.00000 0.00000 0.00000 0.00000 3.13685 D94 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D95 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D96 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D99 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D102 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D105 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D106 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.533311D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7903 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6965 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3464 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3657 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9666 -DE/DX = 0.0 ! ! R6 R(4,14) 1.419 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3609 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3204 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3617 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3247 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3521 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4415 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3422 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3456 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1686 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0811 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5495 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0887 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0936 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5627 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4758 -DE/DX = 0.0 ! ! R23 R(15,16) 1.396 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3947 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3887 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3978 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3735 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0881 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3663 -DE/DX = 0.0 ! ! R31 R(21,22) 1.382 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3984 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0815 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4658 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4026 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4031 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3845 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0856 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4033 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0846 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4036 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4251 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3842 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0848 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.6993 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.1654 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1092 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6272 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7356 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.3752 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3773 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0423 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.9329 -DE/DX = 0.0 ! ! A10 A(6,11,32) 122.9606 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1041 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5855 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0532 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.361 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.6016 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7346 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.6426 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.3043 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.941 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6083 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2497 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.0572 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0778 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7326 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.253 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.3505 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7892 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.1023 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.7152 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3403 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.6402 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9058 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.601 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6031 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.741 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.2681 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.1203 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.5497 -DE/DX = 0.0 ! ! A39 A(18,19,20) 122.3496 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.4022 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.0362 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.4539 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.0083 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.1122 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.8704 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.5965 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.1835 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.1429 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.75 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3006 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9469 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.9021 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.9824 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.1142 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5862 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5033 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9105 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8149 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.3899 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7947 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8482 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4583 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.6934 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.7649 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0225 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.2126 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.9045 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.651 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4445 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7569 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.7762 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.4669 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9276 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0025 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.7798 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.071 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.2652 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7339 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8584 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.9327 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 68.7043 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2345 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6699 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7653 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.428 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.8317 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.3677 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3709 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0759 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.064 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.1187 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.7276 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.4551 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.2474 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.9822 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -142.2077 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6512 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.1192 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.8937 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.0897 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.8706 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9067 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4794 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.15 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.3765 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -170.8612 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1257 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.3479 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.1368 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.396 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.9224 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5929 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.2732 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.9825 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 108.8738 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.8355 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4733 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8174 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 12.2311 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -168.9261 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0493 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.7935 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.8309 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.3263 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -173.8865 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.1937 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0036 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.0765 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5164 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.75 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.3023 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.9641 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.6824 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.3873 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.1296 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.5754 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.9914 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.7682 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.7401 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.5003 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7472 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.36 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.5878 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.5792 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.1962 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.7621 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6684 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1026 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2967 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.8879 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1216 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4696 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.8957 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 1.9992 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 2.5325 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -177.5727 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9832 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2208 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0877 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6747 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9792 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0198 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0815 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9175 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0377 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9458 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7284 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1797 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0197 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9571 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8891 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0483 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0258 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9687 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.963 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0314 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0255 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9735 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9801 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0209 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201942 5.351364 7.781598 2 9 0 0.040779 7.360698 1.083898 3 9 0 2.842383 10.170582 4.825782 4 8 0 2.578178 5.935188 5.057303 5 1 0 1.626893 5.763918 5.063651 6 7 0 4.922034 6.181457 1.627545 7 7 0 4.781660 8.222247 2.627061 8 7 0 4.642848 7.223068 3.541734 9 7 0 1.785189 7.729978 8.792458 10 7 0 0.048985 9.112025 16.070440 11 6 0 4.949761 7.536619 1.506127 12 6 0 4.716211 6.023512 2.922202 13 6 0 4.292371 7.527641 4.906443 14 6 0 2.776119 7.336399 5.162306 15 6 0 1.980111 8.100404 4.055601 16 6 0 1.297666 7.382744 3.071683 17 6 0 0.700666 8.067135 2.021116 18 6 0 0.721762 9.462727 1.946280 19 6 0 1.426756 10.134292 2.915095 20 6 0 2.058713 9.488055 3.939695 21 6 0 2.388061 7.853546 6.488917 22 6 0 2.105115 7.132964 7.633745 23 6 0 1.822572 5.506068 9.427872 24 6 0 1.637170 6.843053 9.793511 25 6 0 1.297855 7.309333 11.141065 26 6 0 1.178300 6.418904 12.218172 27 6 0 0.857370 6.876878 13.484735 28 6 0 0.648764 8.247882 13.699635 29 6 0 0.767286 9.147078 12.628398 30 6 0 1.088446 8.678307 11.366237 31 6 0 0.319154 8.723452 15.002014 32 1 0 5.107559 8.039498 0.562162 33 1 0 4.617102 5.089726 3.456452 34 1 0 1.274043 6.299813 3.071733 35 1 0 0.151254 9.959779 1.164279 36 1 0 2.329308 8.930892 6.601740 37 1 0 1.742103 4.628019 10.054146 38 1 0 1.340398 5.355448 12.072171 39 1 0 0.767260 6.183283 14.313711 40 1 0 0.606140 10.206550 12.796709 41 1 0 1.182773 9.365035 10.532117 42 1 0 4.581122 8.559269 5.100671 43 1 0 4.834818 6.861168 5.582793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318965 0.000000 3 F 5.689630 5.454002 0.000000 4 O 2.811439 4.925284 4.249938 0.000000 5 H 2.808580 4.572079 4.577411 0.966600 0.000000 6 N 6.779404 5.051021 5.519673 4.161436 4.779029 7 N 6.439423 5.059602 3.520110 3.999005 4.683258 8 N 5.238106 5.219094 3.684874 2.866783 3.679855 9 N 2.617886 7.912094 4.775848 4.219181 4.218347 10 N 9.353219 15.088528 11.634688 11.737900 11.612451 11 C 7.190784 4.930246 4.732749 4.560683 5.180723 12 C 5.512446 5.198759 4.932853 3.022853 3.767900 13 C 4.168045 5.719769 3.015644 2.344595 3.200032 14 C 3.336276 4.910814 2.854862 1.419013 1.950166 15 C 4.635676 3.624803 2.371145 2.459522 2.569065 16 C 5.208409 2.351923 3.638002 2.770887 2.587841 17 C 6.543118 1.346433 4.108235 4.157965 3.926795 18 C 7.290074 2.371911 3.645494 5.056508 4.921225 19 C 6.867326 3.600978 2.378243 4.852556 4.874066 20 C 5.647384 4.093077 1.365699 3.760552 3.913942 21 C 2.822513 5.913279 2.888094 2.401200 2.641459 22 C 1.790345 6.871233 4.201827 2.880366 2.950994 23 C 1.696489 8.731343 6.631512 4.456115 4.376209 24 C 2.567469 8.869825 6.099453 4.913389 4.851414 25 C 3.992122 10.135556 7.103177 6.367077 6.279454 26 C 4.676609 11.231785 8.455276 7.312434 7.198431 27 C 6.054819 12.437108 9.474504 8.652720 8.529097 28 C 6.769442 12.661499 9.340985 9.152109 9.039194 29 C 6.321167 11.704463 8.138453 8.421226 8.331272 30 C 5.015782 10.419223 6.934028 7.038939 6.964638 31 C 8.188423 13.987442 10.583788 10.572364 10.451798 32 H 8.233404 5.138603 5.277404 5.570653 6.128352 33 H 4.960680 5.632856 5.553359 2.726672 3.461065 34 H 4.893198 2.568639 4.529817 2.403374 2.092708 35 H 8.320561 2.602669 4.548980 6.102698 5.915054 36 H 3.771115 6.176525 2.225783 3.379566 3.590101 37 H 2.428817 9.530341 7.698469 5.232223 5.119432 38 H 4.376219 11.245096 8.829022 7.146788 7.026257 39 H 6.739354 13.301956 10.498833 9.435150 9.299379 40 H 7.160360 12.066833 8.278754 9.057145 8.976587 41 H 4.971279 9.725757 5.997122 6.609432 6.562728 42 H 4.810252 6.179463 2.386443 3.301434 4.067287 43 H 3.747838 6.593360 3.936380 2.495196 3.429905 6 7 8 9 10 6 N 0.000000 7 N 2.276744 0.000000 8 N 2.197047 1.361710 0.000000 9 N 7.973311 6.872647 5.999440 0.000000 10 N 15.521986 14.279858 13.477397 7.608777 0.000000 11 C 1.360872 1.324703 2.082355 7.946226 15.447288 12 C 1.320396 2.219420 1.352086 6.779589 14.289789 13 C 3.599980 2.432583 1.441538 4.629041 12.047881 14 C 4.293411 3.351774 2.474627 3.783497 11.383211 15 C 4.269979 3.147101 2.850254 4.755315 12.211019 16 C 4.082238 3.611187 3.381818 5.752001 13.172597 17 C 4.640111 4.128649 4.308774 6.865926 14.103191 18 C 5.339533 4.299421 4.789203 7.141670 14.144523 19 C 5.431359 3.872242 4.383053 6.360235 13.266740 20 C 4.947548 3.277150 3.459233 5.168651 12.301845 21 C 5.731478 4.558419 3.763969 2.384328 9.942868 22 C 6.701853 5.780771 4.815887 1.342161 8.906300 23 C 8.420684 7.898409 6.748976 2.313207 7.763520 24 C 8.826723 7.946571 6.947175 1.345606 6.860787 25 C 10.242746 9.244381 8.303389 2.435240 5.395193 26 C 11.235359 10.403156 9.377119 3.717895 4.834069 27 C 12.553806 11.623216 10.644856 4.858610 3.512156 28 C 12.971750 11.818772 10.962934 5.063603 2.593684 29 C 12.127473 10.816527 10.064257 4.214112 3.516367 30 C 10.759776 9.498474 8.716327 2.830039 4.837160 31 C 14.370965 13.164521 12.340320 6.457154 1.168553 32 H 2.149832 2.098432 3.124157 8.880975 16.347666 33 H 2.151688 3.244635 2.135201 6.592695 14.005687 34 H 3.925242 4.024533 3.524508 5.918897 13.355737 35 H 6.103333 5.157461 5.772027 8.113623 14.930599 36 H 6.246938 4.723799 4.199140 2.556854 9.741096 37 H 9.139624 8.793121 7.586838 3.349010 7.692123 38 H 11.072516 10.453273 9.336088 4.073420 5.636114 39 H 13.349192 12.523999 11.495078 5.823459 3.489921 40 H 12.632440 11.171131 10.528568 4.853617 3.496530 41 H 10.169003 8.760585 8.088609 2.462260 5.658844 42 H 4.222891 2.504505 2.054149 4.704706 11.881988 43 H 4.014174 3.254491 2.081765 4.511876 11.745693 11 12 13 14 15 11 C 0.000000 12 C 2.085498 0.000000 13 C 3.463291 2.525719 0.000000 14 C 4.258221 3.241249 1.549536 0.000000 15 C 3.954300 3.617224 2.529533 1.562731 0.000000 16 C 3.976486 3.681889 3.515054 2.560992 1.396017 17 C 4.312942 4.594883 4.638590 3.835174 2.403584 18 C 4.666862 5.360619 5.025572 4.368579 2.808666 19 C 4.598332 5.264891 4.355669 3.833920 2.396593 20 C 4.253059 4.483374 3.125229 2.576640 1.394699 21 C 5.611679 4.635813 2.497366 1.475780 2.479595 22 C 6.767765 5.499758 3.518243 2.568976 3.708730 23 C 8.755369 7.138952 5.534437 4.738609 5.967973 24 C 8.951817 7.574103 5.603766 4.794649 5.884060 25 C 10.306314 8.993788 6.919921 6.158860 7.162058 26 C 11.411446 9.954306 8.024220 7.292466 8.372449 27 C 12.675565 11.277676 9.263359 8.553103 9.574243 28 C 12.949366 11.732221 9.545410 8.845475 9.736613 29 C 11.991313 10.934392 8.641608 7.940812 8.721200 30 C 10.650586 9.566104 7.301925 6.567931 7.387452 31 C 14.317473 13.135663 10.914988 10.236231 11.089225 32 H 1.081138 3.128440 4.449641 5.204929 4.689217 33 H 3.146699 1.080372 2.855057 3.368486 4.046836 34 H 4.182309 3.456475 3.739523 2.775111 2.169944 35 H 5.386486 6.278799 6.088345 5.454930 3.893808 36 H 5.897121 5.262049 2.949028 2.194087 2.700829 37 H 9.582152 7.852219 6.435101 5.686353 6.935175 38 H 11.376567 9.775702 8.048616 7.330190 8.497612 39 H 13.541012 12.057620 10.135600 9.439989 10.505959 40 H 12.388414 11.484615 9.111595 8.439827 9.095638 41 H 9.949964 9.031155 6.685344 5.957263 6.646826 42 H 3.755323 3.345750 1.088741 2.181111 2.840420 43 H 4.133841 2.791859 1.093565 2.154274 3.466608 16 17 18 19 20 16 C 0.000000 17 C 1.388701 0.000000 18 C 2.434035 1.397756 0.000000 19 C 2.759023 2.366336 1.373543 0.000000 20 C 2.401036 2.746680 2.400371 1.366307 0.000000 21 C 3.617749 4.780604 5.099174 4.347196 3.046084 22 C 4.639695 5.860610 6.299898 5.633276 4.381166 23 C 6.648202 7.916930 8.534704 7.999587 6.784694 24 C 6.752000 7.923733 8.323443 7.628181 6.437461 25 C 8.069717 9.170844 9.461135 8.698482 7.562108 26 C 9.197907 10.340442 10.723108 10.020632 8.872880 27 C 10.434625 11.526310 11.825436 11.074846 9.968413 28 C 10.682832 11.680033 11.816198 10.975887 9.938934 29 C 9.732676 10.662324 10.686878 9.785589 8.790769 30 C 8.397731 9.373110 9.459671 8.582316 7.533302 31 C 12.045239 13.003077 13.082844 12.219282 11.224330 32 H 4.609155 4.642200 4.814206 4.844870 4.775092 33 H 4.052732 5.124805 6.047928 5.993248 5.111181 34 H 1.083188 2.134475 3.402305 3.840715 3.396167 35 H 3.404932 2.148983 1.088148 2.173182 3.400567 36 H 3.990283 4.937679 4.953824 3.981724 2.733156 37 H 7.519363 8.800095 9.494893 9.021338 7.817078 38 H 9.226079 10.430063 10.944685 10.329417 9.150497 39 H 11.318270 12.436286 12.794928 12.081963 10.964013 40 H 10.150282 10.986330 10.876510 9.915893 9.004050 41 H 7.720152 8.622882 8.598760 7.659654 6.651498 42 H 4.035107 4.978333 5.065677 4.148188 2.927979 43 H 4.369115 5.588481 6.075325 5.426310 4.160177 21 22 23 24 25 21 C 0.000000 22 C 1.382001 0.000000 23 C 3.803667 2.438343 0.000000 24 C 3.536280 2.228814 1.398426 0.000000 25 C 4.809075 3.603342 2.542071 1.465761 0.000000 26 C 6.028770 4.731368 3.005683 2.503885 1.402610 27 C 7.227611 5.988032 4.389632 3.772845 2.423598 28 C 7.427995 6.337115 5.209926 4.267118 2.801512 29 C 6.480229 5.549145 4.961245 3.755238 2.423008 30 C 5.114439 4.165718 3.789368 2.478452 1.403084 31 C 8.803972 7.746657 6.609303 5.692237 4.226643 32 H 6.523548 7.735874 9.788270 9.934429 11.267661 33 H 4.669386 5.285326 6.606103 7.218897 8.660101 34 H 3.915645 4.711345 6.428952 6.753464 8.132271 35 H 6.147463 7.325466 9.534979 9.294385 10.386329 36 H 1.084830 2.085148 4.469141 3.876278 4.929383 37 H 4.850994 3.502123 1.081510 2.232782 2.927149 38 H 6.205708 4.841899 2.692117 2.737395 2.164818 39 H 8.163588 6.878495 5.044177 4.650187 3.408108 40 H 6.964202 6.192743 5.909594 4.625509 3.407857 41 H 4.481604 3.772720 4.064520 2.666910 2.147084 42 H 2.689757 3.818563 5.971290 5.799569 6.987743 43 H 2.791505 3.425136 5.068980 5.287290 6.603436 26 27 28 29 30 26 C 0.000000 27 C 1.384528 0.000000 28 C 2.412531 1.403336 0.000000 29 C 2.789292 2.428010 1.403619 0.000000 30 C 2.416355 2.790444 2.413158 1.384175 0.000000 31 C 3.714681 2.449826 1.425132 2.452413 3.716546 32 H 12.406771 13.653156 13.875066 12.870849 11.545102 33 H 9.505777 10.857990 11.429980 10.742801 9.375182 34 H 9.147715 10.437300 10.823043 9.984667 8.630787 35 H 11.652518 12.719926 12.661487 11.509388 10.324750 36 H 6.259329 7.332202 7.326038 6.229547 4.929905 37 H 2.864987 4.196315 5.252466 5.291402 4.307400 38 H 1.085602 2.131526 3.390159 3.874830 3.406350 39 H 2.148431 1.084618 2.157244 3.409451 3.875036 40 H 3.874059 3.409283 2.157190 1.084794 2.148114 41 H 3.394479 3.874889 3.400936 2.148146 1.084550 42 H 8.174300 9.326805 9.460580 8.459169 7.174279 43 H 7.589070 8.846526 9.237378 8.450489 7.126397 31 32 33 34 35 31 C 0.000000 32 H 15.228458 0.000000 33 H 12.844311 4.161564 0.000000 34 H 12.211366 4.901051 3.576083 0.000000 35 H 13.893869 5.349297 6.993946 4.277194 0.000000 36 H 8.639927 6.707441 5.466388 4.527374 5.947144 37 H 6.578659 10.633073 7.211682 7.195003 10.487526 38 H 4.579342 12.404674 9.221605 9.050089 11.899414 39 H 2.669648 14.539216 11.571396 11.253998 13.694851 40 H 2.673071 13.215257 11.380251 10.501612 11.643937 41 H 4.597548 10.796341 8.951978 8.066055 9.443206 42 H 10.780905 4.598408 3.839593 4.489823 6.089363 43 H 10.610422 5.164260 2.776099 4.393138 7.145658 36 37 38 39 40 36 H 0.000000 37 H 5.547849 0.000000 38 H 6.609641 2.182417 0.000000 39 H 8.334497 4.638217 2.457295 0.000000 40 H 6.555475 6.319183 4.959565 4.302782 0.000000 41 H 4.117144 4.793811 4.298069 4.959501 2.483754 42 H 2.731662 6.931931 8.328780 10.250412 8.817200 43 H 3.405818 5.877486 7.522645 9.655749 9.006325 41 42 43 41 H 0.000000 42 H 6.457448 0.000000 43 H 6.640978 1.783354 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): 0.3458578 0.0570047 0.0542748 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60922 -24.53211 -24.53126 -19.03392 -14.28420 Alpha occ. eigenvalues -- -14.22096 -14.21701 -14.20021 -14.18581 -10.17891 Alpha occ. eigenvalues -- -10.16180 -10.15619 -10.15038 -10.14242 -10.13449 Alpha occ. eigenvalues -- -10.13165 -10.12986 -10.12502 -10.11687 -10.11420 Alpha occ. eigenvalues -- -10.11277 -10.10854 -10.10392 -10.10377 -10.10233 Alpha occ. eigenvalues -- -10.10083 -10.09431 -10.08315 -10.07954 -10.06715 Alpha occ. eigenvalues -- -7.96234 -5.87374 -5.86964 -5.86597 -1.20549 Alpha occ. eigenvalues -- -1.19990 -1.05355 -1.04249 -0.96133 -0.87921 Alpha occ. eigenvalues -- -0.87718 -0.85418 -0.84207 -0.81695 -0.80178 Alpha occ. eigenvalues -- -0.80041 -0.77700 -0.74687 -0.74403 -0.72028 Alpha occ. eigenvalues -- -0.71371 -0.68735 -0.64197 -0.63028 -0.60546 Alpha occ. eigenvalues -- -0.59777 -0.58510 -0.58044 -0.56984 -0.55981 Alpha occ. eigenvalues -- -0.54791 -0.53766 -0.51843 -0.51232 -0.50330 Alpha occ. eigenvalues -- -0.49460 -0.48250 -0.47149 -0.46606 -0.46178 Alpha occ. eigenvalues -- -0.44920 -0.43614 -0.43053 -0.42810 -0.42290 Alpha occ. eigenvalues -- -0.42019 -0.41401 -0.41036 -0.40413 -0.40068 Alpha occ. eigenvalues -- -0.39486 -0.39310 -0.38990 -0.38536 -0.38260 Alpha occ. eigenvalues -- -0.37314 -0.35888 -0.35648 -0.34416 -0.34074 Alpha occ. eigenvalues -- -0.33809 -0.33212 -0.33000 -0.32200 -0.31175 Alpha occ. eigenvalues -- -0.30380 -0.30132 -0.29667 -0.28859 -0.27705 Alpha occ. eigenvalues -- -0.27110 -0.26449 -0.24873 -0.24849 -0.24320 Alpha occ. eigenvalues -- -0.24106 -0.21730 -0.18221 Alpha virt. eigenvalues -- -0.17172 -0.10142 -0.05763 -0.04564 -0.03266 Alpha virt. eigenvalues -- -0.02506 -0.02055 -0.01813 -0.00106 0.00266 Alpha virt. eigenvalues -- 0.02148 0.04043 0.06174 0.06729 0.07907 Alpha virt. eigenvalues -- 0.08193 0.09638 0.09823 0.10615 0.11529 Alpha virt. eigenvalues -- 0.12522 0.12698 0.12823 0.13090 0.13797 Alpha virt. eigenvalues -- 0.14579 0.14954 0.15459 0.16145 0.16453 Alpha virt. eigenvalues -- 0.17331 0.17760 0.18737 0.19413 0.19859 Alpha virt. eigenvalues -- 0.21130 0.21310 0.22844 0.23238 0.23737 Alpha virt. eigenvalues -- 0.24773 0.26748 0.27200 0.27739 0.28583 Alpha virt. eigenvalues -- 0.30511 0.30692 0.31912 0.33197 0.33786 Alpha virt. eigenvalues -- 0.34552 0.35648 0.36565 0.37732 0.38511 Alpha virt. eigenvalues -- 0.38721 0.40120 