Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_water.com Output=isavuconazole_2113413_M06L_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-38709.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= 38711. 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 25-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=water) ---------------------------------------------------------------------- 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=1,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 8 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.866D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00990 SCF Done: E(RM06L) = -1754.61685996 A.U. after 24 cycles NFock= 24 Conv=0.74D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60232 -24.53275 -24.53237 -19.02583 -14.28581 Alpha occ. eigenvalues -- -14.22130 -14.21622 -14.20131 -14.19042 -10.17372 Alpha occ. eigenvalues -- -10.15598 -10.15381 -10.14734 -10.13605 -10.13240 Alpha occ. eigenvalues -- -10.12877 -10.12795 -10.11982 -10.11714 -10.11466 Alpha occ. eigenvalues -- -10.11277 -10.10641 -10.10049 -10.09737 -10.09671 Alpha occ. eigenvalues -- -10.09286 -10.08803 -10.07974 -10.07686 -10.05851 Alpha occ. eigenvalues -- -7.95514 -5.86656 -5.86242 -5.85886 -1.20738 Alpha occ. eigenvalues -- -1.20259 -1.05077 -1.03858 -0.95532 -0.88238 Alpha occ. eigenvalues -- -0.87717 -0.84994 -0.83928 -0.81756 -0.79771 Alpha 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0.496768 30 C 0.503727 -0.060858 -0.043617 -0.044099 0.496768 4.978237 31 C 0.000622 0.004674 -0.039667 0.270034 -0.039737 0.004170 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000010 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.003268 0.001505 0.000077 -0.000000 0.000001 -0.000168 38 H -0.034664 0.371331 -0.025544 0.002328 0.000541 0.003664 39 H 0.001397 -0.023740 0.375791 -0.035916 0.003166 0.000505 40 H 0.001548 0.000429 0.003278 -0.036666 0.376225 -0.024014 41 H -0.036303 0.003602 0.000457 0.002419 -0.029842 0.375704 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000028 -0.000001 -0.000000 0.004023 2 F 0.000000 -0.000000 0.000000 -0.000964 -0.000093 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.013836 4 O 0.000000 0.000000 0.002831 0.009055 -0.000000 0.002622 5 H 0.000000 0.000000 -0.000099 -0.001651 0.000000 0.000024 6 N 0.000000 -0.039660 -0.027747 0.000065 0.000000 -0.000000 7 N 0.000000 -0.046337 0.002756 -0.000051 -0.000002 -0.000005 8 N 0.000000 0.005020 -0.039924 0.000093 -0.000000 -0.000009 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000772 10 N 0.879877 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404282 0.005874 -0.000028 0.000001 -0.000000 12 C 0.000000 0.006168 0.390070 0.000658 -0.000000 -0.000005 13 C 0.000000 -0.000125 0.002048 -0.000650 0.000001 -0.000519 14 C 0.000000 0.000001 -0.000145 -0.007207 0.000012 -0.025061 15 C -0.000000 -0.000006 0.000079 -0.039469 0.000611 -0.006790 16 C 0.000000 -0.000001 0.000024 0.364108 0.003824 -0.000191 17 C 0.000000 0.000005 -0.000001 -0.019752 -0.041519 0.000001 18 C 0.000000 0.000011 0.000000 0.004881 0.366905 -0.000010 19 C -0.000000 0.000003 0.000000 0.000170 -0.026649 0.000142 20 C 0.000000 0.000001 -0.000004 0.002547 0.001757 -0.000046 21 C -0.000000 -0.000000 0.000027 0.000415 0.000001 0.358739 22 C -0.000000 -0.000000 -0.000000 -0.000011 -0.000000 -0.030492 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000047 24 C -0.000007 0.000000 0.000000 -0.000000 0.000000 0.000346 25 C 0.000622 -0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004674 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039667 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.270034 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039737 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004170 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.648119 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.497580 -0.000095 0.000000 0.000000 0.000000 33 H -0.000000 -0.000095 0.461304 0.000043 0.000000 -0.000001 34 H -0.000000 0.000000 0.000043 0.523858 -0.000138 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000138 0.527129 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000023 0.000000 0.477920 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000167 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003416 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003619 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000144 -0.000000 -0.000000 0.000000 -0.000000 0.000066 42 H 0.000000 -0.000019 -0.000099 -0.000004 -0.000000 -0.000003 43 H 0.000000 0.000005 0.000522 -0.000011 -0.000000 0.000102 37 38 39 40 41 42 1 S -0.027254 0.000010 -0.000000 -0.000000 0.000067 -0.000005 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.008866 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002717 5 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000187 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000180 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003145 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.031597 9 N 0.003449 -0.000009 0.000001 -0.000004 0.013963 0.000002 10 N 0.000000 -0.000000 0.000715 0.000692 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000112 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003524 13 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.383981 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.032029 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005404 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000083 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 18 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000007 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000066 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000565 21 C -0.000073 0.000000 0.000000 -0.000000 -0.000020 -0.001370 22 C 0.002723 -0.000001 -0.000000 0.000000 -0.000276 0.000257 23 C 0.362729 0.003618 0.000003 0.000002 0.000497 0.000000 24 C -0.008971 -0.007978 -0.000142 -0.000128 -0.009047 0.000000 25 C -0.003268 -0.034664 0.001397 0.001548 -0.036303 0.000000 26 C 0.001505 0.371331 -0.023740 0.000429 0.003602 0.000000 27 C 0.000077 -0.025544 0.375791 0.003278 0.000457 -0.000000 28 C -0.000000 0.002328 -0.035916 -0.036666 0.002419 0.000000 29 C 0.000001 0.000541 0.003166 0.376225 -0.029842 -0.000000 30 C -0.000168 0.003664 0.000505 -0.024014 0.375704 0.000000 31 C 0.000000 -0.000167 -0.003416 -0.003619 -0.000144 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000099 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 0.000066 -0.000003 37 H 0.436168 0.000622 0.000001 0.000000 -0.000005 0.000000 38 H 0.000622 0.523732 -0.003628 0.000016 -0.000141 0.000000 39 H 0.000001 -0.003628 0.494259 -0.000135 0.000016 0.000000 40 H 0.000000 0.000016 -0.000135 0.496611 -0.003451 0.000000 41 H -0.000005 -0.000141 0.000016 -0.003451 0.503691 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.493624 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017945 43 1 S 0.000663 2 F -0.000000 3 F 0.000123 4 O -0.001595 5 H -0.000181 6 N 0.000070 7 N 0.002549 8 N -0.035635 9 N -0.000019 10 N 0.000000 11 C -0.000255 12 C -0.001332 13 C 0.390576 14 C -0.039082 15 C 0.005298 16 C 0.000026 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000027 21 C -0.002780 22 C 0.001087 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000522 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 -0.017945 43 H 0.505102 Mulliken charges: 1 1 S 0.385050 2 F -0.329597 3 F -0.337019 4 O -0.601486 5 H 0.365268 6 N -0.523985 7 N -0.302121 8 N -0.273319 9 N -0.516567 10 N -0.528595 11 C 0.188812 12 C 0.264696 13 C -0.083940 14 C 0.234241 15 C -0.017963 16 C -0.246511 17 C 0.411427 18 C -0.245664 19 C -0.185347 20 C 0.362986 21 C -0.126206 22 C 0.079588 23 C -0.381216 24 C 0.320900 25 C 0.065084 26 C -0.159839 27 C -0.137693 28 C 0.063377 29 C -0.132224 30 C -0.146490 31 C 0.279262 32 H 0.173165 33 H 0.202510 34 H 0.164084 35 H 0.168171 36 H 0.204528 37 H 0.232465 38 H 0.166268 39 H 0.191125 40 H 0.189215 41 H 0.178748 42 H 0.192122 43 H 0.192690 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.385050 2 F -0.329597 3 F -0.337019 4 O -0.236218 6 N -0.523985 7 N -0.302121 8 N -0.273319 9 N -0.516567 10 N -0.528595 11 C 0.361977 12 C 0.467206 13 C 0.300872 14 C 0.234241 15 C -0.017963 16 C -0.082427 17 C 0.411427 18 C -0.077494 19 C -0.185347 20 C 0.362986 21 C 0.078322 22 C 0.079588 23 C -0.148751 24 C 0.320900 25 C 0.065084 26 C 0.006429 27 C 0.053432 28 C 0.063377 29 C 0.056992 30 C 0.032258 31 C 0.279262 Electronic spatial extent (au): = 102104.8603 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1026 Y= -8.5325 Z= 4.8069 Tot= 9.7939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8725 YY= -302.0823 ZZ= -205.4286 XY= -11.0439 XZ= 35.5850 YZ= -44.7892 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.9219 YY= -72.2878 ZZ= 24.3659 XY= -11.0439 XZ= 35.5850 YZ= -44.7892 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1146.8862 YYY= -5473.5107 ZZZ= -5507.0047 XYY= -552.6813 XXY= -1399.1759 XXZ= -1151.2373 XZZ= 37.6168 YZZ= -2478.3122 YYZ= -2080.9819 XYZ= 170.4096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7363.2862 YYYY= -78762.6345 ZZZZ= -116691.1550 XXXY= -8411.4962 XXXZ= -5553.2733 YYYX= -10458.1862 YYYZ= -38011.4795 ZZZX= -1363.1756 ZZZY= -54468.2800 XXYY= -12376.6873 XXZZ= -12447.8737 YYZZ= -37067.6578 XXYZ= -9004.4556 YYXZ= -1218.0445 ZZXY= -308.3864 N-N= 2.810349274074D+03 E-N=-9.728341631813D+03 KE= 1.743350361689D+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 -0.001443510 0.001895408 0.004229170 2 9 -0.001519437 -0.002813221 -0.003023738 3 9 0.002386602 0.002674291 0.002555667 4 8 -0.003631787 0.002182191 -0.000100456 5 1 0.003879618 -0.000694500 -0.000127649 6 7 0.000192920 0.001482107 -0.002439719 7 7 0.000423755 -0.002152507 -0.000369828 8 7 -0.000708595 -0.001693009 -0.002022858 9 7 -0.000296504 0.000765616 0.001401021 10 7 -0.000256793 0.000405470 0.000962447 11 6 0.000846515 0.002442077 -0.004412404 12 6 -0.001035259 -0.001171212 0.006543268 13 6 0.001653972 0.000689600 0.004497577 14 6 -0.001591618 -0.004840617 -0.001046846 15 6 0.001902338 0.000667350 0.002360172 16 6 0.000742944 -0.002334716 -0.001405734 17 6 0.000904775 0.003479151 0.003245358 18 6 -0.001747861 -0.004823692 -0.000987706 19 6 0.002775921 0.012036256 0.002148989 20 6 -0.005592070 -0.008169237 -0.006152530 21 6 0.000356780 0.001534396 0.001663073 22 6 0.000420601 -0.003289995 -0.001263461 23 6 0.001521462 -0.003982202 -0.004146748 24 6 -0.000317064 0.003936800 -0.000593584 25 6 -0.000259420 0.000303337 0.000665220 26 6 0.000512042 -0.003160899 -0.000501564 27 6 -0.000340127 -0.001638092 0.002441054 28 6 0.000268819 -0.000595422 -0.000905935 29 6 -0.000465288 0.003516702 0.000229852 30 6 0.000095546 0.001076213 -0.000986513 31 6 0.000492175 -0.000631541 -0.001913691 32 1 -0.000072900 -0.000484393 0.000975117 33 1 0.000237619 0.001840197 -0.000311834 34 1 -0.000481910 0.001366510 0.000985710 35 1 0.000702716 -0.000530548 0.000407461 36 1 0.000289823 -0.001047825 -0.000163073 37 1 0.000276548 0.001036694 -0.001202281 38 1 -0.000388472 0.002010551 0.000634913 39 1 0.000287865 0.000690108 -0.001727291 40 1 0.000335698 -0.001534544 -0.000701478 41 1 -0.000347912 -0.000456945 0.001753625 42 1 -0.000189730 -0.001545047 0.000164023 43 1 -0.000820796 0.001559138 -0.001356796 ------------------------------------------------------------------- Cartesian Forces: Max 0.012036256 RMS 0.002406943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007123768 RMS 0.001262158 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01091 0.01165 0.01220 Eigenvalues --- 0.01395 0.01395 0.01446 0.01567 0.01717 Eigenvalues --- 0.01753 0.01753 0.01799 0.01829 0.01927 Eigenvalues --- 0.02010 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02152 0.02168 0.02169 0.02172 0.02173 Eigenvalues --- 0.02194 0.02204 0.02209 0.02213 0.02261 Eigenvalues --- 0.02283 0.02312 0.02315 0.02418 0.02453 Eigenvalues --- 0.02472 0.02512 0.04382 0.05509 0.05676 Eigenvalues --- 0.07106 0.07398 0.09344 0.12751 0.15949 Eigenvalues --- 0.15982 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17054 0.17568 0.22000 0.22000 0.22042 Eigenvalues --- 0.22964 0.23128 0.23309 0.23479 0.23649 Eigenvalues --- 0.23909 0.24000 0.24700 0.24784 0.24960 Eigenvalues --- 0.24964 0.24970 0.24973 0.24992 0.24999 Eigenvalues --- 0.25000 0.25000 0.26447 0.26595 0.27750 Eigenvalues --- 0.34099 0.34708 0.34810 0.34907 0.35010 Eigenvalues --- 0.35101 0.35132 0.35149 0.35187 0.35213 Eigenvalues --- 0.35357 0.35541 0.35609 0.35646 0.36261 Eigenvalues --- 0.39613 0.41429 0.41657 0.42096 0.42254 Eigenvalues --- 0.42624 0.44111 0.44218 0.45110 0.45141 Eigenvalues --- 0.46121 0.46160 0.46670 0.46851 0.48296 Eigenvalues --- 0.48539 0.49884 0.50257 0.51262 0.52777 Eigenvalues --- 0.53148 0.53150 0.53658 0.55246 0.56432 Eigenvalues --- 0.57698 0.61393 1.22432 RFO step: Lambda=-1.30857891D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03584208 RMS(Int)= 0.00032176 Iteration 2 RMS(Cart)= 0.00060291 RMS(Int)= 0.00001511 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38953 -0.00184 0.00000 -0.00698 -0.00698 3.38255 R2 3.21401 -0.00482 0.00000 -0.01357 -0.01358 3.20043 R3 2.53881 0.00433 0.00000 0.00765 0.00765 2.54646 R4 2.57162 0.00437 0.00000 0.00825 0.00825 2.57987 R5 1.83514 -0.00372 0.00000 -0.00697 -0.00697 1.82816 R6 2.68801 -0.00149 0.00000 -0.00352 -0.00352 2.68449 R7 2.57122 0.00025 0.00000 0.00090 0.00090 2.57213 R8 2.49092 0.00452 0.00000 0.00741 0.00740 2.49833 R9 2.57491 0.00116 0.00000 0.00178 0.00178 2.57669 R10 2.50203 0.00041 0.00000 0.00075 0.00075 2.50278 R11 2.55822 -0.00288 0.00000 -0.00560 -0.00560 2.55263 R12 2.72082 0.00186 0.00000 0.00467 0.00467 2.72549 R13 2.53329 0.00089 0.00000 0.00164 0.00164 2.53493 R14 2.54507 -0.00169 0.00000 -0.00292 -0.00291 2.54215 R15 2.20801 0.00107 0.00000 0.00088 0.00088 2.20889 R16 2.04697 -0.00109 0.00000 -0.00304 -0.00304 2.04393 R17 2.04639 -0.00177 0.00000 -0.00496 -0.00496 2.04143 R18 2.92688 0.00039 0.00000 0.00140 0.00140 2.92828 R19 2.06152 -0.00148 0.00000 -0.00425 -0.00425 2.05727 R20 2.07163 -0.00220 0.00000 -0.00643 -0.00643 2.06520 R21 2.95316 0.00064 0.00000 0.00239 0.00239 2.95556 R22 2.78811 -0.00003 0.00000 -0.00009 -0.00009 2.78802 R23 2.63833 -0.00077 0.00000 -0.00195 -0.00197 2.63636 R24 2.63674 0.00074 0.00000 0.00163 0.00163 2.63837 R25 2.62482 -0.00026 0.00000 -0.00085 -0.00087 2.62395 R26 2.05098 -0.00137 0.00000 -0.00385 -0.00385 2.04713 R27 2.64303 0.00052 0.00000 0.00110 0.00110 2.64413 R28 2.58854 0.00476 0.00000 0.00959 0.00961 2.59815 R29 2.05984 -0.00090 0.00000 -0.00259 -0.00259 2.05725 R30 2.57893 0.00182 0.00000 0.00378 0.00379 2.58272 R31 2.61369 -0.00154 0.00000 -0.00316 -0.00316 2.61053 R32 2.05330 -0.00108 0.00000 -0.00304 -0.00304 2.05026 R33 2.63832 0.00299 0.00000 0.00644 0.00644 2.64476 R34 2.04806 -0.00156 0.00000 -0.00437 -0.00437 2.04369 R35 2.76975 -0.00004 0.00000 -0.00012 -0.00012 2.76963 R36 2.65009 0.00050 0.00000 0.00111 0.00111 2.65120 R37 2.65117 0.00089 0.00000 0.00195 0.00194 2.65311 R38 2.61643 -0.00055 0.00000 -0.00112 -0.00112 2.61531 R39 2.05659 -0.00211 0.00000 -0.00600 -0.00600 2.05059 R40 2.65179 0.00058 0.00000 0.00130 0.00130 2.65309 R41 2.05433 -0.00179 0.00000 -0.00506 -0.00506 2.04927 R42 2.65217 0.00053 0.00000 0.00118 0.00118 2.65336 R43 2.69363 -0.00100 0.00000 -0.00239 -0.00239 2.69123 R44 2.61608 -0.00093 0.00000 -0.00193 -0.00193 2.61414 R45 2.05461 -0.00166 0.00000 -0.00470 -0.00470 2.04991 R46 2.05373 -0.00167 0.00000 -0.00474 -0.00474 2.04899 A1 1.54605 0.00012 0.00000 -0.00025 -0.00028 1.54578 A2 1.87845 0.00241 0.00000 0.01495 0.01495 1.89340 A3 1.78035 0.00105 0.00000 0.00628 0.00628 1.78663 A4 1.77152 0.00229 0.00000 0.00830 0.00831 1.77983 A5 1.91379 -0.00024 0.00000 -0.00164 -0.00166 1.91213 A6 2.09627 0.00190 0.00000 0.00869 0.00868 2.10494 A7 2.26261 -0.00164 0.00000 -0.00555 -0.00557 2.25704 A8 1.95764 -0.00155 0.00000 -0.00565 -0.00566 1.95198 A9 2.02695 -0.00254 0.00000 -0.01035 -0.01034 2.01661 A10 2.14359 0.00130 0.00000 0.00538 0.00538 2.14897 A11 2.11260 0.00124 0.00000 0.00496 0.00496 2.11756 A12 1.93195 -0.00056 0.00000 -0.00252 -0.00252 1.92943 A13 2.21437 0.00090 0.00000 0.00513 0.00513 2.21950 A14 2.13686 -0.00035 0.00000 -0.00262 -0.00262 2.13424 A15 1.95107 -0.00093 0.00000 -0.00377 -0.00378 1.94730 A16 1.87751 0.00055 0.00000 0.00585 0.00585 1.88336 A17 1.91409 0.00004 0.00000 -0.00288 -0.00289 1.91120 A18 1.92528 0.00039 0.00000 0.00425 0.00425 1.92953 A19 1.88291 0.00030 0.00000 -0.00049 -0.00050 1.88241 A20 1.91303 -0.00036 0.00000 -0.00307 -0.00307 1.90996 A21 1.81719 -0.00023 0.00000 -0.00118 -0.00116 1.81603 A22 1.93543 0.00009 0.00000 0.00562 0.00561 1.94105 A23 1.95086 0.00086 0.00000 0.00761 0.00760 1.95845 A24 1.89793 0.00063 0.00000 0.00095 0.00092 1.89885 A25 1.94987 -0.00117 0.00000 -0.01122 -0.01122 1.93865 A26 1.91063 -0.00018 0.00000 -0.00184 -0.00189 1.90874 A27 2.09077 -0.00080 0.00000 -0.00255 -0.00255 2.08822 A28 2.10990 0.00166 0.00000 0.00727 0.00726 2.11716 A29 2.07533 -0.00085 0.00000 -0.00396 -0.00396 2.07136 A30 2.08697 -0.00068 0.00000 -0.00445 -0.00452 2.08245 A31 2.12180 -0.00023 0.00000 -0.00073 -0.00078 2.12101 A32 2.07158 0.00094 0.00000 0.00655 0.00650 2.07808 A33 2.07308 -0.00129 0.00000 -0.00444 -0.00447 2.06861 A34 2.08829 0.00020 0.00000 0.00149 0.00146 2.08975 A35 2.12067 0.00110 0.00000 0.00364 0.00360 2.12427 A36 2.03930 0.00248 0.00000 0.01161 0.01161 2.05091 A37 2.08332 -0.00135 0.00000 -0.00625 -0.00629 2.07703 A38 2.15922 -0.00111 0.00000 -0.00474 -0.00478 2.15444 A39 2.15486 -0.00712 0.00000 -0.02710 -0.02704 2.12782 A40 2.07313 -0.00181 0.00000 -0.00738 -0.00739 2.06574 A41 2.12134 -0.00326 0.00000 -0.01313 -0.01315 2.10819 A42 2.08675 0.00508 0.00000 0.02056 0.02059 2.10735 A43 2.23435 0.00008 0.00000 0.00036 0.00035 2.23471 A44 2.04667 -0.00015 0.00000 -0.00091 -0.00092 2.04575 A45 2.00205 0.00007 0.00000 0.00046 0.00046 2.00251 A46 1.96447 0.00116 0.00000 0.00457 0.00456 1.96902 A47 2.18343 0.00015 0.00000 0.00049 0.00049 2.18392 A48 2.13406 -0.00131 0.00000 -0.00535 -0.00535 2.12871 A49 1.95067 0.00052 0.00000 0.00203 0.00201 1.95267 A50 2.10044 -0.00067 0.00000 -0.00360 -0.00360 2.09684 A51 2.23205 0.00015 0.00000 0.00153 0.00154 2.23359 A52 2.00580 -0.00025 0.00000 -0.00081 -0.00082 2.00498 A53 2.09083 0.00104 0.00000 0.00406 0.00406 2.09489 A54 2.18653 -0.00079 0.00000 -0.00321 -0.00321 2.18332 A55 2.12509 -0.00131 0.00000 -0.00530 -0.00530 2.11979 A56 2.08500 0.00046 0.00000 0.00174 0.00174 2.08674 A57 2.07309 0.00086 0.00000 0.00356 0.00356 2.07665 A58 2.11007 -0.00057 0.00000 -0.00232 -0.00232 2.10775 A59 2.09953 0.00067 0.00000 0.00352 0.00352 2.10305 A60 2.07359 -0.00010 0.00000 -0.00120 -0.00120 2.07238 A61 2.09340 -0.00065 0.00000 -0.00264 -0.00264 2.09076 A62 2.10315 -0.00028 0.00000 -0.00244 -0.00244 2.10072 A63 2.08663 0.00093 0.00000 0.00508 0.00508 2.09171 A64 2.08653 0.00149 0.00000 0.00616 0.00616 2.09269 A65 2.09630 -0.00055 0.00000 -0.00229 -0.00229 2.09401 A66 2.10036 -0.00094 0.00000 -0.00387 -0.00387 2.09649 A67 2.09547 -0.00107 0.00000 -0.00465 -0.00465 2.09083 A68 2.08555 0.00101 0.00000 0.00528 0.00528 2.09083 A69 2.10216 0.00006 0.00000 -0.00064 -0.00064 2.10152 A70 2.10781 -0.00006 0.00000 -0.00011 -0.00011 2.10770 A71 2.07015 0.00083 0.00000 0.00500 0.00500 2.07516 A72 2.10522 -0.00077 0.00000 -0.00489 -0.00489 2.10033 A73 3.13989 0.00010 0.00000 0.00530 0.00530 3.14519 A74 3.14150 0.00001 0.00000 0.00059 0.00059 3.14209 D1 -0.01264 -0.00016 0.00000 -0.01049 -0.01050 -0.02314 D2 3.07643 -0.00031 0.00000 -0.01677 -0.01680 3.05963 D3 0.00398 0.00015 0.00000 0.01045 0.01043 0.01441 D4 3.13707 0.00011 0.00000 0.00571 0.00571 -3.14041 D5 -2.98737 -0.00061 0.00000 -0.00610 -0.00610 -2.99347 D6 -0.94907 0.00005 0.00000 -0.00298 -0.00300 -0.95207 D7 1.18823 0.00049 0.00000 0.00406 0.00408 1.19231 D8 0.00477 -0.00013 0.00000 -0.00386 -0.00384 0.00093 D9 3.13619 -0.00010 0.00000 -0.00394 -0.00394 3.13225 D10 -0.01520 0.00011 0.00000 0.00462 0.00463 -0.01057 D11 3.12956 0.00022 0.00000 0.00728 0.00728 3.13685 D12 -0.01632 -0.00001 0.00000 0.00155 0.00156 -0.01476 D13 -3.01711 0.00001 0.00000 -0.00780 -0.00785 -3.02495 D14 0.00720 0.00007 0.00000 0.00143 0.00142 0.00862 D15 -3.12442 0.00004 0.00000 0.00151 0.00151 -3.12291 D16 0.02103 -0.00010 0.00000 -0.00427 -0.00426 0.01678 D17 -3.12357 -0.00020 0.00000 -0.00677 -0.00675 -3.13031 D18 3.00431 0.00026 0.00000 0.00780 0.00777 3.01208 D19 -0.14028 0.00017 0.00000 0.00530 0.00528 -0.13501 D20 1.70015 0.00038 0.00000 0.01946 0.01946 1.71960 D21 -0.41598 0.00010 0.00000 0.01264 0.01264 -0.40334 D22 -2.49548 0.00019 0.00000 0.01453 0.01454 -2.48094 D23 -1.26897 0.00018 0.00000 0.00726 0.00725 -1.26172 D24 2.89809 -0.00010 0.00000 0.00045 0.00044 2.89853 D25 0.81859 -0.00001 0.00000 0.00233 0.00233 0.82093 D26 0.01800 0.00011 0.00000 0.00746 0.00744 0.02544 D27 -3.07276 0.00021 0.00000 0.01334 0.01332 -3.05944 D28 -0.01531 0.00001 0.00000 0.00072 0.00072 -0.01459 D29 3.13377 -0.00006 0.00000 -0.00455 -0.00456 3.12920 D30 1.19647 -0.00027 0.00000 -0.01821 -0.01822 1.17825 D31 -0.86776 -0.00055 0.00000 -0.02454 -0.02454 -0.89229 D32 -2.97847 -0.00001 0.00000 -0.01575 -0.01575 -2.99422 D33 -2.99848 0.00007 0.00000 -0.01046 -0.01046 -3.00894 D34 1.22048 -0.00020 0.00000 -0.01678 -0.01678 1.20370 D35 -0.89023 0.00034 0.00000 -0.00800 -0.00799 -0.89822 D36 -0.90935 0.00005 0.00000 -0.01202 -0.01203 -0.92138 D37 -2.97358 -0.00023 0.00000 -0.01834 -0.01834 -2.99192 D38 1.19889 0.00031 0.00000 -0.00956 -0.00955 1.18934 D39 -0.10129 0.00050 0.00000 0.05304 0.05304 -0.04825 D40 -3.11299 0.00043 0.00000 0.04650 0.04649 -3.06650 D41 1.88673 0.00062 0.00000 0.05521 0.05522 1.94195 D42 -1.12497 0.00056 0.00000 0.04867 0.04867 -1.07630 D43 -2.26180 -0.00053 0.00000 0.04084 0.04085 -2.22095 D44 1.00969 -0.00059 0.00000 0.03430 0.03429 1.04398 D45 0.22583 -0.00041 0.00000 -0.01073 -0.01075 0.21509 D46 -2.93210 -0.00053 0.00000 -0.01806 -0.01807 -2.95017 D47 -1.80263 0.00008 0.00000 -0.00693 -0.00691 -1.80953 D48 1.32263 -0.00004 0.00000 -0.01426 -0.01423 1.30839 D49 2.37725 0.00016 0.00000 0.00035 0.00034 2.37759 D50 -0.78068 0.00004 0.00000 -0.00698 -0.00698 -0.78767 D51 -3.03128 -0.00024 0.00000 -0.00930 -0.00930 -3.04058 D52 0.02824 0.00025 0.00000 0.01060 0.01058 0.03882 D53 -0.01701 0.00000 0.00000 -0.00206 -0.00208 -0.01910 D54 3.04251 0.00049 0.00000 0.01784 0.01780 3.06030 D55 -0.00890 0.00006 0.00000 0.00381 0.00380 -0.00510 D56 3.06647 0.00006 0.00000 0.00419 0.00417 3.07064 D57 -3.02173 -0.00001 0.00000 -0.00277 -0.00278 -3.02451 D58 0.05365 -0.00000 0.00000 -0.00238 -0.00241 0.05123 D59 -3.13461 -0.00023 0.00000 -0.00993 -0.00989 3.13869 D60 -0.04456 0.00016 0.00000 0.00559 0.00560 -0.03895 D61 0.08669 -0.00065 0.00000 -0.02894 -0.02895 0.05774 D62 -3.10644 -0.00026 0.00000 -0.01341 -0.01346 -3.11990 D63 -3.12644 0.00033 0.00000 0.01241 0.01243 -3.11401 D64 0.06886 0.00000 0.00000 0.00032 0.00033 0.06919 D65 0.06713 -0.00002 0.00000 -0.00308 -0.00307 0.06406 D66 -3.02076 -0.00035 0.00000 -0.01517 -0.01517 -3.03593 D67 -0.02965 -0.00005 0.00000 -0.00192 -0.00191 -0.03156 D68 3.05567 0.00029 0.00000 0.01074 0.01076 3.06643 D69 3.04315 0.00017 0.00000 0.00540 0.00537 3.04852 D70 -0.03034 0.00009 0.00000 0.00473 0.00473 -0.02562 D71 0.04143 -0.00016 0.00000 -0.00627 -0.00627 0.03516 D72 3.12565 -0.00025 0.00000 -0.01282 -0.01282 3.11283 D73 -3.08417 -0.00004 0.00000 0.00092 0.00091 -3.08326 D74 0.00004 -0.00013 0.00000 -0.00564 -0.00563 -0.00559 D75 0.00539 -0.00011 0.00000 -0.00886 -0.00885 -0.00347 D76 3.13902 -0.00002 0.00000 -0.00322 -0.00323 3.13579 D77 -3.12691 -0.00006 0.00000 -0.00365 -0.00364 -3.13055 D78 0.00673 0.00003 0.00000 0.00199 0.00198 0.00871 D79 -3.11724 0.00007 0.00000 0.00463 0.00463 -3.11261 D80 0.02362 0.00004 0.00000 0.00265 0.00265 0.02627 D81 0.03267 -0.00002 0.00000 -0.00124 -0.00124 0.03142 D82 -3.10966 -0.00005 0.00000 -0.00322 -0.00322 -3.11288 D83 -3.14087 -0.00004 0.00000 -0.00217 -0.00217 3.14014 D84 0.00376 -0.00003 0.00000 -0.00167 -0.00166 0.00210 D85 0.00145 -0.00001 0.00000 -0.00020 -0.00020 0.00125 D86 -3.13711 0.00001 0.00000 0.00030 