0.42271 0.43527 0.44754 Alpha virt. eigenvalues -- 0.45675 0.46897 0.47635 0.48032 0.48481 Alpha virt. eigenvalues -- 0.48958 0.49947 0.50578 0.51412 0.51791 Alpha virt. eigenvalues -- 0.52178 0.52754 0.52806 0.53285 0.54162 Alpha virt. eigenvalues -- 0.54326 0.54679 0.55287 0.55911 0.56054 Alpha virt. eigenvalues -- 0.56803 0.57400 0.57696 0.58343 0.58506 Alpha virt. eigenvalues -- 0.59169 0.59665 0.60040 0.60422 0.60769 Alpha virt. eigenvalues -- 0.61947 0.62471 0.62846 0.64055 0.64485 Alpha virt. eigenvalues -- 0.64683 0.64757 0.65103 0.65410 0.65892 Alpha virt. eigenvalues -- 0.68694 0.69133 0.69325 0.69715 0.70549 Alpha virt. eigenvalues -- 0.70874 0.70966 0.71912 0.72977 0.73886 Alpha virt. eigenvalues -- 0.74342 0.74823 0.75228 0.75674 0.76087 Alpha virt. eigenvalues -- 0.76514 0.76864 0.77363 0.77899 0.78914 Alpha virt. eigenvalues -- 0.79518 0.80218 0.80888 0.81523 0.82257 Alpha virt. eigenvalues -- 0.82617 0.82915 0.83482 0.83754 0.84405 Alpha virt. eigenvalues -- 0.84689 0.85461 0.86215 0.86363 0.86820 Alpha virt. eigenvalues -- 0.87134 0.88346 0.88789 0.89322 0.90699 Alpha virt. eigenvalues -- 0.91078 0.91534 0.92289 0.93483 0.94760 Alpha virt. eigenvalues -- 0.96476 0.96860 0.97954 0.98806 0.99978 Alpha virt. eigenvalues -- 1.00650 1.01724 1.03041 1.04023 1.05463 Alpha virt. eigenvalues -- 1.06505 1.08342 1.09429 1.09936 1.11805 Alpha virt. eigenvalues -- 1.12626 1.13968 1.14767 1.15781 1.16687 Alpha virt. eigenvalues -- 1.18052 1.18971 1.19565 1.20276 1.21064 Alpha virt. eigenvalues -- 1.21357 1.22572 1.22995 1.23798 1.25377 Alpha virt. eigenvalues -- 1.26552 1.26980 1.27560 1.27997 1.29588 Alpha virt. eigenvalues -- 1.29963 1.31536 1.32072 1.32762 1.32827 Alpha virt. eigenvalues -- 1.33186 1.33300 1.35070 1.35464 1.35890 Alpha virt. eigenvalues -- 1.36270 1.37350 1.38994 1.39573 1.39731 Alpha virt. eigenvalues -- 1.40795 1.42866 1.43777 1.44417 1.45039 Alpha virt. eigenvalues -- 1.46472 1.47018 1.47459 1.48743 1.49375 Alpha virt. eigenvalues -- 1.50162 1.51626 1.52913 1.53711 1.55361 Alpha virt. eigenvalues -- 1.56278 1.57976 1.60482 1.61079 1.63021 Alpha virt. eigenvalues -- 1.65645 1.66716 1.67827 1.67894 1.70772 Alpha virt. eigenvalues -- 1.71148 1.72068 1.73798 1.74293 1.74585 Alpha virt. eigenvalues -- 1.75057 1.76627 1.77201 1.77941 1.78823 Alpha virt. eigenvalues -- 1.79220 1.80645 1.81298 1.82063 1.82841 Alpha virt. eigenvalues -- 1.83475 1.85035 1.85253 1.85713 1.86505 Alpha virt. eigenvalues -- 1.87268 1.87599 1.88947 1.90067 1.90300 Alpha virt. eigenvalues -- 1.90845 1.90940 1.91920 1.92988 1.93427 Alpha virt. eigenvalues -- 1.94659 1.95857 1.95952 1.96335 1.96886 Alpha virt. eigenvalues -- 1.99084 1.99225 2.00435 2.00786 2.01359 Alpha virt. eigenvalues -- 2.02534 2.04119 2.04499 2.04727 2.06214 Alpha virt. eigenvalues -- 2.06992 2.07028 2.08585 2.09702 2.10293 Alpha virt. eigenvalues -- 2.11480 2.13139 2.13836 2.15186 2.15994 Alpha virt. eigenvalues -- 2.17633 2.19419 2.21748 2.22607 2.23254 Alpha virt. eigenvalues -- 2.24047 2.25211 2.25431 2.27255 2.28043 Alpha virt. eigenvalues -- 2.28476 2.29822 2.30618 2.31058 2.31779 Alpha virt. eigenvalues -- 2.32208 2.32921 2.35093 2.36487 2.37226 Alpha virt. eigenvalues -- 2.38079 2.38688 2.39877 2.39956 2.40274 Alpha virt. eigenvalues -- 2.41104 2.44073 2.44851 2.45554 2.46312 Alpha virt. eigenvalues -- 2.47347 2.48106 2.48605 2.48987 2.50930 Alpha virt. eigenvalues -- 2.51818 2.53251 2.53709 2.54109 2.54926 Alpha virt. eigenvalues -- 2.56149 2.57178 2.57581 2.60669 2.61489 Alpha virt. eigenvalues -- 2.61527 2.62844 2.63125 2.64307 2.64776 Alpha virt. eigenvalues -- 2.65188 2.65584 2.65908 2.67644 2.67975 Alpha virt. eigenvalues -- 2.69182 2.69308 2.71423 2.72474 2.73178 Alpha virt. eigenvalues -- 2.73955 2.76973 2.78642 2.80292 2.81092 Alpha virt. eigenvalues -- 2.82930 2.83616 2.85087 2.85558 2.86548 Alpha virt. eigenvalues -- 2.87763 2.90904 2.92389 2.93530 2.96412 Alpha virt. eigenvalues -- 2.97870 2.99446 3.01225 3.02562 3.07222 Alpha virt. eigenvalues -- 3.10164 3.10468 3.10987 3.12346 3.16932 Alpha virt. eigenvalues -- 3.18726 3.20929 3.22146 3.23875 3.26455 Alpha virt. eigenvalues -- 3.30091 3.30220 3.35181 3.37873 3.39821 Alpha virt. eigenvalues -- 3.44669 3.44894 3.45711 3.47408 3.48507 Alpha virt. eigenvalues -- 3.49428 3.53575 3.54733 3.57228 3.70642 Alpha virt. eigenvalues -- 3.85201 3.89751 4.00872 4.11600 4.13033 Alpha virt. eigenvalues -- 4.13592 4.17008 4.18403 4.19953 4.21840 Alpha virt. eigenvalues -- 4.22953 4.25661 4.26439 4.29687 4.32586 Alpha virt. eigenvalues -- 4.36353 4.39828 4.41862 4.46335 4.49527 Alpha virt. eigenvalues -- 4.50164 4.50854 4.55335 4.60997 4.70891 Alpha virt. eigenvalues -- 4.73489 4.78540 4.87240 4.99092 5.27531 Alpha virt. eigenvalues -- 5.57756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.340680 -0.000000 -0.000004 0.018526 -0.003454 0.000000 2 F -0.000000 9.145179 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.173181 0.000010 0.000002 -0.000000 4 O 0.018526 0.000000 0.000010 8.254906 0.284671 -0.000064 5 H -0.003454 0.000001 0.000002 0.284671 0.383402 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000064 0.000004 6.773443 7 N -0.000000 0.000000 -0.000066 0.000114 -0.000001 -0.066344 8 N -0.000038 -0.000000 -0.000418 -0.000447 -0.000212 -0.082943 9 N -0.069135 -0.000000 -0.000005 0.000214 -0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000004 0.000011 0.000001 0.000002 0.441092 12 C 0.000008 -0.000000 -0.000010 0.002876 -0.000257 0.502995 13 C -0.000313 0.000000 -0.001304 -0.068513 0.008292 0.005606 14 C -0.001272 -0.000022 -0.002388 0.182454 -0.018309 -0.000039 15 C 0.000644 0.003826 -0.055393 -0.036411 -0.004852 -0.000068 16 C 0.000008 -0.035638 0.002284 -0.002264 0.002004 -0.000358 17 C -0.000004 0.249252 0.000055 0.000930 0.000011 -0.000040 18 C 0.000000 -0.038762 0.002129 -0.000005 -0.000025 -0.000001 19 C -0.000001 0.003890 -0.036666 -0.000097 0.000023 0.000004 20 C -0.000044 0.000066 0.229744 0.002135 0.000264 0.000022 21 C -0.073341 0.000000 -0.001134 -0.050911 -0.004380 -0.000001 22 C 0.242178 0.000000 0.000784 -0.007112 0.001324 0.000000 23 C 0.290705 0.000000 0.000000 0.000568 -0.000125 0.000000 24 C -0.077072 0.000000 -0.000000 0.000022 -0.000000 -0.000000 25 C 0.001499 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000142 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000002 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 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000118 -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 -0.040347 33 H 0.000030 0.000000 0.000000 0.002910 -0.000108 -0.028053 34 H -0.000009 -0.001028 -0.000017 0.008785 -0.001431 0.000057 35 H -0.000000 -0.000209 -0.000011 -0.000000 0.000000 0.000000 36 H 0.004154 -0.000000 0.014601 0.002622 0.000013 -0.000000 37 H -0.029298 0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H 0.000012 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 -0.000007 -0.000000 0.009494 0.002703 -0.000191 -0.000171 43 H 0.000701 -0.000000 0.000135 -0.001685 -0.000211 0.000077 7 8 9 10 11 12 1 S -0.000000 -0.000038 -0.069135 -0.000000 -0.000000 0.000008 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000004 -0.000000 3 F -0.000066 -0.000418 -0.000005 0.000000 0.000011 -0.000010 4 O 0.000114 -0.000447 0.000214 0.000000 0.000001 0.002876 5 H -0.000001 -0.000212 -0.000004 0.000000 0.000002 -0.000257 6 N -0.066344 -0.082943 -0.000000 0.000000 0.441092 0.502995 7 N 6.829670 0.261369 -0.000000 0.000000 0.454926 -0.102524 8 N 0.261369 6.779150 0.000000 0.000000 -0.116675 0.361996 9 N -0.000000 0.000000 6.968009 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.722057 0.000000 0.000000 11 C 0.454926 -0.116675 0.000000 0.000000 4.732945 -0.128703 12 C -0.102524 0.361996 -0.000000 0.000000 -0.128703 4.739801 13 C -0.047842 0.226466 -0.000014 -0.000000 0.009371 -0.038925 14 C 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0.000000 24 C -0.008704 -0.008613 -0.000145 -0.000131 -0.008924 0.000000 25 C -0.003504 -0.035884 0.001475 0.001521 -0.034805 0.000000 26 C 0.001574 0.369988 -0.025903 0.000459 0.003596 0.000000 27 C 0.000080 -0.027540 0.375525 0.003369 0.000487 -0.000000 28 C -0.000000 0.002451 -0.034753 -0.035681 0.002403 0.000000 29 C 0.000001 0.000547 0.003290 0.376099 -0.030591 0.000000 30 C -0.000183 0.003917 0.000503 -0.025306 0.375507 0.000000 31 C 0.000000 -0.000179 -0.003455 -0.003673 -0.000147 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000106 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 0.000061 0.000011 37 H 0.459990 0.000706 0.000000 0.000000 -0.000006 0.000000 38 H 0.000706 0.548089 -0.003871 0.000017 -0.000146 0.000000 39 H 0.000000 -0.003871 0.504200 -0.000138 0.000016 0.000000 40 H 0.000000 0.000017 -0.000138 0.502196 -0.003425 0.000000 41 H -0.000006 -0.000146 0.000016 -0.003425 0.503172 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.491347 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019099 43 1 S 0.000701 2 F -0.000000 3 F 0.000135 4 O -0.001685 5 H -0.000211 6 N 0.000077 7 N 0.002610 8 N -0.036648 9 N -0.000022 10 N 0.000000 11 C -0.000257 12 C -0.001301 13 C 0.388787 14 C -0.040831 15 C 0.005527 16 C 0.000029 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000027 21 C -0.002517 22 C 0.001110 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 0.000006 33 H 0.000566 34 H -0.000010 35 H -0.000000 36 H 0.000116 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019099 43 H 0.526837 Mulliken charges: 1 1 S 0.354503 2 F -0.326552 3 F -0.335016 4 O -0.596938 5 H 0.353547 6 N -0.504872 7 N -0.290494 8 N -0.274891 9 N -0.510465 10 N -0.499213 11 C 0.195595 12 C 0.262375 13 C -0.079764 14 C 0.235853 15 C -0.016378 16 C -0.243121 17 C 0.420869 18 C -0.238406 19 C -0.137243 20 C 0.369499 21 C -0.137239 22 C 0.074957 23 C -0.389316 24 C 0.319269 25 C 0.064089 26 C -0.155804 27 C -0.135669 28 C 0.068899 29 C -0.130331 30 C -0.144654 31 C 0.269778 32 H 0.168009 33 H 0.186815 34 H 0.154022 35 H 0.171441 36 H 0.204382 37 H 0.210498 38 H 0.146802 39 H 0.182523 40 H 0.184003 41 H 0.179111 42 H 0.193461 43 H 0.176064 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.354503 2 F -0.326552 3 F -0.335016 4 O -0.243391 6 N -0.504872 7 N -0.290494 8 N -0.274891 9 N -0.510465 10 N -0.499213 11 C 0.363604 12 C 0.449191 13 C 0.289761 14 C 0.235853 15 C -0.016378 16 C -0.089099 17 C 0.420869 18 C -0.066965 19 C -0.137243 20 C 0.369499 21 C 0.067143 22 C 0.074957 23 C -0.178817 24 C 0.319269 25 C 0.064089 26 C -0.009002 27 C 0.046855 28 C 0.068899 29 C 0.053672 30 C 0.034457 31 C 0.269778 Electronic spatial extent (au): = 102074.1768 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2456 Y= -6.3389 Z= 2.8664 Tot= 6.9612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.7284 YY= -268.1911 ZZ= -217.4909 XY= -9.9245 XZ= 27.3224 YZ= -44.3062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.0751 YY= -45.3876 ZZ= 5.3125 XY= -9.9245 XZ= 27.3224 YZ= -44.3062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.3953 YYY= -5062.9123 ZZZ= -5460.4952 XYY= -516.7472 XXY= -1395.0264 XXZ= -1172.3209 XZZ= -48.1168 YZZ= -2421.1355 YYZ= -1971.4888 XYZ= 129.6533 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7380.0476 YYYY= -74163.9757 ZZZZ= -113437.2546 XXXY= -8396.7691 XXXZ= -5635.6141 YYYX= -9955.2512 YYYZ= -36341.6381 ZZZX= -2270.7704 ZZZY= -52321.1121 XXYY= -12272.2698 XXZZ= -12620.8173 YYZZ= -35600.7977 XXYZ= -9099.6358 YYXZ= -1398.1537 ZZXY= -810.3740 N-N= 2.809921177338D+03 E-N=-9.727799514994D+03 KE= 1.743376257089D+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=carbontetrachloride)\\gaussian input\\0,1\S ,2.2019418427,5.3513635164,7.7815980936\F,0.0407787742,7.3606984079,1. 0838976408\F,2.8423831845,10.1705824448,4.825781848\O,2.5781778129,5.9 351884229,5.057302503\H,1.6268933782,5.7639180782,5.0636507979\N,4.922 0343357,6.1814573377,1.6275453359\N,4.7816596447,8.2222473806,2.627061 2856\N,4.6428483516,7.223068042,3.5417335831\N,1.7851887615,7.72997837 25,8.7924577487\N,0.0489849228,9.1120247856,16.0704401819\C,4.94976064 65,7.5366188092,1.5061274155\C,4.7162105433,6.0235123115,2.922201703\C ,4.2923714261,7.5276410051,4.9064429773\C,2.77611895,7.3363987906,5.16 23062271\C,1.9801113099,8.1004041749,4.0556008522\C,1.2976656013,7.382 7435004,3.0716827266\C,0.7006655559,8.0671346806,2.0211160744\C,0.7217 617987,9.4627266605,1.9462795837\C,1.4267560009,10.1342924755,2.915095 4621\C,2.0587126746,9.4880545824,3.9396945801\C,2.388060851,7.85354550 82,6.4889173123\C,2.105114589,7.132963628,7.6337445375\C,1.8225723701, 5.5060676246,9.4278722907\C,1.637170384,6.8430527747,9.7935114203\C,1. 2978546689,7.3093331551,11.1410654722\C,1.1783001938,6.4189039174,12.2 181716911\C,0.8573695203,6.8768778381,13.4847345018\C,0.6487639683,8.2 478824362,13.6996348256\C,0.7672859465,9.1470775659,12.628398329\C,1.0 884456664,8.6783074374,11.3662372513\C,0.3191544407,8.7234525,15.00201 36641\H,5.1075592067,8.0394984633,0.5621623595\H,4.6171024711,5.089726 1656,3.4564522566\H,1.2740425827,6.2998128877,3.0717325518\H,0.1512543 444,9.9597794127,1.1642785951\H,2.3293080048,8.9308918214,6.6017404456 \H,1.7421027864,4.6280186356,10.054145689\H,1.3403983603,5.3554476093, 12.0721709012\H,0.7672604364,6.1832826982,14.3137106051\H,0.6061399733 ,10.2065499502,12.7967093164\H,1.1827734305,9.3650346821,10.5321166108 \H,4.5811220407,8.5592689546,5.1006711582\H,4.8348182478,6.8611675546, 5.5827925944\\Version=ES64L-G16RevA.03\HF=-1754.6046875\RMSD=3.041e-09 \RMSF=1.280e-06\Dipole=-0.0966162,-2.4939328,1.1277285\Quadrupole=29.7 948536,-33.744588,3.9497343,-7.3785959,20.3135349,-32.9405608\PG=C01 [ X(C21H13F2N5O1S1)]\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 6 hours 41 minutes 34.3 seconds. Elapsed time: 0 days 1 hours 40 minutes 32.5 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 24 06:14:06 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-4217.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.2019418427,5.3513635164,7.7815980936 F,0,0.0407787742,7.3606984079,1.0838976408 F,0,2.8423831845,10.1705824448,4.825781848 O,0,2.5781778129,5.9351884229,5.057302503 H,0,1.6268933782,5.7639180782,5.0636507979 N,0,4.9220343357,6.1814573377,1.6275453359 N,0,4.7816596447,8.2222473806,2.6270612856 N,0,4.6428483516,7.223068042,3.5417335831 N,0,1.7851887615,7.7299783725,8.7924577487 N,0,0.0489849228,9.1120247856,16.0704401819 C,0,4.9497606465,7.5366188092,1.5061274155 C,0,4.7162105433,6.0235123115,2.922201703 C,0,4.2923714261,7.5276410051,4.9064429773 C,0,2.77611895,7.3363987906,5.1623062271 C,0,1.9801113099,8.1004041749,4.0556008522 C,0,1.2976656013,7.3827435004,3.0716827266 C,0,0.7006655559,8.0671346806,2.0211160744 C,0,0.7217617987,9.4627266605,1.9462795837 C,0,1.4267560009,10.1342924755,2.9150954621 C,0,2.0587126746,9.4880545824,3.9396945801 C,0,2.388060851,7.8535455082,6.4889173123 C,0,2.105114589,7.132963628,7.6337445375 C,0,1.8225723701,5.5060676246,9.4278722907 C,0,1.637170384,6.8430527747,9.7935114203 C,0,1.2978546689,7.3093331551,11.1410654722 C,0,1.1783001938,6.4189039174,12.2181716911 C,0,0.8573695203,6.8768778381,13.4847345018 C,0,0.6487639683,8.2478824362,13.6996348256 C,0,0.7672859465,9.1470775659,12.628398329 C,0,1.0884456664,8.6783074374,11.3662372513 C,0,0.3191544407,8.7234525,15.0020136641 H,0,5.1075592067,8.0394984633,0.5621623595 H,0,4.6171024711,5.0897261656,3.4564522566 H,0,1.2740425827,6.2998128877,3.0717325518 H,0,0.1512543444,9.9597794127,1.1642785951 H,0,2.3293080048,8.9308918214,6.6017404456 H,0,1.7421027864,4.6280186356,10.054145689 H,0,1.3403983603,5.3554476093,12.0721709012 H,0,0.7672604364,6.1832826982,14.3137106051 H,0,0.6061399733,10.2065499502,12.7967093164 H,0,1.1827734305,9.3650346821,10.5321166108 H,0,4.5811220407,8.5592689546,5.1006711582 H,0,4.8348182478,6.8611675546,5.5827925944 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7903 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6965 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3464 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3657 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9666 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.419 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3609 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3204 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3617 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3247 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3521 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4415 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3422 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3456 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1686 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0804 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5495 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0887 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5627 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4758 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.396 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3947 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3887 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0832 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3978 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3735 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0881 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3663 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.382 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0848 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.3984 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0815 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4658 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4026 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4031 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3845 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0856 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4033 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0846 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4036 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4251 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3842 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0848 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0846 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.6993 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.1654 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.1092 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 101.6272 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7356 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.3752 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3773 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.0423 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.9329 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 122.9606 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.1041 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.5855 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.0532 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.361 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.6016 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7346 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.6426 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.3043 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.941 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6083 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.2497 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.0572 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.0778 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 108.7326 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.253 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 109.3505 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.7892 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.1023 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.7152 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.3403 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.6402 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.9058 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.601 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6031 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.741 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.2681 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 119.1203 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.5497 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 122.3496 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.4022 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 121.0362 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 120.4539 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.0083 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.1122 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.8704 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.5965 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.1835 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 122.1429 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.75 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.3006 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9469 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.9021 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.9824 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.1142 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5862 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5033 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.9105 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.8149 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.3899 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7947 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.8482 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.4583 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.6934 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.7649 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 120.0225 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.2126 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.9045 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.651 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4445 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7569 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.7762 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.4669 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9276 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 180.0025 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.7798 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.071 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.2652 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7339 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -170.8584 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -53.9327 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 68.7043 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.2345 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6699 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.7653 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.428 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.8317 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.3677 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3709 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.0759 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 1.064 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.1187 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 172.7276 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.4551 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 98.2474 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -22.9822 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -142.2077 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -72.6512 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 166.1192 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 46.8937 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 1.0897 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -175.8706 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.9067 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.4794 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 68.15 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.3765 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -170.8612 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -172.1257 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 69.3479 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -51.1368 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -52.396 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -170.9224 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 68.5929 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -5.2732 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -177.9825 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 108.8738 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.8355 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -129.4733 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.8174 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 12.2311 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -168.9261 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -104.0493 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 74.7935 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 135.8309 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -45.3263 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -173.8865 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 2.1937 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0036 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.0765 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) -0.5164 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 175.75 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.3023 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.9641 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.6824 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.3873 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 4.1296 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.5754 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.9914 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.7682 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.7401 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.5003 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.7472 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.36 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.5878 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.5792 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 2.1962 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 178.7621 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.6684 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) -0.1026 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2967 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.8879 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1216 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.4696 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.8957 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 1.9992 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 2.5325 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -177.5727 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9832 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.2208 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0877 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6747 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) -179.9792 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0198 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.0815 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9175 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0377 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9458 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7284 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.1797 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0197 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9571 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8891 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.0483 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0258 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9687 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.963 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0314 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0255 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9735 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9801 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0209 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 2.201942 5.351364 7.781598 2 9 0 0.040779 7.360698 1.083898 3 9 0 2.842383 10.170582 4.825782 4 8 0 2.578178 5.935188 5.057303 5 1 0 1.626893 5.763918 5.063651 6 7 0 4.922034 6.181457 1.627545 7 7 0 4.781660 8.222247 2.627061 8 7 0 4.642848 7.223068 3.541734 9 7 0 1.785189 7.729978 8.792458 10 7 0 0.048985 9.112025 16.070440 11 6 0 4.949761 7.536619 1.506127 12 6 0 4.716211 6.023512 2.922202 13 6 0 4.292371 7.527641 4.906443 14 6 0 2.776119 7.336399 5.162306 15 6 0 1.980111 8.100404 4.055601 16 6 0 1.297666 7.382744 3.071683 17 6 0 0.700666 8.067135 2.021116 18 6 0 0.721762 9.462727 1.946280 19 6 0 1.426756 10.134292 2.915095 20 6 0 2.058713 9.488055 3.939695 21 6 0 2.388061 7.853546 6.488917 22 6 0 2.105115 7.132964 7.633745 23 6 0 1.822572 5.506068 9.427872 24 6 0 1.637170 6.843053 9.793511 25 6 0 1.297855 7.309333 11.141065 26 6 0 1.178300 6.418904 12.218172 27 6 0 0.857370 6.876878 13.484735 28 6 0 0.648764 8.247882 13.699635 29 6 0 0.767286 9.147078 12.628398 30 6 0 1.088446 8.678307 11.366237 31 6 0 0.319154 8.723452 15.002014 32 1 0 5.107559 8.039498 0.562162 33 1 0 4.617102 5.089726 3.456452 34 1 0 1.274043 6.299813 3.071733 35 1 0 0.151254 9.959779 1.164279 36 1 0 2.329308 8.930892 6.601740 37 1 0 1.742103 4.628019 10.054146 38 1 0 1.340398 5.355448 12.072171 39 1 0 0.767260 6.183283 14.313711 40 1 0 0.606140 10.206550 12.796709 41 1 0 1.182773 9.365035 10.532117 42 1 0 4.581122 8.559269 5.100671 43 1 0 4.834818 6.861168 5.582793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318965 0.000000 3 F 5.689630 5.454002 0.000000 4 O 2.811439 4.925284 4.249938 0.000000 5 H 2.808580 4.572079 4.577411 0.966600 0.000000 6 N 6.779404 5.051021 5.519673 4.161436 4.779029 7 N 6.439423 5.059602 3.520110 3.999005 4.683258 8 N 5.238106 5.219094 3.684874 2.866783 3.679855 9 N 2.617886 7.912094 4.775848 4.219181 4.218347 10 N 9.353219 15.088528 11.634688 11.737900 11.612451 11 C 7.190784 4.930246 4.732749 4.560683 5.180723 12 C 5.512446 5.198759 4.932853 3.022853 3.767900 13 C 4.168045 5.719769 3.015644 2.344595 3.200032 14 C 3.336276 4.910814 2.854862 1.419013 1.950166 15 C 4.635676 3.624803 2.371145 2.459522 2.569065 16 C 5.208409 2.351923 3.638002 2.770887 2.587841 17 C 6.543118 1.346433 4.108235 4.157965 3.926795 18 C 7.290074 2.371911 3.645494 5.056508 4.921225 19 C 6.867326 3.600978 2.378243 4.852556 4.874066 20 C 5.647384 4.093077 1.365699 3.760552 3.913942 21 C 2.822513 5.913279 2.888094 2.401200 2.641459 22 C 1.790345 6.871233 4.201827 2.880366 2.950994 23 C 1.696489 8.731343 6.631512 4.456115 4.376209 24 C 2.567469 8.869825 6.099453 4.913389 4.851414 25 C 3.992122 10.135556 7.103177 6.367077 6.279454 26 C 4.676609 11.231785 8.455276 7.312434 7.198431 27 C 6.054819 12.437108 9.474504 8.652720 8.529097 28 C 6.769442 12.661499 9.340985 9.152109 9.039194 29 C 6.321167 11.704463 8.138453 8.421226 8.331272 30 C 5.015782 10.419223 6.934028 7.038939 6.964638 31 C 8.188423 13.987442 10.583788 10.572364 10.451798 32 H 8.233404 5.138603 5.277404 5.570653 6.128352 33 H 4.960680 5.632856 5.553359 2.726672 3.461065 34 H 4.893198 2.568639 4.529817 2.403374 2.092708 35 H 8.320561 2.602669 4.548980 6.102698 5.915054 36 H 3.771115 6.176525 2.225783 3.379566 3.590101 37 H 2.428817 9.530341 7.698469 5.232223 5.119432 38 H 4.376219 11.245096 8.829022 7.146788 7.026257 39 H 6.739354 13.301956 10.498833 9.435150 9.299379 40 H 7.160360 12.066833 8.278754 9.057145 8.976587 41 H 4.971279 9.725757 5.997122 6.609432 6.562728 42 H 4.810252 6.179463 2.386443 3.301434 4.067287 43 H 3.747838 6.593360 3.936380 2.495196 3.429905 6 7 8 9 10 6 N 0.000000 7 N 2.276744 0.000000 8 N 2.197047 1.361710 0.000000 9 N 7.973311 6.872647 5.999440 0.000000 10 N 15.521986 14.279858 13.477397 7.608777 0.000000 11 C 1.360872 1.324703 2.082355 7.946226 15.447288 12 C 1.320396 2.219420 1.352086 6.779589 14.289789 13 C 3.599980 2.432583 1.441538 4.629041 12.047881 14 C 4.293411 3.351774 2.474627 3.783497 11.383211 15 C 4.269979 3.147101 2.850254 4.755315 12.211019 16 C 4.082238 3.611187 3.381818 5.752001 13.172597 17 C 4.640111 4.128649 4.308774 6.865926 14.103191 18 C 5.339533 4.299421 4.789203 7.141670 14.144523 19 C 5.431359 3.872242 4.383053 6.360235 13.266740 20 C 4.947548 3.277150 3.459233 5.168651 12.301845 21 C 5.731478 4.558419 3.763969 2.384328 9.942868 22 C 6.701853 5.780771 4.815887 1.342161 8.906300 23 C 8.420684 7.898409 6.748976 2.313207 7.763520 24 C 8.826723 7.946571 6.947175 1.345606 6.860787 25 C 10.242746 9.244381 8.303389 2.435240 5.395193 26 C 11.235359 10.403156 9.377119 3.717895 4.834069 27 C 12.553806 11.623216 10.644856 4.858610 3.512156 28 C 12.971750 11.818772 10.962934 5.063603 2.593684 29 C 12.127473 10.816527 10.064257 4.214112 3.516367 30 C 10.759776 9.498474 8.716327 2.830039 4.837160 31 C 14.370965 13.164521 12.340320 6.457154 1.168553 32 H 2.149832 2.098432 3.124157 8.880975 16.347666 33 H 2.151688 3.244635 2.135201 6.592695 14.005687 34 H 3.925242 4.024533 3.524508 5.918897 13.355737 35 H 6.103333 5.157461 5.772027 8.113623 14.930599 36 H 6.246938 4.723799 4.199140 2.556854 9.741096 37 H 9.139624 8.793121 7.586838 3.349010 7.692123 38 H 11.072516 10.453273 9.336088 4.073420 5.636114 39 H 13.349192 12.523999 11.495078 5.823459 3.489921 40 H 12.632440 11.171131 10.528568 4.853617 3.496530 41 H 10.169003 8.760585 8.088609 2.462260 5.658844 42 H 4.222891 2.504505 2.054149 4.704706 11.881988 43 H 4.014174 3.254491 2.081765 4.511876 11.745693 11 12 13 14 15 11 C 0.000000 12 C 2.085498 0.000000 13 C 3.463291 2.525719 0.000000 14 C 4.258221 3.241249 1.549536 0.000000 15 C 3.954300 3.617224 2.529533 1.562731 0.000000 16 C 3.976486 3.681889 3.515054 2.560992 1.396017 17 C 4.312942 4.594883 4.638590 3.835174 2.403584 18 C 4.666862 5.360619 5.025572 4.368579 2.808666 19 C 4.598332 5.264891 4.355669 3.833920 2.396593 20 C 4.253059 4.483374 3.125229 2.576640 1.394699 21 C 5.611679 4.635813 2.497366 1.475780 2.479595 22 C 6.767765 5.499758 3.518243 2.568976 3.708730 23 C 8.755369 7.138952 5.534437 4.738609 5.967973 24 C 8.951817 7.574103 5.603766 4.794649 5.884060 25 C 10.306314 8.993788 6.919921 6.158860 7.162058 26 C 11.411446 9.954306 8.024220 7.292466 8.372449 27 C 12.675565 11.277676 9.263359 8.553103 9.574243 28 C 12.949366 11.732221 9.545410 8.845475 9.736613 29 C 11.991313 10.934392 8.641608 7.940812 8.721200 30 C 10.650586 9.566104 7.301925 6.567931 7.387452 31 C 14.317473 13.135663 10.914988 10.236231 11.089225 32 H 1.081138 3.128440 4.449641 5.204929 4.689217 33 H 3.146699 1.080372 2.855057 3.368486 4.046836 34 H 4.182309 3.456475 3.739523 2.775111 2.169944 35 H 5.386486 6.278799 6.088345 5.454930 3.893808 36 H 5.897121 5.262049 2.949028 2.194087 2.700829 37 H 9.582152 7.852219 6.435101 5.686353 6.935175 38 H 11.376567 9.775702 8.048616 7.330190 8.497612 39 H 13.541012 12.057620 10.135600 9.439989 10.505959 40 H 12.388414 11.484615 9.111595 8.439827 9.095638 41 H 9.949964 9.031155 6.685344 5.957263 6.646826 42 H 3.755323 3.345750 1.088741 2.181111 2.840420 43 H 4.133841 2.791859 1.093565 2.154274 3.466608 16 17 18 19 20 16 C 0.000000 17 C 1.388701 0.000000 18 C 2.434035 1.397756 0.000000 19 C 2.759023 2.366336 1.373543 0.000000 20 C 2.401036 2.746680 2.400371 1.366307 0.000000 21 C 3.617749 4.780604 5.099174 4.347196 3.046084 22 C 4.639695 5.860610 6.299898 5.633276 4.381166 23 C 6.648202 7.916930 8.534704 7.999587 6.784694 24 C 6.752000 7.923733 8.323443 7.628181 6.437461 25 C 8.069717 9.170844 9.461135 8.698482 7.562108 26 C 9.197907 10.340442 10.723108 10.020632 8.872880 27 C 10.434625 11.526310 11.825436 11.074846 9.968413 28 C 10.682832 11.680033 11.816198 10.975887 9.938934 29 C 9.732676 10.662324 10.686878 9.785589 8.790769 30 C 8.397731 9.373110 9.459671 8.582316 7.533302 31 C 12.045239 13.003077 13.082844 12.219282 11.224330 32 H 4.609155 4.642200 4.814206 4.844870 4.775092 33 H 4.052732 5.124805 6.047928 5.993248 5.111181 34 H 1.083188 2.134475 3.402305 3.840715 3.396167 35 H 3.404932 2.148983 1.088148 2.173182 3.400567 36 H 3.990283 4.937679 4.953824 3.981724 2.733156 37 H 7.519363 8.800095 9.494893 9.021338 7.817078 38 H 9.226079 10.430063 10.944685 10.329417 9.150497 39 H 11.318270 12.436286 12.794928 12.081963 10.964013 40 H 10.150282 10.986330 10.876510 9.915893 9.004050 41 H 7.720152 8.622882 8.598760 7.659654 6.651498 42 H 4.035107 4.978333 5.065677 4.148188 2.927979 43 H 4.369115 5.588481 6.075325 5.426310 4.160177 21 22 23 24 25 21 C 0.000000 22 C 1.382001 0.000000 23 C 3.803667 2.438343 0.000000 24 C 3.536280 2.228814 1.398426 0.000000 25 C 4.809075 3.603342 2.542071 1.465761 0.000000 26 C 6.028770 4.731368 3.005683 2.503885 1.402610 27 C 7.227611 5.988032 4.389632 3.772845 2.423598 28 C 7.427995 6.337115 5.209926 4.267118 2.801512 29 C 6.480229 5.549145 4.961245 3.755238 2.423008 30 C 5.114439 4.165718 3.789368 2.478452 1.403084 31 C 8.803972 7.746657 6.609303 5.692237 4.226643 32 H 6.523548 7.735874 9.788270 9.934429 11.267661 33 H 4.669386 5.285326 6.606103 7.218897 8.660101 34 H 3.915645 4.711345 6.428952 6.753464 8.132271 35 H 6.147463 7.325466 9.534979 9.294385 10.386329 36 H 1.084830 2.085148 4.469141 3.876278 4.929383 37 H 4.850994 3.502123 1.081510 2.232782 2.927149 38 H 6.205708 4.841899 2.692117 2.737395 2.164818 39 H 8.163588 6.878495 5.044177 4.650187 3.408108 40 H 6.964202 6.192743 5.909594 4.625509 3.407857 41 H 4.481604 3.772720 4.064520 2.666910 2.147084 42 H 2.689757 3.818563 5.971290 5.799569 6.987743 43 H 2.791505 3.425136 5.068980 5.287290 6.603436 26 27 28 29 30 26 C 0.000000 27 C 1.384528 0.000000 28 C 2.412531 1.403336 0.000000 29 C 2.789292 2.428010 1.403619 0.000000 30 C 2.416355 2.790444 2.413158 1.384175 0.000000 31 C 3.714681 2.449826 1.425132 2.452413 3.716546 32 H 12.406771 13.653156 13.875066 12.870849 11.545102 33 H 9.505777 10.857990 11.429980 10.742801 9.375182 34 H 9.147715 10.437300 10.823043 9.984667 8.630787 35 H 11.652518 12.719926 12.661487 11.509388 10.324750 36 H 6.259329 7.332202 7.326038 6.229547 4.929905 37 H 2.864987 4.196315 5.252466 5.291402 4.307400 38 H 1.085602 2.131526 3.390159 3.874830 3.406350 39 H 2.148431 1.084618 2.157244 3.409451 3.875036 40 H 3.874059 3.409283 2.157190 1.084794 2.148114 41 H 3.394479 3.874889 3.400936 2.148146 1.084550 42 H 8.174300 9.326805 9.460580 8.459169 7.174279 43 H 7.589070 8.846526 9.237378 8.450489 7.126397 31 32 33 34 35 31 C 0.000000 32 H 15.228458 0.000000 33 H 12.844311 4.161564 0.000000 34 H 12.211366 4.901051 3.576083 0.000000 35 H 13.893869 5.349297 6.993946 4.277194 0.000000 36 H 8.639927 6.707441 5.466388 4.527374 5.947144 37 H 6.578659 10.633073 7.211682 7.195003 10.487526 38 H 4.579342 12.404674 9.221605 9.050089 11.899414 39 H 2.669648 14.539216 11.571396 11.253998 13.694851 40 H 2.673071 13.215257 11.380251 10.501612 11.643937 41 H 4.597548 10.796341 8.951978 8.066055 9.443206 42 H 10.780905 4.598408 3.839593 4.489823 6.089363 43 H 10.610422 5.164260 2.776099 4.393138 7.145658 36 37 38 39 40 36 H 0.000000 37 H 5.547849 0.000000 38 H 6.609641 2.182417 0.000000 39 H 8.334497 4.638217 2.457295 0.000000 40 H 6.555475 6.319183 4.959565 4.302782 0.000000 41 H 4.117144 4.793811 4.298069 4.959501 2.483754 42 H 2.731662 6.931931 8.328780 10.250412 8.817200 43 H 3.405818 5.877486 7.522645 9.655749 9.006325 41 42 43 41 H 0.000000 42 H 6.457448 0.000000 43 H 6.640978 1.783354 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): 0.3458578 0.0570047 0.0542748 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 2809.9211773385 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4217.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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1904 40. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2673 2479. Error on total polarization charges = 0.00556 SCF Done: E(RM06L) = -1754.60468752 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0064 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 largest alpha MO coefficient is 0.10782553D+02 **** Warning!!: The smallest alpha delta epsilon is 0.10493796D-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= 2.2280, EpsInf= 2.1319) 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= 2.2280, EpsInf= 2.1319) 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= 4.79D+03 5.99D+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= 3.90D+03 9.42D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 2.62D+01 4.29D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.93D-01 3.14D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 4.28D-04 1.38D-03. 115 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 5.10D-07 5.67D-05. 27 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 3.27D-10 9.80D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.08D-13 4.89D-08. 2 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 3.93D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 792 with 132 vectors. Isotropic polarizability for W= 0.000000 505.39 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 -- -88.60922 -24.53211 -24.53126 -19.03392 -14.28420 Alpha occ. eigenvalues -- -14.22096 -14.21701 -14.20021 -14.18581 -10.17891 Alpha occ. eigenvalues -- -10.16180 -10.15619 -10.15038 -10.14242 -10.13449 Alpha occ. eigenvalues -- -10.13165 -10.12986 -10.12502 -10.11687 -10.11420 Alpha occ. eigenvalues -- -10.11277 -10.10854 -10.10392 -10.10377 -10.10233 Alpha occ. eigenvalues -- -10.10083 -10.09431 -10.08315 -10.07954 -10.06715 Alpha occ. eigenvalues -- -7.96234 -5.87374 -5.86964 -5.86597 -1.20549 Alpha occ. eigenvalues -- -1.19990 -1.05355 -1.04249 -0.96133 -0.87921 Alpha occ. eigenvalues -- -0.87718 -0.85418 -0.84207 -0.81695 -0.80178 Alpha occ. eigenvalues -- -0.80041 -0.77700 -0.74687 -0.74403 -0.72028 Alpha occ. eigenvalues -- -0.71371 -0.68735 -0.64197 -0.63028 -0.60546 Alpha occ. eigenvalues -- -0.59777 -0.58510 -0.58044 -0.56984 -0.55981 Alpha occ. eigenvalues -- -0.54791 -0.53766 -0.51843 -0.51232 -0.50330 Alpha occ. eigenvalues -- -0.49460 -0.48250 -0.47149 -0.46606 -0.46178 Alpha occ. eigenvalues -- -0.44920 -0.43614 -0.43053 -0.42810 -0.42290 Alpha occ. eigenvalues -- -0.42019 -0.41401 -0.41036 -0.40413 -0.40068 Alpha occ. eigenvalues -- -0.39486 -0.39310 -0.38990 -0.38536 -0.38260 Alpha occ. eigenvalues -- -0.37314 -0.35888 -0.35648 -0.34416 -0.34074 Alpha occ. eigenvalues -- -0.33809 -0.33212 -0.33000 -0.32200 -0.31175 Alpha occ. eigenvalues -- -0.30380 -0.30132 -0.29667 -0.28859 -0.27705 Alpha occ. eigenvalues -- -0.27110 -0.26449 -0.24873 -0.24849 -0.24320 Alpha occ. eigenvalues -- -0.24106 -0.21730 -0.18221 Alpha virt. eigenvalues -- -0.17172 -0.10142 -0.05763 -0.04564 -0.03266 Alpha virt. eigenvalues -- -0.02506 -0.02055 -0.01813 -0.00106 0.00266 Alpha virt. eigenvalues -- 0.02148 0.04043 0.06174 0.06729 0.07907 Alpha virt. eigenvalues -- 0.08193 0.09638 0.09823 0.10615 0.11529 Alpha virt. eigenvalues -- 0.12522 0.12698 0.12823 0.13090 0.13797 Alpha virt. eigenvalues -- 0.14579 0.14954 0.15459 0.16145 0.16453 Alpha virt. eigenvalues -- 0.17331 0.17760 0.18737 0.19413 0.19859 Alpha virt. eigenvalues -- 0.21130 0.21310 0.22844 0.23238 0.23737 Alpha virt. eigenvalues -- 0.24773 0.26748 0.27200 0.27739 0.28583 Alpha virt. eigenvalues -- 0.30511 0.30692 0.31912 0.33197 0.33786 Alpha virt. eigenvalues -- 0.34552 0.35648 0.36565 0.37732 0.38511 Alpha virt. eigenvalues -- 0.38721 0.40120 0.42271 0.43527 0.44754 Alpha virt. eigenvalues -- 0.45675 0.46897 0.47635 0.48032 0.48481 Alpha virt. eigenvalues -- 0.48958 0.49947 0.50578 0.51412 0.51791 Alpha virt. eigenvalues -- 0.52178 0.52754 0.52806 0.53285 0.54162 Alpha virt. eigenvalues -- 0.54326 0.54679 0.55287 0.55911 0.56054 Alpha virt. eigenvalues -- 0.56803 0.57400 0.57696 0.58343 0.58506 Alpha virt. eigenvalues -- 0.59169 0.59665 0.60040 0.60422 0.60769 Alpha virt. eigenvalues -- 0.61947 0.62471 0.62846 0.64055 0.64485 Alpha virt. eigenvalues -- 0.64683 0.64757 0.65103 0.65410 0.65892 Alpha virt. eigenvalues -- 0.68694 0.69133 0.69325 0.69715 0.70549 Alpha virt. eigenvalues -- 0.70874 0.70966 0.71912 0.72977 0.73886 Alpha virt. eigenvalues -- 0.74342 0.74823 0.75228 0.75674 0.76087 Alpha virt. eigenvalues -- 0.76514 0.76864 0.77363 0.77899 0.78914 Alpha virt. eigenvalues -- 0.79518 0.80218 0.80888 0.81523 0.82257 Alpha virt. eigenvalues -- 0.82617 0.82915 0.83482 0.83754 0.84405 Alpha virt. eigenvalues -- 0.84689 0.85461 0.86215 0.86363 0.86820 Alpha virt. eigenvalues -- 0.87134 0.88346 0.88789 0.89322 0.90699 Alpha virt. eigenvalues -- 0.91078 0.91534 0.92289 0.93483 0.94760 Alpha virt. eigenvalues -- 0.96476 0.96860 0.97954 0.98806 0.99978 Alpha virt. eigenvalues -- 1.00650 1.01724 1.03041 1.04023 1.05463 Alpha virt. eigenvalues -- 1.06505 1.08342 1.09429 1.09936 1.11805 Alpha virt. eigenvalues -- 1.12626 1.13968 1.14767 1.15781 1.16687 Alpha virt. eigenvalues -- 1.18052 1.18971 1.19565 1.20276 1.21064 Alpha virt. eigenvalues -- 1.21357 1.22572 1.22995 1.23798 1.25377 Alpha virt. eigenvalues -- 1.26552 1.26980 1.27560 1.27997 1.29588 Alpha virt. eigenvalues -- 1.29963 1.31536 1.32072 1.32762 1.32827 Alpha virt. eigenvalues -- 1.33186 1.33300 1.35070 1.35464 1.35890 Alpha virt. eigenvalues -- 1.36270 1.37350 1.38994 1.39573 1.39731 Alpha virt. eigenvalues -- 1.40795 1.42866 1.43777 1.44417 1.45039 Alpha virt. eigenvalues -- 1.46472 1.47018 1.47459 1.48743 1.49375 Alpha virt. eigenvalues -- 1.50162 1.51626 1.52913 1.53711 1.55361 Alpha virt. eigenvalues -- 1.56278 1.57976 1.60482 1.61079 1.63021 Alpha virt. eigenvalues -- 1.65645 1.66716 1.67827 1.67894 1.70772 Alpha virt. eigenvalues -- 1.71148 1.72068 1.73798 1.74293 1.74585 Alpha virt. eigenvalues -- 1.75057 1.76627 1.77201 1.77941 1.78823 Alpha virt. eigenvalues -- 1.79220 1.80645 1.81298 1.82063 1.82841 Alpha virt. eigenvalues -- 1.83475 1.85035 1.85253 1.85713 1.86505 Alpha virt. eigenvalues -- 1.87268 1.87599 1.88947 1.90067 1.90300 Alpha virt. eigenvalues -- 1.90845 1.90940 1.91920 1.92988 1.93427 Alpha virt. eigenvalues -- 1.94659 1.95857 1.95952 1.96335 1.96886 Alpha virt. eigenvalues -- 1.99084 1.99225 2.00435 2.00786 2.01359 Alpha virt. eigenvalues -- 2.02534 2.04119 2.04499 2.04727 2.06214 Alpha virt. eigenvalues -- 2.06992 2.07028 2.08585 2.09702 2.10293 Alpha virt. eigenvalues -- 2.11480 2.13139 2.13836 2.15186 2.15994 Alpha virt. eigenvalues -- 2.17633 2.19419 2.21748 2.22607 2.23254 Alpha virt. eigenvalues -- 2.24047 2.25211 2.25431 2.27255 2.28043 Alpha virt. eigenvalues -- 2.28476 2.29822 2.30618 2.31058 2.31779 Alpha virt. eigenvalues -- 2.32208 2.32921 2.35093 2.36487 2.37226 Alpha virt. eigenvalues -- 2.38079 2.38688 2.39877 2.39956 2.40274 Alpha virt. eigenvalues -- 2.41104 2.44073 2.44851 2.45554 2.46312 Alpha virt. eigenvalues -- 2.47347 2.48106 2.48605 2.48987 2.50930 Alpha virt. eigenvalues -- 2.51818 2.53251 2.53709 2.54109 2.54926 Alpha virt. eigenvalues -- 2.56149 2.57178 2.57581 2.60669 2.61489 Alpha virt. eigenvalues -- 2.61527 2.62844 2.63125 2.64307 2.64776 Alpha virt. eigenvalues -- 2.65188 2.65584 2.65908 2.67644 2.67975 Alpha virt. eigenvalues -- 2.69182 2.69308 2.71423 2.72474 2.73178 Alpha virt. eigenvalues -- 2.73955 2.76973 2.78642 2.80292 2.81092 Alpha virt. eigenvalues -- 2.82930 2.83616 2.85087 2.85558 2.86548 Alpha virt. eigenvalues -- 2.87763 2.90904 2.92389 2.93530 2.96412 Alpha virt. eigenvalues -- 2.97870 2.99446 3.01225 3.02562 3.07222 Alpha virt. eigenvalues -- 3.10164 3.10468 3.10987 3.12346 3.16932 Alpha virt. eigenvalues -- 3.18726 3.20929 3.22146 3.23875 3.26455 Alpha virt. eigenvalues -- 3.30091 3.30220 3.35181 3.37873 3.39821 Alpha virt. eigenvalues -- 3.44669 3.44894 3.45711 3.47408 3.48507 Alpha virt. eigenvalues -- 3.49428 3.53575 3.54733 3.57228 3.70642 Alpha virt. eigenvalues -- 3.85201 3.89751 4.00872 4.11600 4.13033 Alpha virt. eigenvalues -- 4.13592 4.17008 4.18403 4.19953 4.21840 Alpha virt. eigenvalues -- 4.22953 4.25661 4.26439 4.29687 4.32586 Alpha virt. eigenvalues -- 4.36353 4.39828 4.41862 4.46335 4.49527 Alpha virt. eigenvalues -- 4.50164 4.50854 4.55335 4.60997 4.70891 Alpha virt. eigenvalues -- 4.73489 4.78540 4.87240 4.99092 5.27531 Alpha virt. eigenvalues -- 5.57756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.340679 -0.000000 -0.000004 0.018526 -0.003454 0.000000 2 F -0.000000 9.145179 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.173181 0.000010 0.000002 -0.000000 4 O 0.018526 0.000000 0.000010 8.254906 0.284671 -0.000064 5 H -0.003454 0.000001 0.000002 0.284671 0.383402 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000064 0.000004 6.773443 7 N -0.000000 0.000000 -0.000066 0.000114 -0.000001 -0.066344 8 N -0.000038 -0.000000 -0.000418 -0.000447 -0.000212 -0.082943 9 N -0.069135 -0.000000 -0.000005 0.000214 -0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000004 0.000011 0.000001 0.000002 0.441092 12 C 0.000008 -0.000000 -0.000010 0.002876 -0.000257 0.502995 13 C -0.000313 0.000000 -0.001304 -0.068513 0.008292 0.005606 14 C -0.001272 -0.000022 -0.002388 0.182454 -0.018309 -0.000039 15 C 0.000644 0.003826 -0.055393 -0.036411 -0.004852 -0.000068 16 C 0.000008 -0.035638 0.002284 -0.002264 0.002004 -0.000358 17 C -0.000004 0.249252 0.000055 0.000930 0.000011 -0.000040 18 C 0.000000 -0.038762 0.002129 -0.000005 -0.000025 -0.000001 19 C -0.000001 0.003890 -0.036666 -0.000097 0.000023 0.000004 20 C -0.000044 0.000066 0.229744 0.002135 0.000264 0.000022 21 C -0.073341 0.000000 -0.001134 -0.050911 -0.004380 -0.000001 22 C 0.242178 0.000000 0.000784 -0.007112 0.001324 0.000000 23 C 0.290705 0.000000 0.000000 0.000568 -0.000125 0.000000 24 C -0.077072 0.000000 -0.000000 0.000022 -0.000000 -0.000000 25 C 0.001499 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000142 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000002 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 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000118 -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 -0.040347 33 H 0.000030 0.000000 0.000000 0.002910 -0.000108 -0.028053 34 H -0.000009 -0.001028 -0.000017 0.008785 -0.001431 0.000057 35 H -0.000000 -0.000209 -0.000011 -0.000000 0.000000 0.000000 36 H 0.004154 -0.000000 0.014601 0.002622 0.000013 -0.000000 37 H -0.029298 0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H 0.000012 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 -0.000007 -0.000000 0.009494 0.002703 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0.000249 0.000139 16 C -0.001159 0.003907 0.000000 0.000000 0.000086 0.001948 17 C 0.000222 -0.000206 -0.000000 0.000000 0.000417 -0.000033 18 C -0.000152 0.000065 0.000000 0.000000 0.000048 0.000001 19 C 0.000114 -0.000322 -0.000000 0.000000 0.000012 -0.000029 20 C 0.002748 -0.001463 -0.000010 0.000000 -0.000055 0.000007 21 C -0.000119 0.004554 -0.051685 0.000000 -0.000004 0.000255 22 C -0.000001 0.000003 0.369812 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.115463 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.454725 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.062129 0.000009 -0.000000 0.000000 26 C -0.000000 -0.000000 0.004473 -0.000091 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000121 0.000226 0.000000 0.000000 28 C -0.000000 -0.000000 0.000000 -0.088129 -0.000000 0.000000 29 C -0.000000 0.000000 0.000557 0.000313 0.000000 -0.000000 30 C -0.000000 0.000000 -0.008486 -0.000088 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.863492 0.000000 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0.001803 -0.000238 21 C -0.000000 -0.000000 0.000027 0.000403 0.000001 0.359437 22 C -0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.030129 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000055 24 C -0.000007 0.000000 0.000000 -0.000000 0.000000 0.000321 25 C 0.000653 -0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004775 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039996 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.267765 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040090 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004287 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.676799 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.503595 -0.000097 0.000000 0.000000 0.000000 33 H -0.000000 -0.000097 0.478426 0.000041 0.000000 -0.000001 34 H -0.000000 0.000000 0.000041 0.536370 -0.000140 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000140 0.524061 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000024 0.000000 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0.000002 10 N 0.000000 -0.000000 0.000730 0.000694 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000162 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003504 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.383430 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.031687 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005502 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000086 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000012 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 0.000075 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000344 21 C -0.000079 0.000000 0.000000 -0.000000 -0.000019 -0.001249 22 C 0.002933 -0.000002 -0.000000 -0.000000 -0.000273 0.000260 23 C 0.362361 0.003720 0.000003 