0.00030 -3.13680 D87 3.14098 0.00005 0.00000 0.00227 0.00227 -3.13993 D88 -0.00063 0.00004 0.00000 0.00179 0.00179 0.00116 D89 -0.00132 0.00001 0.00000 0.00034 0.00034 -0.00098 D90 3.14025 -0.00000 0.00000 -0.00014 -0.00014 3.14011 D91 -0.00057 -0.00000 0.00000 -0.00019 -0.00019 -0.00076 D92 -3.14101 0.00001 0.00000 0.00031 0.00031 -3.14071 D93 3.13803 -0.00001 0.00000 -0.00068 -0.00068 3.13735 D94 -0.00241 -0.00000 0.00000 -0.00018 -0.00018 -0.00260 D95 -0.00046 0.00001 0.00000 0.00044 0.00044 -0.00001 D96 -3.14126 0.00002 0.00000 0.00080 0.00080 -3.14046 D97 3.14000 -0.00000 0.00000 -0.00005 -0.00005 3.13995 D98 -0.00080 0.00001 0.00000 0.00030 0.00030 -0.00050 D99 0.00058 -0.00001 0.00000 -0.00031 -0.00031 0.00028 D100 -3.14100 0.00000 0.00000 0.00016 0.00016 -3.14084 D101 3.14138 -0.00001 0.00000 -0.00066 -0.00066 3.14072 D102 -0.00020 -0.00000 0.00000 -0.00019 -0.00019 -0.00039 D103 0.00031 -0.00000 0.00000 -0.00009 -0.00009 0.00023 D104 -3.14126 0.00001 0.00000 0.00040 0.00040 -3.14086 D105 -3.14128 -0.00001 0.00000 -0.00056 -0.00056 3.14134 D106 0.00033 -0.00000 0.00000 -0.00007 -0.00007 0.00026 Item Value Threshold Converged? Maximum Force 0.007124 0.000002 NO RMS Force 0.001262 0.000001 NO Maximum Displacement 0.159293 0.000006 NO RMS Displacement 0.036058 0.000004 NO Predicted change in Energy=-6.706095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192759 5.354854 7.772767 2 9 0 -0.013833 7.356439 1.112762 3 9 0 2.890638 10.175165 4.766762 4 8 0 2.579331 5.940515 5.048876 5 1 0 1.629724 5.755829 5.055370 6 7 0 4.948926 6.170265 1.656448 7 7 0 4.800297 8.216111 2.633027 8 7 0 4.650568 7.226774 3.559310 9 7 0 1.763824 7.733952 8.783474 10 7 0 0.068461 9.098650 16.071928 11 6 0 4.981368 7.523975 1.518470 12 6 0 4.730605 6.022863 2.951995 13 6 0 4.283739 7.542374 4.917975 14 6 0 2.765850 7.344481 5.158914 15 6 0 1.975209 8.109288 4.047118 16 6 0 1.264603 7.389291 3.086413 17 6 0 0.665712 8.068019 2.033470 18 6 0 0.716537 9.462745 1.933700 19 6 0 1.450075 10.140675 2.878491 20 6 0 2.080524 9.494136 3.904374 21 6 0 2.367534 7.857894 6.483462 22 6 0 2.085590 7.135637 7.626795 23 6 0 1.830382 5.510641 9.419789 24 6 0 1.629711 6.846550 9.785587 25 6 0 1.294667 7.309438 11.135231 26 6 0 1.181382 6.413941 12.209254 27 6 0 0.865950 6.866904 13.478380 28 6 0 0.657050 8.237771 13.697851 29 6 0 0.768891 9.142631 12.630048 30 6 0 1.084365 8.678294 11.365726 31 6 0 0.333632 8.708388 15.002494 32 1 0 5.152194 8.017675 0.571403 33 1 0 4.628961 5.094678 3.495270 34 1 0 1.216293 6.307341 3.110469 35 1 0 0.149319 9.956686 1.146650 36 1 0 2.301755 8.934675 6.598944 37 1 0 1.766279 4.632073 10.047166 38 1 0 1.343202 5.351419 12.059739 39 1 0 0.780848 6.169034 14.304042 40 1 0 0.607816 10.201545 12.801711 41 1 0 1.173634 9.369313 10.534955 42 1 0 4.569918 8.574902 5.110762 43 1 0 4.820711 6.882166 5.603628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.295962 0.000000 3 F 5.723504 5.452787 0.000000 4 O 2.812831 4.921619 4.255439 0.000000 5 H 2.803932 4.561512 4.604751 0.967422 0.000000 6 N 6.758011 5.131430 5.472644 4.144434 4.768809 7 N 6.434514 5.121141 3.469512 3.993413 4.687565 8 N 5.224761 5.268685 3.639823 2.857147 3.677958 9 N 2.620233 7.883045 4.833550 4.222403 4.222524 10 N 9.349050 15.060502 11.701724 11.738227 11.617941 11 C 7.183151 5.014449 4.685228 4.554217 5.183582 12 C 5.488783 5.260313 4.890856 3.005274 3.756455 13 C 4.160202 5.743112 2.982479 2.342668 3.202251 14 C 3.334558 4.908984 2.860442 1.420569 1.955842 15 C 4.638394 3.624019 2.371444 2.464155 2.583545 16 C 5.192525 2.351760 3.637122 2.771051 2.584241 17 C 6.529370 1.347528 4.106245 4.157028 3.925229 18 C 7.290315 2.375691 3.641497 5.057709 4.931527 19 C 6.885463 3.607325 2.375285 4.860774 4.898770 20 C 5.666632 4.092576 1.365211 3.766552 3.937379 21 C 2.821004 5.896337 2.930945 2.404005 2.646222 22 C 1.789966 6.847551 4.250485 2.884053 2.953626 23 C 1.693596 8.707170 6.673275 4.455401 4.375904 24 C 2.567805 8.841895 6.152903 4.915191 4.854340 25 C 3.991633 10.107634 7.163582 6.369303 6.284160 26 C 4.671934 11.200401 8.512288 7.310910 7.198068 27 C 6.049854 12.406538 9.536049 8.651613 8.530236 28 C 6.765814 12.633737 9.407803 9.152995 9.044258 29 C 6.322012 11.681225 8.209702 8.426471 8.341895 30 C 5.018281 10.395990 7.003540 7.045066 6.975587 31 C 8.183611 13.959697 10.651756 10.572549 10.456707 32 H 8.228519 5.236233 5.231677 5.566146 6.134306 33 H 4.929478 5.687481 5.518134 2.707419 3.444772 34 H 4.857751 2.569951 4.528444 2.397886 2.063428 35 H 8.322135 2.605580 4.546183 6.104257 5.925951 36 H 3.768933 6.160436 2.289648 3.383009 3.597125 37 H 2.424291 9.508656 7.737746 5.230294 5.118544 38 H 4.370341 11.211509 8.879785 7.143336 7.021881 39 H 6.731563 13.268433 10.557462 9.431058 9.296734 40 H 7.161895 12.046269 8.352986 9.063647 8.989688 41 H 4.978371 9.707701 6.072030 6.620400 6.579599 42 H 4.806855 6.203179 2.345028 3.302462 4.073693 43 H 3.734164 6.615559 3.907604 2.493639 3.428063 6 7 8 9 10 6 N 0.000000 7 N 2.271846 0.000000 8 N 2.196841 1.363527 0.000000 9 N 7.961439 6.876093 5.990193 0.000000 10 N 15.498402 14.274916 13.456049 7.606459 0.000000 11 C 1.361110 1.324416 2.088728 7.948394 15.440836 12 C 1.322057 2.217416 1.350791 6.762822 14.259337 13 C 3.600378 2.437569 1.442269 4.618307 12.025025 14 C 4.290906 3.358395 2.474823 3.780632 11.377473 15 C 4.279966 3.161042 2.859079 4.755905 12.215179 16 C 4.135827 3.659279 3.422689 5.729268 13.152044 17 C 4.699951 4.180454 4.349133 6.846898 14.088904 18 C 5.369396 4.326690 4.808199 7.141774 14.157756 19 C 5.431344 3.871458 4.381494 6.384323 13.306444 20 C 4.932446 3.262949 3.444580 5.196553 12.339132 21 C 5.728154 4.568644 3.763140 2.381152 9.938002 22 C 6.691463 5.785739 4.809558 1.341426 8.901827 23 C 8.392252 7.886705 6.726350 2.313534 7.760743 24 C 8.806671 7.942759 6.930849 1.345250 6.857664 25 C 10.222458 9.241156 8.286343 2.435381 5.392202 26 C 11.207832 10.394638 9.355078 3.717208 4.833891 27 C 12.526535 11.615555 10.622655 4.857992 3.513285 28 C 12.949524 11.815130 10.943506 5.062596 2.593028 29 C 12.113115 10.819016 10.050683 4.215495 3.512702 30 C 10.746867 9.501674 8.704301 2.832220 4.832918 31 C 14.347820 13.160438 12.319804 6.455322 1.168893 32 H 2.152107 2.100834 3.131252 8.888176 16.348674 33 H 2.154189 3.242863 2.133166 6.568096 13.964322 34 H 4.008182 4.088574 3.583443 5.875202 13.308207 35 H 6.134583 5.183678 5.790906 8.115927 14.950141 36 H 6.251220 4.742103 4.203954 2.550153 9.734060 37 H 9.104912 8.776106 7.559356 3.349414 7.689647 38 H 11.040843 10.441305 9.311977 4.072750 5.635989 39 H 13.316701 12.512357 11.469212 5.821673 3.495077 40 H 12.621939 11.176806 10.517371 4.855059 3.493079 41 H 10.164380 8.770577 8.083265 2.467876 5.652676 42 H 4.225898 2.514156 2.056930 4.697890 11.861053 43 H 4.012914 3.256424 2.080130 4.492385 11.708202 11 12 13 14 15 11 C 0.000000 12 C 2.090745 0.000000 13 C 3.470398 2.524615 0.000000 14 C 4.265392 3.236886 1.549580 0.000000 15 C 3.971605 3.625558 2.531619 1.564012 0.000000 16 C 4.036203 3.728051 3.534577 2.559494 1.395102 17 C 4.380194 4.642167 4.656908 3.834382 2.402345 18 C 4.703194 5.383536 5.031764 4.369065 2.807603 19 C 4.600740 5.265326 4.352047 3.840611 2.401663 20 C 4.241341 4.469865 3.113024 2.581581 1.396163 21 C 5.620923 4.628467 2.494422 1.475357 2.480503 22 C 6.771113 5.485264 3.512121 2.568424 3.711370 23 C 8.741457 7.106759 5.514819 4.732138 5.969886 24 C 8.946381 7.549303 5.587636 4.790078 5.885907 25 C 10.301450 8.968071 6.902397 6.154833 7.165490 26 C 11.400217 9.922035 8.003795 7.285859 8.374057 27 C 12.665222 11.245121 9.242190 8.547000 9.577196 28 C 12.943978 11.703550 9.524845 8.840727 9.741186 29 C 11.993005 10.912966 8.625024 7.939712 8.728671 30 C 10.653053 9.546583 7.286961 6.567417 7.394552 31 C 14.311645 13.105721 10.893138 10.230933 11.093870 32 H 1.081599 3.134363 4.457894 5.214699 4.709801 33 H 3.151731 1.080280 2.852102 3.361623 4.053987 34 H 4.265026 3.529367 3.768503 2.770003 2.168013 35 H 5.422641 6.302572 6.094688 5.456016 3.893516 36 H 5.914526 5.261007 2.948291 2.194946 2.701798 37 H 9.562350 7.814280 6.412180 5.679023 6.937957 38 H 11.361100 9.740448 8.028189 7.322404 8.497492 39 H 13.525941 12.020438 10.112100 9.431610 10.506930 40 H 12.393905 11.466284 9.095982 8.439921 9.104406 41 H 9.959975 9.019537 6.675396 5.961284 6.657493 42 H 3.765409 3.346490 1.088659 2.184242 2.842648 43 H 4.138387 2.788849 1.092856 2.152663 3.467771 16 17 18 19 20 16 C 0.000000 17 C 1.388536 0.000000 18 C 2.434817 1.399213 0.000000 19 C 2.765455 2.371748 1.374880 0.000000 20 C 2.401074 2.745138 2.396873 1.366716 0.000000 21 C 3.602220 4.768940 5.099184 4.364474 3.067794 22 C 4.620976 5.845568 6.300878 5.655132 4.406695 23 C 6.630316 7.902807 8.538226 8.023119 6.808128 24 C 6.731032 7.906744 8.326493 7.654508 6.465416 25 C 8.049270 9.154948 9.467794 8.730052 7.594456 26 C 9.175209 10.322232 10.728387 10.051064 8.903207 27 C 10.412722 11.509506 11.833864 11.109295 10.001956 28 C 10.662629 11.665619 11.827905 11.014013 9.975817 29 C 9.716012 10.651427 10.701265 9.826137 8.830703 30 C 8.380993 9.361555 9.471736 8.620062 7.571639 31 C 12.024961 12.989069 13.096146 12.259255 11.262206 32 H 4.672634 4.718972 4.859952 4.851337 4.766948 33 H 4.092837 5.165749 6.068408 5.995650 5.100699 34 H 1.083295 2.136130 3.404573 3.847456 3.396004 35 H 3.405592 2.149459 1.088652 2.173728 3.398316 36 H 3.975144 4.926589 4.955428 4.002694 2.760914 37 H 7.503733 8.788418 9.500825 9.046246 7.840427 38 H 9.202155 10.409850 10.946797 10.355853 9.176912 39 H 11.294168 12.417179 12.801485 12.114661 10.995388 40 H 10.135440 10.977718 10.893636 9.959086 9.046099 41 H 7.707758 8.615485 8.613898 7.700185 6.693477 42 H 4.053242 4.996947 5.072527 4.143440 2.915038 43 H 4.386280 5.605024 6.080461 5.422678 4.149515 21 22 23 24 25 21 C 0.000000 22 C 1.381433 0.000000 23 C 3.797387 2.433223 0.000000 24 C 3.531462 2.225259 1.399547 0.000000 25 C 4.805288 3.600679 2.542716 1.465626 0.000000 26 C 6.023010 4.726243 3.003043 2.502462 1.402952 27 C 7.222582 5.983376 4.386541 3.771004 2.422805 28 C 7.424114 6.333495 5.207280 4.264666 2.799175 29 C 6.479716 5.549258 4.962245 3.755524 2.423121 30 C 5.114302 4.166756 3.791733 2.479825 1.403966 31 C 8.799659 7.742341 6.605485 5.688794 4.223313 32 H 6.536995 7.743423 9.778221 9.933811 11.268388 33 H 4.656040 5.263435 6.565440 7.185586 8.625061 34 H 3.886729 4.673216 6.389004 6.709610 8.087469 35 H 6.148738 7.328011 9.541390 9.300309 10.396706 36 H 1.084951 2.083205 4.461320 3.868669 4.922755 37 H 4.844318 3.496854 1.081477 2.234051 2.928240 38 H 6.198914 4.835862 2.689243 2.736653 2.165851 39 H 8.156671 6.871849 5.038941 4.647154 3.406743 40 H 6.964881 6.193817 5.910723 4.625718 3.407815 41 H 4.486020 3.778673 4.069922 2.670934 2.148968 42 H 2.692377 3.817563 5.955037 5.786708 6.973011 43 H 2.782846 3.411501 5.038475 5.260468 6.573749 26 27 28 29 30 26 C 0.000000 27 C 1.383963 0.000000 28 C 2.411887 1.403953 0.000000 29 C 2.791588 2.430642 1.404095 0.000000 30 C 2.418314 2.791441 2.411527 1.383344 0.000000 31 C 3.712863 2.448948 1.424139 2.450819 3.713567 32 H 12.400762 13.648671 13.876542 12.879821 11.554267 33 H 9.463603 10.814968 11.390688 10.711220 9.346152 34 H 9.099477 10.388910 10.776455 9.942909 8.590000 35 H 11.661793 12.733102 12.678530 11.528877 10.341089 36 H 6.251793 7.325562 7.320192 6.226326 4.926458 37 H 2.862130 4.192648 5.249662 5.292561 4.309932 38 H 1.085124 2.130025 3.388989 3.876645 3.408334 39 H 2.146752 1.084427 2.159274 3.412430 3.875849 40 H 3.876328 3.412381 2.159143 1.084764 2.146962 41 H 3.396698 3.875625 3.398700 2.145837 1.084278 42 H 8.157237 9.308795 9.442578 8.444512 7.161309 43 H 7.556338 8.812042 9.202727 8.420067 7.098460 31 32 33 34 35 31 C 0.000000 32 H 15.229971 0.000000 33 H 12.803318 4.167335 0.000000 34 H 12.164061 4.986323 3.642105 0.000000 35 H 13.913182 5.396243 7.015863 4.279338 0.000000 36 H 8.633908 6.730315 5.458412 4.500063 5.950210 37 H 6.574504 10.616817 7.164935 7.157288 10.496916 38 H 4.576929 12.393514 9.176724 9.001074 11.905013 39 H 2.671358 14.529677 11.523532 11.202894 13.706280 40 H 2.673600 13.228798 11.351632 10.462086 11.666646 41 H 4.593618 10.813336 8.931347 8.031219 9.462267 42 H 10.761519 4.610351 3.837350 4.515507 6.096328 43 H 10.573913 5.169386 2.770750 4.420192 7.151170 36 37 38 39 40 36 H 0.000000 37 H 5.539797 0.000000 38 H 6.601426 2.178739 0.000000 39 H 8.326492 4.631881 2.453902 0.000000 40 H 6.553527 6.320489 4.961354 4.306748 0.000000 41 H 4.117493 4.799022 4.300836 4.960049 2.480110 42 H 2.736546 6.911900 8.312088 10.230427 8.803119 43 H 3.398321 5.842730 7.491169 9.619057 8.976590 41 42 43 41 H 0.000000 42 H 6.448852 0.000000 43 H 6.618539 1.780777 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): 0.3427272 0.0570272 0.0543478 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2808.8636932466 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-38711.chk" B after Tr= -0.053158 0.019632 -0.011144 Rot= 0.999999 -0.000283 -0.000230 0.001568 Ang= -0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2561 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2561 369. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1754.61754660 A.U. after 18 cycles NFock= 18 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000200375 0.001487136 0.001868835 2 9 -0.001066754 -0.000924811 -0.001179115 3 9 0.001196747 0.001400285 0.002632495 4 8 -0.000267493 0.002220394 0.000525584 5 1 0.000391129 -0.000060568 0.000160365 6 7 0.000587235 -0.001044088 -0.001025096 7 7 0.000028594 0.001419507 0.001244619 8 7 -0.000112933 0.000706741 -0.002960965 9 7 -0.000239087 -0.000502835 0.001680835 10 7 -0.000029287 -0.000106643 0.000129149 11 6 -0.000567456 -0.001436075 0.002066400 12 6 -0.000146275 0.000537338 0.000217351 13 6 0.000692384 0.000032668 0.001436306 14 6 -0.000601502 -0.002399582 -0.001632656 15 6 0.001550701 0.000637666 0.002010132 16 6 -0.000170634 -0.000424814 -0.000766098 17 6 0.001093852 0.002566290 0.000941162 18 6 -0.000707333 -0.004315568 -0.000116951 19 6 0.001252006 0.005983795 0.000629023 20 6 -0.003230330 -0.005403194 -0.003059877 21 6 0.000024960 0.000204169 0.000177406 22 6 0.000177759 -0.001402331 -0.001931259 23 6 -0.000125926 -0.001632784 -0.002165111 24 6 0.000105358 0.002594642 0.000234632 25 6 -0.000016852 0.000058122 0.000258253 26 6 0.000152026 -0.000243445 -0.000544841 27 6 -0.000157368 0.000432232 0.000577884 28 6 0.000122144 -0.000667477 -0.000292559 29 6 -0.000149607 0.000378358 0.000446176 30 6 0.000185193 -0.000697464 -0.000562704 31 6 -0.000022907 0.000384698 -0.000002085 32 1 -0.000106153 -0.000062449 0.000228881 33 1 -0.000082591 -0.000000523 -0.000177850 34 1 -0.000229363 0.000171525 -0.000188588 35 1 -0.000057238 -0.000022964 -0.000194177 36 1 0.000331526 0.000524880 -0.000390737 37 1 -0.000062006 -0.000058391 0.000021813 38 1 -0.000027476 0.000070228 0.000054337 39 1 -0.000004786 0.000031355 -0.000032161 40 1 0.000003080 -0.000083520 -0.000020474 41 1 -0.000025735 0.000125774 0.000001841 42 1 -0.000082768 -0.000441406 -0.000151526 43 1 0.000194788 -0.000036873 -0.000148649 ------------------------------------------------------------------- Cartesian Forces: Max 0.005983795 RMS 0.001269666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003478713 RMS 0.000643471 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.87D-04 DEPred=-6.71D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D-01 4.7391D-01 Trust test= 1.02D+00 RLast= 1.58D-01 DXMaxT set to 4.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00328 0.01085 0.01162 0.01220 Eigenvalues --- 0.01372 0.01395 0.01498 0.01566 0.01693 Eigenvalues --- 0.01753 0.01760 0.01800 0.01829 0.01919 Eigenvalues --- 0.02009 0.02044 0.02050 0.02101 0.02122 Eigenvalues --- 0.02131 0.02162 0.02167 0.02172 0.02172 Eigenvalues --- 0.02184 0.02209 0.02212 0.02216 0.02252 Eigenvalues --- 0.02283 0.02303 0.02380 0.02431 0.02451 Eigenvalues --- 0.02476 0.02538 0.04411 0.05506 0.05546 Eigenvalues --- 0.06995 0.07337 0.09310 0.12719 0.13650 Eigenvalues --- 0.15977 0.15990 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.16656 0.17276 0.18273 0.22001 0.22004 Eigenvalues --- 0.22085 0.22969 0.23476 0.23480 0.23648 Eigenvalues --- 0.23745 0.24071 0.24477 0.24760 0.24894 Eigenvalues --- 0.24966 0.24979 0.24985 0.24998 0.24999 Eigenvalues --- 0.25000 0.26379 0.26504 0.27744 0.27950 Eigenvalues --- 0.33913 0.34219 0.34726 0.34828 0.35031 Eigenvalues --- 0.35101 0.35136 0.35157 0.35192 0.35337 Eigenvalues --- 0.35427 0.35594 0.35608 0.35812 0.36265 Eigenvalues --- 0.39532 0.41409 0.41591 0.42044 0.42281 Eigenvalues --- 0.42673 0.43557 0.44181 0.45133 0.45191 Eigenvalues --- 0.46113 0.46545 0.46667 0.46999 0.48254 Eigenvalues --- 0.48454 0.48916 0.50527 0.51272 0.51862 Eigenvalues --- 0.53131 0.53450 0.53718 0.55100 0.56123 Eigenvalues --- 0.58540 0.62415 1.22428 RFO step: Lambda=-1.50404645D-03 EMin= 2.28455539D-03 Quartic linear search produced a step of 0.05470. Iteration 1 RMS(Cart)= 0.10375784 RMS(Int)= 0.00567507 Iteration 2 RMS(Cart)= 0.00996851 RMS(Int)= 0.00006023 Iteration 3 RMS(Cart)= 0.00008352 RMS(Int)= 0.00004639 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38255 -0.00111 -0.00038 -0.01258 -0.01296 3.36959 R2 3.20043 -0.00156 -0.00074 -0.02066 -0.02141 3.17902 R3 2.54646 0.00183 0.00042 0.01244 0.01286 2.55932 R4 2.57987 0.00307 0.00045 0.01596 0.01641 2.59629 R5 1.82816 -0.00037 -0.00038 -0.00886 -0.00924 1.81892 R6 2.68449 -0.00221 -0.00019 -0.00983 -0.01002 2.67446 R7 2.57213 -0.00001 0.00005 0.00109 0.00113 2.57326 R8 2.49833 -0.00060 0.00041 0.00757 0.00797 2.50630 R9 2.57669 -0.00152 0.00010 -0.00118 -0.00108 2.57562 R10 2.50278 0.00022 0.00004 0.00128 0.00132 2.50410 R11 2.55263 0.00003 -0.00031 -0.00647 -0.00677 2.54586 R12 2.72549 0.00026 0.00026 0.00613 0.00639 2.73188 R13 2.53493 0.00140 0.00009 0.00469 0.00479 2.53972 R14 2.54215 -0.00080 -0.00016 -0.00492 -0.00507 2.53708 R15 2.20889 0.00009 0.00005 0.00110 0.00115 2.21003 R16 2.04393 -0.00024 -0.00017 -0.00427 -0.00444 2.03949 R17 2.04143 -0.00009 -0.00027 -0.00601 -0.00628 2.03515 R18 2.92828 0.00023 0.00008 0.00253 0.00261 2.93089 R19 2.05727 -0.00047 -0.00023 -0.00640 -0.00663 2.05064 R20 2.06520 0.00002 -0.00035 -0.00738 -0.00773 2.05747 R21 2.95556 -0.00046 0.00013 0.00086 0.00099 2.95655 R22 2.78802 -0.00027 -0.00000 -0.00095 -0.00096 2.78706 R23 2.63636 0.00058 -0.00011 -0.00107 -0.00122 2.63514 R24 2.63837 -0.00109 0.00009 -0.00071 -0.00057 2.63779 R25 2.62395 -0.00009 -0.00005 -0.00135 -0.00149 2.62247 R26 2.04713 -0.00017 -0.00021 -0.00498 -0.00519 2.04194 R27 2.64413 -0.00135 0.00006 -0.00192 -0.00191 2.64222 R28 2.59815 0.00252 0.00053 0.01670 0.01726 2.61541 R29 2.05725 0.00016 -0.00014 -0.00249 -0.00263 2.05462 R30 2.58272 0.00137 0.00021 0.00741 0.00770 2.59042 R31 2.61053 -0.00031 -0.00017 -0.00436 -0.00453 2.60600 R32 2.05026 0.00046 -0.00017 -0.00210 -0.00226 2.04800 R33 2.64476 0.00142 0.00035 0.01076 0.01111 2.65587 R34 2.04369 0.00006 -0.00024 -0.00486 -0.00510 2.03859 R35 2.76963 -0.00011 -0.00001 -0.00046 -0.00047 2.76916 R36 2.65120 -0.00000 0.00006 0.00127 0.00133 2.65253 R37 2.65311 -0.00041 0.00011 0.00125 0.00135 2.65446 R38 2.61531 0.00049 -0.00006 -0.00018 -0.00024 2.61507 R39 2.05059 -0.00008 -0.00033 -0.00720 -0.00753 2.04306 R40 2.65309 -0.00033 0.00007 0.00071 0.00078 2.65387 R41 2.04927 -0.00004 -0.00028 -0.00600 -0.00628 2.04299 R42 2.65336 0.00000 0.00006 0.00138 0.00144 2.65480 R43 2.69123 0.00022 -0.00013 -0.00220 -0.00233 2.68890 R44 2.61414 0.00042 -0.00011 -0.00130 -0.00141 2.61274 R45 2.04991 -0.00009 -0.00026 -0.00573 -0.00598 2.04392 R46 2.04899 0.00007 -0.00026 -0.00527 -0.00552 2.04346 A1 1.54578 0.00062 -0.00002 0.00216 0.00212 1.54790 A2 1.89340 0.00022 0.00082 0.01872 0.01954 1.91293 A3 1.78663 -0.00151 0.00034 0.00060 0.00094 1.78757 A4 1.77983 -0.00171 0.00045 0.00159 0.00206 1.78189 A5 1.91213 0.00115 -0.00009 0.00283 0.00272 1.91485 A6 2.10494 -0.00040 0.00047 0.00862 0.00906 2.11400 A7 2.25704 -0.00075 -0.00030 -0.00942 -0.00979 2.24725 A8 1.95198 0.00012 -0.00031 -0.00543 -0.00574 1.94624 A9 2.01661 0.00182 -0.00057 -0.00305 -0.00362 2.01298 A10 2.14897 -0.00085 0.00029 0.00217 0.00246 2.15143 A11 2.11756 -0.00097 0.00027 0.00085 0.00112 2.11868 A12 1.92943 0.00025 -0.00014 -0.00193 -0.00206 1.92737 A13 2.21950 -0.00027 0.00028 0.00444 0.00471 2.22420 A14 2.13424 0.00002 -0.00014 -0.00253 -0.00269 2.13155 A15 1.94730 -0.00074 -0.00021 -0.00850 -0.00871 1.93859 A16 1.88336 0.00012 0.00032 0.00545 0.00579 1.88915 A17 1.91120 0.00012 -0.00016 -0.00296 -0.00312 1.90808 A18 1.92953 0.00023 0.00023 0.00571 0.00595 1.93548 A19 1.88241 0.00038 -0.00003 0.00279 0.00273 1.88514 A20 1.90996 -0.00010 -0.00017 -0.00261 -0.00278 1.90718 A21 1.81603 -0.00030 -0.00006 -0.00094 -0.00098 1.81505 A22 1.94105 0.00029 0.00031 0.01140 0.01170 1.95274 A23 1.95845 0.00045 0.00042 0.01170 0.01212 1.97057 A24 1.89885 0.00068 0.00005 0.00486 0.00477 1.90362 A25 1.93865 -0.00031 -0.00061 -0.01745 -0.01808 1.92057 A26 1.90874 -0.00076 -0.00010 -0.00933 -0.00952 1.89922 A27 2.08822 0.00124 -0.00014 0.00319 0.00296 2.09118 A28 2.11716 -0.00065 0.00040 0.00622 0.00652 2.12368 A29 2.07136 -0.00058 -0.00022 -0.00712 -0.00737 2.06399 A30 2.08245 -0.00037 -0.00025 -0.00795 -0.00836 2.07408 A31 2.12101 0.00048 -0.00004 0.00232 0.00226 2.12327 A32 2.07808 -0.00011 0.00036 0.00673 0.00707 2.08515 A33 2.06861 -0.00026 -0.00024 -0.00619 -0.00641 2.06220 A34 2.08975 -0.00035 0.00008 0.00025 0.00036 2.09010 A35 2.12427 0.00061 0.00020 0.00631 0.00637 2.13064 A36 2.05091 0.00132 0.00064 0.02008 0.02072 2.07163 A37 2.07703 -0.00076 -0.00034 -0.01146 -0.01183 2.06520 A38 2.15444 -0.00056 -0.00026 -0.00829 -0.00858 2.14586 A39 2.12782 -0.00348 -0.00148 -0.04596 -0.04720 2.08062 A40 2.06574 -0.00162 -0.00040 -0.01515 -0.01579 2.04995 A41 2.10819 -0.00084 -0.00072 -0.01838 -0.01934 2.08885 A42 2.10735 0.00251 0.00113 0.03538 0.03652 2.14387 A43 2.23471 0.00011 0.00002 0.00096 0.00096 2.23567 A44 2.04575 -0.00059 -0.00005 -0.00502 -0.00509 2.04067 A45 2.00251 0.00048 0.00002 0.00386 0.00387 2.00638 A46 1.96902 -0.00036 0.00025 0.00394 0.00416 1.97319 A47 2.18392 0.00008 0.00003 0.00064 0.00065 2.18457 A48 2.12871 0.00028 -0.00029 -0.00516 -0.00547 2.12324 A49 1.95267 0.00006 0.00011 0.00237 0.00244 1.95511 A50 2.09684 -0.00003 -0.00020 -0.00411 -0.00432 2.09252 A51 2.23359 -0.00002 0.00008 0.00190 0.00197 2.23556 A52 2.00498 -0.00042 -0.00004 -0.00276 -0.00282 2.00216 A53 2.09489 0.00061 0.00022 0.00732 0.00755 2.10244 A54 2.18332 -0.00018 -0.00018 -0.00456 -0.00473 2.17858 A55 2.11979 0.00005 -0.00029 -0.00591 -0.00620 2.11360 A56 2.08674 -0.00014 0.00010 0.00142 0.00151 2.08825 A57 2.07665 0.00009 0.00019 0.00448 0.00468 2.08133 A58 2.10775 -0.00005 -0.00013 -0.00290 -0.00303 2.10472 A59 2.10305 0.00007 0.00019 0.00449 0.00468 2.10773 A60 2.07238 -0.00002 -0.00007 -0.00159 -0.00165 2.07073 A61 2.09076 -0.00006 -0.00014 -0.00329 -0.00343 2.08733 A62 2.10072 0.00003 -0.00013 -0.00269 -0.00282 2.09790 A63 2.09171 0.00003 0.00028 0.00597 0.00625 2.09796 A64 2.09269 0.00008 0.00034 0.00753 0.00787 2.10056 A65 2.09401 0.00007 -0.00013 -0.00236 -0.00249 2.09152 A66 2.09649 -0.00015 -0.00021 -0.00517 -0.00538 2.09111 A67 2.09083 -0.00005 -0.00025 -0.00562 -0.00587 2.08496 A68 2.09083 0.00003 0.00029 0.00624 0.00653 2.09736 A69 2.10152 0.00002 -0.00003 -0.00062 -0.00066 2.10087 A70 2.10770 -0.00001 -0.00001 -0.00020 -0.00021 2.10749 A71 2.07516 0.00011 0.00027 0.00651 0.00679 2.08194 A72 2.10033 -0.00010 -0.00027 -0.00631 -0.00658 2.09375 A73 3.14519 -0.00033 0.00029 -0.01357 -0.01328 3.13192 A74 3.14209 -0.00002 0.00003 -0.00052 -0.00049 3.14160 D1 -0.02314 0.00034 -0.00057 0.01140 0.01085 -0.01228 D2 3.05963 0.00024 -0.00092 0.00029 -0.00064 3.05899 D3 0.01441 -0.00036 0.00057 -0.01272 -0.01216 0.00225 D4 -3.14041 -0.00009 0.00031 -0.00084 -0.00055 -3.14096 D5 -2.99347 -0.00047 -0.00033 -0.01753 -0.01786 -3.01133 D6 -0.95207 0.00031 -0.00016 -0.00690 -0.00714 -0.95920 D7 1.19231 -0.00014 0.00022 -0.00215 -0.00185 1.19046 D8 0.00093 0.00017 -0.00021 0.00331 0.00312 0.00405 D9 3.13225 0.00009 -0.00022 -0.00063 -0.00085 3.13140 D10 -0.01057 -0.00015 0.00025 -0.00110 -0.00086 -0.01144 D11 3.13685 -0.00007 0.00040 0.00504 0.00542 -3.14092 D12 -0.01476 0.00001 0.00009 0.00297 0.00308 -0.01167 D13 -3.02495 0.00003 -0.00043 -0.01080 -0.01135 -3.03630 D14 0.00862 -0.00011 0.00008 -0.00399 -0.00394 0.00468 D15 -3.12291 -0.00003 0.00008 -0.00013 -0.00006 -3.12296 D16 0.01678 0.00012 -0.00023 -0.00123 -0.00147 0.01531 D17 -3.13031 0.00004 -0.00037 -0.00699 -0.00733 -3.13764 D18 3.01208 0.00015 0.00042 0.01601 0.01636 3.02844 D19 -0.13501 0.00007 0.00029 0.01025 0.01050 -0.12451 D20 1.71960 0.00003 0.00106 0.02354 0.02459 1.74420 D21 -0.40334 0.00013 0.00069 0.01812 0.01882 -0.38452 D22 -2.48094 0.00011 0.00080 0.01974 0.02055 -2.46038 D23 -1.26172 -0.00011 0.00040 0.00529 0.00567 -1.25605 D24 2.89853 -0.00001 0.00002 -0.00013 -0.00011 2.89842 D25 0.82093 -0.00003 0.00013 0.00149 0.00163 0.82256 D26 0.02544 -0.00022 0.00041 -0.00680 -0.00637 0.01908 D27 -3.05944 -0.00011 0.00073 0.00370 0.00445 -3.05499 D28 -0.01459 -0.00007 0.00004 -0.00311 -0.00306 -0.01765 D29 3.12920 0.00002 -0.00025 -0.00234 -0.00258 3.12662 D30 1.17825 0.00021 -0.00100 0.00741 0.00639 1.18464 D31 -0.89229 -0.00030 -0.00134 -0.00757 -0.00892 -0.90121 D32 -2.99422 0.00040 -0.00086 0.01168 0.01084 -2.98337 D33 -3.00894 0.00003 -0.00057 0.01251 0.01191 -2.99703 D34 1.20370 -0.00048 -0.00092 -0.00247 -0.00340 1.20030 D35 -0.89822 0.00022 -0.00044 0.01678 0.01636 -0.88186 D36 -0.92138 0.00026 -0.00066 0.01439 0.01372 -0.90766 D37 -2.99192 -0.00024 -0.00100 -0.00059 -0.00160 -2.99352 D38 1.18934 0.00046 -0.00052 0.01866 0.01816 1.20750 D39 -0.04825 -0.00060 0.00290 -0.15887 -0.15597 -0.20422 D40 -3.06650 -0.00078 0.00254 -0.18012 -0.17766 3.03902 D41 1.94195 -0.00040 0.00302 -0.15097 -0.14787 1.79407 D42 -1.07630 -0.00059 0.00266 -0.17223 -0.16957 -1.24587 D43 -2.22095 -0.00083 0.00223 -0.17506 -0.17278 -2.39373 D44 1.04398 -0.00101 0.00188 -0.19632 -0.19448 0.84951 D45 0.21509 -0.00017 -0.00059 -0.01531 -0.01593 0.19915 D46 -2.95017 -0.00021 -0.00099 -0.02610 -0.02711 -2.97728 D47 -1.80953 0.00012 -0.00038 -0.01028 -0.01057 -1.82010 D48 1.30839 0.00008 -0.00078 -0.02108 -0.02174 1.28665 D49 2.37759 -0.00003 0.00002 0.00072 0.00065 2.37824 D50 -0.78767 -0.00008 -0.00038 -0.01008 -0.01053 -0.79819 D51 -3.04058 0.00002 -0.00051 -0.01353 -0.01406 -3.05465 D52 0.03882 0.00000 0.00058 0.00757 0.00812 0.04694 D53 -0.01910 0.00019 -0.00011 0.00809 0.00785 -0.01125 D54 3.06030 0.00017 0.00097 0.02919 0.03003 3.09034 D55 -0.00510 -0.00054 0.00021 -0.02012 -0.01999 -0.02509 D56 3.07064 0.00018 0.00023 0.01093 0.01108 3.08172 D57 -3.02451 -0.00085 -0.00015 -0.04187 -0.04205 -3.06657 D58 0.05123 -0.00013 -0.00013 -0.01082 -0.01099 0.04025 D59 3.13869 0.00006 -0.00054 -0.00941 -0.00995 3.12873 D60 -0.03895 -0.00003 0.00031 0.00244 0.00268 -0.03627 D61 0.05774 0.00005 -0.00158 -0.02985 -0.03149 0.02625 D62 -3.11990 -0.00004 -0.00074 -0.01800 -0.01885 -3.13875 D63 -3.11401 -0.00016 0.00068 0.00384 0.00447 -3.10953 D64 0.06919 -0.00009 0.00002 -0.00444 -0.00444 0.06475 D65 0.06406 -0.00008 -0.00017 -0.00803 -0.00822 0.05584 D66 -3.03593 -0.00001 -0.00083 -0.01631 -0.01714 -3.05307 D67 -0.03156 0.00011 -0.00010 0.00492 0.00482 -0.02674 D68 3.06643 0.00004 0.00059 0.01356 0.01413 3.08056 D69 3.04852 0.00069 0.00029 0.03651 0.03671 3.08523 D70 -0.02562 -0.00002 0.00026 0.00450 0.00478 -0.02084 D71 0.03516 0.00012 -0.00034 -0.00231 -0.00268 0.03248 D72 3.11283 -0.00001 -0.00070 -0.01407 -0.01477 3.09806 D73 -3.08326 0.00017 0.00005 0.00836 0.00841 -3.07485 D74 -0.00559 0.00004 -0.00031 -0.00340 -0.00368 -0.00927 D75 -0.00347 0.00034 -0.00048 0.01219 0.01171 0.00824 D76 3.13579 0.00025 -0.00018 0.01139 0.01123 -3.13616 D77 -3.13055 0.00005 -0.00020 -0.00080 -0.00101 -3.13157 D78 0.00871 -0.00004 0.00011 -0.00159 -0.00149 0.00722 D79 -3.11261 -0.00001 0.00025 0.00451 0.00476 -3.10785 D80 0.02627 -0.00000 0.00014 0.00277 0.00292 0.02919 D81 0.03142 0.00009 -0.00007 0.00536 0.00528 0.03670 D82 -3.11288 0.00009 -0.00018 0.00361 0.00344 -3.10944 D83 3.14014 -0.00000 -0.00012 -0.00236 -0.00248 3.13766 D84 0.00210 0.00000 -0.00009 -0.00162 -0.00171 0.00038 D85 0.00125 -0.00001 -0.00001 -0.00063 -0.00064 0.00061 D86 -3.13680 -0.00000 0.00002 0.00011 0.00013 -3.13667 D87 -3.13993 -0.00001 0.00012 0.00207 0.00220 -3.13773 D88 0.00116 0.00000 0.00010 0.00202 0.00212 0.00329 D89 -0.00098 -0.00000 0.00002 0.00036 0.00037 -0.00060 D90 3.14011 0.00001 -0.00001 0.00031 0.00030 3.14041 D91 -0.00076 0.00001 -0.00001 0.00025 0.00024 -0.00052 D92 -3.14071 0.00000 0.00002 0.00049 0.00051 -3.14020 D93 3.13735 0.00001 -0.00004 -0.00047 -0.00050 3.13685 D94 -0.00260 -0.00000 -0.00001 -0.00022 -0.00023 -0.00283 D95 -0.00001 -0.00000 0.00002 0.00041 0.00043 0.00042 D96 -3.14046 -0.00000 0.00004 0.00076 0.00080 -3.13966 D97 3.13995 0.00000 -0.00000 0.00016 0.00016 3.14010 D98 -0.00050 0.00000 0.00002 0.00051 0.00053 0.00002 D99 0.00028 -0.00001 -0.00002 -0.00067 -0.00069 -0.00041 D100 -3.14084 -0.00001 0.00001 -0.00012 -0.00011 -3.14095 D101 3.14072 -0.00001 -0.00004 -0.00102 -0.00106 3.13967 D102 -0.00039 -0.00001 -0.00001 -0.00047 -0.00048 -0.00088 D103 0.00023 0.00001 -0.00000 0.00029 0.00028 0.00051 D104 -3.14086 -0.00000 0.00002 0.00033 0.00036 -3.14050 D105 3.14134 0.00001 -0.00003 -0.00026 -0.00029 3.14105 D106 0.00026 -0.00000 -0.00000 -0.00022 -0.00022 0.00004 Item Value Threshold Converged? Maximum Force 0.003479 0.000002 NO RMS Force 0.000643 0.000001 NO Maximum Displacement 0.732849 0.000006 NO RMS Displacement 0.107872 0.000004 NO Predicted change in Energy=-9.060491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.137034 5.352605 7.774840 2 9 0 0.280928 7.408383 0.896442 3 9 0 2.502831 10.151425 5.049077 4 8 0 2.564644 5.909146 5.039779 5 1 0 1.625594 5.698006 5.048104 6 7 0 4.958329 6.144679 1.673320 7 7 0 4.814543 8.192234 2.643522 8 7 0 4.633820 7.206750 3.567543 9 7 0 1.748816 7.744833 8.769429 10 7 0 0.167151 9.104684 16.087102 11 6 0 5.007585 7.498076 1.531407 12 6 0 4.711908 6.002469 2.968719 13 6 0 4.258395 7.518152 4.928420 14 6 0 2.737429 7.309575 5.148949 15 6 0 1.949433 8.082557 4.040193 16 6 0 1.400171 7.384273 2.965380 17 6 0 0.796383 8.099559 1.940854 18 6 0 0.684457 9.492885 1.973817 19 6 0 1.252645 10.180364 3.032134 20 6 0 1.877849 9.476533 4.028534 21 6 0 2.341244 7.835693 6.468579 22 6 0 2.050909 7.126451 7.615058 23 6 0 1.779033 5.521224 9.409899 24 6 0 1.607433 6.867331 9.775650 25 6 0 1.294898 7.333360 11.129338 26 6 0 1.183797 6.431373 12.199073 27 6 0 0.892790 6.883512 13.474173 28 6 0 0.708023 8.257649 13.697460 29 6 0 0.816721 9.170424 12.635079 30 6 0 1.107906 8.705269 11.366054 31 6 0 0.410944 8.728400 15.006961 32 1 0 5.202519 7.987902 0.589676 33 1 0 4.594156 5.082185 3.515571 34 1 0 1.466174 6.308032 2.895155 35 1 0 0.126808 9.984578 1.180472 36 1 0 2.296774 8.913392 6.573974 37 1 0 1.705825 4.646653 10.037215 38 1 0 1.327416 5.370885 12.045430 39 1 0 0.809948 6.183346 14.293742 40 1 0 0.674427 10.228171 12.810508 41 1 0 1.194454 9.400764 10.542572 42 1 0 4.541703 8.545638 5.132280 43 1 0 4.791155 6.856576 5.609517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.415100 0.000000 3 F 5.531027 5.450277 0.000000 4 O 2.823676 4.962894 4.242739 0.000000 5 H 2.795703 4.687198 4.538996 0.962530 0.000000 6 N 6.768724 4.906992 5.786123 4.137421 4.764012 7 N 6.446934 4.921420 3.868997 4.002072 4.708777 8 N 5.231935 5.111077 3.925196 2.851797 3.676656 9 N 2.619671 8.015724 4.494579 4.236226 4.248876 10 N 9.330179 15.285501 11.330890 11.747458 11.644397 11 C 7.198858 4.769959 5.068338 4.560848 5.200507 12 C 5.491001 5.089648 5.140208 2.984751 3.733882 13 C 4.158350 5.664728 3.167126 2.338823 3.202952 14 C 3.329490 4.912025 2.853265 1.415265 1.960486 15 C 4.629840 3.622373 2.367343 2.470096 2.608993 16 C 5.272717 2.352401 3.635215 2.799130 2.689248 17 C 6.586235 1.354332 4.096727 4.186645 4.013733 18 C 7.273497 2.380908 3.632820 5.077244 4.973740 19 C 6.825148 3.631707 2.373154 4.898498 4.928971 20 C 5.577523 4.078897 1.373897 3.771015 3.921788 21 C 2.813138 5.956191 2.720976 2.408934 2.664510 22 C 1.783109 6.953569 3.992362 2.894446 2.968266 23 C 1.682265 8.847862 6.401517 4.457086 4.368072 24 C 2.564784 8.994037 5.824732 4.925733 4.870046 25 C 3.985630 10.283284 6.809564 6.381487 6.305962 26 C 4.652552 11.380650 8.167073 7.309921 7.202039 27 C 6.031104 12.603538 9.178982 8.653524 8.540553 28 C 6.749725 12.836267 9.033397 9.160674 9.066701 29 C 6.319881 11.882233 7.832800 8.448654 8.382968 30 C 5.019589 10.581993 6.628829 7.068390 7.016275 31 C 8.165719 14.172724 10.274261 10.579761 10.480338 32 H 8.244304 4.965078 5.644059 5.575215 6.157564 33 H 4.924626 5.556525 5.694073 2.669456 3.397095 34 H 5.017392 2.571077 4.526114 2.442368 2.243377 35 H 8.305533 2.596384 4.543064 6.119350 5.964868 36 H 3.761223 6.209917 1.974967 3.383933 3.621805 37 H 2.408869 9.654596 7.471228 5.225497 5.099314 38 H 4.346695 11.381849 8.554771 7.134396 7.011311 39 H 6.704280 13.463589 10.201732 9.422843 9.294226 40 H 7.160190 12.249532 7.974256 9.089066 9.037811 41 H 4.993635 9.892014 5.696826 6.659546 6.639690 42 H 4.791765 6.114726 2.596627 3.296727 4.076737 43 H 3.740977 6.546733 4.050500 2.485875 3.417345 6 7 8 9 10 6 N 0.000000 7 N 2.270341 0.000000 8 N 2.195764 1.362957 0.000000 9 N 7.950864 6.864808 5.972639 0.000000 10 N 15.474951 14.253444 13.427310 7.609152 0.000000 11 C 1.361708 1.325112 2.090555 7.941627 15.423334 12 C 1.326275 2.216158 1.347212 6.742699 14.225699 13 C 3.601668 2.446312 1.445649 4.593771 11.990478 14 C 4.285951 3.372040 2.471380 3.778185 11.378573 15 C 4.290794 3.189291 2.862931 4.745523 12.220855 16 C 3.983278 3.523398 3.294025 5.825680 13.291341 17 C 4.605967 4.080189 4.262528 6.903796 14.195863 18 C 5.437532 4.381530 4.833615 7.097104 14.128097 19 C 5.644929 4.097658 4.534466 6.252563 13.144108 20 C 5.112498 3.491684 3.599973 5.048913 12.184984 21 C 5.718669 4.568959 3.750665 2.377633 9.942485 22 C 6.687393 5.787032 4.802110 1.343960 8.901543 23 C 8.387567 7.882415 6.717436 2.314207 7.747540 24 C 8.797641 7.931467 6.914827 1.342565 6.849422 25 C 10.210287 9.226843 8.267115 2.438139 5.384127 26 C 11.185739 10.372632 9.327764 3.715761 4.826689 27 C 12.503383 11.592924 10.594390 4.858936 3.505361 28 C 12.927091 11.792257 10.914738 5.062778 2.592373 29 C 12.102405 10.806047 10.032272 4.224258 3.513222 30 C 10.739248 9.491307 8.688751 2.841770 4.830409 31 C 14.322720 13.135211 12.288548 6.454774 1.169499 32 H 2.152065 2.100133 3.130703 8.882314 16.333167 33 H 2.157638 3.237506 2.125571 6.541306 13.922006 34 H 3.703337 3.850339 3.360622 6.054039 13.547553 35 H 6.191230 5.227607 5.807547 8.077106 14.932631 36 H 6.226240 4.723101 4.172894 2.546726 9.750461 37 H 9.098219 8.769376 7.548769 3.347812 7.670899 38 H 11.016485 10.417098 9.283172 4.067602 5.623396 39 H 13.284788 12.481988 11.433316 5.817022 3.487627 40 H 12.612045 11.164820 10.499438 4.863291 3.500803 41 H 10.170176 8.772718 8.080469 2.488666 5.646665 42 H 4.231144 2.528488 2.061434 4.655144 11.809207 43 H 4.003547 3.252945 2.077748 4.475475 11.671127 11 12 13 14 15 11 C 0.000000 12 C 2.095264 0.000000 13 C 3.478704 2.518609 0.000000 14 C 4.275015 3.218772 1.550960 0.000000 15 C 3.998489 3.620234 2.537481 1.564539 0.000000 16 C 3.883640 3.588453 3.470000 2.561604 1.394458 17 C 4.273599 4.559126 4.609676 3.831920 2.395211 18 C 4.781675 5.421549 5.040068 4.366120 2.803408 19 C 4.852465 5.424511 4.440474 3.863537 2.429503 20 C 4.466003 4.606975 3.211239 2.586487 1.395861 21 C 5.621301 4.607578 2.479595 1.474851 2.472149 22 C 6.774279 5.471080 3.499207 2.566425 3.701905 23 C 8.740831 7.093811 5.497146 4.719366 5.951741 24 C 8.940158 7.531272 5.562986 4.783182 5.872752 25 C 10.292301 8.946672 6.875162 6.151952 7.158610 26 C 11.382368 9.890953 7.968478 7.272500 8.359422 27 C 12.646694 11.212780 9.206517 8.537773 9.568395 28 C 12.925790 11.671453 9.489366 8.837102 9.738304 29 C 11.985475 10.892517 8.600449 7.949466 8.737194 30 C 10.648243 9.529385 7.264844 6.576906 7.400282 31 C 14.291024 13.070893 10.855624 10.227707 11.092974 32 H 1.079252 3.137274 4.465056 5.227214 4.743163 33 H 3.153468 1.076957 2.835985 3.328157 4.033860 34 H 3.977135 3.260915 3.659926 2.774666 2.166470 35 H 5.488882 6.330732 6.099212 5.451587 3.888142 36 H 5.897381 5.225343 2.915905 2.190229 2.689048 37 H 9.559341 7.799898 6.392254 5.661316 6.915855 38 H 11.340779 9.707747 7.990821 7.301240 8.474898 39 H 13.499106 11.979739 10.068900 9.413331 10.490028 40 H 12.387405 11.446336 9.072836 8.454209 9.118538 41 H 9.968013 9.015771 6.667133 5.987070 6.677470 42 H 3.778984 3.343302 1.085149 2.187128 2.850783 43 H 4.133926 2.776614 1.088765 2.152933 3.470043 16 17 18 19 20 16 C 0.000000 17 C 1.387749 0.000000 18 C 2.437557 1.398202 0.000000 19 C 2.800775 2.393494 1.384016 0.000000 20 C 2.395000 2.724707 2.376197 1.370792 0.000000 21 C 3.655380 4.791296 5.068936 4.300195 2.976728 22 C 4.702068 5.892144 6.268237 5.564782 4.291386 23 C 6.719101 7.962415 8.501030 7.915842 6.679321 24 C 6.833006 7.972467 8.283358 7.521773 6.317469 25 C 8.164796 9.233841 9.426545 8.583235 7.440057 26 C 9.285253 10.400192 10.685413 9.904162 8.747138 27 C 10.532945 11.597651 11.794507 10.956043 9.844500 28 C 10.789783 11.758001 11.788561 10.850927 9.815412 29 C 9.850575 10.747726 10.666957 9.665741 8.677114 30 C 8.508923 9.449779 9.434710 8.464695 7.418009 31 C 12.156683 13.086908 13.058411 12.091862 11.101233 32 H 4.523957 4.610009 4.959203 5.135561 5.009510 33 H 3.975407 5.099741 6.092374 6.114804 5.191507 34 H 1.080547 2.137494 3.406352 3.880633 3.390195 35 H 3.401314 2.140049 1.087259 2.175890 3.381673 36 H 4.020455 4.937540 4.908851 3.903851 2.640434 37 H 7.589390 8.848768 9.462956 8.938595 7.711133 38 H 9.300878 10.479986 10.901452 10.216466 9.023854 39 H 11.407120 12.500636 12.757325 11.958091 10.833281 40 H 10.273315 11.076788 10.861612 9.795571 8.895856 41 H 7.843622 8.708682 8.584413 7.551016 6.550226 42 H 3.989166 4.940810 5.074594 4.230938 3.030006 43 H 4.332286 5.564378 6.085508 5.496501 4.225049 21 22 23 24 25 21 C 0.000000 22 C 1.379033 0.000000 23 C 3.784735 2.423247 0.000000 24 C 3.523198 2.220805 1.405427 0.000000 25 C 4.803109 3.600629 2.544542 1.465378 0.000000 26 C 6.012517 4.716800 2.993688 2.498500 1.403658 27 C 7.216856 5.977414 4.377165 3.766967 2.421219 28 C 7.423084 6.330763 5.197910 4.257055 2.791770 29 C 6.490870 5.558925 4.964322 3.755768 2.422955 30 C 5.124699 4.177545 3.796721 2.481315 1.404682 31 C 8.799259 7.739248 6.594297 5.679945 4.214673 32 H 6.539997 7.747950 9.777581 9.927862 11.259769 33 H 4.623600 5.239554 6.546814 7.162112 8.597811 34 H 3.983574 4.825890 6.569539 6.904636 8.299543 35 H 6.122541 7.298970 9.506569 9.262105 10.362111 36 H 1.083753 2.082658 4.451666 3.861643 4.924591 37 H 4.827929 3.483579 1.078776 2.238193 2.929162 38 H 6.180970 4.820130 2.678167 2.733068 2.166008 39 H 8.142990 6.858152 5.022892 4.638638 3.401641 40 H 6.980135 6.205487 5.910977 4.623430 3.404591 41 H 4.512427 3.804780 4.083566 2.678993 2.151405 42 H 2.670531 3.792405 5.922622 5.743478 6.926476 43 H 2.774658 3.406462 5.029806 5.243365 6.551303 26 27 28 29 30 26 C 0.000000 27 C 1.383833 0.000000 28 C 2.409732 1.404368 0.000000 29 C 2.797721 2.437177 1.404858 0.000000 30 C 2.422866 2.794501 2.407432 1.382600 0.000000 31 C 3.709160 2.446473 1.422904 2.446603 3.707088 32 H 12.383497 13.630982 13.859555 12.873434 11.550358 33 H 9.426243 10.775836 11.351496 10.684013 9.322593 34 H 9.309020 10.610164 11.002982 10.172571 8.810859 35 H 11.625492 12.701906 12.648917 11.504210 10.312384 36 H 6.248269 7.328323 7.327904 6.244487 4.941735 37 H 2.851556 4.180579 5.237585 5.291872 4.312271 38 H 1.081142 2.125617 3.383232 3.878788 3.409963 39 H 2.142176 1.081106 2.160712 3.416701 3.875594 40 H 3.879302 3.416851 2.161196 1.081597 2.143265 41 H 3.400205 3.875802 3.390671 2.138767 1.081354 42 H 8.104641 9.255506 9.388416 8.399871 7.118734 43 H 7.524366 8.777858 9.167868 8.396937 7.079668 31 32 33 34 35 31 C 0.000000 32 H 15.210708 0.000000 33 H 12.761120 4.168232 0.000000 34 H 12.396272 4.700794 3.416414 0.000000 35 H 13.886343 5.486219 7.031596 4.272123 0.000000 36 H 8.643254 6.716525 5.413866 4.583832 5.911519 37 H 6.560165 10.613519 7.145907 7.336664 10.460814 38 H 4.569847 12.373338 9.138568 9.199187 11.864862 39 H 2.673049 14.503534 11.476138 11.418142 13.670183 40 H 2.672665 13.223885 11.324367 10.691519 11.645470 41 H 4.582219 10.822241 8.921146 8.253594 9.440849 42 H 10.705414 4.624175 3.822565 4.412537 6.097428 43 H 10.535746 5.162162 2.751705 4.327142 7.152411 36 37 38 39 40 36 H 0.000000 37 H 5.527054 0.000000 38 H 6.589829 2.168094 0.000000 39 H 8.322176 4.613247 2.445971 0.000000 40 H 6.576854 6.317300 4.960339 4.310331 0.000000 41 H 4.147579 4.808166 4.303044 4.956904 2.469527 42 H 2.693219 6.877694 8.258471 10.170487 8.760247 43 H 3.373813 5.831598 7.458267 9.577005 8.953736 41 42 43 41 H 0.000000 42 H 6.419235 0.000000 43 H 6.613939 1.772826 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): 0.3497767 0.0572788 0.0542310 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 2810.4308350085 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.036355 -0.008518 0.003983 Rot= 0.999998 -0.000178 0.000031 -0.001807 Ang= -0.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3212 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2577 1218. EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00983 SCF Done: E(RM06L) = -1754.61533300 A.U. after 25 cycles NFock= 25 Conv=0.44D-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 0.000368047 -0.000610728 -0.002304326 2 9 -0.000274085 0.001512522 0.001568048 3 9 0.003684984 0.005374751 -0.003552432 4 8 0.004333619 0.000835073 -0.000383352 5 1 -0.004840473 0.000582868 -0.001071966 6 7 -0.000294789 -0.001624516 0.001278639 7 7 -0.000865512 0.003092818 0.001797426 8 7 0.000888178 0.002856385 -0.000702391 9 7 -0.000370116 -0.001767952 0.001753125 10 7 0.000256707 -0.000001974 -0.001303675 11 6 -0.000842926 -0.004072443 0.006048262 12 6 0.001796303 0.001644089 -0.005944111 13 6 -0.001857353 -0.000628550 -0.004552348 14 6 -0.002431909 0.002546580 0.000119996 15 6 0.000624274 0.001574216 0.001577902 16 6 -0.000528796 0.000857970 0.000274492 17 6 0.000544141 0.000834094 -0.001690468 18 6 0.001235495 -0.001810582 0.000596473 19 6 -0.001040395 -0.002866331 -0.001289337 20 6 -0.000374966 -0.001585976 -0.000298262 21 6 -0.000480743 -0.003585095 0.004523064 22 6 0.001801952 0.001080319 -0.002713063 23 6 -0.000347287 0.001767449 0.001803531 24 6 -0.000357812 0.000078457 0.000374040 25 6 0.000120167 -0.000367686 -0.000420339 26 6 -0.000333376 0.003576825 -0.000099593 27 6 0.000129996 0.002596650 -0.002061841 28 6 -0.000127240 0.000564903 0.000314468 29 6 0.000396749 -0.003851860 0.000171368 30 6 0.000112623 -0.002182874 0.000403087 31 6 -0.000598680 -0.000073241 0.002939741 32 1 0.000103126 0.000592514 -0.001154676 33 1 -0.000406657 -0.002289365 0.000351699 34 1 0.000447253 -0.002321784 0.000228960 35 1 -0.000749163 0.000680911 -0.001067402 36 1 -0.000743338 -0.002452573 0.001404021 37 1 -0.000365907 -0.001306095 0.001630511 38 1 0.000403734 -0.002405960 -0.000706762 39 1 -0.000303988 -0.000862532 0.002068853 40 1 -0.000364081 0.001783234 0.000828903 41 1 0.000318277 0.000785932 -0.002120750 42 1 0.000054454 0.003012261 -0.000310372 43 1 0.001279514 -0.001562706 0.001690858 ------------------------------------------------------------------- Cartesian Forces: Max 0.006048262 RMS 0.001924372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014474754 RMS 0.002380074 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.21D-03 DEPred=-9.06D-04 R=-2.44D+00 Trust test=-2.44D+00 RLast= 4.44D-01 DXMaxT set to 2.37D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00946 0.01096 0.01164 0.01218 Eigenvalues --- 0.01389 0.01434 0.01488 0.01570 0.01681 Eigenvalues --- 0.01753 0.01768 0.01801 0.01828 0.01922 Eigenvalues --- 0.02011 0.02044 0.02050 0.02121 0.02122 Eigenvalues --- 0.02130 0.02164 0.02171 0.02171 0.02180 Eigenvalues --- 0.02198 0.02208 0.02209 0.02212 0.02262 Eigenvalues --- 0.02283 0.02322 0.02420 0.02439 0.02474 Eigenvalues --- 0.02517 0.03066 0.04456 0.05503 0.06578 Eigenvalues --- 0.06964 0.07350 0.09241 0.12427 0.12809 Eigenvalues --- 0.15990 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16104 Eigenvalues --- 0.16438 0.17376 0.18897 0.22003 0.22033 Eigenvalues --- 0.22122 0.22972 0.23477 0.23517 0.23649 Eigenvalues --- 0.23738 0.24070 0.24645 0.24856 0.24957 Eigenvalues --- 0.24961 0.24992 0.24998 0.24999 0.25000 Eigenvalues --- 0.26378 0.26416 0.26893 0.27746 0.32886 Eigenvalues --- 0.34190 0.34331 0.34758 0.34838 0.35040 Eigenvalues --- 0.35136 0.35148 0.35171 0.35304 0.35406 Eigenvalues --- 0.35590 0.35606 0.35768 0.36263 0.37785 Eigenvalues --- 0.39534 0.41382 0.41448 0.41790 0.42313 Eigenvalues --- 0.43437 0.43987 0.44232 0.45131 0.45341 Eigenvalues --- 0.46117 0.46474 0.46665 0.46980 0.48083 Eigenvalues --- 0.48461 0.48726 0.50444 0.51237 0.51772 Eigenvalues --- 0.53136 0.53600 0.53805 0.55013 0.56194 Eigenvalues --- 0.58519 0.62399 1.22450 RFO step: Lambda=-4.45968613D-04 EMin= 2.30980532D-03 Quartic linear search produced a step of -0.78288. Iteration 1 RMS(Cart)= 0.09100044 RMS(Int)= 0.00406452 Iteration 2 RMS(Cart)= 0.00681405 RMS(Int)= 0.00003114 Iteration 3 RMS(Cart)= 0.00003494 RMS(Int)= 0.00002617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36959 0.00107 0.01015 -0.00648 0.00366 3.37325 R2 3.17902 0.00342 0.01676 -0.00803 0.00873 3.18775 R3 2.55932 -0.00188 -0.01007 0.00583 -0.00423 2.55509 R4 2.59629 0.00168 -0.01285 0.01056 -0.00229 2.59400 R5 1.81892 0.00458 0.00724 -0.00137 0.00586 1.82478 R6 2.67446 -0.00123 0.00785 -0.00818 -0.00034 2.67413 R7 2.57326 -0.00069 -0.00089 0.00000 -0.00088 2.57238 R8 2.50630 -0.00456 -0.00624 -0.00020 -0.00644 2.49986 R9 2.57562 -0.00265 0.00084 -0.00401 -0.00317 2.57245 R10 2.50410 0.00002 -0.00103 0.00069 -0.00033 2.50377 R11 2.54586 0.00295 0.00530 -0.00065 0.00463 2.55049 R12 2.73188 -0.00152 -0.00500 0.00156 -0.00344 2.72844 R13 2.53972 0.00143 -0.00375 0.00418 0.00043 2.54015 R14 2.53708 0.00004 0.00397 -0.00269 0.00128 2.53836 R15 2.21003 -0.00126 -0.00090 0.00016 -0.00073 2.20930 R16 2.03949 0.00130 0.00347 -0.00108 0.00239 2.04188 R17 2.03515 0.00218 0.00492 -0.00067 0.00424 2.03940 R18 2.93089 0.00022 -0.00204 0.00165 -0.00039 2.93050 R19 2.05064 0.00281 0.00519 -0.00133 0.00386 2.05449 R20 2.05747 0.00263 0.00605 -0.00046 0.00559 2.06306 R21 2.95655 0.00190 -0.00078 0.00026 -0.00052 2.95603 R22 2.78706 0.00334 0.00075 0.00109 0.00184 2.78891 R23 2.63514 0.00176 0.00095 0.00156 0.00254 2.63769 R24 2.63779 0.00353 0.00045 -0.00042 -0.00000 2.63779 R25 2.62247 -0.00018 0.00116 -0.00093 0.00029 2.62276 R26 2.04194 0.00233 0.00406 -0.00047 0.00359 2.04553 R27 2.64222 -0.00381 0.00150 -0.00521 -0.00368 2.63853 R28 2.61541 -0.00183 -0.01352 0.00858 -0.00497 2.61044 R29 2.05462 0.00147 0.00206 0.00059 0.00265 2.05727 R30 2.59042 0.00082 -0.00603 0.00512 -0.00097 2.58945 R31 2.60600 0.00093 0.00355 -0.00144 0.00211 2.60810 R32 2.04800 -0.00227 0.00177 -0.00086 0.00091 2.04891 R33 2.65587 -0.00082 -0.00870 0.00545 -0.00324 2.65263 R34 2.03859 0.00203 0.00399 -0.00004 0.00395 2.04254 R35 2.76916 -0.00013 0.00037 -0.00048 -0.00011 2.76905 R36 2.65253 -0.00064 -0.00104 0.00006 -0.00098 2.65155 R37 2.65446 -0.00156 -0.00106 -0.00119 -0.00225 2.65221 R38 2.61507 0.00129 0.00019 0.00142 0.00161 2.61668 R39 2.04306 0.00252 0.00589 -0.00077 0.00512 2.04818 R40 2.65387 -0.00116 -0.00061 -0.00099 -0.00160 2.65227 R41 2.04299 0.00215 0.00491 -0.00056 0.00435 2.04735 R42 2.65480 -0.00063 -0.00113 0.00011 -0.00102 2.65378 R43 2.68890 0.00155 0.00183 0.00062 0.00244 2.69134 R44 2.61274 0.00161 0.00110 0.00110 0.00220 2.61494 R45 2.04392 0.00193 0.00469 -0.00074 0.00395 2.04787 R46 2.04346 0.00215 0.00433 -0.00006 0.00427 2.04773 A1 1.54790 0.00077 -0.00166 0.00333 0.00164 1.54954 A2 1.91293 -0.00278 -0.01529 0.00305 -0.01225 1.90069 A3 1.78757 -0.00206 -0.00074 -0.00740 -0.00814 1.77944 A4 1.78189 -0.00343 -0.00161 -0.00899 -0.01061 1.77128 A5 1.91485 0.00113 -0.00213 0.00586 0.00374 1.91859 A6 2.11400 -0.00253 -0.00709 -0.00080 -0.00786 2.10614 A7 2.24725 0.00140 0.00766 -0.00401 0.00370 2.25095 A8 1.94624 0.00214 0.00449 0.00105 0.00552 1.95177 A9 2.01298 0.00379 0.00284 0.00974 0.01259 2.02557 A10 2.15143 -0.00189 -0.00193 -0.00435 -0.00628 2.14516 A11 2.11868 -0.00190 -0.00088 -0.00543 -0.00631 2.11237 A12 1.92737 0.00057 0.00162 0.00074 0.00234 1.92971 A13 2.22420 -0.00113 -0.00368 -0.00129 -0.00496 2.21924 A14 2.13155 0.00056 0.00211 0.00051 0.00263 2.13418 A15 1.93859 0.00255 0.00682 -0.00342 0.00338 1.94197 A16 1.88915 -0.00116 -0.00453 -0.00205 -0.00660 1.88255 A17 1.90808 -0.00046 0.00244 0.00046 0.00289 1.91097 A18 1.93548 -0.00131 -0.00466 -0.00032 -0.00499 1.93049 A19 1.88514 -0.00028 -0.00214 0.00468 0.00255 1.88769 A20 1.90718 0.00066 0.00218 0.00072 0.00291 1.91010 A21 1.81505 0.00445 0.00077 0.00086 0.00163 1.81667 A22 1.95274 -0.00413 -0.00916 -0.00222 -0.01134 1.94141 A23 1.97057 -0.00499 -0.00949 -0.00294 -0.01238 1.95819 A24 1.90362 -0.00458 -0.00373 0.00137 -0.00237 1.90125 A25 1.92057 -0.00064 0.01415 -0.00568 0.00843 1.92900 A26 1.89922 0.00937 0.00745 0.00811 0.01558 1.91480 A27 2.09118 -0.01209 -0.00232 -0.00546 -0.00776 2.08342 A28 2.12368 0.01447 -0.00510 0.01180 0.00671 2.13039 A29 2.06399 -0.00250 0.00577 -0.00629 -0.00050 2.06349 A30 2.07408 0.00254 0.00655 -0.00207 0.00462 2.07870 A31 2.12327 -0.00175 -0.00177 0.00156 -0.00020 2.12307 A32 2.08515 -0.00076 -0.00553 0.00093 -0.00459 2.08056 A33 2.06220 0.00098 0.00501 -0.00149 0.00347 2.06568 A34 2.09010 -0.00085 -0.00028 -0.00149 -0.00182 2.08828 A35 2.13064 -0.00015 -0.00499 0.00287 -0.00206 2.12858 A36 2.07163 -0.00095 -0.01622 0.00988 -0.00634 2.06529 A37 2.06520 0.00050 0.00926 -0.00591 0.00337 2.06857 A38 2.14586 0.00046 0.00672 -0.00387 0.00286 2.14872 A39 2.08062 0.00392 0.03695 -0.02184 0.01498 2.09560 A40 2.04995 0.00796 0.01236 -0.00396 0.00847 2.05842 A41 2.08885 -0.00518 0.01514 -0.01355 0.00167 2.09052 A42 2.14387 -0.00290 -0.02859 0.01752 -0.01113 2.13274 A43 2.23567 -0.00321 -0.00075 -0.00243 -0.00317 2.23250 A44 2.04067 0.00346 0.00398 -0.00064 0.00335 2.04402 A45 2.00638 -0.00025 -0.00303 0.00293 -0.00009 2.00629 A46 1.97319 -0.00211 -0.00326 -0.00170 -0.00496 1.96822 A47 2.18457 0.00075 -0.00051 0.00095 0.00046 2.18503 A48 2.12324 0.00139 0.00428 0.00058 0.00487 2.12811 A49 1.95511 -0.00064 -0.00191 0.00001 -0.00190 1.95321 A50 2.09252 0.00093 0.00338 -0.00010 0.00329 2.09581 A51 2.23556 -0.00029 -0.00154 0.00012 -0.00141 2.23415 A52 2.00216 -0.00017 0.00220 -0.00251 -0.00032 2.00184 A53 2.10244 -0.00057 -0.00591 0.00385 -0.00206 2.10038 A54 2.17858 0.00074 0.00371 -0.00135 0.00235 2.18093 A55 2.11360 0.00169 0.00485 -0.00009 0.00476 2.11836 A56 2.08825 -0.00083 -0.00118 -0.00076 -0.00195 2.08630 A57 2.08133 -0.00086 -0.00366 0.00085 -0.00281 2.07852 A58 2.10472 0.00060 0.00237 -0.00051 0.00187 2.10658 A59 2.10773 -0.00067 -0.00366 0.00092 -0.00275 2.10498 A60 2.07073 0.00007 0.00129 -0.00041 0.00088 2.07161 A61 2.08733 0.00068 0.00269 -0.00056 0.00212 2.08945 A62 2.09790 0.00038 0.00221 -0.00005 0.00216 2.10006 A63 2.09796 -0.00106 -0.00489 0.00061 -0.00429 2.09367 A64 2.10056 -0.00163 -0.00616 0.00110 -0.00506 2.09550 A65 2.09152 0.00044 0.00195 -0.00006 0.00189 2.09341 A66 2.09111 0.00119 0.00421 -0.00104 0.00317 2.09428 A67 2.08496 0.00121 0.00460 -0.00073 0.00386 2.08882 A68 2.09736 -0.00115 -0.00511 0.00066 -0.00445 2.09291 A69 2.10087 -0.00005 0.00051 0.00007 0.00058 2.10145 A70 2.10749 0.00001 0.00016 -0.00015 0.00001 2.10750 A71 2.08194 -0.00080 -0.00531 0.00149 -0.00383 2.07812 A72 2.09375 0.00079 0.00515 -0.00133 0.00381 2.09757 A73 3.13192 0.00094 0.01039 -0.00962 0.00077 3.13269 A74 3.14160 0.00001 0.00038 -0.00099 -0.00061 3.14099 D1 -0.01228 -0.00005 -0.00850 0.02302 0.01449 0.00221 D2 3.05899 0.00041 0.00050 0.02033 0.02080 3.07979 D3 0.00225 0.00012 0.00952 -0.02403 -0.01455 -0.01229 D4 -3.14096 -0.00008 0.00043 -0.00729 -0.00684 3.13539 D5 -3.01133 0.00213 0.01398 -0.00145 0.01253 -2.99880 D6 -0.95920 -0.00272 0.00559 -0.00042 0.00515 -0.95405 D7 1.19046 0.00273 0.00145 0.00639 0.00784 1.19830 D8 0.00405 -0.00006 -0.00244 0.00660 0.00415 0.00820 D9 3.13140 0.00015 0.00067 0.00405 0.00472 3.13612 D10 -0.01144 0.00001 0.00067 -0.00531 -0.00461 -0.01604 D11 -3.14092 -0.00017 -0.00424 -0.00180 -0.00601 3.13626 D12 -0.01167 -0.00009 -0.00241 0.00127 -0.00116 -0.01283 D13 -3.03630 -0.00024 0.00889 -0.00712 0.00186 -3.03444 D14 0.00468 0.00011 0.00308 -0.00499 -0.00190 0.00278 D15 -3.12296 -0.00010 0.00004 -0.00250 -0.00245 -3.12541 D16 0.01531 0.00009 0.00115 0.00282 0.00399 0.01930 D17 -3.13764 0.00025 0.00574 -0.00049 0.00525 -3.13239 D18 3.02844 -0.00008 -0.01281 0.01240 -0.00035 3.02809 D19 -0.12451 0.00008 -0.00822 0.00909 0.00091 -0.12360 D20 1.74420 -0.00069 -0.01925 0.00543 -0.01381 1.73038 D21 -0.38452 0.00009 -0.01473 0.00934 -0.00540 -0.38992 D22 -2.46038 0.00024 -0.01609 0.00940 -0.00670 -2.46708 D23 -1.25605 -0.00078 -0.00444 -0.00549 -0.00992 -1.26597 D24 2.89842 0.00001 0.00008 -0.00158 -0.00150 2.89692 D25 0.82256 0.00016 -0.00128 -0.00152 -0.00280 0.81976 D26 0.01908 0.00001 0.00498 -0.01505 -0.01010 0.00898 D27 -3.05499 -0.00041 -0.00348 -0.01249 -0.01600 -3.07099 D28 -0.01765 0.00006 0.00239 -0.00360 -0.00122 -0.01886 D29 3.12662 0.00012 0.00202 0.00291 0.00491 3.13154 D30 1.18464 0.00018 -0.00501 0.03041 0.02541 1.21006 D31 -0.90121 0.00479 0.00698 0.03187 0.03884 -0.86237 D32 -2.98337 -0.00347 -0.00849 0.02453 0.01604 -2.96734 D33 -2.99703 -0.00045 -0.00933 0.02531 0.01600 -2.98102 D34 1.20030 0.00415 0.00266 0.02677 0.02943 1.22973 D35 -0.88186 -0.00411 -0.01281 0.01943 0.00663 -0.87523 D36 -0.90766 -0.00059 -0.01074 0.02893 0.01820 -0.88947 D37 -2.99352 0.00401 0.00125 0.03039 0.03163 -2.96189 D38 1.20750 -0.00425 -0.01422 0.02305 0.00882 1.21632 D39 -0.20422 0.00245 0.12210 0.00051 0.12258 -0.08163 D40 3.03902 0.00391 0.13909 0.00024 0.13936 -3.10480 D41 1.79407 0.00280 0.11577 0.00113 0.11684 1.91092 D42 -1.24587 0.00426 0.13275 0.00086 0.13362 -1.11225 D43 -2.39373 0.00489 0.13527 -0.00011 0.13514 -2.25859 D44 0.84951 0.00635 0.15225 -0.00039 0.15192 1.00143 D45 0.19915 0.00155 0.01247 -0.00278 0.00972 0.20887 D46 -2.97728 0.00161 0.02122 -0.00778 0.01345 -2.96382 D47 -1.82010 -0.00055 0.00827 0.00159 0.00986 -1.81024 D48 1.28665 -0.00048 0.01702 -0.00341 0.01360 1.30025 D49 2.37824 -0.00030 -0.00051 -0.00164 -0.00215 2.37609 D50 -0.79819 -0.00023 0.00824 -0.00664 0.00158 -0.79661 D51 -3.05465 -0.00052 0.01101 -0.00306 0.00790 -3.04675 D52 0.04694 0.00014 -0.00636 0.00937 0.00297 0.04991 D53 -0.01125 -0.00092 -0.00614 -0.00174 -0.00780 -0.01905 D54 3.09034 -0.00026 -0.02351 0.01068 -0.01273 3.07761 D55 -0.02509 0.00290 0.01565 0.00015 0.01582 -0.00927 D56 3.08172 -0.00131 -0.00867 0.00004 -0.00865 3.07307 D57 -3.06657 0.00490 0.03292 -0.00015 0.03283 -3.03373 D58 0.04025 0.00069 0.00860 -0.00025 0.00836 0.04861 D59 3.12873 0.00096 0.00779 0.00832 0.01613 -3.13833 D60 -0.03627 0.00026 -0.00210 0.00291 0.00082 -0.03545 D61 0.02625 0.00034 0.02465 -0.00384 0.02084 0.04709 D62 -3.13875 -0.00036 0.01476 -0.00926 0.00553 -3.13321 D63 -3.10953 -0.00018 -0.00350 -0.00666 -0.01013 -3.11966 D64 0.06475 -0.00051 0.00348 -0.01011 -0.00662 0.05814 D65 0.05584 0.00050 0.00644 -0.00116 0.00530 0.06113 D66 -3.05307 0.00017 0.01342 -0.00461 0.00881 -3.04425 D67 -0.02674 -0.00069 -0.00377 -0.00102 -0.00478 -0.03152 D68 3.08056 -0.00034 -0.01107 0.00258 -0.00847 3.07209 D69 3.08523 -0.00400 -0.02874 0.00175 -0.02690 3.05833 D70 -0.02084 0.00005 -0.00374 0.00166 -0.00211 -0.02296 D71 0.03248 0.00008 0.00210 0.00296 0.00507 0.03755 D72 3.09806 0.00045 0.01157 -0.00003 0.01154 3.10960 D73 -3.07485 -0.00005 -0.00659 0.00794 0.00134 -3.07351 D74 -0.00927 0.00032 0.00288 0.00494 0.00781 -0.00146 D75 0.00824 -0.00014 -0.00917 0.02163 0.01247 0.02071 D76 -3.13616 -0.00020 -0.00879 0.01481 0.00600 -3.13016 D77 -3.13157 0.00007 0.00079 0.00319 0.00400 -3.12757 D78 0.00722 0.00002 0.00117 -0.00364 -0.00247 0.00475 D79 -3.10785 0.00002 -0.00373 0.00186 -0.00186 -3.10972 D80 0.02919 0.00007 -0.00228 0.00220 -0.00009 0.02910 D81 0.03670 0.00008 -0.00413 0.00907 0.00494 0.04164 D82 -3.10944 0.00013 -0.00269 0.00940 0.00671 -3.10273 D83 3.13766 0.00006 0.00194 -0.00009 0.00185 3.13952 D84 0.00038 0.00005 0.00134 0.00014 0.00148 0.00186 D85 0.00061 0.00002 0.00050 -0.00042 0.00008 0.00069 D86 -3.13667 -0.00000 -0.00010 -0.00019 -0.00029 -3.13696 D87 -3.13773 -0.00007 -0.00172 -0.00040 -0.00212 -3.13985 D88 0.00329 -0.00004 -0.00166 0.00034 -0.00132 0.00197 D89 -0.00060 -0.00002 -0.00029 -0.00008 -0.00037 -0.00098 D90 3.14041 0.00002 -0.00023 0.00067 0.00043 3.14084 D91 -0.00052 0.00001 -0.00019 0.00053 0.00034 -0.00018 D92 -3.14020 -0.00002 -0.00040 0.00015 -0.00025 -3.14045 D93 3.13685 0.00002 0.00039 0.00031 0.00070 3.13755 D94 -0.00283 0.00000 0.00018 -0.00007 0.00011 -0.00272 D95 0.00042 -0.00002 -0.00034 -0.00015 -0.00049 -0.00007 D96 -3.13966 -0.00004 -0.00063 -0.00020 -0.00083 -3.14049 D97 3.14010 -0.00000 -0.00012 0.00023 0.00010 3.14021 D98 0.00002 -0.00001 -0.00041 0.00018 -0.00024 -0.00021 D99 -0.00041 0.00002 0.00054 -0.00034 0.00020 -0.00021 D100 -3.14095 -0.00001 0.00009 -0.00042 -0.00033 -3.14129 D101 3.13967 0.00003 0.00083 -0.00029 0.00054 3.14021 D102 -0.00088 -0.00000 0.00038 -0.00037 0.00001 -0.00087 D103 0.00051 0.00000 -0.00022 0.00045 0.00023 0.00074 D104 -3.14050 -0.00003 -0.00028 -0.00030 -0.00058 -3.14108 D105 3.14105 0.00003 0.00023 0.00053 0.00076 -3.14137 D106 0.00004 -0.00000 0.00017 -0.00022 -0.00005 -0.00001 Item Value Threshold Converged? Maximum Force 0.014475 0.000002 NO RMS Force 0.002380 0.000001 NO Maximum Displacement 0.589053 0.000006 NO RMS Displacement 0.092855 0.000004 NO Predicted change in Energy=-5.478907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180556 5.362455 7.779907 2 9 0 0.044882 7.321548 1.071367 3 9 0 2.814545 10.181402 4.795982 4 8 0 2.567786 5.935066 5.059522 5 1 0 1.620485 5.747925 5.066167 6 7 0 4.941329 6.208192 1.639964 7 7 0 4.809774 8.242709 2.657972 8 7 0 4.640429 7.235711 3.558174 9 7 0 1.776221 7.743616 8.788476 10 7 0 0.097302 9.085087 16.089642 11 6 0 4.986815 7.564514 1.533623 12 6 0 4.708078 6.042277 2.931492 13 6 0 4.280708 7.523716 4.926492 14 6 0 2.759503 7.333492 5.160131 15 6 0 1.975039 8.094836 4.041248 16 6 0 1.298174 7.365461 3.062405 17 6 0 0.699846 8.042674 2.009000 18 6 0 0.718702 9.435978 1.920288 19 6 0 1.418050 10.144465 2.877987 20 6 0 2.040236 9.482377 3.903750 21 6 0 2.370116 7.855777 6.484388 22 6 0 2.085930 7.138577 7.628799 23 6 0 1.791143 5.516766 9.413959 24 6 0 1.623121 6.859282 9.787884 25 6 0 1.294990 7.319542 11.139788 26 6 0 1.167440 6.418124 12.207484 27 6 0 0.859306 6.868668 13.480049 28 6 0 0.672509 8.241244 13.705908 29 6 0 0.798053 9.152322 12.644641 30 6 0 1.106638 8.689876 11.377470 31 6 0 0.356766 8.710073 15.013135 32 1 0 5.168394 8.074272 0.598372 33 1 0 4.591367 5.107435 3.457921 34 1 0 1.263517 6.283756 3.082610 35 1 0 0.154372 9.913639 1.121194 36 1 0 2.322178 8.933177 6.596076 37 1 0 1.705441 4.636923 10.035895 38 1 0 1.311926 5.355180 12.052545 39 1 0 0.763315 6.167406 14.300289 40 1 0 0.653600 10.211626 12.821794 41 1 0 1.205924 9.385761 10.552785 42 1 0 4.575556 8.548093 5.140272 43 1 0 4.814937 6.844976 5.594154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.307781 0.000000 3 F 5.703333 5.451840 0.000000 4 O 2.806835 4.918614 4.261656 0.000000 5 H 2.797615 4.573538 4.599403 0.965633 0.000000 6 N 6.784987 5.053520 5.501824 4.171533 4.793613 7 N 6.437613 5.105884 3.508640 4.014868 4.711148 8 N 5.232886 5.225957 3.680098 2.870813 3.688850 9 N 2.617370 7.920193 4.791756 4.219304 4.226420 10 N 9.340751 15.121554 11.667564 11.734115 11.617820 11 C 7.193068 4.969448 4.712733 4.575890 5.206827 12 C 5.509778 5.180926 4.918755 3.020075 3.765197 13 C 4.150140 5.731064 3.038086 2.340001 3.201520 14 C 3.329173 4.907882 2.871624 1.415087 1.954537 15 C 4.635268 3.625421 2.372373 2.460251 2.585374 16 C 5.200525 2.353063 3.637883 2.765217 2.595259 17 C 6.532951 1.352093 4.100413 4.151735 3.931886 18 C 7.284624 2.376029 3.635634 5.052750 4.930670 19 C 6.890417 3.621923 2.372818 4.878527 4.915148 20 C 5.658449 4.083260 1.372687 3.767961 3.933642 21 C 2.816195 5.915481 2.908052 2.399676 2.648837 22 C 1.785048 6.870172 4.220725 2.877813 2.952564 23 C 1.686884 8.712377 6.643184 4.442890 4.357276 24 C 2.565774 8.870299 6.113514 4.909579 4.850745 25 C 3.987884 10.145732 7.123424 6.364465 6.282102 26 C 4.663076 11.228955 8.473817 7.299841 7.186990 27 C 6.042019 12.443624 9.497904 8.642672 8.522257 28 C 6.758633 12.683509 9.366927 9.147160 9.042148 29 C 6.319814 11.741366 8.168641 8.427142 8.348628 30 C 5.016721 10.450618 6.961148 7.045594 6.982239 31 C 8.176328 14.014214 10.611112 10.567104 10.455309 32 H 8.237450 5.200067 5.253622 5.589385 6.161229 33 H 4.955463 5.591822 5.540095 2.710162 3.438434 34 H 4.873844 2.570444 4.531333 2.393926 2.085435 35 H 8.316078 2.594880 4.544479 6.096232 5.921611 36 H 3.764515 6.189171 2.245179 3.377868 3.602614 37 H 2.416943 9.504075 7.708959 5.214701 5.093107 38 H 4.360046 11.227568 8.843528 7.128522 7.004208 39 H 6.721004 13.298593 10.519105 9.418167 9.283303 40 H 7.160075 12.115924 8.311693 9.066749 9.000513 41 H 4.982545 9.772732 6.030049 6.628567 6.596112 42 H 4.780375 6.211877 2.426396 3.296296 4.071717 43 H 3.730328 6.590611 3.971195 2.482630 3.418599 6 7 8 9 10 6 N 0.000000 7 N 2.278796 0.000000 8 N 2.196786 1.361281 0.000000 9 N 7.967225 6.858179 5.984790 0.000000 10 N 15.509169 14.259268 13.457261 7.610869 0.000000 11 C 1.361245 1.324936 2.080121 7.935546 15.430397 12 C 1.322868 2.219698 1.349664 6.767171 14.270769 13 C 3.601152 2.437836 1.443829 4.608224 12.023089 14 C 4.291649 3.360221 2.472592 3.781525 11.384621 15 C 4.257285 3.157695 2.841788 4.764353 12.233981 16 C 4.078627 3.642041 3.381315 5.758421 13.195003 17 C 4.635914 4.165656 4.310374 6.870904 14.132026 18 C 5.322384 4.324921 4.785790 7.152233 14.187313 19 C 5.425905 3.894723 4.393999 6.389542 13.319703 20 C 4.925582 3.280103 3.453684 5.191680 12.346206 21 C 5.726615 4.554459 3.755200 2.382040 9.946747 22 C 6.699632 5.774734 4.806754 1.344189 8.906706 23 C 8.416457 7.885826 6.735237 2.313075 7.756723 24 C 8.821736 7.931221 6.932181 1.343243 6.855252 25 C 10.236091 9.227521 8.287331 2.437230 5.390052 26 C 11.223137 10.382142 9.356317 3.717144 4.830014 27 C 12.541402 11.602220 10.624274 4.859745 3.507583 28 C 12.959288 11.797197 10.942212 5.064282 2.593283 29 C 12.121781 10.800688 10.049933 4.220341 3.516191 30 C 10.755587 9.483818 8.703084 2.836660 4.835237 31 C 14.356857 13.141452 12.318265 6.457188 1.169112 32 H 2.149123 2.097364 3.121275 8.870963 16.331478 33 H 2.153859 3.243080 2.131201 6.579462 13.984945 34 H 3.951359 4.073543 3.540609 5.911934 13.356287 35 H 6.075724 5.179427 5.764970 8.131827 14.991471 36 H 6.232860 4.708879 4.181450 2.553379 9.751971 37 H 9.134086 8.779084 7.571574 3.348523 7.682455 38 H 11.059930 10.432198 9.315023 4.071159 5.629002 39 H 13.331965 12.498970 11.470236 5.821555 3.486864 40 H 12.627170 11.155881 10.515014 4.859938 3.501055 41 H 10.172934 8.753421 8.083510 2.476825 5.654752 42 H 4.226238 2.511957 2.056597 4.668281 11.841951 43 H 4.007130 3.251899 2.080467 4.499449 11.723030 11 12 13 14 15 11 C 0.000000 12 C 2.085411 0.000000 13 C 3.465807 2.521375 0.000000 14 C 4.262142 3.229708 1.550754 0.000000 15 C 3.954772 3.593613 2.534945 1.564265 0.000000 16 C 3.997858 3.659973 3.520707 2.556747 1.395803 17 C 4.339669 4.573675 4.647974 3.830764 2.399765 18 C 4.676395 5.334310 5.038045 4.368283 2.806335 19 C 4.604296 5.258811 4.388566 3.861249 2.421651 20 C 4.240050 4.460600 3.146756 2.591051 1.395861 21 C 5.607318 4.623626 2.487502 1.475825 2.486397 22 C 6.763706 5.490194 3.502548 2.566323 3.714464 23 C 8.746730 7.127906 5.510276 4.725809 5.962070 24 C 8.941175 7.562709 5.580087 4.788772 5.888485 25 C 10.294076 8.980908 6.896466 6.156402 7.173062 26 C 11.394435 9.935865 7.995475 7.282702 8.375619 27 C 12.658500 11.259130 9.235714 8.546803 9.583283 28 C 12.931966 11.713638 9.519039 8.843634 9.753137 29 C 11.980050 10.922726 8.622707 7.948165 8.747683 30 C 10.640655 9.555872 7.283527 6.574728 7.411366 31 C 14.298493 13.115531 10.887843 10.234736 11.107639 32 H 1.080518 3.127994 4.452384 5.211637 4.695885 33 H 3.145877 1.079203 2.844578 3.347921 4.013727 34 H 4.231152 3.456320 3.747112 2.766950 2.169161 35 H 5.388969 6.245067 6.100712 5.454986 3.892248 36 H 5.882343 5.242042 2.934269 2.193669 2.711175 37 H 9.572191 7.839860 6.408711 5.670592 6.925723 38 H 11.359299 9.757026 8.018531 7.315365 8.492721 39 H 13.519528 12.034382 10.103450 9.427991 10.508624 40 H 12.377672 11.473462 9.094865 8.451009 9.128252 41 H 9.947732 9.029290 6.676577 5.975461 6.682675 42 H 3.760915 3.342961 1.087192 2.184880 2.859368 43 H 4.127371 2.783077 1.091723 2.156811 3.469681 16 17 18 19 20 16 C 0.000000 17 C 1.387904 0.000000 18 C 2.434596 1.396252 0.000000 19 C 2.787694 2.385054 1.381387 0.000000 20 C 2.395798 2.731203 2.383847 1.370279 0.000000 21 C 3.619314 4.780569 5.104431 4.376146 3.068280 22 C 4.639395 5.858392 6.303527 5.661416 4.401304 23 C 6.633470 7.899656 8.524403 8.017089 6.793418 24 C 6.752323 7.922367 8.328049 7.653833 6.455823 25 C 8.077514 9.178694 9.476845 8.732279 7.589038 26 C 9.194945 10.337645 10.730108 10.049276 8.894011 27 C 10.438712 11.532072 11.842252 11.110660 9.996578 28 C 10.697785 11.698626 11.846112 11.019163 9.974638 29 C 9.760238 10.693823 10.728398 9.836477 8.834882 30 C 8.422058 9.399606 9.494496 8.628674 7.573385 31 C 12.062926 13.025769 13.117949 12.265628 11.262725 32 H 4.642465 4.686021 4.837507 4.852569 4.763786 33 H 4.012511 5.085169 6.008173 5.981466 5.084009 34 H 1.082449 2.136389 3.403575 3.869215 3.392454 35 H 3.401440 2.141553 1.088660 2.176347 3.388966 36 H 3.999143 4.946335 4.968595 4.013583 2.762197 37 H 7.499357 8.777324 9.479855 9.036108 7.822641 38 H 9.212167 10.414896 10.939262 10.349928 9.163354 39 H 11.314214 12.433682 12.804295 12.112583 10.986701 40 H 10.186353 11.028282 10.929259 9.973374 9.054616 41 H 7.758603 8.663502 8.646382 7.715125 6.701872 42 H 4.056770 5.008138 5.102153 4.199545 2.971485 43 H 4.364433 5.587646 6.081918 5.459215 4.184771 21 22 23 24 25 21 C 0.000000 22 C 1.380150 0.000000 23 C 3.793227 2.429808 0.000000 24 C 3.530451 2.225724 1.403710 0.000000 25 C 4.807930 3.603524 2.544535 1.465317 0.000000 26 C 6.022218 4.725150 3.000873 2.501346 1.403138 27 C 7.224694 5.984529 4.385094 3.770356 2.422793 28 C 7.428379 6.336000 5.205282 4.261971 2.796782 29 C 6.488539 5.556301 4.963951 3.754975 2.422935 30 C 5.121948 4.173497 3.793752 2.478833 1.403490 31 C 8.804711 7.745194 6.603441 5.686153 4.220979 32 H 6.520988 7.733306 9.780656 9.924328 11.255858 33 H 4.652616 5.272473 6.594179 7.207488 8.647000 34 H 3.907417 4.698395 6.399425 6.739528 8.123544 35 H 6.156962 7.333540 9.527931 9.305796 10.411656 36 H 1.084235 2.083968 4.460306 3.870059 4.929935 37 H 4.839010 3.492443 1.080867 2.237669 2.929760 38 H 6.194927 4.832092 2.686614 2.736394 2.166132 39 H 8.156023 6.870318 5.035473 4.645402 3.405710 40 H 6.975612 6.201806 5.911773 4.624153 3.406564 41 H 4.499784 3.791299 4.075356 2.672494 2.149829 42 H 2.673932 3.791799 5.933489 5.759275 6.947348 43 H 2.791304 3.416645 5.049592 5.270224 6.585537 26 27 28 29 30 26 C 0.000000 27 C 1.384686 0.000000 28 C 2.411223 1.403521 0.000000 29 C 2.793455 2.432434 1.404319 0.000000 30 C 2.419396 2.792635 2.410677 1.383765 0.000000 31 C 3.712398 2.448198 1.424197 2.449506 3.712247 32 H 12.390398 13.636690 13.858152 12.859809 11.535415 33 H 9.486624 10.838508 11.410498 10.730619 9.364640 34 H 9.126369 10.421720 10.818296 9.993887 8.638213 35 H 11.668366 12.747944 12.705921 11.566494 10.372831 36 H 6.256742 7.334254 7.331432 6.241484 4.939480 37 H 2.859706 4.190324 5.246625 5.293178 4.311011 38 H 1.083851 2.129149 3.387009 3.877232 3.408528 39 H 2.146161 1.083410 2.159245 3.413517 3.876029 40 H 3.877121 3.413354 2.159727 1.083686 2.146401 41 H 3.397996 3.876180 3.396562 2.143995 1.083613 42 H 8.130037 9.283472 9.417965 8.423193 7.138356 43 H 7.564560 8.822409 9.214653 8.436147 7.113500 31 32 33 34 35 31 C 0.000000 32 H 15.209912 0.000000 33 H 12.823175 4.160782 0.000000 34 H 12.208466 4.962404 3.549532 0.000000 35 H 13.945450 5.366287 6.945993 4.272401 0.000000 36 H 8.646358 6.694111 5.443670 4.525996 5.969508 37 H 6.571331 10.624230 7.198590 7.159297 10.474801 38 H 4.575230 12.388054 9.202373 9.018000 11.900165 39 H 2.671814 14.518381 11.547054 11.229428 13.714723 40 H 2.672967 13.204685 11.368416 10.519119 11.715036 41 H 4.590462 10.794051 8.949994 8.088836 9.504701 42 H 10.737684 4.604869 3.829971 4.508969 6.128995 43 H 10.586363 5.156931 2.762702 4.385818 7.151568 36 37 38 39 40 36 H 0.000000 37 H 5.538097 0.000000 38 H 6.602706 2.176608 0.000000 39 H 8.332733 4.627637 2.452149 0.000000 40 H 6.571008 6.320199 4.960867 4.307401 0.000000 41 H 4.135989 4.802931 4.301871 4.959586 2.476997 42 H 2.710234 6.892165 8.284050 10.203272 8.783784 43 H 3.402687 5.854360 7.496758 9.626605 8.993877 41 42 43 41 H 0.000000 42 H 6.430506 0.000000 43 H 6.638417 1.778741 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): 0.3461423 0.0568969 0.0543027 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 2809.4599412334 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.049580 -0.022115 0.012616 Rot= 0.999998 0.000340 -0.000155 -0.001933 Ang= 0.23 deg. B after Tr= 0.010723 -0.012702 0.008402 Rot= 1.000000 0.000514 -0.000169 -0.000025 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 908 542. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3229 1151. Error on total polarization charges = 0.00984 SCF Done: E(RM06L) = -1754.61773354 A.U. after 19 cycles NFock= 19 Conv=0.97D-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 -0.001223664 -0.000563360 -0.001057508 2 9 0.000263746 0.000533634 0.000395514 3 9 0.000668751 -0.001083611 0.001064538 4 8 0.001492790 -0.000755029 -0.000239090 5 1 -0.001396968 0.000051329 -0.000157243 6 7 -0.000842619 0.001258805 0.000682610 7 7 -0.000243679 -0.001427285 -0.000460453 8 7 -0.000036500 -0.000052518 0.002029061 9 7 -0.000371330 -0.000418650 0.000624733 10 7 0.000120553 0.000201521 -0.000567609 11 6 0.000741685 0.000193620 -0.001389407 12 6 0.000792966 0.000276407 -0.000234604 13 6 -0.000493901 0.000212299 -0.001308773 14 6 -0.000341808 0.000788358 -0.000599058 15 6 0.000395148 0.000609314 0.000814941 16 6 -0.000501244 0.000233986 0.000185916 17 6 -0.000164271 -0.000084313 -0.000262873 18 6 0.000328262 0.000012595 0.000066609 19 6 -0.000479292 -0.001454035 -0.000325833 20 6 0.000019593 -0.000180659 0.000157651 21 6 0.000045014 0.000024152 0.000290547 22 6 0.001049488 0.000511418 -0.000062741 23 6 0.001226666 0.000636018 0.000821134 24 6 -0.000791732 0.000137220 -0.000529259 25 6 -0.000044761 -0.000239010 -0.000179223 26 6 -0.000106709 0.001074333 0.000157521 27 6 0.000081956 0.000543544 -0.000803871 28 6 -0.000043687 0.000600976 -0.000011662 29 6 0.000205665 -0.001211454 -0.000177399 30 6 -0.000074023 -0.000231481 0.000339254 31 6 -0.000237176 -0.000510058 0.001067930 32 1 0.000159255 0.000293951 -0.000668597 33 1 -0.000172893 -0.000637879 0.000317726 34 1 0.000166612 -0.000451395 -0.000339728 35 1 -0.000174410 0.000235211 -0.000295178 36 1 -0.000165201 0.000815176 -0.000213740 37 1 -0.000039439 -0.000313910 0.000488989 38 1 0.000151400 -0.000698732 -0.000192481 39 1 -0.000084285 -0.000265113 0.000565773 40 1 -0.000107699 0.000536679 0.000228080 41 1 0.000096125 0.000179317 -0.000555604 42 1 0.000040821 0.001042767 -0.000166538 43 1 0.000090792 -0.000424137 0.000499943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029061 RMS 0.000613550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003315092 RMS 0.000559478 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.87D-04 DEPred=-5.48D-04 R= 3.41D-01 Trust test= 3.41D-01 RLast= 1.62D-01 DXMaxT set to 2.37D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00970 0.01090 0.01162 0.01214 Eigenvalues --- 0.01389 0.01457 0.01559 0.01587 0.01663 Eigenvalues --- 0.01753 0.01800 0.01801 0.01828 0.01984 Eigenvalues --- 0.02015 0.02044 0.02051 0.02121 0.02130 Eigenvalues --- 0.02148 0.02167 0.02172 0.02172 0.02180 Eigenvalues --- 0.02200 0.02209 0.02212 0.02233 0.02261 Eigenvalues --- 0.02293 0.02324 0.02441 0.02447 0.02478 Eigenvalues --- 0.02540 0.03073 0.04445 0.05494 0.06286 Eigenvalues --- 0.07153 0.07459 0.09290 0.12235 0.12798 Eigenvalues --- 0.15989 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16009 0.16158 Eigenvalues --- 0.16316 0.17319 0.19008 0.22003 0.22076 Eigenvalues --- 0.22176 0.22987 0.23474 0.23532 0.23661 Eigenvalues --- 0.23766 0.24102 0.24735 0.24877 0.24936 Eigenvalues --- 0.24983 0.24994 0.24998 0.24999 0.25263 Eigenvalues --- 0.26364 0.26744 0.26957 0.27755 0.34173 Eigenvalues --- 0.34208 0.34746 0.34830 0.34873 0.35039 Eigenvalues --- 0.35135 0.35156 0.35196 0.35314 0.35446 Eigenvalues --- 0.35588 0.35634 0.36238 0.36470 0.39477 Eigenvalues --- 0.39532 0.41335 0.41405 0.41737 0.42292 Eigenvalues --- 0.43352 0.44172 0.44894 0.45135 0.45410 Eigenvalues --- 0.46030 0.46667 0.46686 0.47617 0.48446 Eigenvalues --- 0.48656 0.50093 0.51195 0.51516 0.51680 Eigenvalues --- 0.53145 0.53752 0.54093 0.54958 0.56490 Eigenvalues --- 0.58449 0.62505 1.22491 RFO step: Lambda=-1.70140653D-04 EMin= 2.47564476D-03 Quartic linear search produced a step of -0.33856. Iteration 1 RMS(Cart)= 0.03006733 RMS(Int)= 0.00024917 Iteration 2 RMS(Cart)= 0.00051943 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37325 0.00046 0.00315 -0.00272 0.00043 3.37368 R2 3.18775 0.00099 0.00429 -0.00315 0.00114 3.18889 R3 2.55509 -0.00069 -0.00292 0.00271 -0.00021 2.55487 R4 2.59400 0.00052 -0.00478 0.00649 0.00171 2.59571 R5 1.82478 0.00136 0.00114 0.00045 0.00160 1.82638 R6 2.67413 0.00071 0.00351 -0.00353 -0.00002 2.67411 R7 2.57238 -0.00056 -0.00009 -0.00059 -0.00067 2.57171 R8 2.49986 0.00049 -0.00052 0.00061 0.00009 2.49995 R9 2.57245 0.00071 0.00144 -0.00126 0.00018 2.57262 R10 2.50377 0.00021 -0.00033 0.00060 0.00027 2.50403 R11 2.55049 -0.00000 0.00072 -0.00056 0.00016 2.55066 R12 2.72844 -0.00014 -0.00100 0.00081 -0.00019 2.72825 R13 2.54015 0.00020 -0.00177 0.00246 0.00069 2.54084 R14 2.53836 -0.00058 0.00128 -0.00217 -0.00088 2.53748 R15 2.20930 -0.00049 -0.00014 -0.00010 -0.00024 2.20906 R16 2.04188 0.00075 0.00069 0.00050 0.00119 2.04307 R17 2.03940 0.00072 0.00069 0.00061 0.00130 2.04070 R18 2.93050 0.00022 -0.00075 0.00138 0.00063 2.93113 R19 2.05449 0.00096 0.00094 0.00069 0.00163 2.05613 R20 2.06306 0.00061 0.00072 0.00053 0.00126 2.06431 R21 2.95603 -0.00209 -0.00016 -0.00430 -0.00446 2.95157 R22 2.78891 0.00057 -0.00030 0.00147 0.00117 2.79007 R23 2.63769 0.00034 -0.00045 0.00119 0.00075 2.63844 R24 2.63779 -0.00233 0.00019 -0.00316 -0.00297 2.63483 R25 2.62276 0.00023 0.00040 -0.00015 0.00026 2.62302 R26 2.04553 0.00044 0.00054 0.00030 0.00084 2.04637 R27 2.63853 -0.00018 0.00189 -0.00286 -0.00096 2.63758 R28 2.61044 -0.00038 -0.00416 0.00450 0.00033 2.61077 R29 2.05727 0.00041 -0.00001 0.00088 0.00088 2.05815 R30 2.58945 -0.00017 -0.00228 0.00259 0.00030 2.58975 R31 2.60810 0.00020 0.00082 -0.00066 0.00016 2.60827 R32 2.04891 0.00080 0.00046 0.00075 0.00121 2.05012 R33 2.65263 -0.00021 -0.00266 0.00291 0.00025 2.65287 R34 2.04254 0.00054 0.00039 0.00067 0.00106 2.04361 R35 2.76905 -0.00012 0.00020 -0.00045 -0.00025 2.76879 R36 2.65155 -0.00025 -0.00012 -0.00024 -0.00035 2.65119 R37 2.65221 -0.00020 0.00030 -0.00080 -0.00050 2.65171 R38 2.61668 0.00007 -0.00046 0.00079 0.00033 2.61701 R39 2.04818 0.00073 0.00081 0.00055 0.00137 2.04955 R40 2.65227 -0.00018 0.00028 -0.00071 -0.00044 2.65184 R41 2.04735 0.00061 0.00065 0.00049 0.00114 2.04849 R42 2.65378 -0.00018 -0.00014 -0.00013 -0.00027 2.65351 R43 2.69134 0.00038 -0.00004 0.00076 0.00072 2.69206 R44 2.61494 0.00018 -0.00027 0.00073 0.00046 2.61540 R45 2.04787 0.00057 0.00069 0.00036 0.00105 2.04892 R46 2.04773 0.00055 0.00043 0.00067 0.00110 2.04883 A1 1.54954 -0.00014 -0.00127 0.00162 0.00028 1.54982 A2 1.90069 -0.00056 -0.00247 0.00018 -0.00228 1.89840 A3 1.77944 0.00117 0.00244 -0.00102 0.00142 1.78085 A4 1.77128 0.00143 0.00289 -0.00095 0.00194 1.77323 A5 1.91859 -0.00102 -0.00219 0.00084 -0.00135 1.91724 A6 2.10614 0.00058 -0.00041 0.00109 0.00069 2.10683 A7 2.25095 0.00044 0.00206 -0.00148 0.00060 2.25154 A8 1.95177 0.00040 0.00007 0.00102 0.00105 1.95282 A9 2.02557 -0.00148 -0.00304 0.00107 -0.00198 2.02360 A10 2.14516 0.00067 0.00129 -0.00044 0.00085 2.14601 A11 2.11237 0.00080 0.00176 -0.00057 0.00118 2.11356 A12 1.92971 -0.00010 -0.00009 0.00013 0.00003 1.92974 A13 2.21924 0.00003 0.00009 -0.00046 -0.00038 2.21887 A14 2.13418 0.00008 0.00002 0.00038 0.00040 2.13457 A15 1.94197 0.00070 0.00180 -0.00030 0.00150 1.94347 A16 1.88255 -0.00019 0.00027 -0.00107 -0.00079 1.88176 A17 1.91097 -0.00018 0.00008 -0.00038 -0.00030 1.91067 A18 1.93049 -0.00025 -0.00033 -0.00073 -0.00105 1.92944 A19 1.88769 -0.00033 -0.00179 0.00113 -0.00066 1.88704 A20 1.91010 0.00026 -0.00005 0.00137 0.00133 1.91142 A21 1.81667 0.00007 -0.00022 0.00305 0.00284 1.81951 A22 1.94141 0.00042 -0.00012 0.00188 0.00177 1.94317 A23 1.95819 0.00048 0.00009 0.00307 0.00317 1.96136 A24 1.90125 -0.00032 -0.00081 -0.00249 -0.00332 1.89793 A25 1.92900 0.00018 0.00327 -0.00428 -0.00103 1.92797 A26 1.91480 -0.00079 -0.00205 -0.00128 -0.00335 1.91146 A27 2.08342 0.00254 0.00162 0.00297 0.00459 2.08801 A28 2.13039 -0.00332 -0.00448 -0.00134 -0.00582 2.12457 A29 2.06349 0.00076 0.00266 -0.00183 0.00083 2.06433 A30 2.07870 -0.00063 0.00127 -0.00267 -0.00137 2.07733 A31 2.12307 0.00052 -0.00070 0.00215 0.00145 2.12453 A32 2.08056 0.00010 -0.00084 0.00056 -0.00027 2.08028 A33 2.06568 0.00026 0.00099 -0.00057 0.00042 2.06610 A34 2.08828 -0.00024 0.00050 -0.00149 -0.00100 2.08728 A35 2.12858 -0.00001 -0.00146 0.00203 0.00058 2.12917 A36 2.06529 -0.00031 -0.00487 0.00513 0.00026 2.06555 A37 2.06857 0.00022 0.00286 -0.00287 -0.00000 2.06856 A38 2.14872 0.00009 0.00194 -0.00220 -0.00026 2.14846 A39 2.09560 0.00040 0.01091 -0.01192 -0.00104 2.09456 A40 2.05842 -0.00194 0.00248 -0.00685 -0.00436 2.05406 A41 2.09052 0.00215 0.00598 -0.00262 0.00337 2.09389 A42 2.13274 -0.00021 -0.00860 0.00939 0.00078 2.13352 A43 2.23250 0.00088 0.00075 0.00108 0.00183 2.23433 A44 2.04402 -0.00070 0.00059 -0.00248 -0.00189 2.04213 A45 2.00629 -0.00018 -0.00128 0.00141 0.00013 2.00642 A46 1.96822 -0.00028 0.00027 -0.00128 -0.00105 1.96717 A47 2.18503 0.00060 -0.00038 0.00212 0.00175 2.18678 A48 2.12811 -0.00030 0.00020 -0.00041 -0.00021 2.12791 A49 1.95321 -0.00010 -0.00018 -0.00006 -0.00031 1.95290 A50 2.09581 0.00027 0.00035 0.00067 0.00100 2.09681 A51 2.23415 -0.00016 -0.00019 -0.00054 -0.00075 2.23340 A52 2.00184 0.00013 0.00106 -0.00110 -0.00007 2.00177 A53 2.10038 -0.00034 -0.00186 0.00148 -0.00037 2.10000 A54 2.18093 0.00021 0.00081 -0.00034 0.00048 2.18141 A55 2.11836 0.00036 0.00049 0.00059 0.00107 2.11943 A56 2.08630 -0.00018 0.00015 -0.00073 -0.00058 2.08572 A57 2.07852 -0.00019 -0.00063 0.00015 -0.00049 2.07803 A58 2.10658 0.00013 0.00039 -0.00006 0.00033 2.10691 A59 2.10498 -0.00017 -0.00065 0.00011 -0.00054 2.10444 A60 2.07161 0.00004 0.00026 -0.00005 0.00021 2.07182 A61 2.08945 0.00020 0.00044 0.00007 0.00051 2.08996 A62 2.10006 0.00007 0.00022 0.00026 0.00048 2.10054 A63 2.09367 -0.00027 -0.00067 -0.00033 -0.00099 2.09268 A64 2.09550 -0.00042 -0.00095 -0.00017 -0.00112 2.09437 A65 2.09341 -0.00000 0.00020 -0.00010 0.00010 2.09351 A66 2.09428 0.00042 0.00075 0.00028 0.00102 2.09530 A67 2.08882 0.00031 0.00068 0.00021 0.00089 2.08971 A68 2.09291 -0.00030 -0.00070 -0.00035 -0.00105 2.09186 A69 2.10145 -0.00001 0.00002 0.00014 0.00017 2.10162 A70 2.10750 -0.00003 0.00007 -0.00018 -0.00012 2.10739 A71 2.07812 -0.00021 -0.00100 0.00020 -0.00080 2.07732 A72 2.09757 0.00025 0.00094 -0.00002 0.00092 2.09848 A73 3.13269 0.00083 0.00423 0.02176 0.02600 3.15869 A74 3.14099 0.00005 0.00037 0.00109 0.00146 3.14246 D1 0.00221 -0.00073 -0.00858 -0.01483 -0.02341 -0.02121 D2 3.07979 -0.00039 -0.00683 -0.00741 -0.01424 3.06555 D3 -0.01229 0.00077 0.00904 0.01536 0.02442 0.01213 D4 3.13539 0.00018 0.00250 0.00369 0.00619 3.14158 D5 -2.99880 0.00032 0.00180 0.00472 0.00652 -2.99227 D6 -0.95405 0.00019 0.00067 0.00441 0.00508 -0.94896 D7 1.19830 -0.00018 -0.00203 0.00639 0.00436 1.20266 D8 0.00820 -0.00035 -0.00246 -0.00466 -0.00713 0.00107 D9 3.13612 -0.00009 -0.00131 -0.00002 -0.00133 3.13479 D10 -0.01604 0.00031 0.00185 0.00453 0.00638 -0.00967 D11 3.13626 -0.00001 0.00020 -0.00112 -0.00092 3.13534 D12 -0.01283 0.00000 -0.00065 0.00030 -0.00035 -0.01318 D13 -3.03444 -0.00001 0.00321 -0.00313 0.00010 -3.03434 D14 0.00278 0.00022 0.00198 0.00277 0.00475 0.00753 D15 -3.12541 -0.00003 0.00085 -0.00178 -0.00093 -3.12634 D16 0.01930 -0.00023 -0.00085 -0.00325 -0.00410 0.01520 D17 -3.13239 0.00007 0.00070 0.00208 0.00278 -3.12961 D18 3.02809 -0.00022 -0.00542 0.00080 -0.00461 3.02348 D19 -0.12360 0.00009 -0.00386 0.00613 0.00227 -0.12133 D20 1.73038 -0.00003 -0.00365 0.00227 -0.00138 1.72901 D21 -0.38992 -0.00002 -0.00454 0.00406 -0.00048 -0.39040 D22 -2.46708 -0.00012 -0.00469 0.00324 -0.00145 -2.46852 D23 -1.26597 0.00006 0.00144 -0.00211 -0.00068 -1.26664 D24 2.89692 0.00007 0.00054 -0.00033 0.00022 2.89713 D25 0.81976 -0.00003 0.00040 -0.00114 -0.00075 0.81901 D26 0.00898 0.00047 0.00558 0.00995 0.01550 0.02448 D27 -3.07099 0.00010 0.00391 0.00269 0.00660 -3.06439 D28 -0.01886 0.00012 0.00145 0.00198 0.00342 -0.01544 D29 3.13154 -0.00006 -0.00079 -0.00212 -0.00292 3.12862 D30 1.21006 -0.00029 -0.01077 -0.02638 -0.03714 1.17292 D31 -0.86237 -0.00067 -0.01013 -0.02898 -0.03911 -0.90148 D32 -2.96734 0.00040 -0.00910 -0.02315 -0.03226 -2.99959 D33 -2.98102 -0.00024 -0.00945 -0.02840 -0.03785 -3.01887 D34 1.22973 -0.00062 -0.00881 -0.03101 -0.03982 1.18991 D35 -0.87523 0.00045 -0.00778 -0.02518 -0.03296 -0.90820 D36 -0.88947 -0.00028 -0.01080 -0.02645 -0.03726 -0.92673 D37 -2.96189 -0.00066 -0.01017 -0.02906 -0.03923 -3.00112 D38 1.21632 0.00041 -0.00914 -0.02323 -0.03237 1.18395 D39 -0.08163 -0.00001 0.01130 -0.00440 0.00690 -0.07474 D40 -3.10480 0.00000 0.01297 -0.00227 0.01070 -3.09410 D41 1.91092 0.00011 0.01051 -0.00114 0.00936 1.92028 D42 -1.11225 0.00013 0.01217 0.00099 0.01316 -1.09908 D43 -2.25859 -0.00035 0.01274 -0.00875 0.00400 -2.25460 D44 1.00143 -0.00034 0.01441 -0.00661 0.00780 1.00923 D45 0.20887 0.00001 0.00210 -0.00258 -0.00047 0.20840 D46 -2.96382 0.00010 0.00462 -0.00213 0.00249 -2.96133 D47 -1.81024 -0.00048 0.00024 -0.00553 -0.00529 -1.81553 D48 1.30025 -0.00038 0.00276 -0.00508 -0.00232 1.29793 D49 2.37609 0.00031 0.00051 0.00108 0.00159 2.37768 D50 -0.79661 0.00041 0.00303 0.00154 0.00456 -0.79205 D51 -3.04675 0.00032 0.00209 0.00239 0.00448 -3.04226 D52 0.04991 0.00006 -0.00375 0.00359 -0.00016 0.04975 D53 -0.01905 0.00002 -0.00002 0.00035 0.00034 -0.01870 D54 3.07761 -0.00023 -0.00586 0.00156 -0.00430 3.07331 D55 -0.00927 0.00004 0.00141 -0.00158 -0.00017 -0.00944 D56 3.07307 0.00005 -0.00082 -0.00322 -0.00403 3.06904 D57 -3.03373 -0.00006 0.00312 0.00021 0.00333 -3.03040 D58 0.04861 -0.00006 0.00089 -0.00142 -0.00053 0.04808 D59 -3.13833 -0.00006 -0.00209 0.00249 0.00040 -3.13793 D60 -0.03545 0.00002 -0.00119 0.00154 0.00036 -0.03509 D61 0.04709 0.00018 0.00361 0.00127 0.00488 0.05197 D62 -3.13321 0.00026 0.00451 0.00033 0.00484 -3.12838 D63 -3.11966 0.00002 0.00192 -0.00281 -0.00089 -3.12055 D64 0.05814 0.00004 0.00374 -0.00450 -0.00075 0.05738 D65 0.06113 -0.00007 0.00099 -0.00187 -0.00088 0.06025 D66 -3.04425 -0.00006 0.00282 -0.00356 -0.00075 -3.04500 D67 -0.03152 0.00003 -0.00001 0.00071 0.00070 -0.03082 D68 3.07209 0.00001 -0.00192 0.00248 0.00056 3.07265 D69 3.05833 -0.00009 -0.00332 -0.00089 -0.00420 3.05413 D70 -0.02296 0.00004 -0.00090 0.00090 0.00001 -0.02295 D71 0.03755 -0.00024 -0.00081 -0.00408 -0.00489 0.03266 D72 3.10960 0.00014 0.00109 0.00396 0.00506 3.11466 D73 -3.07351 -0.00032 -0.00330 -0.00447 -0.00778 -3.08128 D74 -0.00146 0.00006 -0.00140 0.00357 0.00217 0.00071 D75 0.02071 -0.00070 -0.00818 -0.01361 -0.02179 -0.00108 D76 -3.13016 -0.00051 -0.00583 -0.00928 -0.01511 3.13791 D77 -3.12757 -0.00005 -0.00101 -0.00079 -0.00179 -3.12936 D78 0.00475 0.00014 0.00134 0.00355 0.00488 0.00963 D79 -3.10972 0.00015 -0.00098 0.00736 0.00638 -3.10333 D80 0.02910 0.00014 -0.00096 0.00708 0.00612 0.03522 D81 0.04164 -0.00005 -0.00346 0.00281 -0.00065 0.04099 D82 -3.10273 -0.00006 -0.00344 0.00253 -0.00091 -3.10364 D83 3.13952 0.00001 0.00021 0.00014 0.00036 3.13987 D84 0.00186 0.00001 0.00008 0.00037 0.00045 0.00231 D85 0.00069 0.00002 0.00019 0.00043 0.00061 0.00131 D86 -3.13696 0.00003 0.00005 0.00065 0.00071 -3.13626 D87 -3.13985 0.00000 -0.00003 -0.00010 -0.00013 -3.13998 D88 0.00197 0.00000 -0.00027 0.00031 0.00004 0.00200 D89 -0.00098 -0.00001 -0.00000 -0.00038 -0.00038 -0.00136 D90 3.14084 -0.00001 -0.00025 0.00003 -0.00021 3.14063 D91 -0.00018 -0.00001 -0.00020 -0.00009 -0.00029 -0.00047 D92 -3.14045 -0.00001 -0.00009 -0.00007 -0.00016 -3.14060 D93 3.13755 -0.00002 -0.00007 -0.00032 -0.00038 3.13717 D94 -0.00272 -0.00001 0.00004 -0.00029 -0.00025 -0.00297 D95 -0.00007 -0.00001 0.00002 -0.00029 -0.00027 -0.00034 D96 -3.14049 -0.00001 0.00001 -0.00023 -0.00022 -3.14071 D97 3.14021 -0.00002 -0.00009 -0.00032 -0.00041 3.13980 D98 -0.00021 -0.00001 -0.00010 -0.00025 -0.00035 -0.00056 D99 -0.00021 0.00002 0.00016 0.00034 0.00050 0.00029 D100 -3.14129 0.00000 0.00015 -0.00009 0.00006 -3.14123 D101 3.14021 0.00002 0.00018 0.00027 0.00045 3.14066 D102 -0.00087 0.00000 0.00016 -0.00015 0.00001 -0.00086 D103 0.00074 -0.00001 -0.00017 0.00000 -0.00017 0.00057 D104 -3.14108 -0.00001 0.00008 -0.00042 -0.00034 -3.14142 D105 -3.14137 0.00001 -0.00016 0.00043 0.00027 -3.14110 D106 -0.00001 0.00000 0.00009 0.00001 0.00010 0.00010 Item Value Threshold Converged? Maximum Force 0.003315 0.000002 NO RMS Force 0.000559 0.000001 NO Maximum Displacement 0.162901 0.000006 NO RMS Displacement 0.030079 0.000004 NO Predicted change in Energy=-1.494280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178013 5.360025 7.772400 2 9 0 0.025994 7.366222 1.072255 3 9 0 2.824470 10.176657 4.812221 4 8 0 2.572093 5.942915 5.043981 5 1 0 1.624647 5.752065 5.045872 6 7 0 4.963633 6.149677 1.672063 7 7 0 4.800496 8.208691 2.630975 8 7 0 4.644007 7.226220 3.560277 9 7 0 1.765934 7.738207 8.783801 10 7 0 0.088357 9.104519 16.075558 11 6 0 4.993201 7.502433 1.526487 12 6 0 4.733344 6.016665 2.967974 13 6 0 4.274201 7.547883 4.918263 14 6 0 2.755012 7.341815 5.153794 15 6 0 1.966674 8.106891 4.043514 16 6 0 1.283757 7.387096 3.061223 17 6 0 0.687577 8.075797 2.013882 18 6 0 0.714741 9.469020 1.934541 19 6 0 1.419489 10.167211 2.896088 20 6 0 2.039274 9.493428 3.915883 21 6 0 2.363766 7.857397 6.480816 22 6 0 2.083292 7.136595 7.623983 23 6 0 1.816736 5.513445 9.413604 24 6 0 1.625988 6.853892 9.784530 25 6 0 1.296105 7.312696 11.136356 26 6 0 1.189067 6.413937 12.208293 27 6 0 0.878452 6.864131 13.480566 28 6 0 0.668597 8.233770 13.702545 29 6 0 0.774241 9.141986 12.636855 30 6 0 1.085267 8.680216 11.369767 31 6 0 0.349916 8.701743 15.009782 32 1 0 5.169318 7.988068 0.576737 33 1 0 4.627392 5.094577 3.519962 34 1 0 1.245972 6.304906 3.071086 35 1 0 0.152019 9.955654 1.139100 36 1 0 2.308465 8.934940 6.593939 37 1 0 1.745907 4.633712 10.038539 38 1 0 1.351929 5.352442 12.056613 39 1 0 0.798140 6.164573 14.304738 40 1 0 0.611962 10.199763 12.811069 41 1 0 1.169042 9.374289 10.541081 42 1 0 4.552228 8.583539 5.102605 43 1 0 4.816284 6.896290 5.607381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317646 0.000000 3 F 5.690387 5.451363 0.000000 4 O 2.817681 4.927782 4.247585 0.000000 5 H 2.809602 4.577207 4.590336 0.966479 0.000000 6 N 6.752580 5.120550 5.536531 4.139087 4.763351 7 N 6.436347 5.092664 3.540536 3.990253 4.685377 8 N 5.225494 5.247465 3.685533 2.853257 3.673780 9 N 2.616962 7.914146 4.779120 4.226017 4.235190 10 N 9.345070 15.103796 11.640385 11.741396 11.629837 11 C 7.178205 4.989792 4.759298 4.546057 5.176584 12 C 5.481186 5.251114 4.934631 2.997707 3.748556 13 C 4.162549 5.733414 3.003900 2.342840 3.203339 14 C 3.334293 4.909898 2.856191 1.415076 1.953631 15 C 4.636219 3.625356 2.368683 2.459728 2.582036 16 C 5.206140 2.353380 3.636130 2.770703 2.593909 17 C 6.538910 1.351980 4.100076 4.157173 3.933293 18 C 7.287359 2.374799 3.637685 5.054878 4.931944 19 C 6.889326 3.621289 2.376053 4.877153 4.914995 20 C 5.654820 4.082221 1.373592 3.763329 3.930215 21 C 2.817722 5.912611 2.894033 2.402736 2.652883 22 C 1.785273 6.870979 4.206819 2.884478 2.962083 23 C 1.687487 8.730272 6.628258 4.455178 4.378461 24 C 2.566133 8.872778 6.099261 4.919126 4.865069 25 C 3.988344 10.144071 7.108647 6.373499 6.295833 26 C 4.665393 11.237033 8.457806 7.311770 7.206113 27 C 6.044366 12.447689 9.481563 8.654076 8.540349 28 C 6.760426 12.676348 9.352030 9.156530 9.055985 29 C 6.319551 11.724043 8.154685 8.433153 8.356900 30 C 5.015856 10.434912 6.947343 7.051173 6.989753 31 C 8.178552 14.005113 10.596652 10.576691 10.469242 32 H 8.223872 5.204422 5.312961 5.557382 6.126791 33 H 4.914585 5.685464 5.545087 2.695656 3.431787 34 H 4.885064 2.571004 4.529202 2.404569 2.085380 35 H 8.320163 2.593359 4.547818 6.099748 5.924666 36 H 3.766404 6.177341 2.232184 3.379953 3.604831 37 H 2.418602 9.529898 7.694280 5.228978 5.117826 38 H 4.363136 11.245867 8.827380 7.142441 7.027415 39 H 6.724789 13.309349 10.502891 9.431737 9.304831 40 H 7.159872 12.090164 8.299235 9.071413 9.005878 41 H 4.979752 9.746669 6.016983 6.630309 6.597379 42 H 4.812041 6.181616 2.368015 3.301101 4.073228 43 H 3.742712 6.613251 3.919236 2.502547 3.436727 6 7 8 9 10 6 N 0.000000 7 N 2.277206 0.000000 8 N 2.196920 1.361375 0.000000 9 N 7.957733 6.876568 5.985870 0.000000 10 N 15.490645 14.274578 13.450436 7.605971 0.000000 11 C 1.360888 1.325078 2.081954 7.946034 15.436958 12 C 1.322917 2.218796 1.349751 6.752264 14.244982 13 C 3.601127 2.438307 1.443728 4.611941 12.017888 14 C 4.292046 3.361562 2.474058 3.783166 11.379943 15 C 4.293743 3.167992 2.859582 4.758839 12.218569 16 C 4.123404 3.636974 3.400913 5.753579 13.181481 17 C 4.702280 4.161078 4.332027 6.863572 14.111983 18 C 5.398150 4.332072 4.807526 7.142345 14.159576 19 C 5.495432 3.916285 4.414532 6.378499 13.289081 20 C 4.976673 3.305432 3.471501 5.181905 12.321324 21 C 5.727104 4.569719 3.758648 2.382299 9.939410 22 C 6.685486 5.784697 4.804061 1.344555 8.904022 23 C 8.380884 7.884874 6.722239 2.312747 7.763036 24 C 8.800449 7.942690 6.927365 1.342779 6.856141 25 C 10.216468 9.242569 8.283291 2.436456 5.391196 26 C 11.195057 10.391755 9.347972 3.716666 4.838030 27 C 12.515586 11.614814 10.617092 4.859140 3.518178 28 C 12.943078 11.817482 10.940048 5.063968 2.593468 29 C 12.113281 10.825867 10.051344 4.219014 3.506639 30 C 10.746665 9.507457 8.704417 2.835121 4.828906 31 C 14.342042 13.163799 12.316962 6.457271 1.168983 32 H 2.149821 2.098713 3.123760 8.888270 16.348580 33 H 2.154304 3.243142 2.132089 6.548642 13.940067 34 H 3.975219 4.056197 3.554542 5.912684 13.352685 35 H 6.158015 5.185162 5.787043 8.121776 14.960824 36 H 6.247597 4.737377 4.192563 2.553821 9.739545 37 H 9.091195 8.773995 7.555658 3.348530 7.692931 38 H 11.023560 10.435201 9.302502 4.071188 5.641508 39 H 13.301730 12.508957 11.461293 5.821829 3.504693 40 H 12.626072 11.186711 10.520290 4.858992 3.482903 41 H 10.171358 8.781563 8.088338 2.474082 5.645448 42 H 4.226293 2.512191 2.056578 4.693530 11.857625 43 H 4.008225 3.252943 2.080666 4.483648 11.696679 11 12 13 14 15 11 C 0.000000 12 C 2.086365 0.000000 13 C 3.467446 2.521720 0.000000 14 C 4.265285 3.232280 1.551088 0.000000 15 C 3.982545 3.630467 2.530288 1.561903 0.000000 16 C 4.016055 3.713008 3.523805 2.558416 1.396200 17 C 4.370893 4.638809 4.645212 3.830413 2.399262 18 C 4.726436 5.397769 5.026243 4.364780 2.805441 19 C 4.663504 5.311670 4.370292 3.855350 2.420933 20 C 4.289401 4.499381 3.128068 2.583436 1.394290 21 C 5.620081 4.619876 2.487394 1.476444 2.482010 22 C 6.766157 5.473156 3.505732 2.568103 3.711447 23 C 8.732275 7.092671 5.512364 4.729617 5.965427 24 C 8.941700 7.538040 5.583476 4.791291 5.886029 25 C 10.298258 8.956382 6.898482 6.157947 7.168600 26 C 11.391104 9.904706 7.996775 7.285539 8.374627 27 C 12.658539 11.229113 9.236431 8.548964 9.580535 28 C 12.941926 11.690540 9.520211 8.844764 9.746691 29 C 11.997002 10.905475 8.623662 7.947343 8.737210 30 C 10.655951 9.539030 7.285148 6.574016 7.401322 31 C 14.310754 13.093098 10.888992 10.235935 11.100756 32 H 1.081149 3.129620 4.454643 5.214976 4.721185 33 H 3.147306 1.079890 2.845821 3.350417 4.053092 34 H 4.226297 3.500783 3.758620 2.773095 2.170755 35 H 5.441085 6.312603 6.088663 5.452109 3.891852 36 H 5.910919 5.248237 2.931882 2.193506 2.703175 37 H 9.551415 7.799374 6.411075 5.675636 6.931958 38 H 11.347462 9.720006 8.019705 7.319505 8.495567 39 H 13.515625 12.001247 10.104576 9.431597 10.508606 40 H 12.402123 11.461702 9.096199 8.449520 9.115119 41 H 9.969502 9.018306 6.677863 5.972362 6.667901 42 H 3.761897 3.343396 1.088055 2.185060 2.834423 43 H 4.129456 2.783359 1.092388 2.157100 3.468647 16 17 18 19 20 16 C 0.000000 17 C 1.388043 0.000000 18 C 2.434667 1.395745 0.000000 19 C 2.788321 2.384952 1.381562 0.000000 20 C 2.395389 2.730270 2.383423 1.370438 0.000000 21 C 3.616797 4.776067 5.097572 4.367743 3.059538 22 C 4.639050 5.856907 6.299436 5.654933 4.393928 23 C 6.644349 7.911797 8.532137 8.018314 6.790782 24 C 6.753094 7.921908 8.324157 7.646657 6.448175 25 C 8.075485 9.174539 9.468956 8.721554 7.579124 26 C 9.199178 10.341145 10.728863 10.042774 8.886516 27 C 10.440329 11.532103 11.837354 11.101092 9.987185 28 C 10.692661 11.689746 11.832747 11.003706 9.962140 29 C 9.748434 10.676695 10.707475 9.815803 8.819250 30 C 8.410913 9.383819 9.475389 8.609652 7.558560 31 C 12.056882 13.015346 13.102814 12.248803 11.249679 32 H 4.650959 4.707344 4.886728 4.918258 4.818006 33 H 4.079948 5.165083 6.079321 6.034192 5.119081 34 H 1.082894 2.136712 3.403757 3.870159 3.392593 35 H 3.401894 2.141478 1.089125 2.176750 3.389087 36 H 3.990730 4.933794 4.953301 3.997859 2.748883 37 H 7.515161 8.795631 9.493066 9.041060 7.822392 38 H 9.222879 10.426623 10.945710 10.348999 9.159240 39 H 11.320204 12.439057 12.804222 12.106382 10.979526 40 H 10.169656 11.004372 10.901533 9.947865 9.036618 41 H 7.740179 8.638925 8.619043 7.690083 6.683169 42 H 4.035048 4.973282 5.054405 4.146178 2.924233 43 H 4.382072 5.599169 6.077117 5.439509 4.161499 21 22 23 24 25 21 C 0.000000 22 C 1.380236 0.000000 23 C 3.794022 2.430723 0.000000 24 C 3.530703 2.226434 1.403841 0.000000 25 C 4.807354 3.603809 2.544845 1.465182 0.000000 26 C 6.022249 4.726284 3.002522 2.501817 1.402951 27 C 7.224212 5.985436 4.386902 3.770889 2.423007 28 C 7.427558 6.336724 5.207053 4.262804 2.797761 29 C 6.486414 5.555546 4.964116 3.754545 2.422837 30 C 5.119905 4.172495 3.793423 2.478067 1.403227 31 C 8.804076 7.746244 6.605604 5.687369 4.222339 32 H 6.538069 7.740300 9.770045 9.931011 11.267807 33 H 4.639379 5.242639 6.542954 7.165781 8.603894 34 H 3.909726 4.703370 6.417143 6.746564 8.128145 35 H 6.150483 7.330117 9.537920 9.302524 10.403811 36 H 1.084874 2.084643 4.460822 3.869935 4.928499 37 H 4.840588 3.494043 1.081430 2.237879 2.929928 38 H 6.195815 4.833870 2.688394 2.737119 2.166237 39 H 8.156629 6.872331 5.038323 4.646803 3.406581 40 H 6.973349 6.201102 5.912345 4.624180 3.407032 41 H 4.496007 3.788481 4.073920 2.670874 2.149573 42 H 2.686282 3.814005 5.957609 5.785756 6.973058 43 H 2.775151 3.404949 5.039533 5.256268 6.567696 26 27 28 29 30 26 C 0.000000 27 C 1.384860 0.000000 28 C 2.411528 1.403291 0.000000 29 C 2.792489 2.431323 1.404177 0.000000 30 C 2.418661 2.792206 2.411386 1.384009 0.000000 31 C 3.713027 2.448401 1.424579 2.450438 3.713611 32 H 12.394086 13.644910 13.878173 12.887772 11.560625 33 H 9.436624 10.788860 11.367127 10.693270 9.328606 34 H 9.138034 10.430968 10.820434 9.988769 8.633426 35 H 11.668172 12.743508 12.691409 11.543291 10.352016 36 H 6.255355 7.332040 7.328921 6.238072 4.936561 37 H 2.861311 4.192230 5.248423 5.293384 4.310778 38 H 1.084575 2.130029 3.387932 3.876989 3.408364 39 H 2.147112 1.084015 2.158933 3.412827 3.876204 40 H 3.876708 3.412578 2.159413 1.084240 2.147182 41 H 3.397599 3.876327 3.397952 2.145251 1.084193 42 H 8.155294 9.308234 9.442663 8.446891 7.162855 43 H 7.547278 8.803102 9.193685 8.413963 7.092812 31 32 33 34 35 31 C 0.000000 32 H 15.233146 0.000000 33 H 12.779843 4.162757 0.000000 34 H 12.209841 4.944437 3.619445 0.000000 35 H 13.928649 5.418573 7.023356 4.272852 0.000000 36 H 8.643882 6.729619 5.438303 4.522882 5.953770 37 H 6.573501 10.606467 7.141932 7.182495 10.491118 38 H 4.576358 12.381702 9.147106 9.036488 11.908880 39 H 2.671183 14.522064 11.494323 11.243451 13.715822 40 H 2.673400 13.241600 11.336281 10.509004 11.683578 41 H 4.592664 10.826448 8.920327 8.076377 9.474680 42 H 10.762228 4.606394 3.831874 4.500063 6.078972 43 H 10.564717 5.159844 2.763905 4.419238 7.147070 36 37 38 39 40 36 H 0.000000 37 H 5.539160 0.000000 38 H 6.602276 2.178167 0.000000 39 H 8.331412 4.630578 2.453631 0.000000 40 H 6.567389 6.320892 4.961177 4.306793 0.000000 41 H 4.131736 4.801915 4.301806 4.960338 2.478828 42 H 2.716990 6.916648 8.309039 10.228579 8.806719 43 H 3.379134 5.846507 7.481833 9.608585 8.971197 41 42 43 41 H 0.000000 42 H 6.453546 0.000000 43 H 6.616967 1.780823 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): 0.3432772 0.0570427 0.0542931 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2808.5802972843 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.052916 0.025761 -0.013545 Rot= 0.999998 -0.000440 0.000106 0.001894 Ang= -0.22 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 470. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2302 2122. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 470. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2313 1637. Error on total polarization charges = 0.00986 SCF Done: E(RM06L) = -1754.61783984 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000725219 -0.000372681 -0.000618780 2 9 0.000324201 0.000387327 0.000372101 3 9 0.000001213 -0.000042135 0.000497512 4 8 0.000421724 -0.000352361 0.000445141 5 1 -0.000540984 0.000007439 -0.000020900 6 7 0.000192493 0.000564936 0.000658701 7 7 0.000093969 -0.000530528 -0.000338817 8 7 -0.000306402 -0.000047167 0.001231450 9 7 0.000220450 -0.000032699 0.000246142 10 7 0.000050412 -0.000712249 0.000042409 11 6 -0.000151385 0.000288668 -0.000855796 12 6 -0.000055396 -0.000128948 -0.000407791 13 6 0.000195202 -0.000264247 -0.000418668 14 6 0.000315592 0.000803652 -0.000582405 15 6 0.000021712 -0.000478303 -0.000037585 16 6 -0.000221233 0.000143401 0.000266337 17 6 -0.000263133 -0.000466069 -0.000180043 18 6 0.000199666 0.000640010 0.000091755 19 6 -0.000182717 -0.001243343 -0.000040130 20 6 0.000058250 0.000597864 -0.000328233 21 6 -0.000253425 0.000018305 0.000244297 22 6 -0.000555664 0.000392051 -0.000066358 23 6 -0.000675238 0.000269953 0.000346252 24 6 0.000418842 -0.000088377 -0.000388127 25 6 0.000053255 -0.000240390 -0.000025908 26 6 -0.000081593 0.000351630 0.000200001 27 6 0.000106543 0.000087721 -0.000652126 28 6 -0.000017125 -0.000640550 0.000423907 29 6 0.000046313 -0.000351921 -0.000130371 30 6 -0.000138990 0.000164534 0.000346676 31 6 -0.000084088 0.001502630 -0.000250316 32 1 0.000078674 0.000099938 -0.000212974 33 1 -0.000055504 -0.000172604 0.000073853 34 1 0.000118369 -0.000176822 -0.000179551 35 1 -0.000018224 0.000089146 -0.000056544 36 1 -0.000034431 0.000234340 -0.000046432 37 1 -0.000064397 -0.000063442 0.000146371 38 1 0.000065109 -0.000248025 -0.000091877 39 1 -0.000024484 -0.000100369 0.000169598 40 1 -0.000043538 0.000213560 0.000088466 41 1 0.000041649 0.000029153 -0.000150806 42 1 -0.000088049 0.000090195 0.000074018 43 1 0.000107144 -0.000223220 0.000115550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502630 RMS 0.000368819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001511900 RMS 0.000234279 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.06D-04 DEPred=-1.49D-04 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 3.9851D-01 3.8572D-01 Trust test= 7.11D-01 RLast= 1.29D-01 DXMaxT set to 3.86D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00276 0.00929 0.01093 0.01165 0.01197 Eigenvalues --- 0.01378 0.01434 0.01524 0.01572 0.01680 Eigenvalues --- 0.01753 0.01800 0.01828 0.01872 0.02007 Eigenvalues --- 0.02044 0.02050 0.02122 0.02129 0.02137 Eigenvalues --- 0.02165 0.02172 0.02172 0.02178 0.02199 Eigenvalues --- 0.02209 0.02212 0.02224 0.02258 0.02279 Eigenvalues --- 0.02317 0.02370 0.02441 0.02461 0.02498 Eigenvalues --- 0.02670 0.04213 0.04552 0.05490 0.06598 Eigenvalues --- 0.07094 0.07532 0.09303 0.12430 0.13031 Eigenvalues --- 0.15986 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16138 Eigenvalues --- 0.16255 0.17177 0.18920 0.22003 0.22115 Eigenvalues --- 0.22404 0.22976 0.23474 0.23536 0.23661 Eigenvalues --- 0.23756 0.24040 0.24792 0.24876 0.24931 Eigenvalues --- 0.24986 0.24994 0.24999 0.25027 0.25620 Eigenvalues --- 0.26358 0.26589 0.27144 0.27747 0.34108 Eigenvalues --- 0.34228 0.34673 0.34775 0.34836 0.35038 Eigenvalues --- 0.35137 0.35148 0.35175 0.35297 0.35411 Eigenvalues --- 0.35585 0.35625 0.35891 0.36260 0.38317 Eigenvalues --- 0.39538 0.41376 0.41408 0.41688 0.42287 Eigenvalues --- 0.43354 0.44160 0.44754 0.45151 0.45377 Eigenvalues --- 0.46042 0.46440 0.46667 0.46703 0.48434 Eigenvalues --- 0.48830 0.49057 0.50705 0.51217 0.51568 Eigenvalues --- 0.53178 0.53360 0.53771 0.54965 0.56335 Eigenvalues --- 0.58407 0.62313 1.22450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.85846765D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69114 0.30886 Iteration 1 RMS(Cart)= 0.01304184 RMS(Int)= 0.00009487 Iteration 2 RMS(Cart)= 0.00012433 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37368 0.00029 -0.00013 0.00083 0.00070 3.37438 R2 3.18889 0.00054 -0.00035 0.00140 0.00105 3.18993 R3 2.55487 -0.00062 0.00007 -0.00063 -0.00056 2.55431 R4 2.59571 0.00030 -0.00053 0.00155 0.00102 2.59674 R5 1.82638 0.00053 -0.00049 0.00148 0.00099 1.82737 R6 2.67411 0.00032 0.00001 0.00035 0.00036 2.67446 R7 2.57171 -0.00015 0.00021 -0.00060 -0.00039 2.57132 R8 2.49995 0.00009 -0.00003 0.00023 0.00020 2.50015 R9 2.57262 0.00057 -0.00005 0.00075 0.00069 2.57332 R10 2.50403 -0.00002 -0.00008 0.00016 0.00008 2.50411 R11 2.55066 0.00013 -0.00005 0.00018 0.00013 2.55079 R12 2.72825 -0.00021 0.00006 -0.00035 -0.00029 2.72796 R13 2.54084 -0.00017 -0.00021 0.00030 0.00008 2.54092 R14 2.53748 -0.00033 0.00027 -0.00094 -0.00068 2.53681 R15 2.20906 -0.00022 0.00008 -0.00024 -0.00017 2.20889 R16 2.04307 0.00025 -0.00037 0.00110 0.00073 2.04380 R17 2.04070 0.00019 -0.00040 0.00105 0.00065 2.04135 R18 2.93113 -0.00002 -0.00019 0.00038 0.00018 2.93131 R19 2.05613 0.00008 -0.00050 0.00116 0.00066 2.05678 R20 2.06431 0.00026 -0.00039 0.00113 0.00074 2.06506 R21 2.95157 -0.00057 0.00138 -0.00370 -0.00232 2.94925 R22 2.79007 0.00005 -0.00036 0.00096 0.00059 2.79067 R23 2.63844 -0.00001 -0.00023 0.00046 0.00023 2.63866 R24 2.63483 -0.00014 0.00092 -0.00179 -0.00088 2.63395 R25 2.62302 0.00006 -0.00008 0.00024 0.00015 2.62318 R26 2.04637 0.00017 -0.00026 0.00079 0.00053 2.04690 R27 2.63758 0.00016 0.00030 -0.00044 -0.00014 2.63743 R28 2.61077 -0.00059 -0.00010 -0.00032 -0.00043 2.61035 R29 2.05815 0.00009 -0.00027 0.00067 0.00040 2.05855 R30 2.58975 -0.00051 -0.00009 -0.00030 -0.00039 2.58936 R31 2.60827 -0.00038 -0.00005 -0.00038 -0.00043 2.60784 R32 2.05012 0.00023 -0.00037 0.00089 0.00051 2.05063 R33 2.65287 -0.00017 -0.00008 0.00004 -0.00004 2.65284 R34 2.04361 0.00014 -0.00033 0.00084 0.00051 2.04412 R35 2.76879 -0.00001 0.00008 -0.00018 -0.00010 2.76869 R36 2.65119 -0.00015 0.00011 -0.00039 -0.00028 2.65091 R37 2.65171 0.00015 0.00015 -0.00011 0.00004 2.65176 R38 2.61701 -0.00016 -0.00010 0.00002 -0.00008 2.61692 R39 2.04955 0.00027 -0.00042 0.00121 0.00079 2.05034 R40 2.65184 0.00012 0.00013 -0.00012 0.00001 2.65185 R41 2.04849 0.00020 -0.00035 0.00097 0.00062 2.04911 R42 2.65351 -0.00012 0.00008 -0.00030 -0.00021 2.65330 R43 2.69206 0.00008 -0.00022 0.00053 0.00030 2.69237 R44 2.61540 -0.00014 -0.00014 0.00011 -0.00003 2.61537 R45 2.04892 0.00023 -0.00032 0.00096 0.00064 2.04955 R46 2.04883 0.00014 -0.00034 0.00085 0.00051 2.04934 A1 1.54982 -0.00032 -0.00009 -0.00036 -0.00041 1.54941 A2 1.89840 -0.00020 0.00071 -0.00199 -0.00128 1.89712 A3 1.78085 0.00068 -0.00044 0.00242 0.00199 1.78284 A4 1.77323 0.00069 -0.00060 0.00299 0.00239 1.77562 A5 1.91724 -0.00052 0.00042 -0.00190 -0.00149 1.91576 A6 2.10683 -0.00006 -0.00021 0.00031 0.00010 2.10693 A7 2.25154 0.00058 -0.00018 0.00156 0.00137 2.25292 A8 1.95282 -0.00010 -0.00032 0.00031 0.00000 1.95282 A9 2.02360 -0.00074 0.00061 -0.00323 -0.00262 2.02098 A10 2.14601 0.00036 -0.00026 0.00149 0.00122 2.14723 A11 2.11356 0.00038 -0.00037 0.00175 0.00138 2.11494 A12 1.92974 -0.00011 -0.00001 -0.00028 -0.00028 1.92946 A13 2.21887 0.00004 0.00012 -0.00013 -0.00001 2.21886 A14 2.13457 0.00008 -0.00012 0.00041 0.00029 2.13486 A15 1.94347 -0.00007 -0.00046 0.00082 0.00035 1.94382 A16 1.88176 -0.00001 0.00024 -0.00123 -0.00098 1.88078 A17 1.91067 0.00011 0.00009 0.00089 0.00098 1.91165 A18 1.92944 -0.00011 0.00033 -0.00184 -0.00152 1.92792 A19 1.88704 0.00006 0.00020 0.00030 0.00050 1.88753 A20 1.91142 0.00003 -0.00041 0.00112 0.00071 1.91213 A21 1.81951 -0.00005 -0.00088 0.00218 0.00130 1.82081 A22 1.94317 0.00021 -0.00055 0.00116 0.00062 1.94379 A23 1.96136 -0.00012 -0.00098 0.00068 -0.00030 1.96106 A24 1.89793 0.00001 0.00102 -0.00199 -0.00096 1.89697 A25 1.92797 0.00027 0.00032 0.00024 0.00056 1.92853 A26 1.91146 -0.00030 0.00103 -0.00216 -0.00112 1.91034 A27 2.08801 0.00057 -0.00142 0.00310 0.00168 2.08970 A28 2.12457 -0.00073 0.00180 -0.00402 -0.00222 2.12235 A29 2.06433 0.00016 -0.00026 0.00070 0.00044 2.06477 A30 2.07733 -0.00020 0.00042 -0.00110 -0.00067 2.07666 A31 2.12453 0.00018 -0.00045 0.00109 0.00063 2.12516 A32 2.08028 0.00001 0.00008 -0.00022 -0.00014 2.08015 A33 2.06610 0.00009 -0.00013 0.00035 0.00022 2.06632 A34 2.08728 -0.00010 0.00031 -0.00089 -0.00058 2.08670 A35 2.12917 0.00002 -0.00018 0.00059 0.00041 2.12957 A36 2.06555 -0.00025 -0.00008 -0.00031 -0.00039 2.06516 A37 2.06856 0.00018 0.00000 0.00041 0.00041 2.06898 A38 2.14846 0.00007 0.00008 -0.00010 -0.00002 2.14844 A39 2.09456 0.00053 0.00032 0.00011 0.00042 2.09499 A40 2.05406 -0.00020 0.00135 -0.00265 -0.00130 2.05276 A41 2.09389 0.00048 -0.00104 0.00252 0.00148 2.09537 A42 2.13352 -0.00026 -0.00024 0.00010 -0.00015 2.13337 A43 2.23433 -0.00037 -0.00056 -0.00002 -0.00058 2.23374 A44 2.04213 0.00012 0.00058 -0.00057 0.00001 2.04214 A45 2.00642 0.00025 -0.00004 0.00065 0.00061 2.00704 A46 1.96717 0.00022 0.00033 -0.00017 0.00017 1.96734 A47 2.18678 -0.00032 -0.00054 0.00036 -0.00018 2.18659 A48 2.12791 0.00008 0.00006 -0.00008 -0.00002 2.12789 A49 1.95290 -0.00002 0.00010 -0.00022 -0.00009 1.95281 A50 2.09681 0.00010 -0.00031 0.00093 0.00063 2.09744 A51 2.23340 -0.00008 0.00023 -0.00076 -0.00052 2.23287 A52 2.00177 0.00022 0.00002 0.00035 0.00038 2.00215 A53 2.10000 -0.00022 0.00011 -0.00063 -0.00052 2.09948 A54 2.18141 -0.00000 -0.00015 0.00029 0.00014 2.18155 A55 2.11943 0.00009 -0.00033 0.00081 0.00048 2.11991 A56 2.08572 -0.00003 0.00018 -0.00042 -0.00024 2.08548 A57 2.07803 -0.00005 0.00015 -0.00038 -0.00023 2.07780 A58 2.10691 -0.00003 -0.00010 0.00010 0.00000 2.10691 A59 2.10444 -0.00005 0.00017 -0.00047 -0.00030 2.10414 A60 2.07182 0.00007 -0.00007 0.00036 0.00030 2.07212 A61 2.08996 0.00013 -0.00016 0.00060 0.00044 2.09040 A62 2.10054 -0.00003 -0.00015 0.00023 0.00008 2.10063 A63 2.09268 -0.00010 0.00031 -0.00083 -0.00053 2.09216 A64 2.09437 -0.00014 0.00035 -0.00096 -0.00061 2.09376 A65 2.09351 0.00040 -0.00003 0.00091 0.00088 2.09439 A66 2.09530 -0.00026 -0.00032 0.00005 -0.00027 2.09504 A67 2.08971 0.00005 -0.00027 0.00062 0.00035 2.09005 A68 2.09186 -0.00008 0.00033 -0.00085 -0.00052 2.09134 A69 2.10162 0.00003 -0.00005 0.00023 0.00018 2.10180 A70 2.10739 0.00004 0.00004 0.00002 0.00005 2.10744 A71 2.07732 -0.00010 0.00025 -0.00077 -0.00052 2.07679 A72 2.09848 0.00006 -0.00028 0.00075 0.00047 2.09895 A73 3.15869 -0.00151 -0.00803 -0.02966 -0.03769 3.12099 A74 3.14246 -0.00004 -0.00045 -0.00040 -0.00086 3.14160 D1 -0.02121 0.00030 0.00723 -0.00475 0.00248 -0.01873 D2 3.06555 0.00015 0.00440 -0.00250 0.00189 3.06745 D3 0.01213 -0.00030 -0.00754 0.00542 -0.00212 0.01001 D4 3.14158 -0.00010 -0.00191 0.00064 -0.00127 3.14031 D5 -2.99227 0.00007 -0.00201 0.00574 0.00373 -2.98855 D6 -0.94896 0.00015 -0.00157 0.00520 0.00363 -0.94533 D7 1.20266 -0.00016 -0.00135 0.00375 0.00241 1.20507 D8 0.00107 0.00015 0.00220 -0.00145 0.00075 0.00183 D9 3.13479 -0.00001 0.00041 -0.00101 -0.00060 3.13419 D10 -0.00967 -0.00013 -0.00197 0.00121 -0.00077 -0.01043 D11 3.13534 -0.00006 0.00028 -0.00153 -0.00125 3.13409 D12 -0.01318 0.00001 0.00011 -0.00021 -0.00010 -0.01328 D13 -3.03434 -0.00004 -0.00003 -0.00004 -0.00007 -3.03441 D14 0.00753 -0.00011 -0.00147 0.00105 -0.00041 0.00712 D15 -3.12634 0.00005 0.00029 0.00062 0.00091 -3.12543 D16 0.01520 0.00007 0.00126 -0.00070 0.00056 0.01576 D17 -3.12961 0.00001 -0.00086 0.00188 0.00102 -3.12859 D18 3.02348 0.00006 0.00142 -0.00104 0.00038 3.02386 D19 -0.12133 -0.00000 -0.00070 0.00154 0.00084 -0.12050 D20 1.72901 -0.00013 0.00043 -0.00300 -0.00258 1.72643 D21 -0.39040 0.00006 0.00015 -0.00042 -0.00027 -0.39067 D22 -2.46852 -0.00004 0.00045 -0.00155 -0.00110 -2.46962 D23 -1.26664 -0.00010 0.00021 -0.00250 -0.00230 -1.26894 D24 2.89713 0.00009 -0.00007 0.00008 0.00001 2.89714 D25 0.81901 -0.00000 0.00023 -0.00105 -0.00082 0.81819 D26 0.02448 -0.00021 -0.00479 0.00266 -0.00213 0.02235 D27 -3.06439 -0.00006 -0.00204 0.00049 -0.00156 -3.06594 D28 -0.01544 -0.00001 -0.00106 0.00156 0.00050 -0.01494 D29 3.12862 0.00007 0.00090 0.00063 0.00153 3.13015 D30 1.17292 0.00028 0.01147 0.00268 0.01415 1.18707 D31 -0.90148 0.00006 0.01208 0.00113 0.01321 -0.88827 D32 -2.99959 0.00025 0.00996 0.00489 0.01486 -2.98474 D33 -3.01887 0.00014 0.01169 0.00045 0.01214 -3.00674 D34 1.18991 -0.00008 0.01230 -0.00110 0.01120 1.20111 D35 -0.90820 0.00011 0.01018 0.00266 0.01284 -0.89536 D36 -0.92673 0.00015 0.01151 0.00090 0.01241 -0.91431 D37 -3.00112 -0.00007 0.01212 -0.00064 0.01147 -2.98965 D38 1.18395 0.00012 0.01000 0.00311 0.01311 1.19706 D39 -0.07474 -0.00024 -0.00213 0.00156 -0.00057 -0.07531 D40 -3.09410 -0.00030 -0.00330 0.00363 0.00032 -3.09378 D41 1.92028 -0.00018 -0.00289 0.00367 0.00078 1.92106 D42 -1.09908 -0.00024 -0.00407 0.00574 0.00167 -1.09741 D43 -2.25460 -0.00002 -0.00123 0.00143 0.00019 -2.25440 D44 1.00923 -0.00008 -0.00241 0.00350 0.00109 1.01031 D45 0.20840 0.00002 0.00015 0.00014 0.00029 0.20868 D46 -2.96133 0.00004 -0.00077 0.00283 0.00206 -2.95927 D47 -1.81553 -0.00002 0.00163 -0.00314 -0.00151 -1.81703 D48 1.29793 0.00001 0.00072 -0.00045 0.00026 1.29820 D49 2.37768 -0.00002 -0.00049 0.00053 0.00004 2.37772 D50 -0.79205 0.00001 -0.00141 0.00322 0.00181 -0.79024 D51 -3.04226 0.00007 -0.00138 0.00331 0.00193 -3.04034 D52 0.04975 -0.00009 0.00005 -0.00211 -0.00206 0.04769 D53 -0.01870 0.00006 -0.00011 0.00098 0.00087 -0.01783 D54 3.07331 -0.00009 0.00133 -0.00444 -0.00311 3.07020 D55 -0.00944 -0.00019 0.00005 -0.00222 -0.00217 -0.01161 D56 3.06904 0.00005 0.00124 -0.00271 -0.00147 3.06757 D57 -3.03040 -0.00028 -0.00103 -0.00035 -0.00138 -3.03178 D58 0.04808 -0.00004 0.00016 -0.00084 -0.00068 0.04741 D59 -3.13793 -0.00009 -0.00012 -0.00154 -0.00166 -3.13959 D60 -0.03509 -0.00002 -0.00011 0.00007 -0.00004 -0.03513 D61 0.05197 0.00006 -0.00151 0.00371 0.00220 0.05417 D62 -3.12838 0.00012 -0.00149 0.00531 0.00382 -3.12456 D63 -3.12055 0.00002 0.00028 0.00033 0.00061 -3.11995 D64 0.05738 0.00005 0.00023 0.00039 0.00063 0.05801 D65 0.06025 -0.00005 0.00027 -0.00132 -0.00105 0.05920 D66 -3.04500 -0.00002 0.00023 -0.00126 -0.00103 -3.04603 D67 -0.03082 0.00007 -0.00021 0.00147 0.00126 -0.02956 D68 3.07265 0.00004 -0.00017 0.00142 0.00125 3.07390 D69 3.05413 0.00020 0.00130 -0.00108 0.00022 3.05434 D70 -0.02295 -0.00002 -0.00000 -0.00040 -0.00041 -0.02336 D71 0.03266 0.00010 0.00151 -0.00065 0.00086 0.03352 D72 3.11466 -0.00006 -0.00156 0.00179 0.00022 3.11488 D73 -3.08128 0.00007 0.00240 -0.00328 -0.00088 -3.08216 D74 0.00071 -0.00008 -0.00067 -0.00084 -0.00151 -0.00080 D75 -0.00108 0.00025 0.00673 -0.00530 0.00144 0.00035 D76 3.13791 0.00016 0.00467 -0.00432 0.00035 3.13826 D77 -3.12936 0.00003 0.00055 -0.00006 0.00050 -3.12887 D78 0.00963 -0.00006 -0.00151 0.00092 -0.00059 0.00904 D79 -3.10333 -0.00001 -0.00197 0.00409 0.00212 -3.10121 D80 0.03522 0.00000 -0.00189 0.00426 0.00237 0.03759 D81 0.04099 0.00008 0.00020 0.00306 0.00326 0.04426 D82 -3.10364 0.00009 0.00028 0.00323 0.00351 -3.10013 D83 3.13987 0.00001 -0.00011 0.00045 0.00034 3.14021 D84 0.00231 0.00002 -0.00014 0.00073 0.00059 0.00290 D85 0.00131 -0.00000 -0.00019 0.00028 0.00009 0.00140 D86 -3.13626 0.00001 -0.00022 0.00057 0.00035 -3.13591 D87 -3.13998 -0.00001 0.00004 -0.00038 -0.00034 -3.14032 D88 0.00200 -0.00001 -0.00001 -0.00034 -0.00035 0.00165 D89 -0.00136 0.00000 0.00012 -0.00021 -0.00010 -0.00145 D90 3.14063 -0.00000 0.00007 -0.00018 -0.00011 3.14052 D91 -0.00047 0.00000 0.00009 -0.00014 -0.00005 -0.00051 D92 -3.14060 0.00001 0.00005 0.00003 0.00008 -3.14052 D93 3.13717 -0.00001 0.00012 -0.00042 -0.00030 3.13687 D94 -0.00297 -0.00000 0.00008 -0.00025 -0.00017 -0.00314 D95 -0.00034 0.00000 0.00008 -0.00008 0.00000 -0.00034 D96 -3.14071 0.00000 0.00007 -0.00006 0.00001 -3.14070 D97 3.13980 -0.00000 0.00013 -0.00025 -0.00013 3.13967 D98 -0.00056 -0.00000 0.00011 -0.00023 -0.00012 -0.00069 D99 0.00029 -0.00001 -0.00016 0.00015 -0.00000 0.00029 D100 -3.14123 -0.00000 -0.00002 0.00002 0.00000 -3.14122 D101 3.14066 -0.00001 -0.00014 0.00013 -0.00001 3.14065 D102 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D103 0.00057 0.00000 0.00005 -0.00000 0.00005 0.00062 D104 -3.14142 0.00001 0.00011 -0.00004 0.00007 -3.14136 D105 -3.14110 -0.00000 -0.00008 0.00013 0.00005 -3.14106 D106 0.00010 0.00000 -0.00003 0.00009 0.00006 0.00015 Item Value Threshold Converged? Maximum Force 0.001512 0.000002 NO RMS Force 0.000234 0.000001 NO Maximum Displacement 0.075139 0.000006 NO RMS Displacement 0.013037 0.000004 NO Predicted change in Energy=-4.944684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178365 5.355388 7.777928 2 9 0 0.027191 7.363910 1.075270 3 9 0 2.836790 10.160722 4.816972 4 8 0 2.570690 5.932449 5.049681 5 1 0 1.621968 5.745313 5.050139 6 7 0 4.954123 6.176457 1.652594 7 7 0 4.795269 8.221737 2.636529 8 7 0 4.641150 7.228699 3.555477 9 7 0 1.769930 7.736269 8.785764 10 7 0 0.083512 9.081548 16.085611 11 6 0 4.983854 7.530513 1.521817 12 6 0 4.727614 6.026687 2.947450 13 6 0 4.276431 7.535148 4.918188 14 6 0 2.757243 7.331308 5.156283 15 6 0 1.970118 8.096216 4.046753 16 6 0 1.283560 7.378729 3.065140 17 6 0 0.690759 8.070160 2.017572 18 6 0 0.724705 9.463105 1.937301 19 6 0 1.431932 10.157979 2.899106 20 6 0 2.048683 9.481948 3.918977 21 6 0 2.367455 7.850608 6.482634 22 6 0 2.085928 7.132223 7.626791 23 6 0 1.813845 5.512269 9.418657 24 6 0 1.626697 6.853852 9.787224 25 6 0 1.295749 7.315900 11.137628 26 6 0 1.187443 6.420299 12.211884 27 6 0 0.875405 6.874114 13.482472 28 6 0 0.665320 8.244292 13.700923 29 6 0 0.772334 9.149221 12.632725 30 6 0 1.084774 8.684065 11.367241 31 6 0 0.345111 8.716639 15.006388 32 1 0 5.157877 8.027830 0.577302 33 1 0 4.622100 5.097252 3.487750 34 1 0 1.243285 6.296334 3.073384 35 1 0 0.165089 9.952390 1.141004 36 1 0 2.312899 8.928736 6.593110 37 1 0 1.739366 4.633847 10.045477 38 1 0 1.350769 5.358041 12.063087 39 1 0 0.794137 6.176778 14.308859 40 1 0 0.609844 10.207761 12.804178 41 1 0 1.169730 9.375714 10.536300 42 1 0 4.556692 8.568747 5.112473 43 1 0 4.819263 6.874798 5.598953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320337 0.000000 3 F 5.682607 5.451269 0.000000 4 O 2.816070 4.930964 4.243024 0.000000 5 H 2.811130 4.578510 4.585412 0.967003 0.000000 6 N 6.774858 5.100785 5.510967 4.156981 4.778332 7 N 6.441904 5.089987 3.514205 4.001611 4.693403 8 N 5.234854 5.240070 3.666585 2.863514 3.681021 9 N 2.617470 7.913754 4.771528 4.225316 4.235645 10 N 9.342927 15.108401 11.650210 11.742855 11.630948 11 C 7.193112 4.979525 4.731377 4.563221 5.190210 12 C 5.502983 5.233278 4.915341 3.013399 3.761052 13 C 4.163093 5.731787 2.996073 2.344245 3.204231 14 C 3.333524 4.910082 2.850797 1.415264 1.953330 15 C 4.634347 3.625045 2.367814 2.459357 2.579678 16 C 5.206241 2.353352 3.636059 2.772513 2.592834 17 C 6.539469 1.351682 4.100309 4.159042 3.933005 18 C 7.286933 2.374078 3.638692 5.055700 4.931210 19 C 6.886577 3.620290 2.377360 4.876150 4.912706 20 C 5.651267 4.081566 1.374133 3.761639 3.927347 21 C 2.817741 5.912131 2.886405 2.402913 2.653311 22 C 1.785646 6.871281 4.198891 2.883738 2.962754 23 C 1.688040 8.731141 6.620426 4.453911 4.378936 24 C 2.566516 8.872244 6.091233 4.917766 4.865065 25 C 3.988760 10.142119 7.100599 6.372010 6.295290 26 C 4.666469 11.236580 8.449605 7.310849 7.206594 27 C 6.045334 12.445804 9.473105 8.652901 8.540245 28 C 6.761431 12.672387 9.344120 9.155274 9.055172 29 C 6.319743 11.718248 8.146846 8.431148 8.354883 30 C 5.015895 10.430051 6.939460 7.049178 6.987891 31 C 8.179821 14.000250 10.588581 10.575487 10.468335 32 H 8.238231 5.197375 5.283132 5.575512 6.141565 33 H 4.944097 5.663125 5.531084 2.710252 3.444101 34 H 4.887994 2.571199 4.529111 2.408353 2.086764 35 H 8.320725 2.592984 4.549080 6.101196 5.924806 36 H 3.767056 6.174115 2.224167 3.380291 3.604488 37 H 2.419736 9.531495 7.686869 5.228331 5.118842 38 H 4.364346 11.247555 8.819307 7.141850 7.028866 39 H 6.726354 13.308845 10.494768 9.431236 9.305663 40 H 7.160236 12.082808 8.291981 9.069478 9.003497 41 H 4.978854 9.739807 6.008830 6.627349 6.594111 42 H 4.804869 6.186034 2.362154 3.301244 4.072871 43 H 3.745782 6.608093 3.916502 2.499160 3.435059 6 7 8 9 10 6 N 0.000000 7 N 2.275200 0.000000 8 N 2.196846 1.361742 0.000000 9 N 7.965815 6.870331 5.988107 0.000000 10 N 15.507237 14.276475 13.461403 7.611935 0.000000 11 C 1.360681 1.325118 2.084301 7.945852 15.444195 12 C 1.323023 2.217993 1.349817 6.764353 14.265733 13 C 3.601307 2.438558 1.443576 4.613149 12.028436 14 C 4.293693 3.360888 2.474311 3.783109 11.386940 15 C 4.280392 3.160058 2.851026 4.756876 12.225558 16 C 4.112636 3.636821 3.396520 5.752385 13.186067 17 C 4.679272 4.153683 4.321898 6.861816 14.117414 18 C 5.363869 4.312703 4.790575 7.139742 14.167971 19 C 5.460049 3.889732 4.394381 6.374297 13.298905 20 C 4.950186 3.282764 3.454005 5.177907 12.330823 21 C 5.729129 4.563391 3.758285 2.382125 9.947300 22 C 6.695600 5.781892 4.807708 1.344598 8.908489 23 C 8.403228 7.888433 6.731766 2.312717 7.757711 24 C 8.814921 7.939987 6.932684 1.342422 6.856656 25 C 10.229755 9.237741 8.287841 2.435738 5.391621 26 C 11.213650 10.389851 9.354944 3.716095 4.827699 27 C 12.532705 11.611025 10.623173 4.858246 3.503739 28 C 12.954999 11.810072 10.943890 5.063303 2.593499 29 C 12.119734 10.815182 10.052491 4.217907 3.521573 30 C 10.753340 9.497729 8.705720 2.834040 4.839786 31 C 14.353374 13.155312 12.320441 6.456578 1.168895 32 H 2.150663 2.099882 3.126523 8.884934 16.351366 33 H 2.154697 3.242988 2.132608 6.570254 13.970666 34 H 3.975340 4.063817 3.556291 5.914563 13.357415 35 H 6.119987 5.164332 5.769168 8.119671 14.970180 36 H 6.241779 4.724039 4.187851 2.554315 9.751979 37 H 9.118925 8.780889 7.567940 3.348556 7.681609 38 H 11.046824 10.436729 9.311573 4.070934 5.625935 39 H 13.322407 12.507366 11.469144 5.821405 3.478437 40 H 12.628618 11.173323 10.519729 4.858160 3.509015 41 H 10.172370 8.768271 8.086552 2.472327 5.662266 42 H 4.225135 2.511500 2.055990 4.685310 11.860947 43 H 4.009940 3.254347 2.081529 4.494032 11.716103 11 12 13 14 15 11 C 0.000000 12 C 2.087961 0.000000 13 C 3.469266 2.522465 0.000000 14 C 4.266945 3.234709 1.551185 0.000000 15 C 3.972143 3.618729 2.528493 1.560674 0.000000 16 C 4.012114 3.701807 3.523568 2.558684 1.396321 17 C 4.355187 4.619161 4.642936 3.829851 2.398961 18 C 4.695518 5.371467 5.021700 4.363211 2.805215 19 C 4.627813 5.285019 4.364300 3.852449 2.420249 20 C 4.262594 4.478769 3.122710 2.580356 1.393827 21 C 5.617625 4.625426 2.488212 1.476758 2.480265 22 C 6.769587 5.486068 3.506733 2.567822 3.709362 23 C 8.745419 7.115560 5.514580 4.729349 5.963100 24 C 8.946805 7.555289 5.585048 4.790795 5.883402 25 C 10.301067 8.973225 6.900287 6.157328 7.165485 26 C 11.398370 9.925597 7.998920 7.285308 8.372015 27 C 12.663629 11.249193 9.238556 8.548437 9.577303 28 C 12.941787 11.707143 9.522575 8.844239 9.743071 29 C 11.992055 10.917830 8.625428 7.946185 8.732836 30 C 10.652037 9.551169 7.286767 6.572907 7.397226 31 C 14.309385 13.109545 10.891418 10.235336 11.096809 32 H 1.081535 3.131662 4.456790 5.216824 4.712067 33 H 3.149050 1.080234 2.847626 3.354504 4.042186 34 H 4.233487 3.497015 3.760044 2.775194 2.171475 35 H 5.406570 6.284188 6.083857 5.450852 