0.000002 0.000499 0.000000 24 C -0.008704 -0.008613 -0.000145 -0.000131 -0.008924 0.000000 25 C -0.003504 -0.035884 0.001475 0.001521 -0.034805 0.000000 26 C 0.001574 0.369988 -0.025903 0.000459 0.003596 0.000000 27 C 0.000080 -0.027540 0.375525 0.003369 0.000487 -0.000000 28 C -0.000000 0.002451 -0.034753 -0.035681 0.002403 0.000000 29 C 0.000001 0.000547 0.003290 0.376099 -0.030591 0.000000 30 C -0.000183 0.003917 0.000503 -0.025306 0.375507 0.000000 31 C 0.000000 -0.000179 -0.003455 -0.003673 -0.000147 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000106 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 0.000061 0.000011 37 H 0.459990 0.000706 0.000000 0.000000 -0.000006 0.000000 38 H 0.000706 0.548089 -0.003871 0.000017 -0.000146 0.000000 39 H 0.000000 -0.003871 0.504200 -0.000138 0.000016 0.000000 40 H 0.000000 0.000017 -0.000138 0.502196 -0.003425 0.000000 41 H -0.000006 -0.000146 0.000016 -0.003425 0.503172 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.491347 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019099 43 1 S 0.000701 2 F -0.000000 3 F 0.000135 4 O -0.001685 5 H -0.000211 6 N 0.000077 7 N 0.002610 8 N -0.036648 9 N -0.000022 10 N 0.000000 11 C -0.000257 12 C -0.001301 13 C 0.388787 14 C -0.040831 15 C 0.005527 16 C 0.000029 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000027 21 C -0.002517 22 C 0.001110 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 0.000006 33 H 0.000566 34 H -0.000010 35 H -0.000000 36 H 0.000116 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019099 43 H 0.526837 Mulliken charges: 1 1 S 0.354504 2 F -0.326552 3 F -0.335016 4 O -0.596938 5 H 0.353547 6 N -0.504872 7 N -0.290494 8 N -0.274892 9 N -0.510464 10 N -0.499213 11 C 0.195595 12 C 0.262376 13 C -0.079764 14 C 0.235853 15 C -0.016378 16 C -0.243121 17 C 0.420868 18 C -0.238406 19 C -0.137245 20 C 0.369499 21 C -0.137238 22 C 0.074957 23 C -0.389315 24 C 0.319269 25 C 0.064089 26 C -0.155804 27 C -0.135669 28 C 0.068900 29 C -0.130331 30 C -0.144654 31 C 0.269778 32 H 0.168009 33 H 0.186815 34 H 0.154022 35 H 0.171441 36 H 0.204382 37 H 0.210498 38 H 0.146802 39 H 0.182523 40 H 0.184003 41 H 0.179111 42 H 0.193461 43 H 0.176064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.354504 2 F -0.326552 3 F -0.335016 4 O -0.243391 6 N -0.504872 7 N -0.290494 8 N -0.274892 9 N -0.510464 10 N -0.499213 11 C 0.363604 12 C 0.449191 13 C 0.289761 14 C 0.235853 15 C -0.016378 16 C -0.089099 17 C 0.420868 18 C -0.066965 19 C -0.137245 20 C 0.369499 21 C 0.067144 22 C 0.074957 23 C -0.178817 24 C 0.319269 25 C 0.064089 26 C -0.009002 27 C 0.046855 28 C 0.068900 29 C 0.053672 30 C 0.034457 31 C 0.269778 APT charges: 1 1 S 0.206728 2 F -0.734634 3 F -0.342350 4 O -0.481438 5 H 0.206297 6 N -0.548221 7 N -0.269949 8 N -0.373184 9 N -0.255777 10 N -0.528907 11 C 0.277930 12 C 0.392222 13 C 0.503106 14 C 0.131208 15 C 0.308200 16 C -0.245572 17 C 0.730120 18 C 0.400799 19 C -0.542247 20 C 0.120073 21 C 0.235197 22 C 0.212273 23 C -0.503777 24 C 0.139957 25 C 0.201641 26 C -0.148589 27 C 0.080423 28 C -0.098513 29 C 0.027112 30 C -0.181325 31 C 0.427262 32 H 0.052624 33 H 0.090703 34 H 0.097827 35 H -0.007656 36 H 0.057954 37 H 0.121459 38 H 0.058098 39 H 0.034302 40 H 0.039049 41 H 0.093682 42 H 0.040447 43 H -0.024553 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.206728 2 F -0.734634 3 F -0.342350 4 O -0.275142 6 N -0.548221 7 N -0.269949 8 N -0.373184 9 N -0.255777 10 N -0.528907 11 C 0.330554 12 C 0.482925 13 C 0.519000 14 C 0.131208 15 C 0.308200 16 C -0.147745 17 C 0.730120 18 C 0.393143 19 C -0.542247 20 C 0.120073 21 C 0.293151 22 C 0.212273 23 C -0.382319 24 C 0.139957 25 C 0.201641 26 C -0.090491 27 C 0.114725 28 C -0.098513 29 C 0.066162 30 C -0.087643 31 C 0.427262 Electronic spatial extent (au): = 102074.1769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2456 Y= -6.3390 Z= 2.8664 Tot= 6.9613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.7283 YY= -268.1916 ZZ= -217.4905 XY= -9.9245 XZ= 27.3225 YZ= -44.3060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.0751 YY= -45.3881 ZZ= 5.3130 XY= -9.9245 XZ= 27.3225 YZ= -44.3060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.3952 YYY= -5062.9186 ZZZ= -5460.4913 XYY= -516.7477 XXY= -1395.0263 XXZ= -1172.3208 XZZ= -48.1159 YZZ= -2421.1330 YYZ= -1971.4887 XYZ= 129.6536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7380.0470 YYYY= -74164.0499 ZZZZ= -113437.2219 XXXY= -8396.7686 XXXZ= -5635.6137 YYYX= -9955.2598 YYYZ= -36341.6457 ZZZX= -2270.7619 ZZZY= -52321.0880 XXYY= -12272.2704 XXZZ= -12620.8155 YYZZ= -35600.7838 XXYZ= -9099.6352 YYXZ= -1398.1529 ZZXY= -810.3688 N-N= 2.809921177338D+03 E-N=-9.727799514450D+03 KE= 1.743376258276D+03 Exact polarizability: 185.650 -38.511 387.275 -26.512-152.770 943.235 Approx polarizability: 426.919-704.2543719.833 980.899********8274.437 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 --- -2.4433 0.0015 0.0016 0.0018 2.5873 3.2721 Low frequencies --- 16.4224 20.1016 30.0716 Diagonal vibrational polarizability: 158.0696623 106.2863874 146.1066131 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 -- 16.3356 20.0445 30.0365 Red. masses -- 8.1885 4.4210 7.4904 Frc consts -- 0.0013 0.0010 0.0040 IR Inten -- 0.7918 0.1660 1.5734 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.01 -0.02 -0.05 -0.01 -0.01 -0.15 -0.08 -0.00 2 9 0.17 -0.02 -0.19 0.05 -0.07 -0.03 -0.01 -0.03 0.06 3 9 -0.13 0.02 0.01 -0.07 0.00 0.00 0.07 -0.07 0.03 4 8 -0.10 0.02 -0.01 0.03 -0.00 0.00 0.06 -0.07 -0.00 5 1 -0.10 0.01 -0.05 0.03 -0.02 -0.02 0.06 -0.08 -0.03 6 7 0.10 -0.02 0.13 0.05 0.06 0.01 -0.03 0.23 -0.13 7 7 0.03 -0.00 0.09 0.00 0.06 0.02 0.05 0.14 0.07 8 7 -0.02 0.01 0.09 0.01 0.05 0.01 0.04 0.05 -0.02 9 7 -0.12 0.01 -0.01 -0.02 -0.01 -0.00 -0.01 -0.05 -0.01 10 7 0.24 -0.03 0.09 0.11 0.02 0.02 0.14 0.14 -0.02 11 6 0.10 -0.02 0.11 0.02 0.07 0.02 0.01 0.24 0.00 12 6 0.02 -0.00 0.12 0.04 0.05 0.01 -0.01 0.11 -0.14 13 6 -0.10 0.03 0.07 -0.00 0.03 0.01 0.06 -0.06 0.01 14 6 -0.11 0.02 -0.01 -0.00 -0.00 0.00 0.06 -0.08 0.01 15 6 -0.05 0.01 -0.05 -0.01 -0.02 -0.00 0.05 -0.06 0.03 16 6 0.03 0.00 -0.10 0.02 -0.04 -0.01 0.03 -0.05 0.03 17 6 0.10 -0.01 -0.14 0.02 -0.05 -0.02 0.01 -0.04 0.05 18 6 0.09 -0.01 -0.15 -0.02 -0.05 -0.02 0.01 -0.04 0.07 19 6 0.01 0.00 -0.10 -0.05 -0.03 -0.01 0.03 -0.05 0.06 20 6 -0.06 0.01 -0.05 -0.04 -0.02 -0.01 0.05 -0.06 0.04 21 6 -0.16 0.02 -0.02 -0.01 -0.01 0.00 0.06 -0.08 0.01 22 6 -0.13 0.01 -0.02 -0.02 -0.01 -0.00 -0.02 -0.07 -0.00 23 6 -0.05 0.01 -0.01 -0.06 -0.01 -0.01 -0.18 -0.06 -0.01 24 6 -0.07 0.00 -0.00 -0.04 -0.01 -0.01 -0.09 -0.04 -0.01 25 6 -0.02 -0.00 0.01 -0.03 -0.01 -0.00 -0.07 -0.01 -0.02 26 6 0.13 0.00 0.03 -0.24 -0.03 -0.04 0.05 0.03 0.03 27 6 0.20 -0.00 0.05 -0.20 -0.02 -0.04 0.10 0.06 0.03 28 6 0.10 -0.02 0.05 0.04 0.01 0.01 0.02 0.06 -0.02 29 6 -0.05 -0.02 0.02 0.24 0.03 0.05 -0.10 0.02 -0.07 30 6 -0.11 -0.02 0.01 0.21 0.02 0.04 -0.14 -0.02 -0.07 31 6 0.18 -0.03 0.07 0.08 0.02 0.02 0.09 0.10 -0.02 32 1 0.15 -0.03 0.11 0.02 0.08 0.02 0.01 0.33 0.05 33 1 -0.00 0.01 0.12 0.06 0.05 0.00 -0.02 0.06 -0.23 34 1 0.04 0.00 -0.10 0.05 -0.04 -0.01 0.03 -0.05 0.02 35 1 0.14 -0.02 -0.20 -0.02 -0.07 -0.03 -0.02 -0.03 0.09 36 1 -0.19 0.02 -0.02 -0.01 -0.01 0.00 0.11 -0.08 0.02 37 1 -0.01 0.01 -0.00 -0.06 -0.01 -0.02 -0.28 -0.05 -0.02 38 1 0.22 0.01 0.04 -0.44 -0.05 -0.08 0.13 0.03 0.07 39 1 0.32 0.00 0.07 -0.37 -0.04 -0.07 0.20 0.10 0.06 40 1 -0.12 -0.04 0.02 0.43 0.05 0.09 -0.16 0.02 -0.11 41 1 -0.23 -0.02 -0.01 0.36 0.04 0.07 -0.23 -0.05 -0.10 42 1 -0.11 0.03 0.07 -0.02 0.04 0.02 0.06 -0.08 0.09 43 1 -0.13 0.04 0.11 0.01 0.04 0.01 0.06 -0.12 -0.05 4 5 6 A A A Frequencies -- 34.3947 42.5465 48.6963 Red. masses -- 8.5655 8.4990 8.1269 Frc consts -- 0.0060 0.0091 0.0114 IR Inten -- 0.5339 1.1428 0.6396 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.03 -0.07 0.15 -0.10 0.03 -0.05 -0.05 -0.02 2 9 -0.23 -0.01 0.16 -0.10 0.17 -0.04 0.22 0.05 -0.09 3 9 0.04 0.04 -0.07 -0.05 -0.05 0.09 -0.17 0.06 0.19 4 8 0.09 0.04 -0.02 -0.09 -0.06 -0.08 0.09 0.02 -0.01 5 1 0.09 0.02 -0.04 -0.09 -0.06 -0.04 0.10 -0.00 -0.04 6 7 0.30 -0.12 0.12 0.17 0.04 0.05 0.00 -0.12 0.02 7 7 0.05 -0.05 -0.05 0.07 0.01 0.10 -0.18 -0.06 -0.15 8 7 0.09 0.01 0.02 -0.01 -0.02 0.05 0.00 0.01 -0.05 9 7 -0.02 0.03 -0.04 -0.09 -0.11 -0.04 0.07 -0.05 0.01 10 7 0.13 -0.05 0.02 0.00 0.22 -0.13 0.02 0.12 -0.06 11 6 0.17 -0.13 0.01 0.17 0.04 0.09 -0.17 -0.13 -0.10 12 6 0.24 -0.04 0.13 0.06 -0.00 0.03 0.11 -0.04 0.04 13 6 0.05 0.08 -0.01 -0.08 -0.06 0.04 0.05 0.07 -0.06 14 6 0.06 0.04 -0.02 -0.09 -0.06 -0.03 0.07 0.02 0.01 15 6 0.02 0.02 -0.01 -0.06 -0.01 -0.02 0.01 0.03 0.05 16 6 -0.05 0.01 0.05 -0.07 0.05 -0.05 0.11 0.03 -0.02 17 6 -0.15 0.00 0.10 -0.08 0.11 -0.01 0.09 0.05 0.01 18 6 -0.18 0.00 0.10 -0.08 0.11 0.07 -0.05 0.06 0.11 19 6 -0.10 0.02 0.04 -0.06 0.06 0.10 -0.15 0.06 0.19 20 6 -0.01 0.03 -0.02 -0.05 -0.01 0.05 -0.11 0.04 0.15 21 6 0.04 0.04 -0.02 -0.14 -0.10 -0.03 0.10 -0.03 0.03 22 6 -0.02 0.04 -0.04 -0.05 -0.11 -0.02 0.06 -0.05 0.01 23 6 -0.14 0.01 -0.08 0.18 -0.09 0.04 -0.08 -0.06 -0.02 24 6 -0.08 0.02 -0.06 0.04 -0.09 -0.00 -0.01 -0.05 -0.01 25 6 -0.06 0.00 -0.05 0.02 -0.05 -0.02 -0.01 -0.03 -0.01 26 6 -0.01 -0.01 -0.05 -0.02 -0.01 0.01 0.01 -0.01 0.01 27 6 0.03 -0.02 -0.04 -0.03 0.05 -0.01 0.02 0.03 0.00 28 6 0.02 -0.02 -0.02 0.01 0.07 -0.07 0.00 0.03 -0.04 29 6 -0.04 -0.01 -0.02 0.05 0.02 -0.10 -0.02 0.00 -0.06 30 6 -0.08 -0.00 -0.03 0.06 -0.04 -0.08 -0.02 -0.03 -0.05 31 6 0.08 -0.04 0.00 0.01 0.14 -0.10 0.01 0.07 -0.05 32 1 0.17 -0.19 -0.02 0.25 0.07 0.12 -0.30 -0.19 -0.16 33 1 0.31 -0.00 0.20 0.02 -0.02 -0.01 0.26 -0.00 0.13 34 1 -0.03 0.01 0.05 -0.08 0.05 -0.10 0.22 0.03 -0.09 35 1 -0.26 -0.01 0.15 -0.09 0.16 0.11 -0.08 0.05 0.13 36 1 0.07 0.04 -0.02 -0.23 -0.10 -0.03 0.13 -0.03 0.07 37 1 -0.20 0.01 -0.10 0.31 -0.07 0.07 -0.16 -0.06 -0.04 38 1 0.01 -0.00 -0.06 -0.06 -0.02 0.05 0.03 -0.01 0.04 39 1 0.08 -0.02 -0.04 -0.06 0.09 0.02 0.04 0.05 0.02 40 1 -0.05 -0.02 -0.01 0.08 0.03 -0.15 -0.03 0.00 -0.09 41 1 -0.12 0.01 -0.03 0.09 -0.08 -0.10 -0.04 -0.05 -0.07 42 1 0.02 0.10 -0.05 -0.09 -0.07 0.09 0.01 0.09 -0.12 43 1 0.06 0.13 0.04 -0.12 -0.08 0.05 0.11 0.13 -0.05 7 8 9 A A A Frequencies -- 58.9648 73.3472 88.2725 Red. masses -- 9.9294 5.8717 8.3801 Frc consts -- 0.0203 0.0186 0.0385 IR Inten -- 0.6021 1.1280 0.4312 Atom AN X Y Z X Y Z X Y Z 1 16 0.24 0.02 0.04 0.03 0.03 -0.00 -0.03 -0.03 -0.10 2 9 0.00 0.01 0.05 0.06 -0.03 -0.02 -0.04 -0.09 0.11 3 9 0.08 0.01 -0.01 -0.10 0.04 0.05 -0.02 0.12 -0.05 4 8 0.07 0.02 0.02 0.01 0.01 0.01 0.07 0.11 0.04 5 1 0.08 -0.01 0.07 0.00 0.03 -0.01 0.07 0.08 -0.00 6 7 -0.12 -0.04 0.01 -0.12 -0.04 -0.06 -0.24 -0.05 0.14 7 7 -0.09 -0.01 -0.04 0.32 -0.05 0.02 0.12 0.01 0.06 8 7 0.01 0.01 -0.00 0.01 -0.05 -0.03 0.03 0.07 0.11 9 7 -0.19 -0.02 -0.04 0.02 0.03 -0.01 0.01 -0.08 0.03 10 7 0.39 0.04 0.08 0.08 -0.05 0.04 -0.04 0.24 -0.18 11 6 -0.16 -0.04 -0.03 0.23 -0.04 0.00 -0.04 -0.06 0.08 12 6 -0.01 -0.01 0.03 -0.25 -0.05 -0.08 -0.18 0.03 0.15 13 6 0.04 0.04 0.00 0.03 -0.02 -0.03 0.02 0.15 0.09 14 6 0.04 0.02 0.02 0.03 0.01 -0.01 0.02 0.11 0.05 15 6 0.03 0.01 0.02 0.03 0.00 -0.00 0.02 0.08 0.02 16 6 0.01 0.01 0.04 0.07 -0.01 -0.03 0.01 0.03 0.07 17 6 0.03 0.01 0.03 -0.00 -0.01 0.01 -0.00 -0.03 0.03 18 6 0.07 0.01 -0.00 -0.14 -0.00 0.09 0.04 -0.04 -0.07 19 6 0.09 0.01 -0.02 -0.17 0.01 0.10 0.06 0.01 -0.11 20 6 0.06 0.01 -0.00 -0.08 0.01 0.05 0.03 0.07 -0.05 21 6 -0.01 0.02 0.00 0.05 0.02 -0.00 -0.02 0.06 0.04 22 6 -0.02 0.00 -0.00 0.04 0.03 -0.00 -0.01 -0.01 -0.00 23 6 0.10 -0.00 0.01 -0.00 0.03 -0.01 -0.01 -0.11 -0.08 24 6 -0.14 -0.02 -0.03 -0.01 0.03 -0.02 0.01 -0.13 -0.01 25 6 -0.23 -0.03 -0.05 -0.04 0.03 -0.02 0.04 -0.14 -0.01 26 6 -0.23 -0.03 -0.05 -0.04 0.01 -0.03 0.04 -0.11 0.02 27 6 -0.15 -0.02 -0.04 -0.03 -0.00 -0.02 0.04 -0.05 0.00 28 6 -0.08 -0.01 -0.02 -0.03 -0.00 -0.01 0.04 -0.05 -0.05 29 6 -0.16 -0.02 -0.04 -0.05 0.01 -0.00 0.05 -0.08 -0.08 30 6 -0.24 -0.03 -0.06 -0.05 0.02 -0.01 0.05 -0.13 -0.06 31 6 0.15 0.01 0.03 0.02 -0.02 0.01 0.01 0.07 -0.10 32 1 -0.25 -0.06 -0.06 0.43 -0.04 0.04 -0.02 -0.12 0.05 33 1 0.05 0.01 0.06 -0.53 -0.04 -0.13 -0.30 0.07 0.19 34 1 -0.02 0.01 0.06 0.16 -0.01 -0.07 -0.01 0.03 0.12 35 1 0.07 0.01 -0.01 -0.21 -0.02 0.13 0.06 -0.08 -0.11 36 1 -0.12 0.01 -0.01 0.06 0.02 -0.01 -0.03 0.06 0.09 37 1 0.21 0.00 0.03 -0.02 0.03 -0.01 -0.02 -0.14 -0.12 38 1 -0.27 -0.04 -0.06 -0.04 0.02 -0.04 0.04 -0.11 0.05 39 1 -0.12 -0.02 -0.03 -0.02 -0.01 -0.03 0.04 -0.02 0.03 40 1 -0.13 -0.02 -0.03 -0.05 0.01 0.01 0.06 -0.08 -0.12 41 1 -0.26 -0.04 -0.06 -0.06 0.03 -0.00 0.06 -0.16 -0.09 42 1 0.03 0.04 -0.02 0.05 -0.01 -0.07 -0.01 0.17 0.02 43 1 0.06 0.05 0.00 0.03 -0.00 -0.01 0.02 0.21 0.14 10 11 12 A A A Frequencies -- 104.1707 129.5079 138.6682 Red. masses -- 6.7858 7.7853 9.7242 Frc consts -- 0.0434 0.0769 0.1102 IR Inten -- 1.9742 2.0390 2.0697 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.02 0.04 -0.02 0.07 -0.05 -0.04 -0.05 -0.01 2 9 -0.04 -0.02 0.03 0.10 -0.03 -0.08 -0.16 0.04 0.04 3 9 -0.10 0.06 0.04 0.12 0.01 -0.16 -0.20 -0.00 0.14 4 8 -0.06 0.03 0.01 -0.19 0.03 0.04 -0.01 -0.03 -0.03 5 1 -0.05 0.03 0.12 -0.21 0.13 -0.00 -0.01 -0.03 -0.06 6 7 0.19 -0.02 -0.08 0.04 0.05 -0.00 -0.10 0.02 0.09 7 7 0.02 0.00 -0.14 -0.08 -0.02 0.12 0.01 0.01 0.12 8 7 -0.13 0.02 -0.14 0.00 -0.08 0.06 0.08 0.01 0.12 9 7 0.14 -0.03 0.09 0.22 0.05 0.08 0.31 0.00 0.02 10 7 0.08 0.14 0.02 0.15 0.21 -0.04 0.20 -0.25 0.08 11 6 0.20 -0.02 -0.10 -0.06 0.06 0.07 -0.09 0.02 0.10 12 6 -0.01 0.01 -0.11 0.07 -0.04 -0.01 0.01 0.01 0.11 13 6 -0.07 0.04 -0.13 -0.02 -0.15 0.06 -0.00 -0.00 0.09 14 6 -0.04 0.03 0.02 -0.05 0.01 0.00 -0.02 -0.03 -0.02 15 6 -0.10 0.05 0.05 0.01 0.01 -0.03 0.01 -0.02 -0.04 16 6 -0.11 0.03 0.07 0.04 0.00 -0.04 -0.01 -0.01 -0.05 17 6 -0.01 -0.00 -0.00 -0.02 -0.01 -0.02 -0.02 0.01 -0.03 18 6 0.15 -0.01 -0.14 -0.17 0.00 0.06 0.11 -0.00 -0.10 19 6 0.12 0.00 -0.13 -0.15 0.01 0.04 0.09 -0.01 -0.07 20 6 -0.03 0.04 -0.01 -0.00 0.01 -0.05 -0.03 -0.02 -0.01 21 6 0.09 0.00 0.07 0.05 0.07 0.01 0.05 -0.04 -0.01 22 6 0.11 -0.01 0.08 0.12 0.08 0.04 0.17 -0.04 0.01 23 6 -0.04 -0.05 0.03 0.05 0.01 -0.04 0.01 -0.01 0.00 24 6 0.04 -0.05 0.07 0.14 0.01 0.03 0.19 0.02 0.00 25 6 -0.02 -0.06 0.06 0.05 -0.05 0.03 0.09 0.06 -0.05 26 6 -0.05 -0.05 0.07 -0.02 -0.07 0.00 -0.01 0.07 -0.06 27 6 -0.07 -0.03 0.06 -0.11 -0.10 -0.01 -0.13 0.09 -0.10 28 6 -0.07 -0.03 0.04 -0.13 -0.10 0.00 -0.15 0.10 -0.14 29 6 -0.08 -0.05 0.03 -0.12 -0.09 0.01 -0.12 0.08 -0.14 30 6 -0.05 -0.06 0.04 -0.03 -0.07 0.03 0.00 0.06 -0.11 31 6 -0.01 0.04 0.04 -0.02 -0.01 -0.01 -0.02 0.00 -0.07 32 1 0.35 -0.04 -0.09 -0.11 0.12 0.10 -0.17 0.02 0.09 33 1 -0.09 0.02 -0.10 0.15 -0.08 -0.06 0.04 0.01 0.11 34 1 -0.18 0.03 0.14 0.10 0.00 -0.07 -0.05 -0.01 -0.04 35 1 0.29 -0.02 -0.25 -0.26 -0.01 0.12 0.20 0.01 -0.15 36 1 0.14 0.00 0.11 0.14 0.08 0.00 0.09 -0.04 0.01 37 1 -0.12 -0.06 0.00 -0.03 -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 -0.02 -0.17 0.12 -0.09 40 1 -0.09 -0.05 0.01 -0.16 -0.10 0.01 -0.16 0.08 -0.18 41 1 -0.05 -0.07 0.03 -0.01 -0.05 0.04 0.04 0.04 -0.12 42 1 -0.08 0.06 -0.18 0.08 -0.19 0.15 -0.04 0.00 0.11 43 1 -0.00 0.08 -0.15 -0.12 -0.25 0.04 -0.05 0.00 0.13 13 14 15 A A A Frequencies -- 157.7048 161.7388 178.3281 Red. masses -- 7.8763 9.4372 8.9654 Frc consts -- 0.1154 0.1455 0.1680 IR Inten -- 4.9418 6.8856 1.7332 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.08 0.08 -0.00 0.11 -0.02 0.05 -0.10 0.09 2 9 -0.02 0.12 -0.17 -0.20 0.10 0.01 -0.10 -0.03 0.05 3 9 0.13 -0.09 -0.16 -0.20 -0.11 0.20 -0.12 0.26 -0.10 4 8 0.21 -0.03 -0.10 0.10 -0.07 -0.03 -0.07 0.02 -0.15 5 1 0.23 -0.17 -0.13 0.11 -0.10 -0.10 -0.09 0.10 -0.04 6 7 -0.10 -0.05 0.08 -0.06 0.00 -0.03 -0.04 0.02 -0.07 7 7 0.09 0.05 -0.09 0.04 -0.01 0.02 0.02 -0.05 0.06 8 7 0.05 0.14 -0.00 0.12 -0.03 0.02 0.14 -0.10 0.03 9 7 0.10 -0.04 0.04 -0.01 0.12 -0.03 0.00 -0.08 0.01 10 7 0.05 0.06 0.10 -0.02 0.33 -0.08 -0.11 0.00 0.08 11 6 0.00 -0.06 -0.04 -0.06 0.01 -0.01 -0.08 0.03 0.01 12 6 -0.06 0.08 0.09 0.05 -0.02 -0.01 0.11 -0.07 -0.06 13 6 0.01 0.19 -0.03 0.06 -0.03 0.01 0.08 -0.13 0.02 14 6 0.02 -0.01 -0.06 0.05 -0.06 -0.05 0.05 0.00 -0.06 15 6 -0.02 -0.05 -0.09 0.07 -0.10 -0.09 0.14 0.11 -0.11 16 6 -0.04 -0.01 -0.12 0.07 -0.06 -0.13 0.17 0.09 -0.13 17 6 -0.06 0.05 -0.09 0.01 0.00 -0.06 0.01 0.03 -0.07 18 6 -0.11 0.05 -0.00 0.10 0.00 -0.05 -0.08 0.03 -0.10 19 6 -0.06 0.00 -0.01 0.08 -0.03 -0.01 -0.06 0.05 -0.13 20 6 0.01 -0.05 -0.09 -0.01 -0.09 0.01 0.02 0.13 -0.12 21 6 -0.04 -0.09 -0.02 -0.00 0.01 -0.07 0.08 -0.08 0.00 22 6 0.03 -0.08 0.02 0.00 0.09 -0.03 0.06 -0.09 0.02 23 6 -0.01 -0.03 0.09 -0.01 0.12 -0.03 -0.10 -0.06 0.06 24 6 0.06 -0.01 0.07 -0.01 0.12 -0.03 -0.09 -0.05 0.03 25 6 0.04 0.00 0.08 -0.00 0.03 0.01 -0.10 -0.02 0.04 26 6 -0.01 0.01 0.08 0.02 -0.05 -0.05 -0.05 0.01 0.08 27 6 -0.07 0.00 0.08 0.02 -0.17 0.00 0.04 0.04 0.10 28 6 -0.09 -0.00 0.08 -0.00 -0.19 0.11 0.07 0.05 0.10 29 6 -0.07 -0.01 0.08 -0.02 -0.12 0.17 0.04 0.02 0.07 30 6 -0.01 -0.00 0.09 -0.03 0.00 0.12 -0.05 -0.01 0.05 31 6 -0.05 0.02 0.09 -0.01 -0.08 0.07 0.02 0.04 0.10 32 1 0.01 -0.15 -0.09 -0.14 0.02 -0.01 -0.20 0.09 0.02 33 1 -0.11 0.14 0.18 0.09 -0.03 -0.02 0.19 -0.10 -0.11 34 1 -0.04 -0.01 -0.16 0.05 -0.06 -0.16 0.23 0.09 -0.12 35 1 -0.15 0.08 0.04 0.13 0.03 -0.04 -0.15 0.00 -0.07 36 1 -0.08 -0.09 -0.01 -0.03 0.01 -0.15 0.08 -0.08 0.04 37 1 -0.06 -0.02 0.10 -0.02 0.12 -0.03 -0.15 -0.05 0.07 38 1 0.01 0.01 0.10 0.04 -0.04 -0.13 -0.08 0.00 0.10 39 1 -0.09 -0.01 0.07 0.04 -0.25 -0.06 0.07 0.05 0.11 40 1 -0.09 -0.01 0.07 -0.04 -0.13 0.26 0.07 0.03 0.05 41 1 0.01 0.01 0.10 -0.05 0.08 0.19 -0.08 -0.01 0.05 42 1 -0.12 0.24 -0.08 0.04 -0.02 0.01 0.15 -0.15 0.07 43 1 0.08 0.30 0.02 0.04 -0.02 0.03 -0.01 -0.19 0.03 16 17 18 A A A Frequencies -- 193.0622 226.3447 252.7089 Red. masses -- 7.5679 7.4195 6.9139 Frc consts -- 0.1662 0.2240 0.2601 IR Inten -- 0.8097 7.4866 0.6971 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 0.01 -0.08 0.12 0.12 -0.07 0.02 -0.09 -0.02 0.10 3 9 -0.01 0.12 0.02 0.02 0.11 -0.04 0.05 -0.01 0.03 4 8 0.02 0.01 -0.06 -0.01 -0.05 -0.13 -0.11 0.01 0.10 5 1 0.02 0.02 -0.11 0.00 -0.08 0.06 -0.13 0.09 -0.00 6 7 0.02 -0.01 -0.06 -0.02 0.00 0.04 0.07 -0.01 0.08 7 7 0.00 -0.02 -0.05 0.01 0.00 0.04 -0.12 0.06 -0.08 8 7 0.00 -0.02 -0.05 0.02 0.01 0.04 -0.22 0.10 -0.04 9 7 -0.18 -0.03 -0.05 0.05 0.03 -0.10 0.07 0.00 0.01 10 7 0.15 0.04 0.06 0.03 0.10 -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 0.06 0.09 0.15 -0.01 -0.09 16 6 0.12 0.03 0.01 -0.16 0.07 0.15 0.33 -0.03 -0.18 17 6 0.06 -0.01 0.03 -0.04 0.02 0.07 0.11 -0.02 -0.05 18 6 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.04 -0.01 0.06 19 6 0.02 0.02 -0.00 -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 -0.24 -0.04 -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 0.02 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 -0.01 0.00 -0.08 27 6 -0.12 -0.01 -0.00 0.04 -0.13 -0.15 0.02 -0.05 -0.07 28 6 -0.20 -0.02 -0.01 0.01 -0.15 -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 0.02 0.05 -0.01 0.14 0.01 -0.02 0.04 -0.03 31 6 -0.11 -0.01 0.01 0.02 -0.15 -0.05 0.04 -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 0.02 -0.02 -0.07 -0.02 0.01 0.05 -0.19 0.11 0.11 34 1 0.16 0.03 0.01 -0.19 0.07 0.19 0.42 -0.03 -0.22 35 1 -0.06 -0.02 0.06 0.09 0.00 -0.07 -0.19 -0.00 0.17 36 1 -0.12 -0.04 -0.02 0.03 -0.12 -0.01 -0.14 -0.01 0.05 37 1 0.52 0.05 0.15 -0.13 0.14 0.17 -0.12 0.04 0.09 38 1 0.13 0.02 0.05 0.09 0.07 -0.31 0.00 0.01 -0.13 39 1 -0.19 -0.03 -0.02 0.06 -0.22 -0.22 0.04 -0.06 -0.08 40 1 -0.15 -0.02 -0.00 -0.03 -0.05 0.21 0.01 -0.01 0.05 41 1 0.16 0.03 0.07 -0.02 0.22 0.08 -0.03 0.05 -0.02 42 1 0.05 -0.02 -0.04 -0.08 0.01 0.02 -0.11 0.06 0.01 43 1 0.06 -0.02 -0.05 -0.03 0.02 0.04 0.01 0.05 -0.08 19 20 21 A A A Frequencies -- 276.6353 282.1184 291.3051 Red. masses -- 9.6288 5.9421 6.6516 Frc consts -- 0.4341 0.2786 0.3326 IR Inten -- 0.6273 2.8273 1.8239 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.16 -0.14 -0.04 0.04 -0.06 0.05 -0.02 2 9 -0.09 0.18 -0.15 -0.02 0.03 -0.05 -0.00 0.04 0.00 3 9 -0.07 0.07 -0.12 -0.02 -0.04 -0.01 -0.02 0.13 -0.06 4 8 0.16 0.03 0.35 -0.10 0.05 0.12 0.32 -0.10 -0.05 5 1 0.17 -0.03 0.31 -0.13 0.17 0.01 0.37 -0.37 -0.13 6 7 0.03 0.02 -0.08 -0.04 -0.01 -0.01 0.08 0.03 -0.02 7 7 -0.01 -0.06 0.06 0.08 0.02 -0.05 -0.15 -0.07 0.12 8 7 0.01 -0.11 0.00 0.12 0.04 -0.01 -0.21 -0.13 0.02 9 7 -0.15 -0.00 0.05 0.02 -0.00 0.01 0.11 0.04 0.05 10 7 0.12 -0.05 -0.13 -0.11 -0.02 -0.07 -0.08 -0.02 -0.03 11 6 -0.01 0.03 0.01 -0.02 -0.01 -0.05 0.03 0.04 0.09 12 6 0.04 -0.08 -0.09 0.06 0.03 0.01 -0.10 -0.09 -0.05 13 6 0.08 -0.02 0.01 0.05 0.01 -0.01 -0.03 -0.01 0.03 14 6 0.08 0.06 0.12 0.03 0.03 0.02 0.01 -0.05 0.02 15 6 -0.00 -0.03 -0.00 -0.02 -0.01 -0.00 0.02 -0.00 0.02 16 6 -0.02 -0.02 -0.04 -0.03 -0.01 -0.00 0.01 0.02 0.01 17 6 -0.02 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 -0.02 0.01 0.02 -0.01 19 6 -0.05 -0.01 -0.05 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.02 -0.06 -0.02 -0.01 -0.02 0.01 0.02 0.01 21 6 0.07 0.08 0.12 0.11 0.02 0.06 -0.11 -0.04 -0.04 22 6 -0.05 0.02 0.07 -0.03 -0.01 0.01 0.01 0.03 0.02 23 6 -0.10 -0.00 0.11 0.30 0.03 0.12 0.12 0.02 0.02 24 6 -0.09 -0.00 0.05 0.11 0.02 0.04 0.10 0.02 0.03 25 6 0.07 -0.01 0.02 -0.09 0.00 -0.02 -0.05 -0.02 -0.00 26 6 0.13 -0.04 -0.01 -0.16 -0.03 -0.06 -0.12 -0.03 -0.02 27 6 0.01 -0.05 -0.06 0.01 -0.02 -0.03 -0.00 -0.00 0.00 28 6 -0.09 -0.06 -0.15 0.18 -0.00 0.00 0.12 0.02 0.01 29 6 0.02 -0.01 -0.09 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 30 6 0.13 0.00 -0.05 -0.16 -0.01 -0.05 -0.11 -0.03 -0.03 31 6 -0.07 -0.06 -0.17 0.17 -0.01 -0.01 0.12 0.02 0.01 32 1 -0.03 0.10 0.04 -0.08 -0.04 -0.07 0.13 0.13 0.15 33 1 0.07 -0.12 -0.16 0.09 0.05 0.04 -0.14 -0.14 -0.15 34 1 -0.05 -0.02 -0.01 -0.04 -0.02 -0.00 0.00 0.02 0.00 35 1 -0.02 -0.01 -0.08 0.02 -0.01 -0.04 0.00 0.01 -0.00 36 1 0.04 0.07 0.16 0.25 0.02 0.14 -0.18 -0.03 -0.13 37 1 -0.11 0.02 0.14 0.50 0.06 0.18 0.14 0.02 0.01 38 1 0.20 -0.02 -0.03 -0.29 -0.04 -0.10 -0.20 -0.04 -0.03 39 1 -0.01 -0.01 -0.03 0.01 -0.02 -0.03 -0.01 0.01 0.01 40 1 0.02 -0.02 -0.06 -0.01 -0.01 0.01 -0.02 -0.00 -0.03 41 1 0.20 -0.04 -0.07 -0.25 -0.02 -0.07 -0.17 -0.05 -0.05 42 1 0.14 -0.01 -0.10 0.04 0.00 0.03 -0.03 0.02 -0.13 43 1 0.08 0.01 0.04 0.04 -0.01 -0.02 0.01 0.07 0.07 22 23 24 A A A Frequencies -- 316.9234 341.1709 354.3650 Red. masses -- 9.9851 7.8012 4.7637 Frc consts -- 0.5909 0.5350 0.3524 IR Inten -- 1.6693 6.3454 7.0831 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.20 -0.18 0.01 0.05 -0.07 -0.02 0.02 0.01 2 9 -0.03 0.07 -0.05 -0.04 0.15 -0.07 -0.03 -0.01 -0.01 3 9 -0.02 -0.01 -0.03 -0.05 0.29 -0.12 0.01 -0.11 0.01 4 8 0.04 0.08 0.29 -0.09 -0.25 0.05 0.03 0.07 -0.22 5 1 0.03 0.11 0.04 -0.11 -0.17 0.07 0.02 0.09 -0.18 6 7 0.05 0.02 0.02 -0.02 -0.03 0.10 0.04 0.01 0.07 7 7 -0.10 -0.02 0.08 -0.00 0.09 -0.08 -0.10 0.00 0.06 8 7 -0.12 -0.05 0.02 -0.03 0.15 -0.02 -0.14 -0.01 0.02 9 7 0.02 -0.12 -0.18 -0.06 0.03 -0.02 -0.12 0.01 -0.01 10 7 -0.04 0.12 0.16 0.01 0.00 0.03 0.03 -0.01 -0.01 11 6 0.02 0.03 0.07 0.02 -0.04 -0.02 0.03 0.01 0.08 12 6 -0.07 -0.03 -0.00 -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 0.03 -0.02 0.02 14 6 0.05 0.09 0.05 0.02 -0.25 0.03 0.07 0.03 0.00 15 6 -0.00 -0.00 0.00 0.04 -0.08 0.07 -0.01 0.02 -0.01 16 6 -0.01 -0.03 0.01 0.01 -0.06 0.04 0.02 0.01 -0.04 17 6 -0.00 -0.01 -0.00 0.03 -0.04 0.02 -0.00 -0.00 -0.04 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 0.06 -0.04 0.01 -0.02 20 6 -0.02 -0.01 -0.02 0.04 -0.06 0.06 -0.05 -0.00 -0.02 21 6 0.11 0.06 0.02 0.18 -0.10 -0.00 0.33 -0.01 0.10 22 6 0.05 -0.14 -0.15 -0.01 0.02 0.00 -0.00 0.01 0.02 23 6 0.07 -0.06 -0.13 0.04 0.02 -0.05 0.08 0.02 0.03 24 6 0.02 -0.03 -0.12 -0.03 0.00 -0.03 -0.06 0.00 0.00 25 6 0.01 0.14 -0.11 -0.00 -0.02 -0.00 -0.02 -0.01 0.01 26 6 0.01 0.16 -0.10 0.01 -0.01 0.02 0.02 -0.01 0.01 27 6 0.01 0.04 -0.03 0.00 0.01 0.01 0.02 -0.00 0.01 28 6 -0.04 0.00 0.15 -0.02 0.01 0.01 -0.03 -0.01 -0.02 29 6 -0.04 0.03 0.15 0.01 -0.00 -0.00 0.01 0.00 -0.01 30 6 -0.02 0.14 0.08 0.02 -0.02 0.01 0.03 -0.00 0.00 31 6 -0.05 -0.03 0.20 -0.03 0.02 0.01 -0.04 -0.01 -0.03 32 1 0.08 0.07 0.10 0.07 -0.14 -0.06 0.10 0.02 0.10 33 1 -0.09 -0.06 -0.04 -0.09 0.18 0.22 -0.15 0.00 0.04 34 1 -0.01 -0.03 0.02 0.00 -0.06 0.05 0.04 0.01 -0.07 35 1 0.01 -0.04 -0.03 0.08 -0.05 0.02 0.03 -0.01 -0.08 36 1 0.15 0.04 0.19 0.43 -0.07 -0.12 0.70 0.00 0.17 37 1 0.11 -0.05 -0.10 0.11 0.01 -0.06 0.21 0.02 0.06 38 1 0.01 0.16 -0.13 0.02 -0.01 0.04 0.04 -0.01 0.01 39 1 0.05 -0.09 -0.14 0.01 0.02 0.02 0.03 0.01 0.02 40 1 -0.04 0.02 0.19 0.02 0.00 -0.02 0.03 0.00 -0.00 41 1 -0.06 0.28 0.18 0.04 -0.02 0.01 0.06 -0.01 0.00 42 1 0.09 0.01 -0.06 -0.18 -0.09 0.20 0.12 -0.05 0.05 43 1 0.01 0.02 0.02 0.09 -0.13 -0.12 0.01 -0.09 -0.04 25 26 27 A A A Frequencies -- 369.9805 398.9115 404.5650 Red. masses -- 8.2700 4.0160 2.9679 Frc consts -- 0.6670 0.3765 0.2862 IR Inten -- 1.2035 9.3313 0.0052 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 0.09 -0.03 -0.18 0.07 -0.11 0.09 0.00 -0.00 0.00 3 9 -0.09 0.05 0.19 -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 0.00 0.02 0.06 0.09 -0.14 -0.20 -0.00 -0.01 0.01 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 0.01 -0.01 0.05 -0.06 0.00 -0.00 0.00 8 7 -0.05 0.00 0.00 -0.03 0.08 -0.02 0.00 -0.00 0.00 9 7 -0.02 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 0.01 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 0.00 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 -0.00 -0.00 15 6 0.11 0.03 -0.09 0.03 0.00 -0.04 -0.00 -0.00 -0.00 16 6 -0.10 0.01 0.03 -0.07 0.12 -0.03 0.00 0.00 -0.00 17 6 -0.25 -0.03 0.08 -0.05 0.14 -0.02 0.00 0.00 -0.00 18 6 -0.30 -0.02 0.20 -0.05 0.15 -0.10 -0.00 0.00 -0.00 19 6 0.32 -0.08 -0.21 -0.04 0.10 -0.04 0.00 0.00 0.00 20 6 0.31 -0.00 -0.15 -0.01 0.01 -0.09 0.00 -0.00 -0.00 21 6 0.05 -0.00 0.01 0.01 -0.02 -0.02 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 23 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.00 24 6 -0.01 0.00 -0.00 -0.01 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 -0.02 -0.04 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.20 0.02 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 -0.20 -0.02 -0.04 30 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.21 0.03 0.04 31 6 -0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 32 1 0.02 0.01 0.02 0.05 -0.09 -0.05 -0.00 0.00 0.00 33 1 -0.03 0.00 0.01 -0.05 0.10 0.12 0.01 -0.00 -0.01 34 1 -0.10 0.01 0.09 -0.16 0.12 -0.11 0.00 0.00 -0.01 35 1 -0.47 0.06 0.37 -0.00 0.18 -0.11 -0.00 0.01 0.00 36 1 0.09 -0.00 0.02 -0.00 -0.02 -0.04 0.00 -0.00 -0.00 37 1 0.03 0.01 0.01 0.00 0.01 -0.00 0.04 0.00 0.01 38 1 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.46 -0.06 -0.10 39 1 0.01 0.01 0.01 0.01 0.01 0.01 0.42 0.05 0.09 40 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.45 -0.05 -0.09 41 1 0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.43 0.05 0.09 42 1 -0.00 0.01 -0.01 0.26 -0.28 0.36 -0.03 0.02 -0.02 43 1 0.03 0.01 -0.00 -0.08 -0.49 -0.18 0.00 0.03 0.01 28 29 30 A A A Frequencies -- 410.9320 448.0243 449.7762 Red. masses -- 2.5960 4.5901 8.6630 Frc consts -- 0.2583 