3.891900 36 H 5.899750 5.248198 2.933072 2.194013 2.700838 37 H 9.569230 7.826341 6.414307 5.675966 6.930075 38 H 11.359459 9.743973 8.021775 7.319556 8.493692 39 H 13.523859 12.023992 10.107237 9.431669 10.506093 40 H 12.393195 11.471377 9.098107 8.448408 9.110514 41 H 9.960583 9.025806 6.678508 5.970292 6.662729 42 H 3.762075 3.343442 1.088403 2.184306 2.837148 43 H 4.132807 2.785348 1.092780 2.157843 3.466816 16 17 18 19 20 16 C 0.000000 17 C 1.388125 0.000000 18 C 2.434947 1.395669 0.000000 19 C 2.788156 2.384413 1.381336 0.000000 20 C 2.395408 2.729916 2.383341 1.370232 0.000000 21 C 3.616180 4.774546 5.094981 4.363581 3.055360 22 C 4.638234 5.855729 6.297320 5.651010 4.389815 23 C 6.643196 7.910764 8.530301 8.014551 6.786751 24 C 6.751270 7.919778 8.321243 7.642078 6.443701 25 C 8.072741 9.171168 9.464808 8.716031 7.574139 26 C 9.197322 10.338894 10.725663 10.037821 8.881876 27 C 10.437530 11.528597 11.832860 11.095095 9.981875 28 C 10.688840 11.684676 11.826743 10.996779 9.956503 29 C 9.743442 10.670169 10.700135 9.807956 8.813012 30 C 8.406444 9.378083 9.468914 8.602457 7.552641 31 C 12.052555 13.009487 13.095891 12.241116 11.243600 32 H 4.649839 4.693753 4.854135 4.879649 4.790443 33 H 4.065658 5.143446 6.054275 6.011208 5.102351 34 H 1.083175 2.136933 3.404123 3.870175 3.392908 35 H 3.402500 2.141842 1.089338 2.176713 3.389155 36 H 3.988563 4.929913 4.948179 3.991592 2.743509 37 H 7.514468 8.795174 9.491775 9.037763 7.818808 38 H 9.222296 10.426101 10.944179 10.345266 9.155338 39 H 11.318367 12.436693 12.800790 12.101207 10.974866 40 H 10.163964 10.996670 10.892967 9.939253 9.030163 41 H 7.734283 8.631490 8.610951 7.681629 6.676287 42 H 4.039939 4.977192 5.056256 4.145935 2.923779 43 H 4.378966 5.594616 6.072268 5.435298 4.158806 21 22 23 24 25 21 C 0.000000 22 C 1.380010 0.000000 23 C 3.794014 2.430857 0.000000 24 C 3.530235 2.226175 1.403821 0.000000 25 C 4.806603 3.603345 2.544871 1.465129 0.000000 26 C 6.021836 4.726223 3.003167 2.501976 1.402803 27 C 7.223399 5.985064 4.387469 3.770903 2.422842 28 C 7.426705 6.336396 5.207769 4.263169 2.798185 29 C 6.484938 5.554564 4.964111 3.754401 2.422879 30 C 5.118526 4.171510 3.793259 2.477865 1.403249 31 C 8.803083 7.745920 6.606656 5.687891 4.222924 32 H 6.533821 7.741723 9.781624 9.933284 11.266915 33 H 4.651206 5.263547 6.575272 7.193153 8.631781 34 H 3.911842 4.705557 6.418940 6.747850 8.128609 35 H 6.148245 7.328601 9.536908 9.300234 10.400093 36 H 1.085147 2.085059 4.461504 3.870191 4.928333 37 H 4.841063 3.494571 1.081700 2.237814 2.929675 38 H 6.195804 4.834139 2.689095 2.737360 2.166267 39 H 8.156398 6.872528 5.039390 4.647232 3.406747 40 H 6.971892 6.200250 5.912615 4.624360 3.407450 41 H 4.493629 3.786544 4.073110 2.670154 2.149491 42 H 2.680639 3.806583 5.950504 5.777459 6.964615 43 H 2.782887 3.413138 5.047689 5.266358 6.579258 26 27 28 29 30 26 C 0.000000 27 C 1.384815 0.000000 28 C 2.411804 1.403297 0.000000 29 C 2.792209 2.430803 1.404064 0.000000 30 C 2.418387 2.791766 2.411517 1.383993 0.000000 31 C 3.713752 2.449169 1.424740 2.450290 3.713698 32 H 12.398064 13.646027 13.872973 12.877257 11.551780 33 H 9.468782 10.820787 11.396003 10.717729 9.352234 34 H 9.139511 10.431600 10.820035 9.987079 8.632175 35 H 11.665558 12.739394 12.685401 11.535748 10.345549 36 H 6.255359 7.331519 7.328300 6.236898 4.935634 37 H 2.861703 4.192632 5.248921 5.293165 4.310430 38 H 1.084992 2.130517 3.388627 3.877127 3.408429 39 H 2.147393 1.084342 2.158887 3.412523 3.876090 40 H 3.876764 3.412302 2.159269 1.084577 2.147556 41 H 3.397406 3.876153 3.398438 2.145745 1.084463 42 H 8.146736 9.299492 9.434486 8.438751 7.154694 43 H 7.558276 8.814981 9.207207 8.427608 7.105843 31 32 33 34 35 31 C 0.000000 32 H 15.226152 0.000000 33 H 12.809044 4.164859 0.000000 34 H 12.209061 4.955051 3.609139 0.000000 35 H 13.921507 5.380486 6.996036 4.273563 0.000000 36 H 8.642940 6.715318 5.445727 4.523504 5.948648 37 H 6.574478 10.623168 7.178349 7.184709 10.490704 38 H 4.577614 12.391332 9.181831 9.039176 11.908222 39 H 2.671902 14.526675 11.528880 11.245084 13.712890 40 H 2.672688 13.226232 11.358315 10.506610 11.674444 41 H 4.593045 10.812204 8.939024 8.073605 9.466438 42 H 10.754015 4.606712 3.833442 4.505597 6.080560 43 H 10.578764 5.163442 2.766898 4.415964 7.141864 36 37 38 39 40 36 H 0.000000 37 H 5.540203 0.000000 38 H 6.602742 2.178580 0.000000 39 H 8.331428 4.631470 2.454315 0.000000 40 H 6.566099 6.320978 4.961650 4.306606 0.000000 41 H 4.129815 4.801114 4.301808 4.960490 2.479726 42 H 2.712285 6.910521 8.300459 10.220169 8.799222 43 H 3.389524 5.854844 7.491063 9.620360 8.985717 41 42 43 41 H 0.000000 42 H 6.445201 0.000000 43 H 6.629560 1.781872 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): 0.3448403 0.0569985 0.0543006 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 2809.3787513019 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.006621 -0.002844 0.001320 Rot= 1.000000 -0.000001 0.000015 -0.000195 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3175 2983. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3247 1125. Error on total polarization charges = 0.00986 SCF Done: E(RM06L) = -1754.61785235 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000456915 -0.000213987 -0.000309429 2 9 0.000183047 0.000204024 0.000270203 3 9 -0.000210299 0.000152608 0.000043865 4 8 0.000043168 -0.000333460 0.000193347 5 1 -0.000034291 0.000015324 -0.000027527 6 7 0.000122520 -0.000190544 0.000333364 7 7 0.000134216 0.000267601 0.000001350 8 7 -0.000008574 -0.000067394 0.000151563 9 7 0.000149761 0.000034391 -0.000096850 10 7 -0.000034577 0.000790298 -0.000305156 11 6 -0.000231474 -0.000097898 0.000265975 12 6 -0.000071512 -0.000134095 -0.000538023 13 6 0.000219989 0.000010978 -0.000204883 14 6 0.000404255 0.000647917 -0.000277045 15 6 -0.000299018 -0.000578941 -0.000184087 16 6 -0.000034540 0.000094728 0.000194899 17 6 -0.000134702 -0.000495115 -0.000217752 18 6 0.000137861 0.000706873 0.000055524 19 6 -0.000046115 -0.000852692 0.000085430 20 6 -0.000009879 0.000812131 -0.000157782 21 6 -0.000175838 0.000064699 0.000148850 22 6 -0.000397279 0.000284752 0.000086673 23 6 -0.000484202 0.000126694 0.000276864 24 6 0.000314385 -0.000263250 -0.000179657 25 6 0.000024376 -0.000062535 0.000001226 26 6 -0.000044801 0.000109081 0.000178672 27 6 0.000011422 -0.000188398 0.000035812 28 6 -0.000067964 0.001133868 -0.000279513 29 6 0.000070722 -0.000230161 -0.000273705 30 6 -0.000099069 0.000314423 0.000095881 31 6 0.000083390 -0.001763901 0.000598255 32 1 -0.000006719 -0.000023243 0.000090137 33 1 0.000015470 0.000003023 -0.000048564 34 1 0.000057742 0.000001709 -0.000066585 35 1 0.000022010 -0.000010064 0.000060993 36 1 0.000010828 -0.000047852 -0.000002057 37 1 -0.000026980 0.000063296 0.000000726 38 1 0.000004239 0.000016492 0.000013780 39 1 -0.000004156 0.000010689 0.000000062 40 1 0.000002844 0.000002749 -0.000014600 41 1 0.000014004 -0.000067432 0.000006996 42 1 -0.000031426 -0.000195840 0.000070048 43 1 -0.000029746 -0.000051548 -0.000077281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001763901 RMS 0.000302610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001863028 RMS 0.000187915 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.25D-05 DEPred=-4.94D-05 R= 2.53D-01 Trust test= 2.53D-01 RLast= 5.63D-02 DXMaxT set to 3.86D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00277 0.00963 0.01088 0.01142 0.01168 Eigenvalues --- 0.01356 0.01443 0.01568 0.01675 0.01693 Eigenvalues --- 0.01753 0.01800 0.01828 0.02003 0.02044 Eigenvalues --- 0.02049 0.02120 0.02122 0.02133 0.02152 Eigenvalues --- 0.02158 0.02171 0.02172 0.02176 0.02193 Eigenvalues --- 0.02201 0.02209 0.02213 0.02262 0.02291 Eigenvalues --- 0.02323 0.02432 0.02449 0.02480 0.02567 Eigenvalues --- 0.03574 0.04229 0.05470 0.06315 0.07006 Eigenvalues --- 0.07441 0.07620 0.09293 0.12296 0.13095 Eigenvalues --- 0.15827 0.15984 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16014 0.16035 Eigenvalues --- 0.16255 0.17142 0.19461 0.21811 0.22042 Eigenvalues --- 0.22418 0.22924 0.23391 0.23484 0.23663 Eigenvalues --- 0.23704 0.23864 0.24454 0.24879 0.24913 Eigenvalues --- 0.24962 0.24992 0.24999 0.25564 0.25742 Eigenvalues --- 0.26278 0.26472 0.27512 0.27839 0.33009 Eigenvalues --- 0.34185 0.34369 0.34813 0.34856 0.35023 Eigenvalues --- 0.35055 0.35137 0.35161 0.35270 0.35363 Eigenvalues --- 0.35582 0.35598 0.35682 0.36266 0.37375 Eigenvalues --- 0.39596 0.41407 0.41507 0.41662 0.42291 Eigenvalues --- 0.43328 0.44087 0.44167 0.45124 0.45270 Eigenvalues --- 0.45418 0.46176 0.46669 0.46696 0.48357 Eigenvalues --- 0.48656 0.49098 0.50535 0.51167 0.52032 Eigenvalues --- 0.53065 0.53265 0.53800 0.55041 0.56208 Eigenvalues --- 0.58423 0.62559 1.22388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.42731849D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57353 0.22543 0.20103 Iteration 1 RMS(Cart)= 0.00540285 RMS(Int)= 0.00004465 Iteration 2 RMS(Cart)= 0.00004591 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37438 0.00018 -0.00039 0.00109 0.00071 3.37509 R2 3.18993 0.00026 -0.00068 0.00156 0.00089 3.19082 R3 2.55431 -0.00038 0.00028 -0.00089 -0.00061 2.55370 R4 2.59674 -0.00002 -0.00078 0.00105 0.00027 2.59701 R5 1.82737 0.00003 -0.00074 0.00122 0.00048 1.82785 R6 2.67446 0.00030 -0.00015 0.00072 0.00057 2.67503 R7 2.57132 0.00006 0.00030 -0.00044 -0.00014 2.57117 R8 2.50015 -0.00048 -0.00010 -0.00011 -0.00021 2.49994 R9 2.57332 -0.00008 -0.00033 0.00067 0.00033 2.57365 R10 2.50411 -0.00009 -0.00009 0.00005 -0.00004 2.50407 R11 2.55079 0.00026 -0.00009 0.00035 0.00026 2.55105 R12 2.72796 -0.00020 0.00016 -0.00051 -0.00035 2.72761 R13 2.54092 -0.00019 -0.00017 0.00001 -0.00017 2.54075 R14 2.53681 0.00001 0.00046 -0.00071 -0.00025 2.53656 R15 2.20889 -0.00003 0.00012 -0.00020 -0.00008 2.20881 R16 2.04380 -0.00009 -0.00055 0.00079 0.00024 2.04404 R17 2.04135 -0.00003 -0.00054 0.00079 0.00026 2.04160 R18 2.93131 0.00003 -0.00020 0.00030 0.00010 2.93141 R19 2.05678 -0.00018 -0.00061 0.00075 0.00014 2.05692 R20 2.06506 -0.00003 -0.00057 0.00086 0.00029 2.06534 R21 2.94925 0.00014 0.00189 -0.00251 -0.00062 2.94862 R22 2.79067 0.00006 -0.00049 0.00089 0.00040 2.79107 R23 2.63866 -0.00012 -0.00025 0.00023 -0.00002 2.63865 R24 2.63395 0.00053 0.00097 -0.00072 0.00025 2.63420 R25 2.62318 0.00000 -0.00012 0.00020 0.00008 2.62326 R26 2.04690 -0.00000 -0.00039 0.00065 0.00026 2.04716 R27 2.63743 0.00026 0.00025 -0.00003 0.00022 2.63765 R28 2.61035 -0.00046 0.00012 -0.00082 -0.00071 2.60964 R29 2.05855 -0.00006 -0.00035 0.00044 0.00010 2.05865 R30 2.58936 -0.00048 0.00011 -0.00072 -0.00061 2.58875 R31 2.60784 -0.00017 0.00015 -0.00045 -0.00031 2.60754 R32 2.05063 -0.00005 -0.00046 0.00051 0.00005 2.05068 R33 2.65284 -0.00019 -0.00003 -0.00024 -0.00027 2.65256 R34 2.04412 -0.00005 -0.00043 0.00060 0.00017 2.04428 R35 2.76869 0.00007 0.00009 -0.00005 0.00005 2.76874 R36 2.65091 0.00004 0.00019 -0.00028 -0.00009 2.65083 R37 2.65176 0.00011 0.00008 0.00006 0.00014 2.65190 R38 2.61692 -0.00018 -0.00003 -0.00018 -0.00021 2.61671 R39 2.05034 -0.00002 -0.00061 0.00095 0.00034 2.05067 R40 2.65185 0.00002 0.00008 -0.00004 0.00004 2.65189 R41 2.04911 -0.00000 -0.00049 0.00076 0.00027 2.04938 R42 2.65330 0.00009 0.00015 -0.00016 -0.00002 2.65328 R43 2.69237 -0.00007 -0.00027 0.00033 0.00006 2.69242 R44 2.61537 -0.00014 -0.00008 -0.00007 -0.00015 2.61522 R45 2.04955 -0.00000 -0.00048 0.00077 0.00028 2.04984 R46 2.04934 -0.00005 -0.00044 0.00060 0.00016 2.04950 A1 1.54941 -0.00015 0.00012 -0.00054 -0.00041 1.54900 A2 1.89712 -0.00004 0.00100 -0.00171 -0.00071 1.89642 A3 1.78284 -0.00009 -0.00113 0.00193 0.00080 1.78364 A4 1.77562 -0.00028 -0.00141 0.00221 0.00080 1.77642 A5 1.91576 0.00009 0.00091 -0.00147 -0.00057 1.91519 A6 2.10693 -0.00014 -0.00018 -0.00002 -0.00020 2.10673 A7 2.25292 0.00005 -0.00071 0.00146 0.00076 2.25367 A8 1.95282 -0.00009 -0.00021 0.00005 -0.00016 1.95266 A9 2.02098 0.00026 0.00151 -0.00241 -0.00090 2.02008 A10 2.14723 -0.00011 -0.00069 0.00115 0.00046 2.14769 A11 2.11494 -0.00015 -0.00083 0.00125 0.00043 2.11536 A12 1.92946 0.00001 0.00012 -0.00026 -0.00014 1.92932 A13 2.21886 -0.00005 0.00008 -0.00016 -0.00008 2.21878 A14 2.13486 0.00004 -0.00020 0.00042 0.00022 2.13509 A15 1.94382 -0.00008 -0.00045 0.00062 0.00017 1.94399 A16 1.88078 0.00012 0.00058 -0.00030 0.00028 1.88106 A17 1.91165 -0.00005 -0.00036 0.00022 -0.00014 1.91151 A18 1.92792 0.00005 0.00086 -0.00118 -0.00032 1.92760 A19 1.88753 -0.00002 -0.00008 -0.00018 -0.00026 1.88728 A20 1.91213 -0.00001 -0.00057 0.00085 0.00028 1.91241 A21 1.82081 -0.00035 -0.00113 0.00066 -0.00046 1.82035 A22 1.94379 0.00005 -0.00062 0.00026 -0.00036 1.94343 A23 1.96106 0.00000 -0.00051 -0.00076 -0.00127 1.95979 A24 1.89697 0.00042 0.00108 -0.00008 0.00099 1.89796 A25 1.92853 0.00018 -0.00003 0.00121 0.00119 1.92972 A26 1.91034 -0.00028 0.00115 -0.00116 -0.00001 1.91033 A27 2.08970 -0.00012 -0.00164 0.00162 -0.00002 2.08967 A28 2.12235 0.00018 0.00212 -0.00216 -0.00005 2.12231 A29 2.06477 -0.00006 -0.00035 0.00050 0.00015 2.06492 A30 2.07666 0.00002 0.00056 -0.00061 -0.00005 2.07661 A31 2.12516 0.00001 -0.00056 0.00064 0.00008 2.12524 A32 2.08015 -0.00004 0.00011 -0.00027 -0.00016 2.07999 A33 2.06632 0.00002 -0.00018 0.00032 0.00014 2.06646 A34 2.08670 0.00001 0.00045 -0.00066 -0.00021 2.08649 A35 2.12957 -0.00003 -0.00029 0.00039 0.00009 2.12967 A36 2.06516 -0.00015 0.00012 -0.00077 -0.00066 2.06450 A37 2.06898 0.00009 -0.00018 0.00065 0.00047 2.06945 A38 2.14844 0.00006 0.00006 0.00010 0.00016 2.14861 A39 2.09499 0.00043 0.00003 0.00121 0.00124 2.09622 A40 2.05276 0.00031 0.00143 -0.00101 0.00043 2.05318 A41 2.09537 -0.00010 -0.00131 0.00168 0.00037 2.09574 A42 2.13337 -0.00021 -0.00010 -0.00064 -0.00074 2.13263 A43 2.23374 -0.00030 -0.00012 -0.00082 -0.00094 2.23281 A44 2.04214 0.00015 0.00038 0.00018 0.00055 2.04269 A45 2.00704 0.00015 -0.00029 0.00069 0.00040 2.00743 A46 1.96734 0.00013 0.00014 0.00015 0.00029 1.96764 A47 2.18659 -0.00026 -0.00027 -0.00026 -0.00054 2.18606 A48 2.12789 0.00012 0.00005 0.00009 0.00013 2.12802 A49 1.95281 -0.00001 0.00010 -0.00015 -0.00004 1.95277 A50 2.09744 0.00005 -0.00047 0.00085 0.00039 2.09783 A51 2.23287 -0.00004 0.00037 -0.00070 -0.00032 2.23255 A52 2.00215 0.00012 -0.00015 0.00054 0.00040 2.00255 A53 2.09948 -0.00004 0.00030 -0.00066 -0.00036 2.09912 A54 2.18155 -0.00008 -0.00015 0.00011 -0.00004 2.18150 A55 2.11991 -0.00003 -0.00042 0.00057 0.00015 2.12006 A56 2.08548 0.00004 0.00022 -0.00025 -0.00002 2.08545 A57 2.07780 -0.00001 0.00020 -0.00032 -0.00013 2.07767 A58 2.10691 0.00007 -0.00007 0.00019 0.00013 2.10704 A59 2.10414 -0.00003 0.00024 -0.00042 -0.00018 2.10396 A60 2.07212 -0.00005 -0.00017 0.00022 0.00005 2.07218 A61 2.09040 -0.00004 -0.00029 0.00041 0.00012 2.09052 A62 2.10063 0.00003 -0.00013 0.00022 0.00009 2.10072 A63 2.09216 0.00001 0.00042 -0.00063 -0.00021 2.09195 A64 2.09376 -0.00001 0.00049 -0.00078 -0.00029 2.09347 A65 2.09439 -0.00044 -0.00039 0.00009 -0.00031 2.09408 A66 2.09504 0.00045 -0.00009 0.00069 0.00060 2.09564 A67 2.09005 0.00006 -0.00033 0.00059 0.00027 2.09032 A68 2.09134 -0.00001 0.00044 -0.00069 -0.00025 2.09108 A69 2.10180 -0.00004 -0.00011 0.00010 -0.00001 2.10178 A70 2.10744 -0.00007 0.00000 -0.00009 -0.00009 2.10735 A71 2.07679 -0.00002 0.00038 -0.00070 -0.00032 2.07648 A72 2.09895 0.00009 -0.00038 0.00079 0.00041 2.09936 A73 3.12099 0.00186 0.01085 0.01437 0.02521 3.14621 A74 3.14160 0.00000 0.00007 -0.00033 -0.00026 3.14135 D1 -0.01873 0.00019 0.00365 0.00169 0.00534 -0.01339 D2 3.06745 0.00008 0.00205 0.00115 0.00320 3.07065 D3 0.01001 -0.00020 -0.00400 -0.00135 -0.00535 0.00465 D4 3.14031 -0.00005 -0.00070 -0.00113 -0.00182 3.13849 D5 -2.98855 -0.00009 -0.00290 0.00520 0.00229 -2.98625 D6 -0.94533 0.00024 -0.00257 0.00560 0.00303 -0.94230 D7 1.20507 -0.00010 -0.00190 0.00373 0.00182 1.20689 D8 0.00183 0.00010 0.00111 0.00059 0.00170 0.00353 D9 3.13419 0.00000 0.00052 -0.00079 -0.00027 3.13393 D10 -0.01043 -0.00007 -0.00096 -0.00043 -0.00139 -0.01182 D11 3.13409 -0.00002 0.00072 -0.00146 -0.00074 3.13335 D12 -0.01328 0.00002 0.00011 0.00019 0.00030 -0.01298 D13 -3.03441 0.00002 0.00001 0.00035 0.00036 -3.03405 D14 0.00712 -0.00007 -0.00078 -0.00049 -0.00127 0.00585 D15 -3.12543 0.00001 -0.00020 0.00086 0.00066 -3.12477 D16 0.01576 0.00004 0.00058 0.00015 0.00073 0.01649 D17 -3.12859 -0.00001 -0.00099 0.00111 0.00012 -3.12848 D18 3.02386 0.00003 0.00076 -0.00020 0.00057 3.02442 D19 -0.12050 -0.00002 -0.00081 0.00077 -0.00005 -0.12054 D20 1.72643 0.00009 0.00138 -0.00120 0.00018 1.72661 D21 -0.39067 0.00001 0.00021 0.00008 0.00029 -0.39039 D22 -2.46962 -0.00002 0.00076 -0.00089 -0.00013 -2.46976 D23 -1.26894 0.00009 0.00112 -0.00075 0.00037 -1.26857 D24 2.89714 0.00000 -0.00005 0.00053 0.00048 2.89762 D25 0.81819 -0.00002 0.00050 -0.00044 0.00006 0.81825 D26 0.02235 -0.00012 -0.00221 -0.00155 -0.00376 0.01859 D27 -3.06594 -0.00001 -0.00066 -0.00101 -0.00168 -3.06762 D28 -0.01494 -0.00003 -0.00090 0.00052 -0.00039 -0.01532 D29 3.13015 0.00002 -0.00007 0.00148 0.00142 3.13157 D30 1.18707 -0.00003 0.00143 0.00297 0.00440 1.19147 D31 -0.88827 -0.00011 0.00223 0.00235 0.00458 -0.88369 D32 -2.98474 -0.00014 0.00015 0.00309 0.00324 -2.98150 D33 -3.00674 0.00010 0.00243 0.00221 0.00464 -3.00209 D34 1.20111 0.00002 0.00323 0.00160 0.00482 1.20594 D35 -0.89536 -0.00001 0.00115 0.00233 0.00348 -0.89187 D36 -0.91431 0.00010 0.00220 0.00244 0.00464 -0.90968 D37 -2.98965 0.00002 0.00299 0.00182 0.00482 -2.98483 D38 1.19706 -0.00001 0.00092 0.00256 0.00348 1.20054 D39 -0.07531 -0.00015 -0.00114 -0.00488 -0.00603 -0.08133 D40 -3.09378 -0.00022 -0.00229 -0.00451 -0.00680 -3.10057 D41 1.92106 -0.00029 -0.00221 -0.00399 -0.00620 1.91486 D42 -1.09741 -0.00036 -0.00336 -0.00361 -0.00697 -1.10438 D43 -2.25440 0.00002 -0.00089 -0.00326 -0.00415 -2.25855 D44 1.01031 -0.00005 -0.00203 -0.00288 -0.00491 1.00540 D45 0.20868 -0.00006 -0.00003 0.00019 0.00016 0.20885 D46 -2.95927 -0.00006 -0.00138 0.00237 0.00099 -2.95828 D47 -1.81703 0.00025 0.00171 -0.00094 0.00076 -1.81627 D48 1.29820 0.00025 0.00035 0.00123 0.00158 1.29978 D49 2.37772 -0.00020 -0.00034 -0.00086 -0.00120 2.37652 D50 -0.79024 -0.00020 -0.00169 0.00131 -0.00038 -0.79061 D51 -3.04034 -0.00003 -0.00172 0.00203 0.00030 -3.04003 D52 0.04769 -0.00009 0.00091 -0.00315 -0.00224 0.04545 D53 -0.01783 0.00006 -0.00044 0.00148 0.00103 -0.01679 D54 3.07020 -0.00000 0.00219 -0.00370 -0.00151 3.06869 D55 -0.01161 -0.00013 0.00096 -0.00198 -0.00102 -0.01263 D56 3.06757 0.00004 0.00144 -0.00133 0.00010 3.06768 D57 -3.03178 -0.00020 -0.00008 -0.00169 -0.00177 -3.03355 D58 0.04741 -0.00003 0.00039 -0.00104 -0.00064 0.04676 D59 -3.13959 -0.00003 0.00063 -0.00171 -0.00108 -3.14067 D60 -0.03513 -0.00004 -0.00005 -0.00040 -0.00046 -0.03559 D61 0.05417 0.00003 -0.00192 0.00331 0.00139 0.05556 D62 -3.12456 0.00002 -0.00260 0.00461 0.00201 -3.12255 D63 -3.11995 -0.00003 -0.00008 0.00013 0.00005 -3.11990 D64 0.05801 0.00002 -0.00012 0.00071 0.00060 0.05861 D65 0.05920 -0.00002 0.00062 -0.00121 -0.00059 0.05861 D66 -3.04603 0.00003 0.00059 -0.00063 -0.00004 -3.04607 D67 -0.02956 0.00005 -0.00068 0.00169 0.00101 -0.02855 D68 3.07390 0.00000 -0.00064 0.00108 0.00044 3.07434 D69 3.05434 0.00016 0.00075 -0.00000 0.00075 3.05510 D70 -0.02336 -0.00003 0.00017 -0.00057 -0.00040 -0.02376 D71 0.03352 0.00006 0.00062 0.00078 0.00140 0.03492 D72 3.11488 -0.00005 -0.00111 0.00019 -0.00092 3.11396 D73 -3.08216 0.00006 0.00194 -0.00135 0.00059 -3.08157 D74 -0.00080 -0.00005 0.00021 -0.00194 -0.00173 -0.00253 D75 0.00035 0.00018 0.00377 0.00080 0.00457 0.00492 D76 3.13826 0.00012 0.00289 -0.00022 0.00267 3.14093 D77 -3.12887 0.00002 0.00015 0.00054 0.00069 -3.12817 D78 0.00904 -0.00004 -0.00073 -0.00048 -0.00121 0.00784 D79 -3.10121 0.00001 -0.00219 0.00344 0.00125 -3.09996 D80 0.03759 0.00001 -0.00224 0.00371 0.00146 0.03905 D81 0.04426 0.00007 -0.00126 0.00451 0.00325 0.04751 D82 -3.10013 0.00007 -0.00131 0.00478 0.00346 -3.09667 D83 3.14021 0.00000 -0.00022 0.00041 0.00019 3.14041 D84 0.00290 0.00001 -0.00034 0.00078 0.00043 0.00333 D85 0.00140 -0.00000 -0.00016 0.00015 -0.00002 0.00138 D86 -3.13591 0.00000 -0.00029 0.00051 0.00022 -3.13569 D87 -3.14032 -0.00000 0.00017 -0.00040 -0.00023 -3.14055 D88 0.00165 -0.00001 0.00014 -0.00042 -0.00028 0.00137 D89 -0.00145 0.00000 0.00012 -0.00014 -0.00002 -0.00148 D90 3.14052 -0.00000 0.00009 -0.00016 -0.00007 3.14045 D91 -0.00051 0.00000 0.00008 -0.00006 0.00002 -0.00049 D92 -3.14052 0.00000 -0.00000 0.00010 0.00009 -3.14043 D93 3.13687 -0.00000 0.00020 -0.00042 -0.00021 3.13666 D94 -0.00314 -0.00000 0.00012 -0.00026 -0.00014 -0.00328 D95 -0.00034 0.00000 0.00005 -0.00004 0.00002 -0.00032 D96 -3.14070 -0.00000 0.00004 -0.00008 -0.00003 -3.14074 D97 3.13967 0.00000 0.00013 -0.00019 -0.00005 3.13962 D98 -0.00069 -0.00000 0.00012 -0.00023 -0.00011 -0.00079 D99 0.00029 -0.00000 -0.00010 0.00004 -0.00006 0.00023 D100 -3.14122 -0.00000 -0.00001 0.00001 -0.00000 -3.14122 D101 3.14065 -0.00000 -0.00009 0.00008 -0.00001 3.14064 D102 -0.00086 0.00000 -0.00000 0.00005 0.00005 -0.00081 D103 0.00062 0.00000 0.00001 0.00005 0.00006 0.00068 D104 -3.14136 0.00000 0.00004 0.00007 0.00011 -3.14125 D105 -3.14106 -0.00000 -0.00007 0.00008 0.00000 -3.14105 D106 0.00015 0.00000 -0.00005 0.00010 0.00005 0.00020 Item Value Threshold Converged? Maximum Force 0.001863 0.000002 NO RMS Force 0.000188 0.000001 NO Maximum Displacement 0.045318 0.000006 NO RMS Displacement 0.005402 0.000004 NO Predicted change in Energy=-3.188951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181403 5.355712 7.777859 2 9 0 0.036008 7.361161 1.072428 3 9 0 2.828050 10.162114 4.824313 4 8 0 2.569968 5.932206 5.053363 5 1 0 1.620548 5.747310 5.052832 6 7 0 4.948948 6.181762 1.647366 7 7 0 4.796095 8.223527 2.637854 8 7 0 4.640375 7.228049 3.554150 9 7 0 1.773798 7.736545 8.787470 10 7 0 0.080438 9.105529 16.076545 11 6 0 4.981022 7.536037 1.520248 12 6 0 4.722825 6.027852 2.941689 13 6 0 4.278238 7.531677 4.917985 14 6 0 2.758799 7.331236 5.157711 15 6 0 1.971078 8.095091 4.048345 16 6 0 1.288066 7.376829 3.064840 17 6 0 0.694940 8.067894 2.017158 18 6 0 0.724587 9.461162 1.938783 19 6 0 1.427334 10.156072 2.903305 20 6 0 2.044972 9.481448 3.923135 21 6 0 2.369763 7.851586 6.484106 22 6 0 2.088021 7.132972 7.627871 23 6 0 1.810682 5.511620 9.417775 24 6 0 1.628019 6.853307 9.787662 25 6 0 1.296652 7.314888 11.138149 26 6 0 1.187008 6.418983 12.211957 27 6 0 0.874394 6.872320 13.482452 28 6 0 0.664952 8.242510 13.701598 29 6 0 0.773277 9.147707 12.633771 30 6 0 1.086334 8.683139 11.368308 31 6 0 0.344106 8.713840 15.007306 32 1 0 5.155697 8.036097 0.577158 33 1 0 4.615412 5.096556 3.478671 34 1 0 1.252723 6.294109 3.070382 35 1 0 0.164985 9.950200 1.142255 36 1 0 2.315386 8.929762 6.594477 37 1 0 1.732812 4.632918 10.043941 38 1 0 1.350032 5.356560 12.062705 39 1 0 0.792172 6.174616 14.308621 40 1 0 0.611269 10.206392 12.805742 41 1 0 1.172442 9.374951 10.537508 42 1 0 4.561269 8.564080 5.115003 43 1 0 4.820101 6.867671 5.596204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320338 0.000000 3 F 5.678299 5.451374 0.000000 4 O 2.811798 4.930589 4.243960 0.000000 5 H 2.809569 4.578089 4.582661 0.967257 0.000000 6 N 6.776770 5.085127 5.516739 4.162047 4.781653 7 N 6.440546 5.084551 3.523056 4.005056 4.695516 8 N 5.233728 5.232289 3.675129 2.865908 3.682118 9 N 2.617980 7.917240 4.764603 4.222923 4.234154 10 N 9.345767 15.105241 11.630927 11.737900 11.626341 11 C 7.193705 4.968328 4.737976 4.568190 5.193408 12 C 5.504465 5.219013 4.922049 3.017135 3.762945 13 C 4.160579 5.728341 3.005165 2.344103 3.203977 14 C 3.331854 4.909585 2.851285 1.415567 1.953314 15 C 4.632246 3.624808 2.368357 2.459024 2.577584 16 C 5.205334 2.353211 3.636635 2.772080 2.591908 17 C 6.538439 1.351361 4.100737 4.158778 3.931562 18 C 7.285042 2.373756 3.638980 5.055647 4.928767 19 C 6.882830 3.619313 2.377459 4.875387 4.908664 20 C 5.647938 4.081432 1.374277 3.761669 3.924301 21 C 2.817563 5.913814 2.881576 2.402318 2.652894 22 C 1.786021 6.872893 4.193242 2.881355 2.961320 23 C 1.688510 8.730125 6.615288 4.449888 4.375435 24 C 2.566774 8.873991 6.084662 4.914192 4.862293 25 C 3.989073 10.144462 7.093406 6.368499 6.292320 26 C 4.666967 11.238398 