0.5428 1.0326 IR Inten -- 1.1545 4.7246 80.8210 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.01 -0.05 0.06 0.01 -0.03 0.04 2 9 0.03 -0.08 0.06 -0.04 -0.05 -0.04 0.18 0.22 0.19 3 9 0.01 -0.01 -0.00 0.05 0.01 0.06 -0.22 -0.12 -0.19 4 8 -0.03 -0.10 0.08 -0.01 0.01 0.05 -0.08 0.01 -0.03 5 1 -0.03 -0.10 -0.03 -0.01 0.02 0.60 -0.12 0.18 -0.35 6 7 -0.01 0.02 -0.03 0.01 0.01 0.03 0.01 0.01 0.00 7 7 0.02 -0.03 0.05 -0.03 0.00 0.03 -0.03 -0.01 0.02 8 7 0.03 -0.05 0.02 -0.03 -0.00 0.01 -0.02 -0.01 0.00 9 7 -0.02 0.01 -0.01 -0.03 0.09 -0.15 -0.00 0.05 -0.07 10 7 0.01 0.00 0.01 -0.07 -0.02 0.05 -0.02 -0.01 0.02 11 6 -0.02 0.02 0.02 0.01 0.01 0.03 0.00 0.01 0.02 12 6 0.03 -0.04 -0.02 -0.03 -0.00 0.02 -0.02 -0.01 -0.00 13 6 -0.10 0.14 -0.05 0.01 0.01 -0.02 0.03 0.05 -0.01 14 6 -0.04 -0.09 -0.01 0.04 0.00 -0.04 0.05 -0.00 -0.03 15 6 -0.02 -0.02 -0.01 0.03 0.03 -0.05 0.06 -0.10 -0.00 16 6 0.02 0.06 -0.07 -0.04 0.03 -0.00 0.03 -0.16 0.13 17 6 -0.01 0.08 -0.03 -0.01 -0.02 -0.06 0.11 0.04 0.26 18 6 -0.03 0.09 -0.02 0.04 -0.01 -0.03 -0.01 0.01 0.08 19 6 0.02 0.03 -0.00 -0.06 -0.01 0.06 0.04 0.16 -0.12 20 6 0.01 -0.01 -0.01 0.02 0.04 0.04 -0.04 -0.12 -0.23 21 6 0.10 -0.04 0.01 0.07 0.01 -0.09 0.00 -0.01 -0.05 22 6 0.01 0.00 0.00 -0.03 0.00 -0.12 -0.01 -0.01 -0.05 23 6 0.03 0.01 -0.01 -0.09 0.12 -0.02 -0.04 0.07 -0.01 24 6 -0.03 0.01 -0.01 0.06 0.12 -0.08 0.02 0.08 -0.04 25 6 -0.02 -0.01 -0.00 0.17 -0.09 0.02 0.06 -0.05 0.02 26 6 0.02 -0.00 0.01 -0.00 -0.09 0.05 -0.00 -0.05 0.04 27 6 0.00 0.00 0.00 -0.10 -0.01 0.02 -0.04 -0.01 0.02 28 6 -0.02 0.00 -0.00 0.05 0.03 0.03 0.02 0.01 0.01 29 6 0.03 -0.00 0.00 -0.07 -0.08 -0.06 -0.02 -0.04 -0.03 30 6 -0.00 -0.01 -0.00 0.02 -0.14 -0.01 0.01 -0.07 0.00 31 6 -0.03 0.00 -0.00 0.13 0.12 0.04 0.05 0.06 0.01 32 1 -0.05 0.06 0.04 0.03 0.01 0.04 0.02 0.02 0.03 33 1 0.06 -0.07 -0.07 -0.05 0.00 0.02 -0.04 -0.02 -0.02 34 1 -0.01 0.06 -0.12 -0.07 0.03 0.11 -0.04 -0.15 -0.01 35 1 -0.03 0.14 0.01 0.07 0.03 -0.03 -0.15 -0.26 0.02 36 1 0.25 -0.03 -0.00 0.12 0.01 -0.06 -0.01 -0.01 -0.05 37 1 0.07 0.02 0.00 -0.17 0.20 0.08 -0.09 0.12 0.05 38 1 0.04 -0.00 0.02 -0.11 -0.12 0.13 -0.04 -0.06 0.08 39 1 0.01 0.01 0.01 -0.23 0.00 0.02 -0.09 0.01 0.03 40 1 0.06 0.00 0.00 -0.19 -0.07 -0.18 -0.06 -0.03 -0.09 41 1 0.01 -0.01 -0.00 -0.07 -0.18 -0.05 -0.02 -0.10 -0.02 42 1 -0.43 0.29 -0.37 -0.02 0.03 -0.05 -0.09 0.11 -0.14 43 1 0.11 0.53 0.17 0.03 0.05 0.01 0.13 0.19 0.05 31 32 33 A A A Frequencies -- 455.8499 478.5899 481.7500 Red. masses -- 5.7045 1.6225 2.5214 Frc consts -- 0.6984 0.2190 0.3448 IR Inten -- 0.4411 20.9540 11.2077 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.05 -0.04 -0.01 0.02 -0.01 -0.01 -0.01 -0.00 2 9 0.00 -0.00 0.02 0.02 0.01 0.02 0.00 0.02 0.03 3 9 -0.01 -0.02 -0.02 -0.03 -0.02 0.00 0.01 -0.03 -0.03 4 8 0.00 -0.03 -0.03 -0.01 -0.01 -0.04 0.05 -0.02 -0.01 5 1 0.01 -0.06 0.02 0.00 -0.06 0.93 0.08 -0.17 0.80 6 7 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 7 7 0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.02 0.01 -0.00 8 7 0.02 0.00 -0.00 -0.01 0.00 -0.00 0.02 0.01 0.00 9 7 -0.10 -0.08 0.09 -0.00 -0.03 0.03 0.01 0.02 -0.02 10 7 -0.09 0.00 -0.06 0.01 0.01 -0.01 0.01 0.00 0.02 11 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 12 6 0.02 0.00 -0.00 -0.01 0.00 0.00 0.02 0.01 0.01 13 6 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.04 -0.05 -0.00 14 6 -0.01 -0.03 0.05 0.02 -0.02 0.01 -0.03 -0.00 0.00 15 6 -0.05 -0.01 0.05 0.08 -0.01 -0.06 -0.15 0.04 0.08 16 6 0.04 0.02 -0.04 -0.04 0.00 0.03 0.10 -0.01 -0.04 17 6 0.01 0.03 -0.02 0.03 0.02 0.00 0.06 -0.00 -0.01 18 6 -0.05 0.04 -0.00 0.01 0.02 -0.03 -0.08 0.01 0.05 19 6 0.05 -0.01 -0.06 -0.09 0.01 0.04 0.14 0.02 -0.13 20 6 -0.03 -0.01 -0.01 0.07 -0.02 -0.07 -0.13 0.04 0.05 21 6 0.05 -0.02 0.10 -0.00 0.00 -0.00 0.02 -0.00 -0.01 22 6 -0.12 -0.01 0.06 0.01 0.02 0.02 0.01 0.01 -0.01 23 6 -0.13 -0.11 -0.04 0.02 -0.04 0.01 0.02 0.02 -0.00 24 6 0.06 -0.09 0.08 0.00 -0.04 0.02 0.01 0.01 -0.02 25 6 0.26 0.12 0.06 -0.02 0.02 -0.01 -0.02 -0.02 -0.02 26 6 0.02 0.07 -0.04 -0.00 0.02 -0.01 -0.00 -0.01 -0.01 27 6 -0.16 -0.02 -0.07 0.01 0.00 -0.01 0.02 0.00 -0.00 28 6 0.09 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 29 6 -0.17 0.03 0.00 0.01 0.02 0.01 0.02 -0.01 -0.00 30 6 0.00 0.11 0.01 -0.01 0.03 -0.00 -0.00 -0.02 -0.01 31 6 0.27 -0.05 0.05 -0.01 -0.03 0.00 -0.03 0.01 0.01 32 1 -0.02 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.01 33 1 0.03 0.00 -0.00 -0.02 0.00 -0.00 0.03 0.02 0.02 34 1 0.06 0.02 -0.09 -0.16 0.01 0.15 0.19 -0.01 -0.01 35 1 -0.11 0.05 0.05 0.01 -0.00 -0.05 -0.25 -0.02 0.15 36 1 0.18 -0.01 0.09 -0.04 0.00 -0.04 0.03 0.00 -0.02 37 1 -0.17 -0.19 -0.15 0.05 -0.07 -0.03 0.03 0.03 0.02 38 1 -0.13 0.06 -0.14 0.01 0.03 -0.03 0.01 -0.01 0.01 39 1 -0.38 -0.07 -0.13 0.03 -0.00 -0.01 0.04 0.00 -0.00 40 1 -0.42 -0.01 0.02 0.02 0.01 0.03 0.05 -0.01 -0.02 41 1 -0.18 0.12 -0.01 -0.00 0.04 0.01 0.01 -0.02 -0.00 42 1 -0.04 0.01 -0.00 -0.05 0.03 -0.04 0.03 -0.09 0.10 43 1 0.02 0.02 0.00 0.06 0.06 0.01 -0.12 -0.15 -0.04 34 35 36 A A A Frequencies -- 538.6829 541.4731 553.8557 Red. masses -- 5.9019 7.8708 6.5447 Frc consts -- 1.0090 1.3596 1.1829 IR Inten -- 220.5528 18.9039 6.8026 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 -0.05 -0.03 0.17 0.13 -0.08 -0.03 -0.01 2 9 -0.04 0.05 -0.04 -0.02 0.03 -0.02 0.02 0.01 0.02 3 9 0.05 -0.05 0.10 0.02 -0.03 0.05 0.00 0.02 0.00 4 8 0.06 -0.10 0.07 0.02 -0.05 0.04 0.05 0.00 -0.01 5 1 0.09 -0.26 -0.15 0.03 -0.10 -0.31 0.08 -0.16 -0.03 6 7 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 7 7 0.03 0.00 -0.00 0.01 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 0.02 -0.07 0.02 -0.16 -0.01 -0.03 10 7 0.03 -0.04 -0.10 -0.06 0.11 0.24 -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 0.01 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 -0.10 -0.03 -0.05 -0.04 -0.02 -0.02 -0.11 0.04 -0.05 15 6 -0.01 0.16 -0.08 -0.00 0.08 -0.03 -0.02 -0.01 -0.03 16 6 0.02 -0.06 0.09 0.01 -0.02 0.05 0.02 -0.04 -0.02 17 6 0.09 -0.14 0.02 0.04 -0.07 0.01 -0.02 -0.01 0.04 18 6 0.03 -0.15 0.04 0.01 -0.08 0.01 0.03 -0.02 0.03 19 6 -0.13 0.27 -0.06 -0.07 0.13 -0.03 -0.02 0.02 0.04 20 6 0.05 0.20 -0.15 0.03 0.10 -0.08 0.06 -0.01 -0.03 21 6 0.05 -0.07 -0.01 0.02 -0.05 -0.00 0.01 0.06 -0.00 22 6 -0.06 -0.03 -0.02 -0.04 -0.03 0.01 0.43 0.06 0.10 23 6 -0.01 0.03 -0.04 -0.01 -0.13 0.06 0.10 0.00 0.03 24 6 -0.01 0.03 0.04 0.02 -0.12 -0.07 -0.17 -0.02 -0.04 25 6 -0.02 0.03 0.09 0.05 -0.06 -0.21 -0.02 -0.01 -0.01 26 6 -0.02 -0.01 0.09 0.04 0.03 -0.21 0.11 0.01 0.02 27 6 -0.01 -0.02 0.08 0.03 0.05 -0.20 -0.10 -0.01 -0.03 28 6 0.01 -0.01 -0.03 -0.02 0.03 0.07 -0.13 -0.01 -0.03 29 6 -0.01 0.06 0.05 0.04 -0.12 -0.12 -0.09 -0.01 -0.02 30 6 -0.02 0.05 0.06 0.05 -0.10 -0.15 0.11 0.01 0.02 31 6 0.01 -0.02 -0.10 -0.05 0.01 0.24 0.27 0.04 0.06 32 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -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 0.31 0.04 -0.02 0.14 0.03 -0.04 -0.01 35 1 -0.09 -0.39 -0.03 -0.05 -0.20 -0.02 0.11 -0.03 -0.04 36 1 0.32 -0.06 0.04 0.16 -0.04 0.04 -0.33 0.05 -0.08 37 1 0.04 0.03 -0.03 0.01 -0.17 0.01 0.27 0.02 0.07 38 1 -0.02 -0.00 0.05 0.03 0.02 -0.14 0.28 0.03 0.06 39 1 -0.03 0.04 0.13 0.07 -0.09 -0.31 -0.00 -0.00 -0.01 40 1 -0.03 0.04 0.12 0.06 -0.08 -0.29 0.02 -0.00 -0.01 41 1 -0.02 0.03 0.04 0.03 -0.05 -0.11 0.27 0.03 0.05 42 1 -0.14 -0.04 0.03 -0.07 -0.01 0.00 -0.03 -0.08 0.09 43 1 -0.18 -0.05 -0.01 -0.06 -0.00 -0.00 -0.27 -0.14 -0.02 37 38 39 A A A Frequencies -- 563.2886 571.2732 575.0571 Red. masses -- 4.0482 7.0227 3.5340 Frc consts -- 0.7568 1.3503 0.6885 IR Inten -- 24.6824 2.8578 20.5957 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 0.01 -0.00 0.05 -0.00 0.01 0.02 -0.00 2 9 -0.02 -0.01 0.06 -0.01 0.00 0.00 -0.03 -0.01 -0.00 3 9 -0.05 0.05 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 4 8 0.07 0.06 -0.04 -0.01 0.00 -0.00 -0.04 -0.01 0.01 5 1 0.11 -0.14 -0.19 -0.01 0.03 -0.02 -0.06 0.12 -0.06 6 7 -0.02 -0.01 -0.02 0.00 0.00 -0.00 0.02 0.00 0.01 7 7 0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.01 0.04 0.01 0.02 -0.04 0.00 0.08 0.00 0.00 10 7 0.01 0.01 0.03 -0.01 -0.14 0.06 -0.07 0.00 -0.04 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.01 12 6 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 13 6 -0.13 -0.03 -0.00 0.02 0.01 0.01 0.10 0.02 0.01 14 6 -0.12 0.06 0.01 0.02 -0.00 0.02 0.08 -0.02 0.02 15 6 -0.09 -0.06 0.03 -0.01 0.00 0.02 -0.01 0.01 0.04 16 6 -0.08 -0.01 -0.01 -0.02 0.02 0.01 -0.06 0.03 0.04 17 6 0.22 0.01 -0.15 0.05 -0.00 -0.04 0.15 -0.01 -0.12 18 6 -0.00 0.04 0.06 -0.02 0.00 -0.00 -0.04 0.01 0.01 19 6 -0.02 -0.06 0.10 -0.01 -0.01 -0.01 0.02 0.00 -0.03 20 6 0.19 -0.10 -0.08 0.01 -0.00 -0.01 -0.01 0.01 0.00 21 6 0.04 0.10 0.06 -0.01 -0.03 0.01 -0.02 -0.04 -0.02 22 6 -0.07 0.05 -0.00 -0.01 -0.04 0.00 -0.11 -0.04 -0.03 23 6 -0.01 0.02 -0.01 0.00 -0.04 0.02 0.01 0.01 0.01 24 6 0.02 0.02 -0.01 -0.00 -0.03 0.00 0.01 0.00 0.00 25 6 0.02 -0.01 -0.01 -0.03 0.12 -0.06 -0.15 -0.03 -0.01 26 6 -0.01 -0.01 -0.02 0.00 0.12 -0.03 0.04 -0.01 0.02 27 6 0.02 0.01 -0.02 -0.01 -0.21 0.12 -0.02 0.02 -0.01 28 6 0.03 0.01 0.01 -0.03 -0.17 0.06 -0.19 -0.00 -0.05 29 6 0.02 -0.01 -0.01 0.01 -0.25 0.04 -0.03 0.03 -0.00 30 6 -0.01 -0.02 -0.01 0.02 0.10 -0.07 0.05 -0.00 0.03 31 6 -0.05 0.00 0.01 0.02 0.52 -0.17 0.22 -0.04 0.06 32 1 -0.04 -0.01 -0.02 0.00 0.00 -0.00 0.02 0.00 0.01 33 1 0.10 0.00 0.00 -0.01 -0.00 -0.00 -0.07 -0.00 -0.00 34 1 -0.39 -0.01 0.08 -0.08 0.02 0.04 -0.21 0.03 0.11 35 1 -0.34 0.10 0.34 -0.11 0.01 0.07 -0.31 0.02 0.21 36 1 0.26 0.11 0.12 -0.02 -0.03 0.04 0.03 -0.04 -0.01 37 1 -0.03 0.05 0.03 0.00 -0.07 -0.03 -0.07 0.00 -0.02 38 1 -0.06 -0.02 -0.02 0.11 0.16 -0.21 0.38 0.03 0.12 39 1 -0.02 -0.01 -0.04 0.10 -0.36 0.00 0.30 0.09 0.08 40 1 -0.02 -0.01 -0.04 0.04 -0.27 0.23 0.28 0.07 0.04 41 1 -0.06 -0.02 -0.02 0.03 0.26 0.07 0.38 0.01 0.08 42 1 0.02 -0.10 0.13 0.01 0.01 -0.01 0.04 0.05 -0.06 43 1 -0.30 -0.19 -0.03 0.04 0.02 0.01 0.18 0.09 0.01 40 41 42 A A A Frequencies -- 581.4991 597.4449 630.5678 Red. masses -- 3.7120 7.4116 8.5584 Frc consts -- 0.7395 1.5587 2.0050 IR Inten -- 10.0675 40.7670 140.3264 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 0.00 0.01 -0.10 -0.08 0.01 -0.21 -0.00 2 9 -0.04 -0.02 -0.01 -0.02 0.09 -0.02 -0.05 -0.09 -0.06 3 9 -0.00 -0.01 0.01 0.03 -0.09 0.07 0.00 0.02 -0.02 4 8 -0.05 -0.02 0.03 -0.03 -0.06 -0.05 -0.03 -0.11 -0.05 5 1 -0.08 0.16 -0.16 -0.04 -0.00 -0.12 -0.06 -0.01 -0.06 6 7 0.02 0.01 0.02 -0.01 -0.01 -0.04 0.04 -0.00 0.01 7 7 -0.05 0.00 0.01 0.04 -0.01 -0.03 -0.07 0.01 -0.02 8 7 0.01 -0.00 -0.00 -0.03 0.00 0.00 0.07 0.00 0.01 9 7 -0.08 -0.06 -0.05 -0.06 0.18 0.06 -0.07 0.14 0.21 10 7 0.05 0.00 -0.02 -0.01 0.02 0.07 -0.01 0.02 0.06 11 6 0.01 0.01 0.02 -0.00 -0.01 -0.04 0.02 -0.00 -0.00 12 6 -0.04 -0.00 0.01 0.04 0.01 -0.03 -0.07 0.01 -0.01 13 6 0.10 0.02 -0.01 0.05 0.02 0.09 0.11 -0.00 0.03 14 6 0.09 -0.02 -0.03 0.03 -0.06 0.21 0.07 -0.09 -0.00 15 6 -0.02 0.01 0.04 0.04 0.08 0.18 0.07 -0.02 -0.11 16 6 -0.09 0.02 0.05 0.08 0.15 0.11 -0.08 -0.08 -0.01 17 6 0.19 -0.03 -0.15 0.05 0.00 -0.02 0.01 -0.05 -0.05 18 6 -0.04 0.00 0.04 -0.13 -0.05 -0.19 0.06 0.02 0.15 19 6 0.03 0.04 -0.03 -0.15 -0.15 -0.12 0.10 0.28 -0.00 20 6 -0.03 0.03 0.00 0.07 0.05 -0.08 -0.14 0.06 0.05 21 6 -0.02 -0.05 -0.07 -0.09 -0.09 0.18 -0.03 0.17 -0.01 22 6 0.22 -0.04 0.02 0.07 0.01 0.19 -0.03 0.35 0.13 23 6 0.01 -0.02 0.02 0.02 0.13 -0.07 0.02 -0.04 -0.05 24 6 -0.04 -0.02 -0.00 -0.02 0.11 -0.03 -0.00 -0.03 0.05 25 6 0.09 0.01 0.04 0.03 -0.03 -0.03 0.01 0.02 -0.04 26 6 -0.01 -0.00 0.03 0.02 -0.04 -0.07 0.01 0.03 -0.07 27 6 -0.01 0.00 0.02 0.01 0.01 -0.08 0.01 -0.02 -0.06 28 6 0.12 0.02 0.02 0.02 0.02 0.01 0.00 -0.02 0.01 29 6 -0.00 0.02 0.01 0.01 -0.02 -0.03 0.01 -0.05 -0.04 30 6 -0.02 0.01 0.01 0.01 -0.05 -0.02 0.01 0.02 -0.07 31 6 -0.11 -0.05 -0.04 -0.03 0.05 0.04 -0.02 0.04 0.04 32 1 0.03 0.01 0.02 -0.02 -0.00 -0.04 0.03 -0.00 -0.00 33 1 -0.10 0.00 0.01 0.08 -0.01 -0.05 -0.21 0.01 -0.03 34 1 -0.26 0.03 0.15 0.08 0.16 0.15 -0.14 -0.08 0.04 35 1 -0.38 -0.01 0.28 -0.19 -0.12 -0.20 0.01 -0.01 0.16 36 1 -0.33 -0.06 -0.13 -0.34 -0.10 0.08 0.07 0.21 -0.32 37 1 0.08 -0.05 -0.01 -0.03 0.22 0.05 -0.04 0.02 0.03 38 1 -0.23 -0.03 -0.02 -0.02 -0.05 -0.05 0.02 0.04 -0.12 39 1 -0.23 -0.00 -0.01 -0.02 -0.02 -0.11 0.03 -0.08 -0.11 40 1 -0.20 -0.00 -0.02 -0.02 -0.02 -0.10 0.01 -0.05 -0.04 41 1 -0.22 -0.03 -0.04 -0.02 -0.06 -0.03 -0.00 0.05 -0.04 42 1 0.03 0.05 -0.08 -0.07 0.07 -0.01 -0.07 0.07 -0.08 43 1 0.17 0.09 0.01 0.23 0.15 0.07 0.27 0.16 0.07 43 44 45 A A A Frequencies -- 650.7566 660.6760 662.7591 Red. masses -- 6.8494 3.8963 3.3559 Frc consts -- 1.7090 1.0020 0.8685 IR Inten -- 406.0286 39.2301 0.9177 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.05 -0.06 0.00 0.00 0.00 -0.00 0.01 0.00 2 9 -0.06 -0.13 -0.08 0.02 0.03 0.03 0.00 0.00 0.00 3 9 -0.06 0.03 -0.08 0.01 0.00 0.01 -0.00 0.00 0.01 4 8 -0.01 0.06 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 5 1 -0.02 0.09 0.29 0.03 -0.08 0.02 0.01 -0.03 -0.03 6 7 0.00 -0.01 -0.03 0.12 -0.01 -0.02 0.06 -0.00 0.01 7 7 0.02 -0.01 -0.02 -0.16 -0.01 -0.06 -0.09 0.00 -0.02 8 7 -0.03 0.00 0.01 0.25 0.00 0.07 0.14 -0.00 0.03 9 7 0.02 0.05 0.01 0.11 0.00 0.02 -0.16 -0.03 -0.03 10 7 -0.01 -0.01 0.03 0.00 -0.01 0.00 -0.00 -0.01 0.00 11 6 -0.00 -0.01 -0.02 0.03 -0.01 -0.03 0.01 -0.00 -0.00 12 6 0.02 -0.00 -0.02 -0.17 0.01 -0.06 -0.10 0.00 -0.02 13 6 0.07 0.03 0.08 -0.02 0.01 0.06 -0.02 -0.00 -0.00 14 6 0.01 0.03 0.10 -0.05 0.02 -0.02 -0.02 0.00 -0.02 15 6 -0.08 -0.04 0.00 -0.02 0.01 0.00 -0.07 0.01 0.04 16 6 -0.00 -0.09 -0.08 0.01 0.01 0.00 0.03 -0.00 -0.01 17 6 -0.07 -0.02 -0.02 0.00 0.01 0.01 -0.02 -0.00 0.02 18 6 0.13 0.06 0.16 -0.02 -0.01 -0.03 0.01 -0.01 -0.01 19 6 0.06 0.27 0.12 -0.02 -0.07 -0.01 -0.03 0.00 0.01 20 6 0.06 -0.03 -0.06 0.01 -0.00 0.00 0.06 -0.00 -0.04 21 6 -0.04 -0.22 0.16 -0.02 0.00 -0.00 0.04 0.01 0.01 22 6 0.00 -0.21 0.11 -0.06 -0.01 -0.02 0.07 0.00 0.01 23 6 0.00 0.09 -0.03 0.01 -0.01 0.01 -0.01 -0.02 -0.00 24 6 -0.06 0.08 -0.02 -0.18 -0.02 -0.04 0.26 0.01 0.06 25 6 0.01 -0.04 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 26 6 0.05 -0.13 -0.09 0.07 -0.04 -0.02 -0.06 -0.06 -0.06 27 6 0.02 0.01 -0.14 -0.02 0.00 -0.05 0.06 0.01 -0.05 28 6 0.01 0.03 -0.01 0.04 0.02 0.00 -0.06 0.01 -0.02 29 6 -0.03 0.07 0.05 -0.04 0.03 0.03 0.03 0.05 0.05 30 6 -0.01 -0.05 0.11 0.03 -0.01 0.06 -0.07 -0.02 0.06 31 6 -0.01 0.11 -0.02 -0.00 0.04 -0.02 -0.00 0.05 -0.02 32 1 -0.02 0.00 -0.02 0.01 -0.00 -0.03 -0.00 -0.00 -0.01 33 1 0.05 -0.02 -0.04 -0.56 -0.00 -0.14 -0.32 0.00 -0.06 34 1 0.00 -0.10 -0.09 0.01 0.01 0.01 0.09 -0.00 -0.04 35 1 0.20 0.12 0.15 -0.01 -0.02 -0.04 0.02 -0.01 -0.02 36 1 -0.15 -0.24 0.32 0.19 0.01 0.07 -0.15 0.01 -0.04 37 1 0.16 0.11 0.00 0.49 0.02 0.10 -0.68 -0.07 -0.16 38 1 0.01 -0.14 -0.06 -0.07 -0.05 -0.03 0.12 -0.04 -0.01 39 1 -0.02 0.02 -0.13 -0.16 -0.01 -0.08 0.25 0.04 -0.00 40 1 -0.05 0.07 -0.01 -0.17 0.02 -0.01 0.21 0.07 0.08 41 1 -0.03 -0.09 0.08 -0.07 -0.03 0.04 0.07 -0.01 0.08 42 1 0.12 0.02 0.07 -0.02 0.00 0.12 -0.02 -0.01 0.04 43 1 0.08 -0.02 0.03 -0.13 -0.00 0.13 -0.08 -0.01 0.04 46 47 48 A A A Frequencies -- 663.1449 689.8474 691.9407 Red. masses -- 6.8775 5.4577 3.7252 Frc consts -- 1.7820 1.5303 1.0508 IR Inten -- 44.1405 24.9762 21.8087 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.03 0.01 0.02 -0.03 -0.00 -0.00 0.01 2 9 0.02 0.04 0.03 0.03 0.02 0.04 -0.00 -0.00 -0.01 3 9 0.03 -0.01 0.02 0.03 0.01 -0.02 -0.00 -0.00 0.00 4 8 0.00 -0.02 0.00 0.03 0.05 0.01 -0.00 -0.01 -0.00 5 1 -0.00 -0.01 -0.10 0.06 -0.09 -0.03 -0.01 0.01 0.00 6 7 -0.07 0.01 0.02 0.06 -0.02 -0.04 0.26 0.00 0.06 7 7 0.08 0.01 0.03 0.03 -0.01 -0.04 0.22 0.01 0.04 8 7 -0.13 -0.00 -0.04 0.02 0.01 0.04 -0.07 -0.00 -0.02 9 7 0.02 -0.05 0.03 -0.07 0.02 -0.02 0.01 -0.00 0.00 10 7 0.01 -0.05 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 11 6 -0.01 0.01 0.02 -0.04 -0.01 -0.05 -0.27 0.00 -0.03 12 6 0.09 -0.00 0.04 -0.02 0.01 -0.05 -0.12 0.00 -0.00 13 6 -0.02 -0.02 -0.05 -0.13 0.01 0.11 0.01 -0.01 -0.03 14 6 0.02 -0.02 -0.04 -0.09 0.04 0.02 0.02 -0.00 0.00 15 6 0.10 0.00 -0.07 0.28 -0.02 -0.26 -0.02 0.00 0.03 16 6 -0.03 0.02 0.04 -0.09 -0.02 0.03 0.01 0.00 -0.00 17 6 0.04 0.00 -0.01 0.09 0.00 -0.04 -0.01 -0.00 0.00 18 6 -0.05 -0.02 -0.04 -0.07 -0.01 0.05 0.01 0.00 -0.01 19 6 0.01 -0.08 -0.05 0.09 -0.06 -0.05 -0.01 0.01 0.00 20 6 -0.09 0.02 0.07 -0.22 0.03 0.17 0.02 -0.00 -0.01 21 6 0.01 0.09 -0.07 0.01 -0.09 0.11 -0.00 0.01 -0.01 22 6 -0.02 0.09 -0.04 0.04 -0.12 0.06 -0.01 0.02 -0.01 23 6 0.01 -0.09 0.02 -0.02 0.06 -0.01 0.00 -0.01 0.00 24 6 -0.03 -0.06 0.00 0.07 0.05 0.02 -0.01 -0.01 -0.00 25 6 0.01 -0.06 0.02 0.01 0.00 0.01 -0.00 -0.00 -0.00 26 6 0.07 -0.21 -0.17 -0.03 -0.00 -0.00 0.00 0.00 0.00 27 6 0.04 0.03 -0.25 0.02 -0.00 0.01 -0.00 0.00 -0.00 28 6 0.01 0.05 -0.02 -0.02 -0.00 -0.01 0.00 0.00 0.00 29 6 -0.07 0.19 0.19 0.02 -0.02 -0.03 -0.00 0.00 0.00 30 6 -0.05 -0.05 0.29 -0.01 -0.01 -0.04 0.00 0.00 0.00 31 6 -0.01 0.23 -0.10 -0.00 -0.01 0.02 0.00 0.00 -0.00 32 1 0.01 -0.00 0.02 -0.13 -0.00 -0.06 -0.79 -0.00 -0.12 33 1 0.29 0.01 0.09 -0.08 -0.01 -0.09 -0.36 0.02 -0.02 34 1 -0.11 0.03 0.07 -0.49 -0.01 0.22 0.04 0.00 -0.01 35 1 -0.08 -0.04 -0.03 0.05 -0.01 -0.04 -0.01 0.00 0.00 36 1 0.10 0.10 -0.13 0.17 -0.10 0.30 -0.02 0.01 -0.04 37 1 0.08 -0.13 -0.03 -0.16 0.07 -0.02 0.02 -0.01 0.00 38 1 0.03 -0.22 -0.11 0.03 0.00 0.00 -0.00 -0.00 0.00 39 1 0.00 0.06 -0.23 0.08 0.00 0.02 -0.01 0.00 -0.00 40 1 -0.09 0.19 0.15 0.09 -0.01 -0.02 -0.01 0.00 0.00 41 1 -0.06 -0.08 0.27 0.02 -0.01 -0.04 -0.00 0.00 0.01 42 1 -0.04 -0.00 -0.09 -0.11 -0.00 0.16 0.02 -0.01 -0.05 43 1 0.03 0.01 -0.07 -0.20 -0.03 0.12 0.03 -0.00 -0.03 49 50 51 A A A Frequencies -- 729.1733 742.0068 767.8675 Red. masses -- 2.0689 6.0903 2.6608 Frc consts -- 0.6481 1.9756 0.9243 IR Inten -- 26.9295 103.6844 29.9816 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.02 0.03 0.06 0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.05 -0.05 -0.08 0.00 0.00 0.00 3 9 -0.00 0.00 0.00 -0.04 -0.05 -0.04 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.01 -0.08 -0.08 -0.00 0.00 0.00 5 1 -0.00 0.00 -0.02 0.00 -0.14 -0.03 -0.00 0.00 -0.02 6 7 -0.00 0.00 0.00 0.01 -0.04 -0.12 0.00 -0.00 -0.00 7 7 0.00 0.00 0.00 0.03 -0.03 -0.09 0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.07 0.02 0.09 -0.00 0.00 0.00 9 7 -0.01 -0.00 -0.00 0.03 -0.11 -0.14 -0.05 -0.01 -0.01 10 7 -0.01 -0.00 -0.00 0.01 -0.02 -0.06 0.01 0.00 0.00 11 6 -0.00 0.00 0.00 0.01 -0.04 -0.11 0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 0.02 0.05 -0.08 0.00 0.00 -0.00 13 6 0.01 0.00 -0.00 -0.03 0.04 0.35 0.01 0.00 0.01 14 6 0.00 -0.00 -0.00 -0.02 -0.06 0.16 0.00 -0.00 -0.00 15 6 -0.01 0.00 0.01 0.06 0.01 0.10 -0.01 -0.00 0.00 16 6 0.00 0.00 0.00 0.04 0.08 0.06 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.04 0.02 0.03 0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 0.02 0.08 0.02 -0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 21 6 -0.01 0.00 -0.01 -0.02 0.22 -0.00 -0.01 -0.00 -0.01 22 6 0.03 0.01 0.01 0.06 0.03 -0.13 0.03 0.00 0.01 23 6 -0.14 -0.01 -0.03 0.01 -0.04 0.01 -0.16 -0.01 -0.03 24 6 0.04 0.00 0.01 0.02 -0.02 -0.08 0.18 0.01 0.04 25 6 0.12 0.01 0.02 0.01 -0.02 -0.04 -0.17 -0.02 -0.04 26 6 -0.07 -0.01 -0.02 -0.02 0.05 0.04 0.05 0.01 0.01 27 6 0.08 0.01 0.01 -0.01 0.04 0.04 -0.09 -0.01 -0.02 28 6 -0.15 -0.02 -0.03 -0.01 0.01 0.02 0.16 0.02 0.03 29 6 0.08 0.01 0.02 -0.01 -0.01 0.05 -0.09 -0.01 -0.02 30 6 -0.09 -0.01 -0.02 -0.01 -0.04 0.06 0.05 0.01 0.01 31 6 0.04 0.01 0.01 0.01 -0.02 -0.04 -0.05 -0.00 -0.01 32 1 0.00 0.00 0.00 -0.02 -0.00 -0.10 -0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.12 -0.02 -0.18 0.01 -0.00 -0.00 34 1 0.01 0.00 -0.01 0.12 0.07 0.07 0.01 -0.01 -0.02 35 1 -0.01 0.00 0.00 -0.01 0.05 0.08 -0.01 -0.00 0.00 36 1 0.04 0.00 -0.00 0.26 0.24 -0.01 0.07 0.00 0.01 37 1 0.84 0.05 0.18 -0.05 -0.06 -0.03 0.72 0.05 0.17 38 1 -0.20 -0.02 -0.04 -0.03 0.03 0.11 0.36 0.04 0.07 39 1 0.20 0.02 0.04 -0.01 0.05 0.05 -0.03 -0.00 -0.01 40 1 0.24 0.03 0.05 -0.00 -0.00 0.04 -0.01 -0.00 -0.00 41 1 -0.15 -0.02 -0.03 -0.03 0.02 0.10 0.38 0.04 0.08 42 1 0.01 0.00 -0.01 -0.20 0.10 0.29 0.01 0.00 0.01 43 1 0.01 0.00 -0.00 0.10 0.16 0.37 0.01 0.00 0.01 52 53 54 A A A Frequencies -- 775.7569 789.1352 808.5960 Red. masses -- 6.0505 6.7082 2.8207 Frc consts -- 2.1453 2.4613 1.0866 IR Inten -- 31.1346 16.2344 83.0286 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.01 0.00 0.03 -0.00 0.01 0.00 2 9 -0.08 -0.06 -0.12 0.00 0.00 0.01 -0.00 -0.01 -0.00 3 9 -0.14 -0.15 -0.17 0.00 0.00 -0.00 0.05 0.04 0.05 4 8 0.02 0.01 0.00 0.00 0.04 0.01 -0.00 -0.07 -0.06 5 1 0.04 -0.08 -0.05 0.01 0.03 -0.01 -0.00 -0.11 -0.06 6 7 -0.01 0.01 0.06 -0.00 0.01 0.02 -0.01 0.01 0.04 7 7 -0.02 0.03 0.02 -0.01 0.01 0.01 -0.01 0.03 0.01 8 7 0.09 -0.01 -0.04 0.02 -0.00 -0.02 0.04 -0.01 -0.03 9 7 0.01 -0.00 0.00 -0.02 0.15 0.03 0.04 -0.07 -0.05 10 7 -0.00 0.00 0.01 0.05 -0.07 -0.18 0.00 -0.00 -0.01 11 6 -0.00 0.02 0.05 -0.00 0.01 0.02 -0.00 0.01 0.03 12 6 -0.00 -0.02 0.04 -0.00 -0.01 0.01 0.02 -0.01 0.03 13 6 -0.14 -0.08 -0.21 -0.00 -0.00 -0.06 -0.00 -0.06 -0.10 14 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.11 15 6 0.20 0.11 0.10 0.00 0.00 -0.02 0.02 -0.06 0.01 16 6 0.11 0.28 0.15 0.00 -0.01 -0.01 0.02 -0.08 -0.04 17 6 -0.01 -0.03 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.00 18 6 0.07 -0.02 0.13 -0.02 -0.00 0.02 -0.08 0.02 -0.00 19 6 0.07 -0.03 0.08 0.00 -0.00 0.00 -0.01 0.07 -0.04 20 6 0.00 -0.02 0.04 -0.00 0.00 0.01 -0.03 -0.00 -0.01 21 6 0.02 0.03 0.03 -0.00 -0.11 0.04 0.05 0.18 0.15 22 6 -0.03 -0.01 -0.01 -0.02 0.03 0.08 -0.04 -0.07 -0.04 23 6 -0.02 0.00 -0.00 0.02 -0.10 -0.04 -0.02 0.04 0.01 24 6 0.00 0.01 0.01 0.04 -0.05 -0.14 -0.00 0.03 -0.01 25 6 -0.01 0.00 0.00 0.04 -0.07 -0.19 -0.01 -0.00 -0.01 26 6 0.01 -0.01 0.00 -0.03 0.31 0.01 0.00 0.00 0.01 27 6 -0.00 -0.01 -0.00 -0.03 0.24 -0.01 -0.00 0.01 0.00 28 6 0.01 0.00 -0.00 -0.03 0.04 0.11 0.00 0.00 0.00 29 6 -0.01 0.00 -0.01 -0.01 -0.19 0.15 -0.00 -0.01 0.00 30 6 0.00 0.01 -0.01 -0.01 -0.21 0.20 0.00 -0.02 0.01 31 6 -0.00 0.00 0.00 0.03 -0.05 -0.13 0.00 -0.00 -0.00 32 1 0.02 -0.02 0.03 0.01 0.00 0.01 0.00 -0.02 0.01 33 1 -0.16 0.02 0.08 -0.04 0.00 0.02 -0.21 0.03 0.04 34 1 0.10 0.28 0.42 -0.11 -0.01 0.04 -0.39 -0.07 0.07 35 1 0.19 0.14 0.14 0.09 -0.01 -0.06 0.22 -0.06 -0.28 36 1 -0.29 0.01 0.01 -0.10 -0.11 0.03 -0.61 0.15 0.11 37 1 0.11 0.01 0.02 -0.03 -0.02 0.07 0.11 0.06 0.04 38 1 0.02 -0.01 -0.00 -0.11 0.26 0.29 -0.02 -0.00 0.02 39 1 -0.01 -0.00 0.00 0.00 0.10 -0.13 -0.01 0.01 0.00 40 1 0.00 0.00 -0.00 0.02 -0.17 -0.02 0.01 -0.01 -0.01 41 1 0.03 -0.00 -0.01 -0.10 0.08 0.43 0.02 -0.01 0.01 42 1 -0.17 -0.07 -0.20 0.04 -0.02 -0.04 -0.08 -0.03 -0.17 43 1 -0.12 -0.01 -0.16 -0.03 -0.04 -0.08 0.12 0.05 -0.10 55 56 57 A A A Frequencies -- 830.2642 833.0262 839.3782 Red. masses -- 1.4282 1.5314 1.4379 Frc consts -- 0.5801 0.6261 0.5969 IR Inten -- 35.2239 11.9223 16.2837 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 -0.01 -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 0.01 -0.00 -0.00 -0.00 4 8 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 5 1 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.04 -0.01 6 7 0.03 -0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.01 7 7 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 8 7 0.02 0.00 0.01 0.03 -0.00 0.00 0.01 -0.00 -0.01 9 7 0.00 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 11 6 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 12 6 -0.14 0.00 -0.03 -0.11 0.00 -0.01 -0.02 -0.01 0.00 13 6 0.01 0.02 0.01 -0.04 -0.03 -0.02 0.03 -0.00 -0.03 14 6 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.02 0.00 0.02 15 6 -0.02 0.00 0.02 0.03 -0.01 -0.02 -0.00 0.00 0.00 16 6 0.03 0.01 -0.01 -0.03 -0.02 0.01 0.02 0.00 -0.01 17 6 0.04 -0.00 -0.02 -0.05 0.00 0.03 -0.01 -0.00 0.01 18 6 -0.08 -0.00 0.06 0.10 0.01 -0.08 0.01 -0.00 -0.00 19 6 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 20 6 0.02 -0.01 -0.01 -0.03 0.01 0.01 -0.00 0.00 0.00 21 6 0.02 -0.02 -0.02 0.03 0.04 0.05 -0.05 0.02 0.00 22 6 -0.01 0.02 -0.01 -0.01 -0.03 0.00 0.02 -0.01 0.00 23 6 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.01 0.01 24 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.04 -0.00 -0.01 25 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.07 0.01 0.01 26 6 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.11 -0.01 -0.02 27 6 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.08 -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 0.01 -0.00 -0.00 -0.01 0.00 0.03 -0.00 0.01 30 6 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.01 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 32 1 0.07 -0.00 0.01 0.05 -0.01 0.00 0.01 -0.00 0.00 33 1 0.77 -0.03 0.08 0.58 -0.01 0.09 0.08 -0.00 0.02 34 1 -0.16 0.02 0.10 0.18 -0.02 -0.12 -0.13 0.01 0.07 35 1 0.43 -0.02 -0.33 -0.56 0.02 0.42 -0.04 -0.00 0.03 36 1 -0.09 -0.02 -0.07 -0.23 0.02 0.04 0.21 0.02 0.07 37 1 0.02 -0.02 -0.02 0.02 0.03 0.03 0.00 0.02 0.02 38 1 -0.01 -0.01 -0.01 -0.03 0.01 0.00 0.64 0.08 0.14 39 1 -0.01 -0.00 0.01 -0.02 0.00 -0.02 0.59 0.07 0.12 40 1 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.18 -0.03 -0.04 41 1 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.19 -0.02 -0.03 42 1 0.03 0.01 0.04 -0.08 -0.01 -0.04 0.04 -0.00 -0.05 43 1 -0.03 -0.02 0.02 -0.00 0.02 0.00 0.04 0.00 -0.03 58 59 60 A A A Frequencies -- 841.9376 848.1298 862.8254 Red. masses -- 1.5990 1.6425 1.5425 Frc consts -- 0.6678 0.6961 0.6766 IR Inten -- 1.0806 60.0461 24.7459 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 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.01 -0.02 -0.01 -0.00 -0.03 -0.02 -0.00 -0.00 0.00 5 1 0.01 -0.10 -0.03 0.01 -0.10 0.06 -0.00 -0.00 0.00 6 7 0.00 0.01 0.02 0.00 0.01 0.03 -0.00 0.00 -0.00 7 7 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 8 7 0.02 -0.01 -0.02 0.03 -0.01 -0.02 -0.00 0.00 0.00 9 7 -0.02 -0.02 -0.02 -0.01 -0.03 -0.02 0.01 0.00 0.00 10 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 -0.03 -0.02 0.01 -0.03 -0.01 0.01 0.00 -0.00 -0.00 13 6 0.07 0.00 -0.06 0.04 -0.02 -0.06 0.00 0.00 0.00 14 6 -0.04 0.01 0.04 -0.03 0.01 0.04 -0.00 0.00 -0.00 15 6 -0.01 0.01 0.01 0.02 -0.00 -0.03 -0.00 0.00 -0.00 16 6 0.08 0.01 -0.05 -0.11 -0.00 0.07 -0.00 0.00 -0.00 17 6 -0.05 -0.00 0.03 0.06 0.00 -0.04 -0.00 -0.00 -0.00 18 6 0.03 -0.01 -0.01 -0.04 0.01 0.02 0.00 -0.00 0.00 19 6 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.12 0.03 -0.01 -0.09 0.05 0.02 0.00 -0.00 -0.00 22 6 0.05 -0.01 0.01 0.03 -0.03 0.01 -0.00 0.00 -0.00 23 6 0.00 0.02 0.01 -0.00 0.03 0.02 0.02 -0.00 0.01 24 6 0.02 0.01 0.01 0.00 0.01 0.01 -0.07 -0.01 -0.01 25 6 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.11 0.01 0.02 26 6 0.04 0.01 0.01 0.01 0.01 -0.00 -0.03 -0.00 -0.01 27 6 0.03 0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.00 28 6 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.07 0.01 0.02 29 6 -0.01 -0.01 -0.00 -0.00 -0.02 0.00 -0.11 -0.01 -0.02 30 6 -0.01 -0.01 0.00 -0.00 -0.02 0.01 -0.10 -0.01 -0.02 31 6 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 32 1 0.03 -0.01 0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 33 1 0.12 -0.01 0.05 0.08 -0.00 0.05 0.00 -0.00 -0.00 34 1 -0.51 0.02 0.27 0.70 -0.02 -0.35 0.00 0.00 0.00 35 1 -0.13 -0.01 0.11 0.20 0.02 -0.15 0.00 0.00 0.00 36 1 0.59 0.05 0.17 0.41 0.06 0.19 -0.00 -0.00 -0.00 37 1 -0.09 0.02 -0.01 -0.07 0.04 0.02 -0.05 -0.00 -0.01 38 1 -0.24 -0.03 -0.04 -0.05 0.00 0.00 0.06 0.01 0.01 39 1 -0.23 -0.03 -0.05 -0.05 -0.00 -0.02 0.07 0.01 0.01 40 1 0.07 0.00 0.01 0.02 -0.01 -0.01 0.74 0.09 0.15 41 1 0.07 0.00 0.02 0.01 -0.01 0.01 0.59 0.07 0.12 42 1 0.10 0.00 -0.10 0.05 -0.01 -0.11 0.00 0.00 0.00 43 1 0.09 -0.00 -0.08 0.09 0.01 -0.07 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 881.6975 882.9881 904.4744 Red. masses -- 1.7613 2.8672 4.6514 Frc consts -- 0.8067 1.3171 2.2419 IR Inten -- 73.4958 161.4594 34.6226 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 -0.00 -0.13 2 9 -0.01 -0.01 -0.02 0.03 0.03 0.04 -0.01 -0.01 -0.02 3 9 0.02 0.02 0.02 -0.03 -0.03 -0.04 0.01 0.01 0.01 4 8 0.01 0.07 0.00 -0.03 -0.14 -0.00 0.03 0.11 0.02 5 1 0.02 0.07 0.00 -0.04 -0.12 -0.00 0.02 0.16 -0.02 6 7 0.03 -0.01 0.01 0.03 0.00 -0.01 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 -0.02 0.01 0.01 -0.01 -0.00 0.02 9 7 -0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 -0.11 0.04 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 -0.13 -0.00 -0.03 -0.00 -0.01 -0.01 12 6 0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.03 -0.00 13 6 -0.05 -0.04 -0.01 0.10 0.10 0.04 -0.09 -0.09 0.04 14 6 0.03 -0.03 0.03 -0.04 0.06 -0.06 0.09 -0.07 -0.03 15 6 0.03 -0.04 0.04 -0.06 0.08 -0.08 -0.01 -0.03 0.06 16 6 0.01 -0.03 0.02 -0.02 0.06 -0.05 0.04 -0.02 0.01 17 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 18 6 -0.02 0.03 -0.03 0.04 -0.07 0.06 -0.03 0.03 -0.01 19 6 -0.00 0.04 -0.02 0.01 -0.08 0.03 -0.00 0.04 -0.01 20 6 -0.01 -0.02 -0.01 0.03 0.05 0.01 0.00 -0.01 -0.01 21 6 -0.03 -0.03 -0.02 0.06 0.06 0.03 -0.00 0.01 -0.11 22 6 0.01 0.01 0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.02 23 6 0.01 -0.02 -0.04 -0.02 0.04 0.08 -0.07 0.10 0.29 24 6 0.00 -0.01 -0.02 -0.01 0.02 0.05 -0.04 0.05 0.17 25 6 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.06 26 6 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.06 -0.04 27 6 -0.00 -0.01 0.02 0.00 0.03 -0.03 0.02 0.09 -0.11 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 -0.14 -0.02 30 6 -0.00 0.02 -0.00 0.00 -0.03 0.01 0.01 -0.09 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 0.14 0.75 0.02 0.13 0.00 -0.02 -0.01 33 1 -0.08 0.01 0.00 -0.08 -0.02 -0.04 -0.01 0.03 -0.00 34 1 -0.01 -0.03 -0.02 0.02 0.06 0.04 -0.12 -0.02 0.06 35 1 -0.04 0.01 -0.04 0.07 -0.01 0.09 0.10 -0.00 -0.13 36 1 0.13 -0.02 -0.03 -0.26 0.04 0.05 0.16 0.03 -0.25 37 1 0.01 -0.04 -0.08 -0.02 0.08 0.15 -0.14 0.23 0.49 38 1 0.00 -0.01 -0.00 -0.01 0.02 0.01 -0.02 0.06 0.03 39 1 -0.00 -0.00 0.03 0.00 0.00 -0.06 0.01 0.00 -0.19 40 1 -0.00 0.02 0.02 0.00 -0.04 -0.04 0.04 -0.12 -0.14 41 1 0.00 0.02 -0.01 -0.00 -0.03 0.01 0.01 -0.11 0.02 42 1 -0.14 -0.01 -0.04 0.29 0.04 0.11 -0.33 -0.01 -0.03 43 1 0.01 0.03 0.00 -0.03 -0.07 -0.02 0.04 0.11 0.13 64 65 66 A A A Frequencies -- 930.8191 936.2640 962.9255 Red. masses -- 3.6922 4.3305 6.4065 Frc consts -- 1.8848 2.2366 3.4999 IR Inten -- 254.9217 16.1672 17.1063 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.03 0.02 0.01 -0.07 -0.00 -0.00 0.00 2 9 -0.04 -0.03 -0.06 -0.03 -0.03 -0.05 0.00 0.00 0.00 3 9 0.02 0.03 0.03 0.02 0.02 0.02 0.00 -0.00 0.00 4 8 -0.03 -0.08 0.00 -0.02 -0.07 -0.01 0.00 0.02 0.00 5 1 -0.06 0.07 0.08 -0.04 -0.02 0.01 0.01 -0.01 -0.01 6 7 0.00 0.01 -0.01 -0.00 0.02 0.01 -0.05 0.35 0.29 7 7 -0.00 -0.07 0.03 -0.00 -0.05 0.02 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 -0.12 0.06 -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 0.04 0.13 -0.29 12 6 0.00 -0.03 -0.01 0.00 -0.04 -0.00 -0.01 -0.15 0.16 13 6 -0.02 0.19 -0.04 -0.01 0.14 -0.04 -0.00 -0.03 0.05 14 6 -0.00 0.07 -0.09 -0.02 0.05 -0.00 -0.01 -0.01 -0.00 15 6 0.10 -0.09 0.10 0.08 -0.06 0.06 -0.00 0.00 0.00 16 6 0.05 -0.03 0.09 0.04 -0.06 0.08 -0.00 0.00 -0.00 17 6 0.02 0.02 0.04 0.02 0.01 0.03 -0.00 -0.00 0.00 18 6 -0.04 0.08 -0.08 -0.03 0.09 -0.06 -0.00 -0.00 0.00 19 6 0.00 0.06 -0.02 0.00 0.06 -0.01 0.00 -0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.02 -0.03 0.00 -0.00 0.00 0.00 21 6 0.01 -0.01 -0.03 -0.00 0.00 0.01 0.01 -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 0.14 -0.14 -0.05 -0.21 0.28 0.00 0.01 -0.00 24 6 -0.03 0.03 0.11 0.03 -0.02 -0.11 -0.00 0.00 0.01 25 6 -0.01 0.02 0.05 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 0.01 0.00 0.00 27 6 0.00 0.05 -0.06 0.00 -0.06 0.06 -0.01 0.00 -0.01 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 29 6 0.01 -0.08 -0.01 -0.01 0.08 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.04 0.01 -0.00 0.04 -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 -0.03 0.08 0.04 -0.02 0.05 0.02 0.12 -0.14 -0.43 33 1 -0.00 -0.06 -0.06 -0.00 -0.06 -0.05 0.00 -0.44 -0.35 34 1 0.04 -0.04 0.09 0.04 -0.06 0.06 -0.01 0.00 -0.00 35 1 -0.12 0.04 -0.05 -0.08 0.07 -0.04 0.00 -0.01 -0.00 36 1 0.08 -0.01 -0.04 0.03 0.00 0.07 -0.03 -0.01 -0.04 37 1 0.06 0.03 -0.29 -0.13 -0.01 0.56 0.00 0.00 -0.01 38 1 0.00 0.05 -0.05 0.01 -0.06 0.09 -0.04 -0.00 -0.01 39 1 0.04 0.01 -0.09 -0.07 -0.02 0.08 0.05 0.01 0.00 40 1 0.03 -0.07 -0.06 -0.03 0.07 0.06 0.00 -0.00 -0.00 41 1 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 -0.00 -0.00 42 1 0.40 -0.00 0.33 0.32 -0.00 0.22 -0.02 -0.01 -0.02 43 1 -0.44 -0.30 -0.19 -0.30 -0.22 -0.17 -0.03 0.02 0.13 67 68 69 A A A Frequencies -- 963.7570 987.8638 996.2564 Red. masses -- 1.3182 1.3147 3.5109 Frc consts -- 0.7214 0.7559 2.0531 IR Inten -- 0.4025 0.0983 100.7014 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 0.03 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 -0.06 -0.02 5 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 0.58 0.04 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 -0.10 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.04 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -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 -0.01 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 -0.20 0.08 -0.06 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.28 -0.05 0.15 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.02 -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 -0.07 0.06 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 0.05 -0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.03 0.01 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 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 0.01 0.00 -0.00 -0.01 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 -0.03 -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 0.10 0.01 0.02 -0.00 0.01 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 0.01 -0.00 0.00 0.00 -0.04 0.11 0.04 33 1 -0.00 0.01 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 0.02 -0.16 35 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.11 -0.05 0.01 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.18 0.04 -0.01 37 1 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.02 0.00 38 1 -0.62 -0.08 -0.12 0.01 0.00 0.00 -0.00 -0.00 0.00 39 1 0.73 0.09 0.15 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 40 1 0.01 0.00 0.00 -0.62 -0.07 -0.13 0.00 0.02 0.01 41 1 -0.00 -0.00 -0.00 0.73 0.08 0.15 -0.01 0.00 -0.00 42 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.07 0.34 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.21 -0.29 70 71 72 A A A Frequencies -- 1022.2363 1033.7777 1036.6576 Red. masses -- 3.5574 3.7707 3.6389 Frc consts -- 2.1902 2.3742 2.3040 IR Inten -- 52.9555 288.8885 297.5599 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.01 -0.01 -0.01 0.02 0.02 0.03 -0.01 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 0.03 0.03 0.03 -0.02 -0.03 -0.03 4 8 0.00 -0.15 -0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.00 5 1 -0.09 0.32 0.03 -0.01 0.05 0.10 0.00 -0.01 -0.09 6 7 -0.00 -0.02 0.01 -0.00 -0.04 0.02 -0.00 -0.03 0.02 7 7 0.01 0.17 -0.05 0.01 0.24 -0.05 0.01 0.19 -0.03 8 7 -0.02 -0.06 0.01 -0.00 -0.04 -0.02 0.01 -0.02 -0.02 9 7 -0.01 0.07 0.04 -0.00 0.00 -0.00 0.01 -0.07 -0.02 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 0.02 0.07 -0.01 0.02 0.06 12 6 0.01 -0.05 -0.01 0.01 -0.19 -0.03 0.01 -0.17 -0.03 13 6 -0.08 -0.09 0.07 -0.01 0.07 0.02 -0.00 0.08 0.00 14 6 0.19 0.18 -0.17 -0.00 -0.01 -0.01 -0.03 -0.06 0.17 15 6 -0.04 0.04 0.01 0.05 -0.12 0.06 -0.03 0.10 -0.08 16 6 0.03 -0.08 0.02 -0.05 0.19 -0.07 0.02 -0.13 0.04 17 6 0.01 -0.00 0.02 -0.03 0.00 -0.04 0.02 0.00 0.02 18 6 -0.03 0.07 -0.02 0.03 -0.17 0.05 -0.01 0.10 -0.03 19 6 0.00 -0.04 0.01 -0.01 0.09 -0.03 0.01 -0.06 0.02 20 6 0.03 0.02 0.01 -0.04 -0.09 -0.03 0.02 0.08 0.02 21 6 -0.06 0.05 0.02 0.00 0.00 0.01 0.04 -0.05 -0.04 22 6 0.01 -0.06 0.01 -0.00 -0.00 -0.00 -0.01 0.07 0.00 23 6 0.01 -0.02 -0.02 -0.00 -0.02 0.02 -0.00 0.05 -0.00 24 6 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 25 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.02 26 6 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.01 0.09 -0.02 27 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.09 0.04 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 29 6 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.01 0.10 -0.02 30 6 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.08 0.04 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.03 -0.22 -0.09 0.00 -0.27 -0.09 -0.01 -0.22 -0.07 33 1 0.02 -0.08 -0.05 0.01 -0.30 -0.19 -0.00 -0.26 -0.17 34 1 -0.01 -0.08 0.18 -0.10 0.19 -0.37 0.08 -0.13 0.20 35 1 0.11 0.21 -0.04 -0.10 -0.49 -0.06 0.04 0.33 0.09 36 1 0.11 0.02 0.51 0.02 0.01 -0.04 -0.07 -0.03 -0.39 37 1 0.02 -0.08 -0.09 -0.01 -0.00 0.04 -0.01 0.11 0.06 38 1 0.01 0.01 -0.03 -0.01 -0.03 0.05 0.02 0.11 -0.16 39 1 0.00 -0.00 -0.01 -0.01 0.05 0.02 0.04 -0.21 -0.05 40 1 0.00 -0.00 -0.01 -0.01 -0.03 0.04 0.02 0.13 -0.15 41 1 0.00 -0.00 0.00 -0.01 0.06 0.02 0.03 -0.22 -0.07 42 1 -0.17 -0.02 -0.15 0.11 0.01 0.14 0.17 0.00 0.16 43 1 -0.12 0.18 0.36 -0.21 -0.07 0.04 -0.09 -0.08 -0.08 73 74 75 A A A Frequencies -- 1037.9738 1089.2585 1139.8589 Red. masses -- 2.9200 2.0115 1.3421 Frc consts -- 1.8535 1.4061 1.0274 IR Inten -- 41.4905 17.6904 14.6824 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -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 0.01 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 5 1 -0.00 0.01 0.05 -0.01 0.05 0.02 0.00 -0.02 -0.00 6 7 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.06 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 9 7 -0.01 0.00 0.03 0.00 -0.13 0.05 -0.00 0.04 -0.01 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.05 0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.03 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.01 0.02 -0.08 0.01 0.02 -0.06 -0.00 -0.00 0.01 15 6 0.02 -0.06 0.04 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.08 -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 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 -0.01 0.02 0.01 -0.01 -0.02 0.02 0.00 0.01 -0.01 22 6 -0.00 -0.02 0.01 -0.02 0.05 0.06 0.01 -0.02 -0.02 23 6 -0.00 0.01 0.01 0.00 0.10 -0.05 0.00 -0.01 -0.01 24 6 -0.00 0.01 0.00 0.02 -0.07 -0.08 -0.00 -0.01 0.01 25 6 0.00 -0.01 -0.02 0.03 -0.06 -0.12 -0.01 -0.03 0.05 26 6 -0.01 0.18 -0.04 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 0.00 -0.16 0.08 -0.00 -0.02 0.03 0.01 0.03 -0.08 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 -0.01 0.18 -0.04 -0.02 0.07 0.04 -0.01 0.03 0.05 30 6 0.00 -0.16 0.09 0.00 0.04 -0.04 0.01 0.01 -0.07 31 6 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 0.00 0.06 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.00 0.08 0.05 0.00 0.03 0.02 0.00 -0.01 -0.00 34 1 -0.04 0.08 -0.12 -0.00 0.01 0.01 -0.00 -0.00 -0.01 35 1 -0.03 -0.19 -0.05 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 0.03 0.01 0.14 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 -0.01 0.02 0.02 -0.17 0.60 0.59 0.00 -0.02 -0.02 38 1 0.04 0.23 -0.35 -0.06 -0.08 0.30 -0.07 0.01 0.34 39 1 0.07 -0.40 -0.10 0.00 -0.04 0.02 0.10 -0.27 -0.33 40 1 0.05 0.24 -0.33 -0.05 0.04 0.21 -0.10 -0.05 0.52 41 1 0.07 -0.42 -0.12 -0.02 0.12 0.01 0.14 -0.43 -0.42 42 1 -0.06 0.00 -0.05 -0.01 -0.00 -0.04 -0.00 0.00 0.01 43 1 0.01 0.03 0.05 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1155.8282 1165.7658 1186.4383 Red. masses -- 1.9551 1.8693 1.8231 Frc consts -- 1.5389 1.4967 1.5120 IR Inten -- 35.8024 27.3431 152.3815 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 0.03 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 -0.00 -0.00 5 1 0.04 -0.10 -0.02 0.00 -0.01 -0.00 -0.01 0.04 -0.02 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 -0.01 0.03 0.02 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.00 -0.11 -0.02 -0.02 -0.13 0.07 0.00 0.01 0.00 13 6 0.02 0.02 0.02 -0.01 0.01 0.05 0.00 -0.00 -0.01 14 6 0.02 -0.12 -0.13 0.00 -0.00 -0.01 0.00 0.02 0.01 15 6 -0.03 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.04 -0.00 16 6 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.04 0.01 17 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.05 -0.07 -0.08 18 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.02 -0.03 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.04 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.08 -0.13 21 6 -0.02 0.08 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 -0.02 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 -0.01 0.02 0.05 -0.01 0.57 0.11 0.00 -0.00 -0.00 33 1 0.02 -0.24 -0.24 -0.08 0.22 0.71 -0.00 0.01 -0.00 34 1 0.09 -0.00 0.23 0.00 -0.00 0.01 0.22 0.04 0.42 35 1 0.02 0.08 0.00 0.01 0.02 0.01 0.27 0.70 0.32 36 1 -0.04 0.05 0.33 -0.00 -0.00 0.01 0.04 0.02 -0.17 37 1 -0.00 0.02 0.01 -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 0.01 -0.02 -0.02 40 1 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 41 1 -0.01 0.04 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 42 1 -0.43 0.06 0.50 -0.07 0.02 0.11 0.01 0.00 -0.05 43 1 0.30 -0.05 -0.28 -0.01 0.02 0.07 -0.05 -0.02 0.02 79 80 81 A A A Frequencies -- 1202.1542 1203.6591 1222.3167 Red. masses -- 1.2091 1.4162 1.4880 Frc consts -- 1.0295 1.2089 1.3098 IR Inten -- 4.5028 12.2096 12.7248 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 0.01 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.00 5 1 -0.00 0.00 0.00 -0.02 0.14 -0.05 -0.00 0.00 -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 -0.01 0.00 0.00 0.00 -0.00 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 0.04 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 0.00 0.00 0.01 -0.04 -0.04 14 6 0.00 0.00 -0.01 0.01 -0.03 0.02 -0.00 0.05 0.02 15 6 0.00 -0.00 0.00 -0.06 -0.01 -0.08 -0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.03 0.00 0.01 -0.00 18 6 0.00 -0.00 0.00 -0.02 0.03 -0.04 0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 0.04 0.04 0.05 0.00 -0.00 0.01 20 6 -0.00 0.00 -0.00 0.02 -0.09 0.04 -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 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 24 6 0.01 -0.00 -0.03 0.00 0.00 -0.00 0.00 -0.01 0.00 25 6 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 26 6 0.01 0.02 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.01 0.03 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 28 6 0.02 -0.02 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.01 29 6 -0.00 -0.03 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.05 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 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 -0.04 -0.03 -0.05 0.65 0.33 33 1 0.00 -0.00 -0.00 -0.01 0.05 0.07 0.06 -0.31 -0.55 34 1 -0.00 0.00 -0.00 0.36 0.04 0.70 0.03 0.01 0.04 35 1 0.01 0.03 0.01 -0.21 -0.44 -0.22 -0.03 -0.07 -0.03 36 1 -0.00 -0.01 0.02 0.01 0.02 -0.07 -0.00 -0.02 -0.01 37 1 -0.02 0.06 0.07 0.01 -0.03 -0.04 -0.01 0.03 0.05 38 1 0.07 0.09 -0.41 0.00 0.00 -0.00 0.00 0.01 -0.01 39 1 -0.14 0.50 0.40 -0.00 0.01 0.01 0.00 -0.00 -0.01 40 1 -0.08 -0.11 0.46 -0.01 -0.00 0.03 0.01 -0.00 -0.02 41 1 0.07 -0.30 -0.19 0.00 -0.01 -0.01 -0.00 -0.00 0.00 42 1 -0.01 0.00 0.00 0.10 -0.01 -0.06 -0.04 -0.02 -0.05 43 1 -0.00 -0.00 0.00 -0.05 -0.00 0.04 0.07 0.02 -0.04 82 83 84 A A A Frequencies -- 1236.9380 1243.0135 1249.9206 Red. masses -- 3.1588 2.9860 2.7043 Frc consts -- 2.8475 2.7183 2.4893 IR Inten -- 62.1309 14.4545 44.8579 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.02 -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 -0.03 -0.03 -0.04 3 9 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.03 0.02 0.03 4 8 0.01 0.02 0.01 -0.00 -0.04 -0.00 -0.00 -0.04 -0.00 5 1 -0.00 0.09 0.02 -0.00 -0.07 -0.02 -0.01 -0.04 -0.01 6 7 -0.00 -0.03 0.00 -0.00 0.03 0.01 -0.00 0.03 0.01 7 7 0.01 0.02 -0.03 -0.01 -0.03 0.04 -0.00 -0.03 0.03 8 7 -0.02 -0.04 0.05 0.02 0.06 -0.06 0.02 0.07 -0.07 9 7 -0.00 -0.02 0.03 0.01 -0.05 -0.05 0.00 -0.02 0.00 10 7 0.02 -0.03 -0.07 0.02 -0.03 -0.08 -0.01 0.01 0.03 11 6 0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.00 -0.02 0.01 12 6 0.00 0.04 0.02 0.00 -0.05 -0.02 0.00 -0.05 -0.02 13 6 0.02 0.02 -0.02 -0.02 -0.04 0.03 -0.01 -0.05 0.03 14 6 -0.00 -0.10 -0.07 0.00 0.15 0.05 0.01 0.16 0.04 15 6 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.03 0.03 -0.05 16 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.03 0.01 17 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.05 0.08 0.08 18 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.04 0.02 0.06 19 6 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.07 0.01 20 6 0.01 0.04 0.01 -0.02 -0.05 -0.02 -0.08 -0.07 -0.10 21 6 -0.01 0.05 0.03 0.01 -0.09 -0.01 0.01 -0.03 -0.02 22 6 -0.01 -0.05 0.05 -0.01 0.12 -0.00 -0.01 -0.01 0.04 23 6 -0.03 0.09 0.11 0.01 -0.04 -0.01 -0.02 0.05 0.07 24 6 -0.01 0.05 0.02 0.01 0.01 -0.03 -0.01 0.03 0.03 25 6 0.04 -0.06 -0.18 -0.02 0.06 0.06 0.03 -0.04 -0.11 26 6 0.02 -0.07 -0.06 0.02 -0.08 -0.05 -0.01 0.02 0.01 27 6 -0.02 0.00 0.09 -0.01 0.03 0.03 -0.00 -0.02 0.02 28 6 -0.05 0.08 0.20 -0.06 0.08 0.23 0.02 -0.02 -0.08 29 6 -0.02 0.06 0.08 -0.01 -0.02 0.04 -0.01 0.04 0.00 30 6 0.02 -0.00 -0.10 0.01 0.03 -0.05 0.00 -0.03 -0.00 31 6 0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.00 0.00 0.01 32 1 -0.01 0.15 0.06 0.00 -0.11 -0.03 -0.00 -0.07 -0.01 33 1 0.01 -0.02 -0.09 0.00 -0.02 0.04 0.00 -0.04 0.01 34 1 -0.05 -0.01 -0.09 0.05 0.01 0.08 -0.02 0.04 -0.05 35 1 0.04 0.10 0.03 -0.04 -0.11 -0.03 -0.05 -0.26 -0.05 36 1 0.05 0.08 -0.17 -0.04 -0.11 0.14 0.09 0.02 -0.45 37 1 0.15 -0.40 -0.54 -0.04 0.10 0.18 0.10 -0.27 -0.36 38 1 0.04 -0.07 -0.15 0.08 -0.02 -0.42 -0.04 -0.02 0.26 39 1 -0.03 0.02 0.13 0.01 -0.04 -0.02 -0.02 0.03 0.06 40 1 -0.05 0.05 0.19 0.06 0.04 -0.29 -0.05 -0.01 0.26 41 1 0.06 -0.13 -0.22 0.12 -0.37 -0.38 -0.05 0.15 0.14 42 1 0.16 -0.01 -0.09 -0.26 0.01 0.12 -0.30 0.02 0.12 43 1 -0.17 -0.02 0.09 0.22 0.04 -0.09 0.22 0.05 -0.06 85 86 87 A A A Frequencies -- 1258.3551 1276.6559 1304.7451 Red. masses -- 3.3619 4.2311 2.0541 Frc consts -- 3.1365 4.0630 2.0603 IR Inten -- 33.0013 160.7481 75.1978 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 -0.01 -0.00 2 9 0.04 0.04 0.05 -0.04 -0.05 -0.06 -0.00 -0.01 -0.00 3 9 -0.02 -0.02 -0.03 0.03 0.03 0.04 0.01 0.01 0.01 4 8 -0.00 -0.01 0.00 0.02 0.03 0.01 -0.04 0.02 -0.00 5 1 -0.00 -0.02 -0.01 -0.03 0.29 0.02 0.06 -0.49 -0.05 6 7 -0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.08 -0.01 7 7 -0.00 -0.01 0.01 0.00 0.03 -0.02 -0.01 0.02 0.06 8 7 0.01 0.03 -0.03 -0.02 -0.06 0.05 -0.01 -0.03 0.09 9 7 0.03 -0.11 -0.07 0.03 -0.11 -0.10 -0.01 0.03 0.03 10 7 -0.01 0.01 0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.02 0.08 -0.09 12 6 0.00 -0.02 -0.01 -0.00 0.04 0.02 0.00 0.03 0.00 13 6 -0.01 -0.02 0.01 0.03 0.03 -0.02 -0.02 0.02 -0.04 14 6 -0.01 0.07 -0.01 0.01 -0.17 -0.08 0.06 0.01 0.06 15 6 0.05 -0.04 0.07 -0.07 0.01 -0.09 -0.01 -0.00 -0.02 16 6 -0.03 -0.03 -0.04 0.04 0.04 0.05 0.00 0.01 -0.00 17 6 -0.08 -0.10 -0.11 0.09 0.12 0.13 0.01 0.01 0.01 18 6 -0.04 -0.02 -0.06 0.05 0.01 0.08 0.01 0.01 0.02 19 6 0.00 0.09 -0.01 -0.01 -0.10 -0.01 -0.01 -0.01 -0.01 20 6 0.08 0.03 0.11 -0.10 -0.02 -0.14 -0.03 -0.03 -0.03 21 6 -0.01 -0.11 0.03 -0.04 -0.04 0.11 0.02 -0.03 -0.08 22 6 -0.01 0.22 0.02 -0.02 0.19 0.06 0.02 0.04 -0.08 23 6 -0.02 0.02 0.09 0.00 -0.07 0.01 -0.01 0.05 0.03 24 6 -0.01 0.09 0.00 0.01 0.11 -0.06 -0.01 -0.06 0.06 25 6 0.01 0.01 -0.08 -0.02 0.09 0.02 0.01 -0.07 -0.02 26 6 -0.01 0.01 0.04 -0.01 -0.01 0.04 0.00 0.01 -0.01 27 6 0.00 -0.02 -0.00 0.01 -0.01 -0.02 -0.00 0.01 0.02 28 6 0.02 -0.02 -0.09 0.01 -0.00 -0.03 -0.00 0.02 0.01 29 6 -0.00 0.01 -0.00 0.00 -0.03 -0.00 -0.00 0.02 -0.00 30 6 0.00 -0.03 0.01 -0.00 -0.02 0.03 0.01 -0.00 -0.02 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 0.02 0.00 0.03 -0.01 0.03 -0.22 -0.27 33 1 0.01 -0.03 -0.02 -0.01 0.04 0.01 0.01 -0.00 -0.05 34 1 0.05 -0.04 0.10 -0.00 0.05 0.01 0.03 0.02 0.05 35 1 0.01 0.17 0.01 0.03 -0.07 0.06 0.00 -0.04 0.00 36 1 -0.10 -0.16 0.46 -0.12 -0.09 0.62 -0.15 -0.11 0.57 37 1 0.11 -0.37 -0.41 0.02 -0.14 -0.07 0.01 -0.00 -0.06 38 1 -0.06 -0.05 0.37 -0.04 -0.04 0.24 0.03 0.04 -0.18 39 1 0.00 -0.02 -0.00 0.01 -0.02 -0.03 0.01 -0.06 -0.03 40 1 -0.03 -0.02 0.14 0.03 -0.01 -0.13 -0.04 -0.01 0.19 41 1 -0.02 0.05 0.08 0.04 -0.18 -0.10 -0.05 0.18 0.12 42 1 -0.07 0.00 0.03 0.12 0.01 -0.05 -0.00 -0.00 0.06 43 1 0.07 0.03 -0.01 -0.18 -0.09 0.03 0.07 -0.06 -0.18 88 89 90 A A A Frequencies -- 1310.2941 1325.1640 1334.8682 Red. masses -- 2.3552 1.3894 1.7323 Frc consts -- 2.3824 1.4376 1.8186 IR Inten -- 9.2816 56.8066 45.8119 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 0.01 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 -0.38 -0.04 -0.07 0.54 0.04 -0.06 0.46 0.04 6 7 0.01 0.14 -0.03 -0.00 -0.00 0.01 0.00 0.03 -0.02 7 7 0.02 -0.01 -0.14 -0.00 -0.01 0.01 0.01 0.01 -0.03 8 7 0.01 -0.04 -0.06 0.01 0.02 -0.02 0.02 -0.01 0.00 9 7 -0.00 0.02 0.01 0.01 0.01 -0.04 -0.02 0.02 0.08 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.03 -0.13 0.16 -0.00 0.00 0.00 -0.01 -0.02 0.03 12 6 -0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.01 13 6 0.01 0.02 0.01 0.00 -0.01 0.02 -0.06 -0.00 0.05 14 6 0.06 -0.02 0.05 -0.08 -0.02 -0.01 -0.09 -0.01 0.04 15 6 -0.01 -0.00 -0.02 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 16 6 0.00 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 0.01 17 6 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 18 6 0.01 0.00 0.02 -0.00 -0.01 -0.00 0.00 -0.01 0.00 19 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 20 6 -0.02 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 21 6 0.01 -0.01 -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 -0.00 0.03 -0.01 -0.11 23 6 -0.01 0.03 0.01 -0.00 0.02 0.01 -0.00 0.02 0.01 24 6 -0.00 -0.04 0.03 0.00 -0.03 0.01 -0.01 -0.01 0.04 25 6 0.01 -0.05 -0.00 -0.00 -0.07 0.04 0.01 -0.01 -0.05 26 6 0.00 0.01 -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 0.02 -0.00 -0.00 0.00 28 6 -0.00 0.02 0.00 -0.01 0.08 -0.02 0.00 -0.07 0.03 29 6 -0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.00 0.02 0.01 30 6 0.00 -0.00 -0.02 0.01 -0.02 -0.02 -0.00 0.02 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 32 1 -0.05 0.32 0.42 -0.00 0.01 0.00 -0.02 0.06 0.08 33 1 -0.03 0.11 0.23 -0.00 -0.02 -0.02 -0.01 0.02 0.08 34 1 0.03 0.01 0.04 -0.01 0.01 -0.01 0.00 0.01 0.01 35 1 0.00 -0.03 0.00 0.01 0.04 0.02 0.01 0.04 0.03 36 1 -0.09 -0.06 0.35 -0.02 -0.02 0.09 -0.09 -0.06 0.32 37 1 0.00 0.01 -0.03 -0.00 0.02 0.02 0.00 0.00 -0.01 38 1 0.03 0.03 -0.16 0.08 0.08 -0.45 -0.05 -0.04 0.25 39 1 0.02 -0.06 -0.05 0.08 -0.28 -0.23 -0.06 0.21 0.18 40 1 -0.03 -0.01 0.14 -0.07 -0.07 0.37 0.03 0.06 -0.19 41 1 -0.03 0.13 0.09 -0.08 0.28 0.21 0.03 -0.09 -0.09 42 1 -0.03 0.02 0.06 0.05 -0.01 -0.09 0.26 -0.05 -0.13 43 1 -0.31 0.00 0.26 0.10 0.01 -0.03 0.43 0.02 -0.33 91 92 93 A A A Frequencies -- 1345.4438 1363.5690 1369.7761 Red. masses -- 1.7211 2.2150 4.4878 Frc consts -- 1.8357 2.4265 4.9612 IR Inten -- 56.2615 32.9493 40.8077 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 0.02 -0.02 -0.01 5 1 0.04 -0.30 -0.01 0.04 -0.33 -0.03 -0.03 0.22 0.02 6 7 0.01 0.04 -0.06 -0.02 -0.04 0.09 0.01 0.01 -0.03 7 7 0.01 0.03 -0.06 -0.01 -0.03 0.06 0.00 0.00 -0.02 8 7 0.00 -0.07 0.08 0.04 0.07 -0.16 -0.02 -0.02 0.06 9 7 0.00 -0.03 -0.01 -0.01 -0.02 0.07 -0.05 -0.04 0.24 10 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 11 6 -0.00 -0.03 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 -0.05 -0.00 -0.00 0.01 13 6 -0.09 0.03 0.03 -0.10 -0.00 0.11 0.08 -0.00 -0.08 14 6 0.05 0.03 -0.06 0.06 -0.04 -0.00 -0.05 0.02 0.09 15 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.03 0.01 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 17 6 0.00 -0.02 0.01 0.01 0.02 0.01 -0.02 0.06 -0.04 18 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.02 20 6 0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.00 0.06 -0.01 21 6 -0.01 0.00 0.04 -0.00 0.00 -0.00 0.02 -0.00 -0.07 22 6 -0.01 -0.00 0.04 0.01 -0.01 -0.04 0.04 -0.06 -0.15 23 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.02 -0.10 -0.04 24 6 0.00 0.05 -0.04 0.00 0.07 -0.03 -0.00 0.20 -0.06 25 6 -0.01 0.02 0.01 -0.00 0.04 -0.02 -0.00 0.16 -0.09 26 6 -0.00 -0.02 0.03 -0.00 -0.02 0.01 0.00 -0.07 0.04 27 6 -0.00 -0.01 0.01 -0.00 -0.02 0.01 0.00 -0.08 0.03 28 6 -0.00 0.06 -0.02 -0.00 0.06 -0.02 -0.01 0.21 -0.07 29 6 0.00 -0.02 -0.00 0.00 -0.02 0.00 -0.00 -0.06 0.03 30 6 0.00 -0.02 -0.00 0.00 -0.03 -0.00 0.01 -0.10 -0.01 31 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 32 1 -0.01 0.05 0.06 -0.00 0.05 0.02 0.01 -0.05 -0.02 33 1 -0.01 0.04 0.13 0.03 -0.08 -0.22 -0.01 0.05 0.10 34 1 -0.02 0.00 -0.02 0.02 0.00 0.05 0.05 -0.04 0.08 35 1 -0.00 -0.00 -0.02 0.01 0.01 0.01 -0.02 -0.06 0.00 36 1 0.05 0.03 -0.22 -0.02 -0.01 0.06 -0.02 -0.02 0.06 37 1 -0.00 -0.00 0.03 -0.01 0.01 0.04 -0.04 0.04 0.16 38 1 0.02 0.00 -0.11 0.00 -0.02 0.01 -0.01 -0.09 0.11 39 1 0.04 -0.15 -0.11 0.02 -0.10 -0.05 0.05 -0.27 -0.11 40 1 -0.03 -0.05 0.15 -0.02 -0.04 0.11 -0.06 -0.12 0.34 41 1 -0.01 0.04 0.05 -0.00 -0.01 0.02 0.00 -0.06 0.03 42 1 0.24 -0.07 0.03 0.64 -0.09 -0.48 -0.45 0.07 0.28 43 1 0.58 0.00 -0.53 0.01 0.13 0.17 -0.22 -0.07 0.09 94 95 96 A A A Frequencies -- 1382.2345 1398.9030 1409.4838 Red. masses -- 6.2605 8.6461 5.0236 Frc consts -- 7.0473 9.9689 5.8802 IR Inten -- 11.4746 146.8545 17.6222 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 0.02 -0.20 -0.04 0.01 -0.05 0.01 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.04 0.09 -0.23 7 7 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.12 0.18 8 7 -0.00 0.00 0.02 -0.00 -0.02 0.00 0.00 0.13 0.02 9 7 0.01 -0.01 -0.04 -0.03 -0.14 0.18 -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 -0.01 -0.01 -0.00 0.01 0.00 0.03 -0.23 -0.23 12 6 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.05 -0.12 0.30 13 6 -0.03 -0.00 0.00 0.03 0.01 -0.02 0.01 -0.03 -0.02 14 6 0.02 0.05 -0.04 0.02 -0.01 0.01 0.01 -0.01 0.02 15 6 0.03 -0.28 0.08 0.01 0.08 0.00 -0.00 0.00 -0.01 16 6 0.04 -0.11 0.08 -0.02 -0.01 -0.03 -0.00 0.01 -0.00 17 6 -0.10 0.34 -0.19 0.01 -0.05 0.02 0.01 -0.01 0.01 18 6 0.02 -0.16 0.05 0.00 0.04 -0.00 0.00 0.01 -0.00 19 6 0.05 -0.08 0.08 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 20 6 -0.03 0.35 -0.11 0.00 -0.04 0.02 0.00 -0.01 0.00 21 6 -0.01 -0.02 0.03 -0.02 -0.03 0.06 -0.00 -0.00 -0.00 22 6 -0.01 0.01 0.02 0.03 0.01 -0.11 0.00 0.00 -0.01 23 6 -0.00 0.01 0.01 0.01 -0.14 0.01 0.00 -0.00 -0.00 24 6 0.00 -0.01 -0.01 0.01 0.37 -0.18 -0.00 0.01 -0.00 25 6 0.00 -0.07 0.04 0.01 -0.30 0.13 0.00 -0.00 -0.00 26 6 0.00 0.02 -0.02 0.03 0.04 -0.17 0.00 -0.00 -0.00 27 6 -0.01 0.04 0.00 -0.06 0.23 0.14 -0.00 0.00 0.00 28 6 0.00 -0.07 0.02 0.01 -0.28 0.11 -0.00 -0.00 0.00 29 6 0.00 0.02 -0.03 0.04 0.08 -0.26 0.00 0.00 -0.00 30 6 -0.01 0.04 0.01 -0.04 0.15 0.10 -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 -0.01 -0.01 -0.00 0.43 0.09 33 1 0.00 -0.02 0.01 0.00 0.01 -0.01 0.02 -0.44 -0.19 34 1 0.27 -0.13 0.49 -0.02 -0.01 -0.04 -0.01 0.01 -0.01 35 1 0.03 -0.25 0.00 -0.04 -0.03 -0.02 0.00 0.01 0.00 36 1 0.07 0.01 -0.17 0.04 -0.00 -0.18 -0.01 -0.01 0.03 37 1 0.01 -0.02 -0.03 -0.00 -0.12 0.07 -0.00 0.00 0.00 38 1 0.01 0.03 -0.07 0.04 0.06 -0.21 -0.00 -0.00 0.00 39 1 -0.00 0.04 -0.00 0.06 -0.17 -0.19 0.00 -0.00 -0.00 40 1 0.01 0.03 -0.05 -0.05 -0.01 0.24 -0.00 -0.00 0.01 41 1 -0.01 0.04 0.01 -0.04 0.16 0.11 -0.00 0.00 0.00 42 1 0.05 -0.03 0.02 -0.11 0.02 0.09 0.09 0.02 -0.41 43 1 0.14 0.03 -0.10 -0.12 -0.02 0.07 -0.21 -0.08 0.11 97 98 99 A A A Frequencies -- 1424.3800 1444.4391 1463.2808 Red. masses -- 4.0575 1.3422 3.7512 Frc consts -- 4.8502 1.6499 4.7323 IR Inten -- 118.2218 33.2915 13.0089 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 0.03 0.01 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.01 0.12 0.01 -0.00 0.04 0.01 0.00 -0.01 -0.00 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 0.01 0.01 8 7 0.01 -0.02 -0.03 -0.02 0.06 0.05 0.00 -0.03 -0.02 9 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.04 0.08 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 -0.01 -0.01 12 6 -0.00 0.02 0.00 0.00 -0.04 -0.01 -0.00 0.02 0.01 13 6 0.01 0.03 0.05 -0.02 -0.04 -0.09 0.00 0.01 -0.00 14 6 -0.04 -0.05 -0.04 -0.02 -0.02 -0.01 0.00 0.01 0.00 15 6 0.15 0.15 0.19 0.02 0.01 0.03 -0.00 -0.00 -0.01 16 6 -0.08 -0.11 -0.11 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 17 6 -0.10 -0.06 -0.14 -0.00 -0.01 -0.00 0.01 0.00 0.01 18 6 0.11 0.21 0.16 0.02 0.04 0.03 -0.00 -0.00 -0.00 19 6 -0.05 -0.12 -0.05 -0.02 -0.02 -0.03 -0.00 0.00 -0.01 20 6 -0.07 0.00 -0.11 -0.01 -0.00 -0.01 0.01 -0.00 0.01 21 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.03 22 6 0.00 0.00 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.06 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.03 24 6 0.00 -0.02 0.01 0.00 -0.00 -0.00 0.02 0.09 -0.11 25 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.07 0.06 26 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.05 0.07 0.22 27 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.05 -0.05 -0.20 28 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.09 0.03 29 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.05 0.08 0.19 30 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.05 -0.07 -0.20 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 32 1 -0.00 0.02 0.01 0.00 -0.05 -0.03 -0.00 0.03 0.01 33 1 0.00 -0.00 -0.04 -0.01 -0.01 0.07 0.01 -0.00 -0.03 34 1 0.07 -0.14 0.13 0.03 -0.01 0.06 0.01 0.00 0.02 35 1 -0.12 -0.62 -0.22 -0.00 -0.07 -0.02 0.00 0.02 0.01 36 1 -0.01 -0.00 0.07 0.00 -0.00 0.02 0.02 -0.01 -0.08 37 1 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.06 -0.04 38 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.07 0.20 -0.45 39 1 -0.00 0.02 0.01 -0.00 0.00 -0.00 -0.06 0.36 0.10 40 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.05 0.20 -0.37 41 1 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.07 0.38 0.13 42 1 -0.09 0.11 -0.28 0.42 -0.26 0.44 -0.04 0.00 0.07 43 1 -0.09 -0.27 -0.18 0.15 0.58 0.39 -0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1471.0761 1478.6772 1481.2976 Red. masses -- 2.9919 4.4439 4.3412 Frc consts -- 3.8147 5.7248 5.6123 IR Inten -- 36.9187 260.7570 356.1270 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.03 0.03 -0.02 -0.03 -0.03 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 4 8 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 0.01 -0.06 -0.01 0.00 -0.02 0.03 0.00 -0.01 -0.03 6 7 0.01 0.03 -0.05 0.00 0.00 -0.01 -0.00 -0.00 0.00 7 7 0.02 -0.09 -0.09 0.00 -0.01 -0.01 0.00 -0.00 -0.00 8 7 -0.03 0.22 0.19 -0.01 0.03 0.02 0.00 -0.00 0.00 9 7 -0.00 -0.01 0.01 0.02 0.01 -0.10 0.02 0.01 -0.09 10 7 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 11 6 -0.01 0.08 0.08 -0.00 0.01 0.01 -0.00 0.00 0.00 12 6 0.01 -0.17 -0.07 0.00 -0.02 -0.00 0.00 0.00 -0.00 13 6 0.01 -0.05 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 14 6 0.03 -0.02 -0.01 0.00 -0.03 -0.01 0.00 0.02 0.00 15 6 -0.00 0.00 -0.00 -0.02 0.08 -0.03 0.03 -0.06 0.05 16 6 -0.00 -0.00 -0.01 0.08 -0.02 0.13 -0.10 0.00 -0.17 17 6 0.01 0.01 0.01 -0.08 -0.06 -0.12 0.09 0.10 0.14 18 6 -0.00 -0.01 -0.00 -0.04 0.00 -0.06 0.04 -0.02 0.07 19 6 -0.00 0.00 -0.00 0.11 -0.00 0.17 -0.13 -0.00 -0.20 20 6 0.00 -0.00 0.01 -0.07 -0.02 -0.10 0.09 0.02 0.13 21 6 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.00 0.00 0.01 22 6 -0.00 -0.01 0.02 -0.01 0.00 0.05 -0.00 0.00 0.01 23 6 -0.00 0.01 0.01 0.04 -0.16 -0.11 0.03 -0.13 -0.09 24 6 0.01 0.01 -0.04 -0.07 0.16 0.24 -0.06 0.11 0.21 25 6 -0.00 -0.00 0.01 0.01 -0.04 -0.04 0.01 -0.03 -0.04 26 6 -0.00 0.00 0.02 0.00 0.04 -0.04 0.01 0.03 -0.05 27 6 0.00 0.00 -0.01 0.01 -0.06 -0.02 0.01 -0.05 -0.01 28 6 0.00 -0.01 -0.00 -0.02 -0.01 0.08 -0.01 0.00 0.07 29 6 -0.00 0.00 0.01 -0.01 0.07 -0.01 -0.00 0.05 -0.02 30 6 0.00 0.00 -0.01 0.03 -0.09 -0.08 0.02 -0.07 -0.06 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 32 1 0.01 -0.28 -0.10 0.00 -0.03 -0.01 0.00 -0.01 -0.00 33 1 -0.05 0.00 0.29 -0.00 -0.01 0.02 -0.00 0.00 0.00 34 1 0.01 0.00 0.02 -0.22 -0.03 -0.39 0.27 0.01 0.49 35 1 0.01 0.02 0.01 -0.10 -0.12 -0.12 0.12 0.15 0.14 36 1 -0.01 0.01 0.03 -0.02 0.01 0.09 0.02 0.01 -0.08 37 1 0.01 -0.02 -0.03 -0.08 0.13 0.33 -0.07 0.12 0.27 38 1 0.01 0.02 -0.05 -0.03 0.02 0.13 -0.03 -0.00 0.15 39 1 0.00 0.01 -0.01 -0.07 0.23 0.21 -0.06 0.18 0.18 40 1 0.01 0.01 -0.04 -0.05 0.04 0.22 -0.05 0.02 0.20 41 1 -0.00 0.01 -0.00 -0.07 0.25 0.19 -0.05 0.19 0.15 42 1 0.06 0.08 -0.73 0.13 -0.05 0.01 -0.10 0.05 -0.07 43 1 -0.19 -0.27 -0.06 0.01 0.09 0.07 -0.04 -0.10 -0.06 103 104 105 A A A Frequencies -- 1552.9129 1556.6376 1565.8830 Red. masses -- 4.2201 4.1437 5.1148 Frc consts -- 5.9960 5.9158 7.3892 IR Inten -- 58.6164 101.7311 133.5102 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 -0.00 -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 -0.03 0.00 -0.00 0.02 0.00 -0.01 0.04 -0.00 6 7 0.01 -0.03 -0.09 0.03 -0.05 -0.18 0.01 -0.01 -0.04 7 7 0.01 -0.05 -0.05 0.01 -0.10 -0.08 0.00 -0.02 -0.01 8 7 0.01 0.00 -0.04 0.02 -0.01 -0.12 0.01 -0.01 -0.04 9 7 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.00 -0.03 0.02 10 7 0.01 -0.01 -0.02 -0.00 0.01 0.02 0.01 -0.01 -0.02 11 6 -0.01 0.10 0.09 -0.02 0.20 0.16 -0.00 0.03 0.03 12 6 -0.02 0.02 0.13 -0.04 0.07 0.28 -0.01 0.02 0.06 13 6 0.01 -0.01 0.00 -0.00 -0.01 0.02 -0.01 0.00 0.01 14 6 0.03 0.01 -0.04 -0.01 0.00 0.02 -0.03 -0.01 0.03 15 6 -0.03 -0.07 -0.04 0.01 0.01 0.01 0.05 0.17 0.06 16 6 0.01 0.05 0.01 -0.00 -0.01 -0.00 -0.02 -0.09 -0.02 17 6 0.01 -0.09 0.02 -0.00 0.02 -0.01 -0.01 0.18 -0.04 18 6 0.00 0.07 0.00 0.00 -0.01 0.00 -0.02 -0.14 -0.02 19 6 0.01 -0.02 0.02 -0.01 0.00 -0.01 -0.00 0.05 -0.01 20 6 -0.00 0.06 -0.02 0.00 -0.01 0.01 -0.00 -0.14 0.03 21 6 -0.06 -0.07 0.22 0.02 0.02 -0.07 0.05 0.06 -0.19 22 6 0.05 0.07 -0.21 -0.01 -0.02 0.06 -0.05 -0.05 0.19 23 6 -0.01 0.05 0.03 0.01 -0.03 -0.02 -0.01 0.05 0.03 24 6 0.02 -0.11 -0.04 -0.02 0.05 0.05 0.05 -0.03 -0.19 25 6 -0.03 0.06 0.13 0.02 -0.04 -0.09 -0.05 0.10 0.16 26 6 0.02 0.05 -0.10 -0.01 -0.03 0.06 0.01 0.03 -0.06 27 6 0.02 -0.10 -0.04 -0.01 0.06 0.03 0.02 -0.08 -0.06 28 6 -0.03 0.06 0.11 0.02 -0.03 -0.08 -0.03 0.00 0.14 29 6 0.02 0.03 -0.10 -0.01 -0.03 0.07 0.02 0.06 -0.14 30 6 0.01 -0.08 -0.02 -0.01 0.06 0.02 0.02 -0.11 -0.02 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 0.01 -0.25 -0.09 0.03 -0.49 -0.18 0.00 -0.09 -0.03 33 1 0.02 -0.16 -0.17 0.05 -0.32 -0.36 0.01 -0.06 -0.08 34 1 -0.02 0.05 -0.05 0.01 -0.01 0.01 0.02 -0.11 0.06 35 1 -0.03 -0.04 -0.05 0.01 0.01 0.01 0.05 0.08 0.10 36 1 0.09 -0.02 -0.32 -0.03 0.00 0.09 -0.09 0.02 0.29 37 1 0.02 -0.01 -0.06 -0.01 0.02 0.06 0.04 -0.09 -0.17 38 1 -0.08 -0.03 0.39 0.05 0.02 -0.24 -0.06 -0.02 0.31 39 1 -0.07 0.21 0.23 0.05 -0.14 -0.15 -0.07 0.22 0.19 40 1 -0.06 -0.04 0.32 0.04 0.02 -0.22 -0.07 -0.02 0.36 41 1 -0.07 0.19 0.21 0.05 -0.13 -0.14 -0.08 0.20 0.24 42 1 -0.03 0.00 0.00 0.02 -0.02 0.05 0.05 -0.02 0.03 43 1 -0.05 0.00 0.05 -0.03 0.06 0.11 0.02 0.04 0.03 106 107 108 A A A Frequencies -- 1573.0909 1616.6240 1649.9314 Red. masses -- 8.4918 7.0211 8.4575 Frc consts -- 12.3811 10.8111 13.5651 IR Inten -- 555.8963 0.3950 228.1777 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 0.01 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 0.03 0.00 -0.00 0.00 0.00 -0.02 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 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 0.05 -0.00 -0.00 0.03 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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 0.02 -0.05 -0.08 0.00 -0.00 -0.01 0.02 0.01 -0.02 15 6 0.08 0.35 0.08 0.00 0.01 0.00 -0.12 -0.01 -0.17 16 6 -0.04 -0.17 -0.05 -0.00 -0.00 -0.00 0.23 -0.04 0.36 17 6 -0.01 0.30 -0.05 0.00 0.00 0.00 -0.16 0.13 -0.27 18 6 -0.06 -0.28 -0.08 -0.00 -0.01 -0.01 0.13 0.08 0.19 19 6 0.05 0.09 0.06 0.01 0.00 0.01 -0.22 0.02 -0.34 20 6 -0.02 -0.25 0.02 -0.00 -0.00 -0.00 0.13 -0.17 0.23 21 6 -0.09 -0.08 0.29 -0.02 -0.02 0.05 -0.01 -0.01 0.05 22 6 0.07 0.09 -0.28 0.02 0.01 -0.06 0.01 0.01 -0.03 23 6 -0.00 0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.01 24 6 -0.02 -0.07 0.12 -0.00 -0.09 0.05 -0.00 0.01 0.01 25 6 0.02 -0.06 -0.06 -0.01 0.37 -0.16 0.00 -0.00 -0.01 26 6 0.00 -0.00 -0.01 -0.01 -0.19 0.17 -0.00 -0.00 0.01 27 6 -0.01 0.01 0.03 -0.04 0.27 0.04 0.00 -0.00 -0.00 28 6 0.01 0.04 -0.08 0.02 -0.33 0.09 -0.00 -0.00 0.00 29 6 -0.01 -0.04 0.09 0.01 0.16 -0.14 0.00 0.00 -0.01 30 6 -0.01 0.06 0.01 0.03 -0.24 -0.02 -0.00 0.00 0.00 31 6 -0.00 -0.00 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 0.00 -0.00 0.00 0.00 33 1 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.02 -0.19 0.08 0.00 -0.00 0.00 -0.25 -0.05 -0.42 35 1 0.04 0.19 0.17 -0.00 0.01 0.00 0.02 -0.25 0.06 36 1 0.09 -0.02 -0.33 0.02 -0.00 -0.07 0.01 0.01 -0.10 37 1 -0.02 0.05 0.07 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 0.01 0.00 -0.06 0.09 -0.12 -0.35 0.00 0.00 -0.01 39 1 0.02 -0.10 -0.05 0.09 -0.18 -0.34 -0.00 0.00 -0.00 40 1 0.04 -0.00 -0.18 -0.06 0.11 0.23 -0.00 -0.00 0.01 41 1 0.04 -0.10 -0.13 -0.06 0.07 0.25 0.00 -0.00 -0.00 42 1 0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.05 0.02 -0.01 43 1 -0.04 0.02 0.04 -0.01 -0.00 0.00 0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1671.8853 2320.7547 3093.4706 Red. masses -- 6.0317 12.6674 1.0646 Frc consts -- 9.9335 40.1974 6.0027 IR Inten -- 39.2300 150.4265 14.6931 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 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.02 -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 -0.06 -0.20 0.00 -0.00 -0.01 -0.00 0.00 0.00 26 6 -0.07 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 0.07 -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 -0.19 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 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.01 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 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.06 0.14 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.32 0.13 -0.00 0.01 -0.00 0.00 0.00 -0.00 40 1 -0.05 -0.15 0.33 -0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.07 -0.33 -0.14 -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 0.41 0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.44 -0.55 0.55 112 113 114 A A A Frequencies -- 3167.4848 3195.3968 3199.8964 Red. masses -- 1.0887 1.1025 1.0874 Frc consts -- 6.4353 6.6322 6.5601 IR Inten -- 117.1552 0.1764 9.7219 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 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 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 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 35 1 0.52 -0.46 0.71 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.01 -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 -0.13 0.83 0.12 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.33 0.39 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.07 0.01 41 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.03 42 1 -0.00 -0.00 -0.00 0.24 0.86 0.16 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.21 0.25 -0.26 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3208.6146 3217.6376 3225.0399 Red. masses -- 1.0890 1.0959 1.0954 Frc consts -- 6.6056 6.6852 6.7123 IR Inten -- 4.1355 18.9763 3.8544 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 0.04 0.01 0.00 -0.01 -0.00 27 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 -0.00 -0.00 0.01 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 -0.07 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 0.00 0.00 -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 0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.01 0.00 38 1 0.01 -0.06 -0.01 0.08 -0.50 -0.07 -0.01 0.05 0.01 39 1 0.00 0.03 -0.04 -0.07 -0.54 0.65 0.01 0.05 -0.06 40 1 -0.13 0.85 0.13 0.01 -0.04 -0.01 0.07 -0.47 -0.08 41 1 -0.04 -0.31 0.37 -0.01 -0.06 0.07 -0.07 -0.55 0.66 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 -- 3230.7926 3234.7571 3253.8605 Red. masses -- 1.0875 1.0907 1.0958 Frc consts -- 6.6882 6.7243 6.8354 IR Inten -- 4.4187 6.2427 12.0525 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 -0.14 -0.46 0.87 33 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.10 0.06 34 1 -0.00 -0.02 0.00 0.02 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 -0.06 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 0.00 0.01 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 -- 3263.4681 3269.5839 3815.3038 Red. masses -- 1.0932 1.0986 1.0662 Frc consts -- 6.8597 6.9196 9.1444 IR Inten -- 5.3738 0.3113 38.9587 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 0.19 -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 0.01 -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 -0.02 -0.05 0.10 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 0.86 -0.48 -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 0.81 -0.58 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - 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 -- 5218.16007******************** X -0.18803 -0.58506 0.78889 Y 0.00813 0.80226 0.59692 Z 0.98213 -0.11865 0.14609 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01660 0.00274 0.00260 Rotational constants (GHZ): 0.34586 0.05700 0.05427 Zero-point vibrational energy 795245.4 (Joules/Mol) 190.06821 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.50 28.84 43.22 49.49 61.21 (Kelvin) 70.06 84.84 105.53 127.00 149.88 186.33 199.51 226.90 232.71 256.57 277.77 325.66 363.59 398.02 405.91 419.12 455.98 490.87 509.85 532.32 573.94 582.08 591.24 644.61 647.13 655.87 688.58 693.13 775.04 779.06 796.87 810.45 821.93 827.38 836.65 859.59 907.25 936.29 950.57 953.56 954.12 992.54 995.55 1049.12 1067.58 1104.79 1116.14 1135.39 1163.39 1194.57 1198.54 1207.68 1211.36 1220.27 1241.41 1268.57 1270.42 1301.34 1339.24 1347.08 1385.44 1386.63 1421.32 1433.39 1470.77 1487.38 1491.52 1493.41 1567.20 1640.00 1662.98 1677.28 1707.02 1729.63 1731.80 1758.64 1779.68 1788.42 1798.36 1810.49 1836.82 1877.24 1885.22 1906.62 1920.58 1935.79 1961.87 1970.80 1988.73 2012.71 2027.93 2049.37 2078.23 2105.33 2116.55 2127.49 2131.26 2234.30 2239.65 2252.96 2263.33 2325.96 2373.88 2405.47 3339.05 4450.81 4557.30 4597.46 4603.94 4616.48 4629.46 4640.11 4648.39 4654.09 4681.58 4695.40 4704.20 5489.37 Zero-point correction= 0.302893 (Hartree/Particle) Thermal correction to Energy= 0.327987 Thermal correction to Enthalpy= 0.328932 Thermal correction to Gibbs Free Energy= 0.244364 Sum of electronic and zero-point Energies= -1754.301795 Sum of electronic and thermal Energies= -1754.276700 Sum of electronic and thermal Enthalpies= -1754.275756 Sum of electronic and thermal Free Energies= -1754.360323 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.815 96.218 177.987 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.950 Vibrational 204.038 90.257 97.034 Vibration 1 0.593 1.986 7.036 Vibration 2 0.593 1.986 6.630 Vibration 3 0.594 1.984 5.827 Vibration 4 0.594 1.983 5.558 Vibration 5 0.595 1.980 5.137 Vibration 6 0.595 1.978 4.870 Vibration 7 0.596 1.974 4.492 Vibration 8 0.599 1.967 4.061 Vibration 9 0.601 1.957 3.698 Vibration 10 0.605 1.946 3.375 Vibration 11 0.612 1.924 2.953 Vibration 12 0.614 1.915 2.822 Vibration 13 0.621 1.894 2.577 Vibration 14 0.622 1.889 2.529 Vibration 15 0.629 1.869 2.346 Vibration 16 0.635 1.849 2.198 Vibration 17 0.650 1.801 1.908 Vibration 18 0.664 1.758 1.712 Vibration 19 0.678 1.717 1.554 Vibration 20 0.681 1.707 1.521 Vibration 21 0.687 1.690 1.466 Vibration 22 0.704 1.641 1.326 Vibration 23 0.721 1.593 1.207 Vibration 24 0.730 1.566 1.147 Vibration 25 0.742 1.534 1.080 Vibration 26 0.765 1.472 0.967 Vibration 27 0.770 1.460 0.946 Vibration 28 0.775 1.446 0.923 Vibration 29 0.807 1.365 0.802 Vibration 30 0.809 1.361 0.796 Vibration 31 0.814 1.348 0.778 Vibration 32 0.835 1.298 0.714 Vibration 33 0.838 1.291 0.705 Vibration 34 0.894 1.165 0.568 Vibration 35 0.897 1.158 0.562 Vibration 36 0.909 1.131 0.536 Vibration 37 0.919 1.111 0.517 Vibration 38 0.927 1.093 0.502 Vibration 39 0.931 1.085 0.495 Vibration 40 0.938 1.071 0.483 Vibration 41 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.398417-112 -112.399662 -258.809787 Total V=0 0.834277D+27 26.921310 61.988608 Vib (Bot) 0.442151-128 -128.354429 -295.546996 Vib (Bot) 1 0.126822D+02 1.103194 2.540197 Vib (Bot) 2 0.103342D+02 1.014278 2.335460 Vib (Bot) 3 0.689305D+01 0.838411 1.930513 Vib (Bot) 4 0.601798D+01 0.779451 1.794752 Vib (Bot) 5 0.486200D+01 0.686815 1.581450 Vib (Bot) 6 0.424568D+01 0.627947 1.445901 Vib (Bot) 7 0.350255D+01 0.544385 1.253492 Vib (Bot) 8 0.281056D+01 0.448793 1.033385 Vib (Bot) 9 0.232990D+01 0.367337 0.845825 Vib (Bot) 10 0.196849D+01 0.294132 0.677265 Vib (Bot) 11 0.157435D+01 0.197100 0.453840 Vib (Bot) 12 0.146687D+01 0.166392 0.383131 Vib (Bot) 13 0.128282D+01 0.108166 0.249062 Vib (Bot) 14 0.124928D+01 0.096659 0.222566 Vib (Bot) 15 0.112694D+01 0.051903 0.119510 Vib (Bot) 16 0.103550D+01 0.015149 0.034883 Vib (Bot) 17 0.871551D+00 -0.059707 -0.137481 Vib (Bot) 18 0.771322D+00 -0.112764 -0.259650 Vib (Bot) 19 0.696228D+00 -0.157249 -0.362078 Vib (Bot) 20 0.680728D+00 -0.167026 -0.384592 Vib (Bot) 21 0.656002D+00 -0.183095 -0.421591 Vib (Bot) 22 0.594234D+00 -0.226043 -0.520482 Vib (Bot) 23 0.543854D+00 -0.264518 -0.609074 Vib (Bot) 24 0.519166D+00 -0.284693 -0.655531 Vib (Bot) 25 0.492083D+00 -0.307961 -0.709107 Vib (Bot) 26 0.447162D+00 -0.349535 -0.804835 Vib (Bot) 27 0.439085D+00 -0.357451 -0.823062 Vib (Bot) 28 0.430238D+00 -0.366291 -0.843417 Vib (Bot) 29 0.383376D+00 -0.416375 -0.958740 Vib (Bot) 30 0.381341D+00 -0.418686 -0.964061 Vib (Bot) 31 0.374400D+00 -0.426664 -0.982430 Vib (Bot) 32 0.349879D+00 -0.456082 -1.050169 Vib (Bot) 33 0.346643D+00 -0.460118 -1.059461 Vib (Bot) 34 0.294481D+00 -0.530943 -1.222540 Vib (Bot) 35 0.292191D+00 -0.534332 -1.230346 Vib (Bot) 36 0.282295D+00 -0.549296 -1.264802 Vib (Bot) 37 0.275035D+00 -0.560612 -1.290857 Vib (Bot) 38 0.269068D+00 -0.570137 -1.312790 Vib (Bot) 39 0.266296D+00 -0.574635 -1.323146 Vib (Bot) 40 0.261656D+00 -0.582269 -1.340723 Vib (Bot) 41 0.250587D+00 -0.601042 -1.383950 Vib (V=0) 0.925856D+11 10.966543 25.251399 Vib (V=0) 1 0.131920D+02 1.120312 2.579613 Vib (V=0) 2 0.108463D+02 1.035282 2.383824 Vib (V=0) 3 0.741116D+01 0.869886 2.002987 Vib (V=0) 4 0.653872D+01 0.815493 1.877741 Vib (V=0) 5 0.538764D+01 0.731399 1.684108 Vib (V=0) 6 0.477502D+01 0.678975 1.563397 Vib (V=0) 7 0.403806D+01 0.606173 1.395764 Vib (V=0) 8 0.335469D+01 0.525653 1.210360 Vib (V=0) 9 0.288295D+01 0.459837 1.058813 Vib (V=0) 10 0.253099D+01 0.403291 0.928612 Vib (V=0) 11 0.215184D+01 0.332809 0.766322 Vib (V=0) 12 0.204974D+01 0.311700 0.717715 Vib (V=0) 13 0.187682D+01 0.273422 0.629578 Vib (V=0) 14 0.184562D+01 0.266143 0.612816 Vib (V=0) 15 0.173288D+01 0.238770 0.549787 Vib (V=0) 16 0.164989D+01 0.217456 0.500711 Vib (V=0) 17 0.150479D+01 0.177476 0.408653 Vib (V=0) 18 0.141920D+01 0.152045 0.350097 Vib (V=0) 19 0.135717D+01 0.132633 0.305399 Vib (V=0) 20 0.134462D+01 0.128601 0.296115 Vib (V=0) 21 0.132483D+01 0.122159 0.281282 Vib (V=0) 22 0.127660D+01 0.106056 0.244204 Vib (V=0) 23 0.123877D+01 0.092990 0.214117 Vib (V=0) 24 0.122079D+01 0.086640 0.199496 Vib (V=0) 25 0.120153D+01 0.079735 0.183597 Vib (V=0) 26 0.117079D+01 0.068477 0.157675 Vib (V=0) 27 0.116543D+01 0.066486 0.153089 Vib (V=0) 28 0.115962D+01 0.064317 0.148096 Vib (V=0) 29 0.113006D+01 0.053102 0.122272 Vib (V=0) 30 0.112883D+01 0.052627 0.121177 Vib (V=0) 31 0.112464D+01 0.051014 0.117463 Vib (V=0) 32 0.111026D+01 0.045424 0.104593 Vib (V=0) 33 0.110841D+01 0.044700 0.102925 Vib (V=0) 34 0.108028D+01 0.033534 0.077216 Vib (V=0) 35 0.107912D+01 0.033068 0.076143 Vib (V=0) 36 0.107419D+01 0.031080 0.071564 Vib (V=0) 37 0.107065D+01 0.029648 0.068268 Vib (V=0) 38 0.106780D+01 0.028490 0.065601 Vib (V=0) 39 0.106649D+01 0.027958 0.064375 Vib (V=0) 40 0.106433D+01 0.027075 0.062342 Vib (V=0) 41 0.105928D+01 0.025011 0.057589 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.265317D+08 7.423765 17.093850 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001018 0.000000385 0.000000948 2 9 0.000001726 -0.000003511 -0.000000549 3 9 -0.000000932 -0.000000337 -0.000000705 4 8 0.000001436 -0.000000463 0.000000755 5 1 0.000001583 -0.000001028 0.000000530 6 7 0.000002131 -0.000000370 0.000001319 7 7 0.000000955 0.000000043 0.000000479 8 7 0.000001022 0.000000168 0.000000751 9 7 -0.000000628 0.000000423 -0.000000073 10 7 -0.000003416 0.000002209 -0.000001191 11 6 0.000001519 -0.000000461 0.000000844 12 6 0.000002255 -0.000000075 0.000001268 13 6 0.000000570 0.000000530 0.000000612 14 6 0.000000554 -0.000000309 0.000000311 15 6 0.000000572 -0.000001316 -0.000000138 16 6 0.000001153 -0.000002008 -0.000000162 17 6 0.000001049 -0.000002732 -0.000000564 18 6 0.000000186 -0.000002873 -0.000001209 19 6 -0.000000397 -0.000001536 -0.000001160 20 6 -0.000000226 -0.000001301 -0.000000733 21 6 -0.000000054 -0.000000062 0.000000015 22 6 0.000000104 0.000000183 0.000000180 23 6 0.000000577 0.000000790 0.000000604 24 6 -0.000000352 0.000000818 0.000000070 25 6 -0.000000994 0.000001080 -0.000000153 26 6 -0.000000770 0.000001426 0.000000136 27 6 -0.000001392 0.000001721 -0.000000111 28 6 -0.000002252 0.000001668 -0.000000685 29 6 -0.000002496 0.000001338 -0.000000975 30 6 -0.000001866 0.000001025 -0.000000718 31 6 -0.000002918 0.000001991 -0.000000909 32 1 0.000001478 -0.000000654 0.000000646 33 1 0.000002438 0.000000142 0.000001629 34 1 0.000001814 -0.000002014 0.000000263 35 1 0.000000168 -0.000003330 -0.000001492 36 1 -0.000000713 -0.000000001 -0.000000469 37 1 0.000000892 0.000001019 0.000000946 38 1 -0.000000112 0.000001508 0.000000625 39 1 -0.000001210 0.000001987 0.000000136 40 1 -0.000003170 0.000001307 -0.000001423 41 1 -0.000002052 0.000000786 -0.000000929 42 1 -0.000000047 0.000000768 0.000000301 43 1 0.000000797 0.000001063 0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001281 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000264 RMS 0.000000047 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 --- 0.00125 0.00376 0.00467 0.00594 0.00719 Eigenvalues --- 0.00856 0.01208 0.01312 0.01379 0.01445 Eigenvalues --- 0.01522 0.01682 0.01717 0.01814 0.01845 Eigenvalues --- 0.01933 0.01948 0.02228 0.02243 0.02293 Eigenvalues --- 0.02372 0.02446 0.02572 0.02642 0.02663 Eigenvalues --- 0.02693 0.02841 0.02910 0.03150 0.03372 Eigenvalues --- 0.03648 0.04131 0.04313 0.04477 0.05220 Eigenvalues --- 0.05707 0.05736 0.06252 0.06423 0.07086 Eigenvalues --- 0.07707 0.07729 0.08047 0.09479 0.10395 Eigenvalues --- 0.10630 0.10772 0.11068 0.11148 0.11486 Eigenvalues --- 0.11614 0.11742 0.11777 0.12582 0.12738 Eigenvalues --- 0.13226 0.14909 0.15379 0.15575 0.16535 Eigenvalues --- 0.17274 0.17702 0.17780 0.18074 0.19226 Eigenvalues --- 0.19373 0.19663 0.20123 0.20810 0.21582 Eigenvalues --- 0.22416 0.22979 0.23233 0.23617 0.25975 Eigenvalues --- 0.26229 0.28084 0.28556 0.29162 0.29670 Eigenvalues --- 0.30604 0.32495 0.32685 0.34329 0.34432 Eigenvalues --- 0.35001 0.35285 0.35490 0.36133 0.36306 Eigenvalues --- 0.36326 0.36523 0.36687 0.37015 0.37152 Eigenvalues --- 0.37261 0.37500 0.37509 0.37666 0.38418 Eigenvalues --- 0.39038 0.39813 0.40036 0.41600 0.41712 Eigenvalues --- 0.43124 0.43382 0.44468 0.46199 0.46490 Eigenvalues --- 0.46690 0.47026 0.47860 0.49442 0.50697 Eigenvalues --- 0.51162 0.51849 0.52428 0.52570 0.53678 Eigenvalues --- 0.57195 0.61048 1.20727 Angle between quadratic step and forces= 58.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000139 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 3.38326 -0.00000 0.00000 -0.00000 -0.00000 3.38326 R2 3.20590 -0.00000 0.00000 -0.00000 -0.00000 3.20590 R3 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R4 2.58080 0.00000 0.00000 0.00000 0.00000 2.58080 R5 1.82661 0.00000 0.00000 0.00000 0.00000 1.82661 R6 2.68155 0.00000 0.00000 0.00000 0.00000 2.68155 R7 2.57168 0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.49519 -0.00000 0.00000 -0.00000 -0.00000 2.49519 R9 2.57326 0.00000 0.00000 0.00000 0.00000 2.57326 R10 2.50333 -0.00000 0.00000 0.00000 0.00000 2.50333 R11 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R12 2.72411 0.00000 0.00000 0.00000 0.00000 2.72411 R13 2.53632 -0.00000 0.00000 0.00000 0.00000 2.53632 R14 2.54283 -0.00000 0.00000 -0.00000 -0.00000 2.54283 R15 2.20824 -0.00000 0.00000 -0.00000 -0.00000 2.20824 R16 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.92820 0.00000 0.00000 0.00000 0.00000 2.92820 R19 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R20 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R21 2.95313 -0.00000 0.00000 -0.00000 -0.00000 2.95313 R22 2.78882 -0.00000 0.00000 -0.00000 -0.00000 2.78882 R23 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R24 2.63560 0.00000 0.00000 0.00000 0.00000 2.63560 R25 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.64138 0.00000 0.00000 0.00000 0.00000 2.64138 R28 2.59562 0.00000 0.00000 0.00000 0.00000 2.59562 R29 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R30 2.58195 0.00000 0.00000 0.00000 0.00000 2.58195 R31 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R32 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R33 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R34 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R35 2.76989 -0.00000 0.00000 -0.00000 -0.00000 2.76989 R36 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R39 2.05149 -0.00000 0.00000 -0.00000 -0.00000 2.05149 R40 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R41 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R42 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R43 2.69311 0.00000 0.00000 0.00000 0.00000 2.69311 R44 2.61571 -0.00000 0.00000 -0.00000 -0.00000 2.61571 R45 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R46 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 A1 1.54809 -0.00000 0.00000 -0.00000 -0.00000 1.54809 A2 1.88784 0.00000 0.00000 0.00000 0.00000 1.88784 A3 1.78214 0.00000 0.00000 0.00000 0.00000 1.78214 A4 1.77373 -0.00000 0.00000 -0.00000 -0.00000 1.77373 A5 1.91525 0.00000 0.00000 0.00000 0.00000 1.91525 A6 2.10094 -0.00000 0.00000 0.00000 0.00000 2.10094 A7 2.25806 -0.00000 0.00000 -0.00000 -0.00000 2.25806 A8 1.95551 -0.00000 0.00000 -0.00000 -0.00000 1.95551 A9 2.02341 0.00000 0.00000 0.00000 0.00000 2.02341 A10 2.14607 -0.00000 0.00000 0.00000 0.00000 2.14607 A11 2.11367 -0.00000 0.00000 -0.00000 -0.00000 2.11367 A12 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A13 2.21750 0.00000 0.00000 0.00000 0.00000 2.21750 A14 2.13560 0.00000 0.00000 -0.00000 -0.00000 2.13560 A15 1.94782 0.00000 0.00000 0.00000 0.00000 1.94782 A16 1.88032 -0.00000 0.00000 0.00000 0.00000 1.88032 A17 1.91362 -0.00000 0.00000 -0.00000 -0.00000 1.91362 A18 1.92517 -0.00000 0.00000 0.00000 0.00000 1.92517 A19 1.88393 -0.00000 0.00000 -0.00000 -0.00000 1.88393 A20 1.91303 0.00000 0.00000 0.00000 0.00000 1.91303 A21 1.81950 0.00000 0.00000 0.00000 0.00000 1.81950 A22 1.93831 -0.00000 0.00000 -0.00000 -0.00000 1.93831 A23 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A24 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A25 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A26 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A27 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A28 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A29 2.07197 0.00000 0.00000 -0.00000 -0.00000 2.07197 A30 2.08288 0.00000 0.00000 -0.00000 -0.00000 2.08288 A31 2.12302 -0.00000 0.00000 0.00000 0.00000 2.12302 A32 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 A33 2.06998 -0.00000 0.00000 -0.00000 -0.00000 2.06998 A34 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A35 2.12478 0.00000 0.00000 0.00000 0.00000 2.12478 A36 2.04671 0.00000 0.00000 0.00000 0.00000 2.04672 A37 2.07904 -0.00000 0.00000 -0.00000 -0.00000 2.07904 A38 2.15635 -0.00000 0.00000 -0.00000 -0.00000 2.15635 A39 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A40 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A41 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A42 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A43 2.23417 -0.00000 0.00000 -0.00000 -0.00000 2.23417 A44 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 A45 2.00487 0.00000 0.00000 0.00000 0.00000 2.00487 A46 1.96518 0.00000 0.00000 0.00000 0.00000 1.96518 A47 2.18486 -0.00000 0.00000 -0.00000 -0.00000 2.18486 A48 2.13180 -0.00000 0.00000 -0.00000 -0.00000 2.13180 A49 1.95041 0.00000 0.00000 0.00000 0.00000 1.95041 A50 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A51 2.23310 -0.00000 0.00000 -0.00000 -0.00000 2.23310 A52 2.00542 0.00000 0.00000 -0.00000 -0.00000 2.00542 A53 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A54 2.18366 -0.00000 0.00000 -0.00000 -0.00000 2.18366 A55 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A58 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A59 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A60 2.07336 0.00000 0.00000 -0.00000 -0.00000 2.07336 A61 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A62 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A63 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A64 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A65 2.09479 0.00000 0.00000 -0.00000 -0.00000 2.09479 A66 2.09811 0.00000 0.00000 -0.00000 -0.00000 2.09811 A67 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A68 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A69 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A70 2.10761 -0.00000 0.00000 -0.00000 -0.00000 2.10761 A71 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 A72 2.10254 -0.00000 0.00000 -0.00000 -0.00000 2.10254 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 -0.01361 -0.00000 0.00000 -0.00000 -0.00000 -0.01361 D2 3.07302 -0.00000 0.00000 -0.00000 -0.00000 3.07302 D3 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D4 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 D5 -2.98204 -0.00000 0.00000 0.00000 0.00000 -2.98204 D6 -0.94130 0.00000 0.00000 0.00000 0.00000 -0.94130 D7 1.19912 0.00000 0.00000 0.00000 0.00000 1.19912 D8 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D9 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D10 -0.01336 0.00000 0.00000 0.00000 0.00000 -0.01336 D11 3.13161 -0.00000 0.00000 0.00000 0.00000 3.13161 D12 -0.01452 0.00000 0.00000 0.00000 0.00000 -0.01451 D13 -3.02584 0.00000 0.00000 0.00000 0.00000 -3.02584 D14 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D15 -3.12546 -0.00000 0.00000 -0.00000 -0.00000 -3.12546 D16 0.01857 -0.00000 0.00000 -0.00000 -0.00000 0.01857 D17 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D18 3.01467 -0.00000 0.00000 -0.00000 -0.00000 3.01466 D19 -0.13012 0.00000 0.00000 0.00000 0.00000 -0.13012 D20 1.71474 0.00000 0.00000 0.00000 0.00000 1.71474 D21 -0.40112 -0.00000 0.00000 0.00000 0.00000 -0.40112 D22 -2.48199 0.00000 0.00000 0.00000 0.00000 -2.48199 D23 -1.26800 -0.00000 0.00000 -0.00000 -0.00000 -1.26800 D24 2.89933 -0.00000 0.00000 -0.00000 -0.00000 2.89933 D25 0.81845 -0.00000 0.00000 -0.00000 -0.00000 0.81845 D26 0.01902 0.00000 0.00000 0.00000 0.00000 0.01902 D27 -3.06952 0.00000 0.00000 0.00000 0.00000 -3.06952 D28 -0.01582 -0.00000 0.00000 -0.00000 -0.00000 -0.01583 D29 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D30 1.18944 -0.00000 0.00000 0.00000 0.00000 1.18944 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87923 D32 -2.98209 -0.00000 0.00000 0.00000 0.00000 -2.98209 D33 -3.00416 0.00000 0.00000 0.00000 0.00000 -3.00416 D34 1.21035 0.00000 0.00000 0.00000 0.00000 1.21035 D35 -0.89251 0.00000 0.00000 0.00000 0.00000 -0.89251 D36 -0.91448 0.00000 0.00000 0.00000 0.00000 -0.91448 D37 -2.98316 0.00000 0.00000 0.00000 0.00000 -2.98316 D38 1.19717 0.00000 0.00000 0.00000 0.00000 1.19717 D39 -0.09203 -0.00000 0.00000 0.00000 0.00000 -0.09203 D40 -3.10638 -0.00000 0.00000 -0.00000 -0.00000 -3.10638 D41 1.90021 0.00000 0.00000 0.00000 0.00000 1.90021 D42 -1.11414 0.00000 0.00000 -0.00000 -0.00000 -1.11414 D43 -2.25974 0.00000 0.00000 0.00000 0.00000 -2.25974 D44 1.00910 -0.00000 0.00000 -0.00000 -0.00000 1.00910 D45 0.21347 0.00000 0.00000 0.00000 0.00000 0.21347 D46 -2.94832 0.00000 0.00000 -0.00000 -0.00000 -2.94832 D47 -1.81600 -0.00000 0.00000 0.00000 0.00000 -1.81600 D48 1.30539 -0.00000 0.00000 0.00000 0.00000 1.30539 D49 2.37070 -0.00000 0.00000 0.00000 0.00000 2.37070 D50 -0.79109 -0.00000 0.00000 -0.00000 -0.00000 -0.79109 D51 -3.03489 -0.00000 0.00000 -0.00000 -0.00000 -3.03489 D52 0.03829 -0.00000 0.00000 -0.00000 -0.00000 0.03829 D53 -0.01752 0.00000 0.00000 0.00000 0.00000 -0.01752 D54 3.05566 0.00000 0.00000 0.00000 0.00000 3.05566 D55 -0.00901 -0.00000 0.00000 -0.00000 -0.00000 -0.00901 D56 3.06742 0.00000 0.00000 0.00000 0.00000 3.06742 D57 -3.02470 -0.00000 0.00000 -0.00000 -0.00000 -3.02470 D58 0.05173 0.00000 0.00000 -0.00000 -0.00000 0.05173 D59 -3.13605 -0.00000 0.00000 -0.00000 -0.00000 -3.13605 D60 -0.04167 -0.00000 0.00000 -0.00000 -0.00000 -0.04167 D61 0.07207 -0.00000 0.00000 -0.00000 -0.00000 0.07207 D62 -3.11673 -0.00000 0.00000 -0.00000 -0.00000 -3.11673 D63 -3.12399 0.00000 0.00000 0.00000 0.00000 -3.12399 D64 0.06577 0.00000 0.00000 -0.00000 -0.00000 0.06577 D65 0.06528 -0.00000 0.00000 -0.00000 -0.00000 0.06528 D66 -3.02815 -0.00000 0.00000 -0.00000 -0.00000 -3.02815 D67 -0.03049 0.00000 0.00000 0.00000 0.00000 -0.03049 D68 3.06061 0.00000 0.00000 0.00000 0.00000 3.06061 D69 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.02756 -0.00000 0.00000 -0.00000 -0.00000 -0.02756 D71 0.03833 -0.00000 0.00000 -0.00000 -0.00000 0.03833 D72 3.11999 -0.00000 0.00000 -0.00000 -0.00000 3.11999 D73 -3.08345 -0.00000 0.00000 -0.00000 -0.00000 -3.08345 D74 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D75 0.00518 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D76 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D77 -3.12626 -0.00000 0.00000 -0.00000 -0.00000 -3.12626 D78 0.00820 0.00000 0.00000 0.00000 0.00000 0.00820 D79 -3.10487 0.00000 0.00000 -0.00000 -0.00000 -3.10487 D80 0.03489 0.00000 0.00000 -0.00000 -0.00000 0.03489 D81 0.04420 -0.00000 0.00000 -0.00000 -0.00000 0.04420 D82 -3.09923 -0.00000 0.00000 -0.00000 -0.00000 -3.09923 D83 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D84 0.00385 0.00000 0.00000 -0.00000 -0.00000 0.00385 D85 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D86 -3.13591 -0.00000 0.00000 -0.00000 -0.00000 -3.13591 D87 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D88 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D89 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D90 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D93 3.13685 -0.00000 0.00000 0.00000 0.00000 3.13685 D94 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D95 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D96 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D99 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D102 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D105 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D106 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.138042D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7903 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6965 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3464 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3657 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9666 -DE/DX = 0.0 ! ! R6 R(4,14) 1.419 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3609 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3204 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3617 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3247 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3521 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4415 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3422 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3456 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1686 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0811 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5495 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0887 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0936 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5627 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4758 -DE/DX = 0.0 ! ! R23 R(15,16) 1.396 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3947 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3887 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3978 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3735 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0881 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3663 -DE/DX = 0.0 ! ! R31 R(21,22) 1.382 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3984 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0815 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4658 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4026 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4031 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3845 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0856 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4033 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0846 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4036 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4251 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3842 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0848 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.6993 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.1654 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1092 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6272 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7356 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.3752 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3773 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0423 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.9329 -DE/DX = 0.0 ! ! A10 A(6,11,32) 122.9606 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1041 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5855 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0532 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.361 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.6016 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7346 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.6426 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.3043 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.941 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6083 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2497 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.0572 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0778 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7326 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.253 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.3505 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7892 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.1023 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.7152 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3403 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.6402 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9058 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.601 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6031 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.741 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.2681 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.1203 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.5497 -DE/DX = 0.0 ! ! A39 A(18,19,20) 122.3496 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.4022 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.0362 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.4539 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.0083 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.1122 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.8704 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.5965 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.1835 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.1429 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.75 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3006 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9469 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.9021 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.9824 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.1142 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5862 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5033 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9105 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8149 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.3899 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7947 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8482 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4583 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.6934 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.7649 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0225 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.2126 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.9045 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.651 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4445 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7569 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.7762 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.4669 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9276 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0025 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.7798 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.071 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.2652 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7339 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8584 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.9327 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 68.7043 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2345 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6699 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7653 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.428 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.8317 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.3677 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3709 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0759 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.064 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.1187 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.7276 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.4551 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.2474 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.9822 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -142.2077 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6512 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.1192 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.8937 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.0897 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.8706 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9067 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4794 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.15 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.3765 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -170.8612 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1257 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.3479 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.1368 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.396 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.9224 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5929 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.2732 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.9825 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 108.8738 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.8355 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4733 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8174 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 12.2311 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -168.9261 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0493 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.7935 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.8309 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.3263 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -173.8865 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.1937 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0036 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.0765 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5164 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.75 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.3023 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.9641 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.6824 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.3873 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.1296 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.5754 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.9914 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.7682 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.7401 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.5003 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7472 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.36 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.5878 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.5792 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.1962 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.7621 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6684 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1026 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2967 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.8879 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1216 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4696 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.8957 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 1.9992 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 2.5325 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -177.5727 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9832 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2208 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0877 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6747 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9792 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0198 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0815 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9175 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0377 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9458 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7284 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1797 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0197 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9571 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8891 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0483 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0258 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9687 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.963 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0314 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0255 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9735 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9801 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0209 -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 0.273878D+01 0.696128D+01 0.232203D+02 x -0.966140D-01 -0.245568D+00 -0.819127D+00 y -0.249394D+01 -0.633898D+01 -0.211445D+02 z 0.112774D+01 0.286644D+01 0.956140D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.505387D+03 0.748906D+02 0.833270D+02 aniso 0.733767D+03 0.108733D+03 0.120982D+03 xx 0.185650D+03 0.275105D+02 0.306096D+02 yx -0.385114D+02 -0.570680D+01 -0.634967D+01 yy 0.387275D+03 0.573883D+02 0.638531D+02 zx -0.265122D+02 -0.392871D+01 -0.437128D+01 zy -0.152770D+03 -0.226382D+02 -0.251884D+02 zz 0.943235D+03 0.139773D+03 0.155519D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.44604244 17.46882472 -3.30028893 9 -0.16724747 7.60325418 -11.82555575 9 5.25097501 16.11294113 -13.93587853 8 4.94968676 13.21995816 -6.44986915 1 3.16139177 13.13822974 -6.08679317 7 9.13580390 7.40930845 -9.69869241 7 8.84964833 10.72670569 -12.42336184 7 8.69150140 11.52748162 -9.98299172 7 3.62429816 21.08106028 -6.57903453 7 0.77198424 34.75734132 -3.17829522 6 9.12178952 8.25593029 -12.12697433 6 8.84029262 9.52283140 -8.40576953 6 8.10765881 14.12844087 -9.42181402 6 5.27016209 14.48479500 -8.79255322 6 3.66062500 13.21037729 -10.91534654 6 2.33739377 10.98697120 -10.40052263 6 1.11076065 9.73851693 -12.35589937 6 1.08559510 10.69710847 -14.81706551 6 2.45237449 12.85761257 -15.26582428 6 3.74163625 14.08963075 -13.39863793 6 4.60368398 17.18757494 -8.62431150 6 4.17676510 18.60784691 -6.47465150 6 3.83286287 20.43867440 -2.26019759 6 3.44969941 22.11841171 -4.26400033 6 2.87883313 24.81546900 -3.99518103 6 2.76319647 25.97973523 -1.61683648 6 2.22200033 28.53015537 -1.39797078 6 1.78351573 29.97802807 -3.57606161 6 1.89721736 28.83074243 -5.96485423 6 2.43960360 26.27946809 -6.16173201 6 1.22756439 32.60417481 -3.35902718 1 9.33517274 7.01691868 -13.73737391 1 8.72893609 9.71826578 -6.37659202 1 2.33935931 10.14360785 -8.53540783 1 -0.06505994 9.76357571 -16.24285830 1 4.45395235 18.22435686 -10.38649562 1 3.76043483 20.83512340 -0.25656901 1 3.10524135 24.89224910 0.08874000 1 2.13695386 29.41966493 0.44662227 1 1.55862883 29.95347224 -7.64627842 1 2.53256754 25.37556888 -7.99879117 1 8.62142717 15.25471120 -11.06514798 1 9.20557544 14.74926230 -7.78482292 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.273878D+01 0.696128D+01 0.232203D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.273878D+01 0.696128D+01 0.232203D+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 0.505387D+03 0.748906D+02 0.833270D+02 aniso 0.733767D+03 0.108733D+03 0.120982D+03 xx 0.186825D+03 0.276846D+02 0.308032D+02 yx -0.166131D+02 -0.246181D+01 -0.273914D+01 yy 0.735186D+03 0.108943D+03 0.121216D+03 zx 0.456533D+02 0.676513D+01 0.752722D+01 zy 0.309882D+03 0.459198D+02 0.510927D+02 zz 0.594150D+03 0.880440D+02 0.979621D+02 ---------------------------------------------------------------------- 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,2.2019418427,5.351363516 4,7.7815980936\F,0.0407787742,7.3606984079,1.0838976408\F,2.8423831845 ,10.1705824448,4.825781848\O,2.5781778129,5.9351884229,5.057302503\H,1 .6268933782,5.7639180782,5.0636507979\N,4.9220343357,6.1814573377,1.62 75453359\N,4.7816596447,8.2222473806,2.6270612856\N,4.6428483516,7.223 068042,3.5417335831\N,1.7851887615,7.7299783725,8.7924577487\N,0.04898 49228,9.1120247856,16.0704401819\C,4.9497606465,7.5366188092,1.5061274 155\C,4.7162105433,6.0235123115,2.922201703\C,4.2923714261,7.527641005 1,4.9064429773\C,2.77611895,7.3363987906,5.1623062271\C,1.9801113099,8 .1004041749,4.0556008522\C,1.2976656013,7.3827435004,3.0716827266\C,0. 7006655559,8.0671346806,2.0211160744\C,0.7217617987,9.4627266605,1.946 2795837\C,1.4267560009,10.1342924755,2.9150954621\C,2.0587126746,9.488 0545824,3.9396945801\C,2.388060851,7.8535455082,6.4889173123\C,2.10511 4589,7.132963628,7.6337445375\C,1.8225723701,5.5060676246,9.4278722907 \C,1.637170384,6.8430527747,9.7935114203\C,1.2978546689,7.3093331551,1 1.1410654722\C,1.1783001938,6.4189039174,12.2181716911\C,0.8573695203, 6.8768778381,13.4847345018\C,0.6487639683,8.2478824362,13.6996348256\C ,0.7672859465,9.1470775659,12.628398329\C,1.0884456664,8.6783074374,11 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STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 3 hours 9 minutes 46.3 seconds. Elapsed time: 0 days 0 hours 47 minutes 29.3 seconds. File lengths (MBytes): RWF= 1416 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 24 07:01:35 2023.