8.442827 7.307188 7.203621 27 C 6.045722 12.447914 9.465881 8.649181 8.537030 28 C 6.761945 12.675499 9.336491 9.151970 9.052090 29 C 6.319962 11.721773 8.138719 8.427938 8.351718 30 C 5.016201 10.433406 6.931437 7.046087 6.984964 31 C 8.180317 14.003767 10.581154 10.572272 10.465235 32 H 8.238992 5.187682 5.289255 5.581107 6.145526 33 H 4.947179 5.647068 5.537625 2.713265 3.445385 34 H 4.889107 2.571151 4.529834 2.407970 2.089113 35 H 8.319044 2.593190 4.549107 6.101228 5.922462 36 H 3.767250 6.176496 2.216979 3.380116 3.603813 37 H 2.420494 9.529454 7.682192 5.224447 5.115236 38 H 4.364755 11.248612 8.813184 7.137962 7.025965 39 H 6.726917 13.310766 10.487947 9.427573 9.302603 40 H 7.160588 12.087056 8.283676 9.066672 9.000537 41 H 4.978749 9.743437 6.000105 6.624306 6.591073 42 H 4.800853 6.186066 2.375344 3.300885 4.072579 43 H 3.742775 6.602698 3.926504 2.496571 3.433308 6 7 8 9 10 6 N 0.000000 7 N 2.274475 0.000000 8 N 2.196761 1.361919 0.000000 9 N 7.967435 6.869440 5.988612 0.000000 10 N 15.506516 14.269330 13.458393 7.607378 0.000000 11 C 1.360607 1.325098 2.085103 7.946006 15.439068 12 C 1.322911 2.217808 1.349955 6.766797 14.267035 13 C 3.601260 2.438407 1.443391 4.613795 12.025473 14 C 4.294248 3.361018 2.474345 3.782810 11.381681 15 C 4.277060 3.160175 2.849761 4.756761 12.217737 16 C 4.103593 3.633935 3.391096 5.754461 13.181473 17 C 4.668065 4.150778 4.316728 6.863734 14.111012 18 C 5.355803 4.312496 4.788486 7.140004 14.156896 19 C 5.456582 3.892781 4.395514 6.371620 13.283524 20 C 4.949761 3.286790 3.456888 5.174937 12.316902 21 C 5.730146 4.562793 3.758872 2.381993 9.941240 22 C 6.697474 5.781284 4.808197 1.344509 8.905136 23 C 8.406966 7.888883 6.733157 2.312777 7.762032 24 C 8.817254 7.939393 6.933354 1.342291 6.856935 25 C 10.232215 9.237248 8.288853 2.435397 5.391968 26 C 11.216909 10.389674 9.356172 3.715831 4.834984 27 C 12.535874 11.610806 10.624516 4.857847 3.513816 28 C 12.957771 11.809875 10.945493 5.063022 2.593614 29 C 12.121640 10.814598 10.053808 4.217399 3.512050 30 C 10.755157 9.497074 8.706869 2.833615 4.832983 31 C 14.356323 13.155378 12.322349 6.456430 1.168851 32 H 2.150965 2.100217 3.127456 8.884604 16.344202 33 H 2.154668 3.243080 2.132975 6.574774 13.976562 34 H 3.962282 4.057736 3.547176 5.919225 13.358091 35 H 6.110856 5.163854 5.766840 8.120212 14.958396 36 H 6.241880 4.723087 4.188673 2.554663 9.743485 37 H 9.123866 8.782158 7.570074 3.348567 7.689402 38 H 11.050450 10.436603 9.312590 4.070758 5.637158 39 H 13.326148 12.507447 11.470703 5.821196 3.496051 40 H 12.630221 11.172756 10.521225 4.857790 3.491680 41 H 10.173155 8.767051 8.087214 2.471566 5.652078 42 H 4.224955 2.511451 2.056088 4.684210 11.854384 43 H 4.010037 3.254344 2.081384 4.496563 11.717933 11 12 13 14 15 11 C 0.000000 12 C 2.088489 0.000000 13 C 3.469660 2.522874 0.000000 14 C 4.267477 3.235268 1.551238 0.000000 15 C 3.970338 3.615284 2.529169 1.560344 0.000000 16 C 4.006125 3.692218 3.521257 2.558368 1.396312 17 C 4.347447 4.608730 4.641374 3.829525 2.398956 18 C 4.690258 5.364639 5.022648 4.363039 2.805377 19 C 4.626675 5.282417 4.367383 3.851603 2.419590 20 C 4.263670 4.479002 3.127109 2.580144 1.393961 21 C 5.617663 4.627270 2.489448 1.476969 2.480157 22 C 6.770154 5.488514 3.507064 2.567283 3.708417 23 C 8.747586 7.119464 5.515213 4.728432 5.960774 24 C 8.947563 7.558210 5.585481 4.789940 5.882132 25 C 10.301822 8.976474 6.901254 6.156605 7.164418 26 C 11.399780 9.929393 7.999738 7.284580 8.370702 27 C 12.664883 11.253055 9.239643 8.547684 9.576025 28 C 12.942676 11.710964 9.524336 8.843790 9.742330 29 C 11.992206 10.921029 8.627263 7.945649 8.732254 30 C 10.652171 9.554189 7.288401 6.572389 7.396650 31 C 14.310449 13.113612 10.893544 10.235080 11.096338 32 H 1.081661 3.132321 4.457258 5.217607 4.711096 33 H 3.149629 1.080370 2.848706 3.355589 4.038346 34 H 4.224395 3.482680 3.754857 2.775039 2.171631 35 H 5.400488 6.276677 6.084754 5.450755 3.892141 36 H 5.898803 5.249733 2.935652 2.194583 2.701483 37 H 9.572477 7.831220 6.415405 5.675280 6.927523 38 H 11.361233 9.747784 8.022004 7.318668 8.492068 39 H 13.525621 12.028246 10.108329 9.431041 10.504823 40 H 12.393059 11.474521 9.100411 8.448123 9.110360 41 H 9.959813 9.027999 6.680020 5.969549 6.662214 42 H 3.762357 3.343927 1.088476 2.184176 2.840211 43 H 4.133525 2.785895 1.092932 2.157807 3.466895 16 17 18 19 20 16 C 0.000000 17 C 1.388167 0.000000 18 C 2.435151 1.395786 0.000000 19 C 2.787415 2.383725 1.380962 0.000000 20 C 2.395622 2.730105 2.383586 1.369908 0.000000 21 C 3.617574 4.775506 5.094831 4.361303 3.052951 22 C 4.639035 5.856181 6.296439 5.647757 4.386600 23 C 6.641680 7.908765 8.527239 8.009757 6.782735 24 C 6.751739 7.920012 8.319976 7.638252 6.440004 25 C 8.073551 9.171781 9.463725 8.712179 7.570363 26 C 9.197685 10.339002 10.724121 10.033672 8.878026 27 C 10.438022 11.528859 11.831350 11.090858 9.977893 28 C 10.690102 11.685783 11.825924 10.993001 9.952776 29 C 9.745022 10.671673 10.699691 9.804415 8.809300 30 C 8.408016 9.379538 9.468481 8.598959 7.548966 31 C 12.054093 13.010930 13.095402 12.237657 11.240152 32 H 4.645618 4.687533 4.849698 4.879133 4.791786 33 H 4.054889 5.131761 6.046450 6.007793 5.102155 34 H 1.083310 2.136988 3.404360 3.869517 3.393226 35 H 3.402923 2.142284 1.089389 2.176512 3.389303 36 H 3.990654 4.931583 4.948587 3.989639 2.741085 37 H 7.512303 8.792354 9.487995 9.032565 7.814727 38 H 9.222088 10.425618 10.942246 10.340981 9.151516 39 H 11.318738 12.436801 12.799174 12.096969 10.971005 40 H 10.166103 10.998806 10.893071 9.936133 9.026724 41 H 7.736060 8.633237 8.610811 7.678292 6.672524 42 H 4.040617 4.979091 5.060954 4.153021 2.931528 43 H 4.375193 5.591696 6.072574 5.438395 4.163211 21 22 23 24 25 21 C 0.000000 22 C 1.379849 0.000000 23 C 3.793999 2.430938 0.000000 24 C 3.529904 2.225873 1.403676 0.000000 25 C 4.806218 3.602973 2.544738 1.465155 0.000000 26 C 6.021589 4.726039 3.003286 2.502066 1.402758 27 C 7.223014 5.984726 4.387452 3.770913 2.422793 28 C 7.426398 6.336115 5.207839 4.263365 2.798356 29 C 6.484371 5.553984 4.963866 3.754357 2.422815 30 C 5.118017 4.171003 3.793124 2.477933 1.403324 31 C 8.802937 7.745737 6.606657 5.688119 4.223125 32 H 6.533568 7.742017 9.783590 9.933624 11.267072 33 H 4.654651 5.267880 6.581167 7.198198 8.637290 34 H 3.914975 4.708728 6.419736 6.750955 8.132207 35 H 6.148219 7.327896 9.533810 9.299154 10.399204 36 H 1.085173 2.085198 4.461999 3.870474 4.928549 37 H 4.841276 3.494830 1.081787 2.237585 2.929247 38 H 6.195625 4.834048 2.689218 2.737398 2.166264 39 H 8.156228 6.872415 5.039573 4.647401 3.406848 40 H 6.971405 6.199762 5.912511 4.624475 3.407552 41 H 4.492692 3.785596 4.072650 2.669927 2.149432 42 H 2.680446 3.805198 5.949546 5.776196 6.963943 43 H 2.785788 3.415013 5.049741 5.268578 6.582390 26 27 28 29 30 26 C 0.000000 27 C 1.384703 0.000000 28 C 2.411809 1.403321 0.000000 29 C 2.791959 2.430612 1.404055 0.000000 30 C 2.418322 2.791700 2.411629 1.383916 0.000000 31 C 3.713601 2.448996 1.424770 2.450734 3.714047 32 H 12.398955 13.646632 13.873007 12.876459 11.551074 33 H 9.474864 10.827012 11.402254 10.723324 9.357583 34 H 9.142663 10.434973 10.824255 9.991561 8.636592 35 H 11.664146 12.738017 12.684765 11.535552 10.345361 36 H 6.255663 7.331694 7.328535 6.236880 4.935672 37 H 2.861507 4.192274 5.248612 5.292565 4.310008 38 H 1.085170 2.130596 3.388806 3.877055 3.408497 39 H 2.147467 1.084484 2.158900 3.412441 3.876165 40 H 3.876664 3.412214 2.159230 1.084727 2.147603 41 H 3.397313 3.876170 3.398740 2.145994 1.084550 42 H 8.145786 9.298888 9.434739 8.439276 7.154941 43 H 7.561009 8.818250 9.211561 8.432241 7.110143 31 32 33 34 35 31 C 0.000000 32 H 15.226290 0.000000 33 H 12.815546 4.165524 0.000000 34 H 12.213551 4.948120 3.592841 0.000000 35 H 13.921218 5.374972 6.987345 4.274090 0.000000 36 H 8.643394 6.713727 5.449021 4.527158 5.949138 37 H 6.573996 10.626277 7.185201 7.184745 10.486733 38 H 4.577542 12.392772 9.187816 9.041589 11.906389 39 H 2.671439 14.527854 11.535476 11.248306 13.711367 40 H 2.673195 13.224987 11.363883 10.511643 11.674833 41 H 4.593724 10.810524 8.943483 8.078119 9.466608 42 H 10.754746 4.606967 3.834610 4.503301 6.085340 43 H 10.583558 5.164172 2.768157 4.408507 7.142110 36 37 38 39 40 36 H 0.000000 37 H 5.540854 0.000000 38 H 6.603120 2.178437 0.000000 39 H 8.331808 4.631320 2.454498 0.000000 40 H 6.566096 6.320523 4.961728 4.306575 0.000000 41 H 4.129408 4.800469 4.301771 4.960650 2.480140 42 H 2.714139 6.910039 8.298843 10.219503 8.800406 43 H 3.394460 5.857289 7.492694 9.623448 8.991038 41 42 43 41 H 0.000000 42 H 6.445558 0.000000 43 H 6.633879 1.782233 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): 0.3451502 0.0570110 0.0543089 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 2809.5998091704 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-38711.chk" B after Tr= 0.008231 -0.004433 0.003657 Rot= 1.000000 0.000118 0.000008 -0.000275 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36918192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2476 1692. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3288 1775. Error on total polarization charges = 0.00986 SCF Done: E(RM06L) = -1754.61787978 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000072816 -0.000107979 -0.000042908 2 9 0.000060146 0.000056752 0.000142068 3 9 -0.000107589 0.000031484 -0.000159210 4 8 -0.000137019 -0.000326984 -0.000006184 5 1 0.000198393 0.000014394 -0.000046691 6 7 -0.000067059 -0.000435174 0.000059363 7 7 -0.000017747 0.000529593 0.000138715 8 7 0.000073978 0.000006513 -0.000327855 9 7 0.000003151 0.000028909 -0.000225127 10 7 0.000005928 -0.000144270 0.000118003 11 6 -0.000042262 -0.000222662 0.000653936 12 6 0.000029652 -0.000100234 -0.000402717 13 6 0.000083131 0.000099938 -0.000070679 14 6 0.000221080 0.000424786 -0.000097100 15 6 -0.000243958 -0.000359809 -0.000094813 16 6 0.000065174 0.000043690 0.000055340 17 6 -0.000045876 -0.000334268 -0.000194353 18 6 0.000039484 0.000483897 0.000009764 19 6 0.000032358 -0.000405036 0.000093078 20 6 -0.000007861 0.000568534 0.000006360 21 6 -0.000023137 0.000088371 0.000060070 22 6 0.000019881 0.000159910 0.000138030 23 6 -0.000011748 0.000038446 0.000190037 24 6 0.000022907 -0.000259537 -0.000019580 25 6 -0.000012639 -0.000034991 0.000035189 26 6 0.000020409 -0.000148986 0.000067048 27 6 0.000009123 -0.000153313 0.000028024 28 6 0.000000313 -0.000163465 0.000151432 29 6 -0.000006146 0.000171893 -0.000054202 30 6 -0.000058566 0.000184028 0.000049181 31 6 -0.000005581 0.000306605 -0.000304415 32 1 -0.000045103 -0.000070576 0.000184326 33 1 0.000041927 0.000087586 -0.000085902 34 1 0.000015951 0.000086949 0.000004703 35 1 0.000031702 -0.000055217 0.000085412 36 1 0.000002123 -0.000131539 0.000003887 37 1 0.000002346 0.000101976 -0.000052553 38 1 -0.000010333 0.000124844 0.000020602 39 1 0.000008502 0.000054139 -0.000094236 40 1 0.000015624 -0.000084289 -0.000032155 41 1 -0.000011261 -0.000063571 0.000092176 42 1 0.000002076 -0.000157294 0.000019635 43 1 -0.000078658 0.000065958 -0.000095701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653936 RMS 0.000168887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583646 RMS 0.000120290 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -2.74D-05 DEPred=-3.19D-05 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 6.4870D-01 1.0565D-01 Trust test= 8.60D-01 RLast= 3.52D-02 DXMaxT set to 3.86D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00307 0.00883 0.01080 0.01121 0.01174 Eigenvalues --- 0.01350 0.01462 0.01568 0.01683 0.01715 Eigenvalues --- 0.01758 0.01801 0.01827 0.02006 0.02044 Eigenvalues --- 0.02049 0.02121 0.02126 0.02130 0.02159 Eigenvalues --- 0.02166 0.02172 0.02174 0.02179 0.02184 Eigenvalues --- 0.02209 0.02212 0.02221 0.02267 0.02293 Eigenvalues --- 0.02323 0.02431 0.02450 0.02480 0.02601 Eigenvalues --- 0.03630 0.04633 0.05480 0.06599 0.07129 Eigenvalues --- 0.07426 0.08402 0.09284 0.12584 0.13519 Eigenvalues --- 0.15704 0.15983 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16013 0.16088 Eigenvalues --- 0.16285 0.17238 0.18794 0.22037 0.22112 Eigenvalues --- 0.22291 0.22957 0.23387 0.23512 0.23664 Eigenvalues --- 0.23726 0.24004 0.24546 0.24904 0.24943 Eigenvalues --- 0.24989 0.24997 0.25153 0.25342 0.26025 Eigenvalues --- 0.26240 0.26459 0.27754 0.30885 0.32722 Eigenvalues --- 0.34175 0.34291 0.34810 0.34875 0.34963 Eigenvalues --- 0.35047 0.35140 0.35168 0.35276 0.35403 Eigenvalues --- 0.35587 0.35668 0.35959 0.36281 0.37181 Eigenvalues --- 0.39772 0.41406 0.41526 0.41850 0.42284 Eigenvalues --- 0.43363 0.43701 0.44138 0.45132 0.45220 Eigenvalues --- 0.46004 0.46230 0.46682 0.46717 0.48155 Eigenvalues --- 0.48694 0.49216 0.50694 0.51008 0.51781 Eigenvalues --- 0.53088 0.53645 0.53852 0.55112 0.55997 Eigenvalues --- 0.58697 0.64664 1.22401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.49261591D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01918 0.03958 0.10689 -0.16565 Iteration 1 RMS(Cart)= 0.00831811 RMS(Int)= 0.00001562 Iteration 2 RMS(Cart)= 0.00003173 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37509 0.00011 0.00013 0.00051 0.00064 3.37573 R2 3.19082 0.00006 0.00027 0.00036 0.00063 3.19145 R3 2.55370 -0.00016 -0.00008 -0.00046 -0.00054 2.55317 R4 2.59701 -0.00015 0.00035 -0.00099 -0.00064 2.59637 R5 1.82785 -0.00020 0.00033 -0.00040 -0.00007 1.82778 R6 2.67503 0.00030 0.00003 0.00081 0.00084 2.67587 R7 2.57117 0.00013 -0.00014 0.00026 0.00012 2.57129 R8 2.49994 -0.00055 0.00002 -0.00063 -0.00061 2.49933 R9 2.57365 -0.00030 0.00008 -0.00022 -0.00014 2.57351 R10 2.50407 -0.00009 0.00005 -0.00018 -0.00013 2.50394 R11 2.55105 0.00022 0.00004 0.00032 0.00036 2.55140 R12 2.72761 -0.00017 -0.00006 -0.00034 -0.00039 2.72722 R13 2.54075 -0.00011 0.00012 -0.00045 -0.00033 2.54043 R14 2.53656 0.00016 -0.00019 0.00048 0.00029 2.53685 R15 2.20881 0.00006 -0.00005 0.00006 0.00001 2.20882 R16 2.04404 -0.00020 0.00024 -0.00050 -0.00025 2.04379 R17 2.04160 -0.00013 0.00026 -0.00039 -0.00013 2.04147 R18 2.93141 -0.00006 0.00012 -0.00032 -0.00020 2.93121 R19 2.05692 -0.00014 0.00031 -0.00048 -0.00017 2.05675 R20 2.06534 -0.00014 0.00026 -0.00041 -0.00015 2.06519 R21 2.94862 0.00018 -0.00089 0.00138 0.00049 2.94912 R22 2.79107 0.00012 0.00024 -0.00003 0.00021 2.79127 R23 2.63865 -0.00010 0.00014 -0.00032 -0.00018 2.63846 R24 2.63420 0.00040 -0.00054 0.00124 0.00070 2.63490 R25 2.62326 -0.00000 0.00005 -0.00001 0.00004 2.62330 R26 2.04716 -0.00009 0.00018 -0.00024 -0.00007 2.04709 R27 2.63765 0.00022 -0.00016 0.00068 0.00051 2.63817 R28 2.60964 -0.00020 0.00002 -0.00078 -0.00076 2.60888 R29 2.05865 -0.00010 0.00017 -0.00035 -0.00018 2.05847 R30 2.58875 -0.00027 0.00002 -0.00065 -0.00063 2.58812 R31 2.60754 0.00008 -0.00000 0.00012 0.00011 2.60765 R32 2.05068 -0.00013 0.00023 -0.00046 -0.00023 2.05045 R33 2.65256 -0.00016 0.00003 -0.00054 -0.00050 2.65206 R34 2.04428 -0.00011 0.00021 -0.00036 -0.00015 2.04413 R35 2.76874 0.00009 -0.00005 0.00022 0.00018 2.76892 R36 2.65083 0.00004 -0.00008 0.00012 0.00004 2.65087 R37 2.65190 0.00012 -0.00008 0.00029 0.00021 2.65211 R38 2.61671 -0.00007 0.00005 -0.00022 -0.00018 2.61653 R39 2.05067 -0.00012 0.00028 -0.00039 -0.00011 2.05056 R40 2.65189 0.00008 -0.00007 0.00022 0.00015 2.65204 R41 2.04938 -0.00011 0.00023 -0.00033 -0.00010 2.04928 R42 2.65328 0.00004 -0.00006 0.00010 0.00004 2.65332 R43 2.69242 -0.00012 0.00014 -0.00032 -0.00018 2.69225 R44 2.61522 -0.00011 0.00007 -0.00027 -0.00019 2.61503 R45 2.04984 -0.00009 0.00022 -0.00028 -0.00007 2.04977 R46 2.04950 -0.00011 0.00021 -0.00036 -0.00015 2.04935 A1 1.54900 0.00001 0.00001 -0.00020 -0.00019 1.54881 A2 1.89642 0.00005 -0.00047 0.00035 -0.00012 1.89630 A3 1.78364 -0.00037 0.00037 -0.00101 -0.00064 1.78300 A4 1.77642 -0.00058 0.00048 -0.00151 -0.00103 1.77539 A5 1.91519 0.00032 -0.00032 0.00081 0.00048 1.91567 A6 2.10673 -0.00020 0.00012 -0.00069 -0.00057 2.10616 A7 2.25367 -0.00012 0.00019 -0.00018 0.00002 2.25369 A8 1.95266 0.00002 0.00017 -0.00018 -0.00002 1.95264 A9 2.02008 0.00058 -0.00050 0.00160 0.00110 2.02118 A10 2.14769 -0.00026 0.00022 -0.00068 -0.00046 2.14723 A11 2.11536 -0.00032 0.00029 -0.00092 -0.00063 2.11473 A12 1.92932 0.00006 -0.00001 0.00010 0.00009 1.92940 A13 2.21878 -0.00006 -0.00006 -0.00012 -0.00018 2.21859 A14 2.13509 0.00001 0.00009 0.00001 0.00010 2.13518 A15 1.94399 -0.00011 0.00027 -0.00038 -0.00011 1.94388 A16 1.88106 0.00010 -0.00018 0.00114 0.00096 1.88202 A17 1.91151 -0.00003 0.00000 -0.00071 -0.00071 1.91080 A18 1.92760 0.00008 -0.00027 0.00090 0.00063 1.92823 A19 1.88728 -0.00001 -0.00008 -0.00063 -0.00071 1.88656 A20 1.91241 -0.00003 0.00027 -0.00034 -0.00008 1.91234 A21 1.82035 -0.00022 0.00054 -0.00183 -0.00129 1.81906 A22 1.94343 0.00000 0.00032 -0.00078 -0.00045 1.94298 A23 1.95979 0.00006 0.00048 -0.00110 -0.00061 1.95918 A24 1.89796 0.00021 -0.00059 0.00180 0.00121 1.89917 A25 1.92972 0.00006 -0.00011 0.00109 0.00097 1.93069 A26 1.91033 -0.00011 -0.00062 0.00083 0.00021 1.91054 A27 2.08967 -0.00011 0.00086 -0.00130 -0.00044 2.08923 A28 2.12231 0.00018 -0.00110 0.00151 0.00041 2.12272 A29 2.06492 -0.00007 0.00017 -0.00008 0.00009 2.06501 A30 2.07661 0.00008 -0.00027 0.00070 0.00043 2.07704 A31 2.12524 -0.00005 0.00028 -0.00057 -0.00029 2.12495 A32 2.07999 -0.00003 -0.00006 -0.00011 -0.00016 2.07983 A33 2.06646 -0.00001 0.00009 -0.00002 0.00007 2.06653 A34 2.08649 0.00007 -0.00020 0.00040 0.00020 2.08669 A35 2.12967 -0.00006 0.00012 -0.00041 -0.00029 2.12938 A36 2.06450 -0.00006 0.00001 -0.00079 -0.00079 2.06371 A37 2.06945 0.00002 0.00003 0.00038 0.00041 2.06986 A38 2.14861 0.00004 -0.00004 0.00040 0.00036 2.14896 A39 2.09622 0.00021 -0.00012 0.00190 0.00177 2.09800 A40 2.05318 0.00021 -0.00079 0.00185 0.00106 2.05425 A41 2.09574 -0.00011 0.00065 -0.00049 0.00017 2.09591 A42 2.13263 -0.00009 0.00011 -0.00135 -0.00124 2.13139 A43 2.23281 0.00008 0.00025 -0.00026 -0.00001 2.23279 A44 2.04269 -0.00002 -0.00030 0.00056 0.00025 2.04295 A45 2.00743 -0.00006 0.00007 -0.00031 -0.00024 2.00719 A46 1.96764 -0.00004 -0.00016 0.00017 0.00001 1.96765 A47 2.18606 0.00005 0.00027 -0.00034 -0.00007 2.18599 A48 2.12802 -0.00001 -0.00003 0.00008 0.00004 2.12807 A49 1.95277 -0.00001 -0.00006 0.00003 -0.00004 1.95274 A50 2.09783 0.00002 0.00021 -0.00008 0.00013 2.09796 A51 2.23255 -0.00001 -0.00016 0.00007 -0.00010 2.23246 A52 2.00255 0.00002 0.00002 0.00020 0.00022 2.00277 A53 2.09912 0.00004 -0.00010 -0.00003 -0.00013 2.09899 A54 2.18150 -0.00006 0.00009 -0.00017 -0.00009 2.18142 A55 2.12006 -0.00005 0.00021 -0.00029 -0.00008 2.11998 A56 2.08545 0.00004 -0.00011 0.00023 0.00012 2.08557 A57 2.07767 0.00001 -0.00010 0.00005 -0.00004 2.07763 A58 2.10704 -0.00002 0.00006 -0.00003 0.00003 2.10707 A59 2.10396 0.00001 -0.00011 0.00005 -0.00006 2.10390 A60 2.07218 0.00001 0.00005 -0.00002 0.00003 2.07221 A61 2.09052 -0.00002 0.00011 -0.00012 -0.00001 2.09051 A62 2.10072 -0.00001 0.00009 -0.00011 -0.00003 2.10069 A63 2.09195 0.00003 -0.00020 0.00023 0.00004 2.09199 A64 2.09347 0.00005 -0.00023 0.00024 0.00001 2.09349 A65 2.09408 0.00006 0.00006 -0.00002 0.00004 2.09412 A66 2.09564 -0.00011 0.00017 -0.00022 -0.00006 2.09558 A67 2.09032 -0.00004 0.00017 -0.00019 -0.00002 2.09030 A68 2.09108 0.00004 -0.00021 0.00025 0.00004 2.09112 A69 2.10178 0.00000 0.00004 -0.00006 -0.00002 2.10176 A70 2.10735 0.00001 -0.00002 0.00004 0.00003 2.10737 A71 2.07648 0.00000 -0.00017 0.00006 -0.00011 2.07637 A72 2.09936 -0.00002 0.00019 -0.00010 0.00008 2.09944 A73 3.14621 -0.00040 0.00258 -0.00830 -0.00573 3.14048 A74 3.14135 0.00003 0.00019 0.00061 0.00079 3.14214 D1 -0.01339 -0.00005 -0.00363 0.00277 -0.00086 -0.01425 D2 3.07065 -0.00004 -0.00219 0.00107 -0.00111 3.06954 D3 0.00465 0.00004 0.00382 -0.00321 0.00060 0.00525 D4 3.13849 0.00002 0.00092 -0.00063 0.00029 3.13877 D5 -2.98625 -0.00003 0.00134 -0.00008 0.00126 -2.98499 D6 -0.94230 0.00010 0.00111 0.00061 0.00173 -0.94057 D7 1.20689 0.00001 0.00090 0.00031 0.00121 1.20810 D8 0.00353 -0.00003 -0.00110 0.00083 -0.00028 0.00326 D9 3.13393 0.00001 -0.00026 0.00037 0.00011 3.13404 D10 -0.01182 0.00002 0.00098 -0.00078 0.00021 -0.01162 D11 3.13335 0.00002 -0.00024 0.00057 0.00033 3.13368 D12 -0.01298 -0.00001 -0.00006 -0.00002 -0.00008 -0.01306 D13 -3.03405 0.00001 0.00002 0.00043 0.00045 -3.03359 D14 0.00585 0.00002 0.00074 -0.00051 0.00023 0.00608 D15 -3.12477 -0.00002 -0.00009 -0.00007 -0.00015 -3.12492 D16 0.01649 -0.00000 -0.00063 0.00056 -0.00007 0.01642 D17 -3.12848 -0.00000 0.00052 -0.00072 -0.00019 -3.12867 D18 3.02442 -0.00003 -0.00073 0.00002 -0.00071 3.02371 D19 -0.12054 -0.00002 0.00042 -0.00126 -0.00083 -0.12138 D20 1.72661 0.00009 -0.00038 0.00166 0.00129 1.72790 D21 -0.39039 -0.00001 -0.00009 0.00004 -0.00005 -0.39044 D22 -2.46976 -0.00002 -0.00031 0.00018 -0.00013 -2.46988 D23 -1.26857 0.00008 -0.00024 0.00215 0.00191 -1.26666 D24 2.89762 -0.00002 0.00005 0.00052 0.00057 2.89819 D25 0.81825 -0.00003 -0.00017 0.00067 0.00050 0.81875 D26 0.01859 0.00005 0.00237 -0.00149 0.00088 0.01948 D27 -3.06762 0.00003 0.00097 0.00016 0.00113 -3.06650 D28 -0.01532 -0.00002 0.00059 -0.00102 -0.00043 -0.01575 D29 3.13157 -0.00002 -0.00037 -0.00008 -0.00045 3.13112 D30 1.19147 -0.00010 -0.00524 -0.00317 -0.00841 1.18306 D31 -0.88369 -0.00009 -0.00561 -0.00216 -0.00778 -0.89146 D32 -2.98150 -0.00012 -0.00441 -0.00498 -0.00939 -2.99089 D33 -3.00209 0.00000 -0.00547 -0.00138 -0.00685 -3.00894 D34 1.20594 0.00001 -0.00585 -0.00038 -0.00622 1.19972 D35 -0.89187 -0.00002 -0.00464 -0.00320 -0.00783 -0.89971 D36 -0.90968 0.00001 -0.00535 -0.00166 -0.00701 -0.91669 D37 -2.98483 0.00002 -0.00573 -0.00065 -0.00638 -2.99121 D38 1.20054 -0.00001 -0.00453 -0.00347 -0.00799 1.19255 D39 -0.08133 0.00001 0.00099 -0.00471 -0.00372 -0.08505 D40 -3.10057 0.00000 0.00166 -0.00595 -0.00429 -3.10486 D41 1.91486 -0.00012 0.00148 -0.00629 -0.00482 1.91004 D42 -1.10438 -0.00014 0.00215 -0.00754 -0.00539 -1.10977 D43 -2.25855 0.00001 0.00059 -0.00336 -0.00276 -2.26131 D44 1.00540 -0.00000 0.00126 -0.00460 -0.00333 1.00206 D45 0.20885 -0.00006 -0.00006 -0.00013 -0.00018 0.20866 D46 -2.95828 -0.00006 0.00055 -0.00059 -0.00004 -2.95832 D47 -1.81627 0.00014 -0.00095 0.00213 0.00118 -1.81509 D48 1.29978 0.00014 -0.00034 0.00166 0.00133 1.30111 D49 2.37652 -0.00009 0.00024 -0.00129 -0.00105 2.37547 D50 -0.79061 -0.00009 0.00085 -0.00176 -0.00090 -0.79151 D51 -3.04003 -0.00003 0.00086 -0.00136 -0.00049 -3.04053 D52 0.04545 -0.00002 -0.00019 -0.00086 -0.00105 0.04440 D53 -0.01679 0.00000 0.00013 -0.00004 0.00009 -0.01671 D54 3.06869 0.00001 -0.00092 0.00045 -0.00047 3.06822 D55 -0.01263 0.00001 -0.00017 0.00111 0.00093 -0.01170 D56 3.06768 0.00002 -0.00075 0.00148 0.00073 3.06841 D57 -3.03355 0.00001 0.00044 -0.00003 0.00040 -3.03314 D58 0.04676 0.00001 -0.00014 0.00034 0.00020 0.04696 D59 -3.14067 0.00002 -0.00005 0.00038 0.00032 -3.14035 D60 -0.03559 -0.00001 0.00005 -0.00048 -0.00043 -0.03602 D61 0.05556 0.00002 0.00096 -0.00009 0.00087 0.05643 D62 -3.12255 -0.00002 0.00106 -0.00094 0.00012 -3.12243 D63 -3.11990 -0.00002 -0.00011 -0.00024 -0.00035 -3.12025 D64 0.05861 -0.00001 -0.00008 0.00034 0.00027 0.05887 D65 0.05861 0.00001 -0.00022 0.00063 0.00041 0.05903 D66 -3.04607 0.00003 -0.00018 0.00121 0.00103 -3.04504 D67 -0.02855 -0.00000 0.00021 -0.00032 -0.00011 -0.02866 D68 3.07434 -0.00002 0.00017 -0.00093 -0.00076 3.07358 D69 3.05510 0.00001 -0.00067 0.00030 -0.00037 3.05472 D70 -0.02376 -0.00001 -0.00003 -0.00016 -0.00019 -0.02395 D71 0.03492 -0.00002 -0.00073 0.00058 -0.00016 0.03476 D72 3.11396 -0.00001 0.00083 -0.00126 -0.00043 3.11353 D73 -3.08157 -0.00002 -0.00133 0.00102 -0.00031 -3.08188 D74 -0.00253 -0.00000 0.00024 -0.00082 -0.00058 -0.00311 D75 0.00492 -0.00002 -0.00344 0.00319 -0.00025 0.00467 D76 3.14093 -0.00001 -0.00243 0.00221 -0.00022 3.14071 D77 -3.12817 0.00000 -0.00025 0.00035 0.00010 -3.12808 D78 0.00784 0.00001 0.00075 -0.00063 0.00012 0.00796 D79 -3.09996 0.00004 0.00121 0.00046 0.00166 -3.09830 D80 0.03905 0.00003 0.00118 0.00040 0.00158 0.04063 D81 0.04751 0.00003 0.00015 0.00149 0.00163 0.04914 D82 -3.09667 0.00003 0.00012 0.00143 0.00155 -3.09512 D83 3.14041 -0.00000 0.00008 -0.00012 -0.00004 3.14037 D84 0.00333 0.00000 0.00012 0.00001 0.00013 0.00346 D85 0.00138 0.00000 0.00011 -0.00006 0.00005 0.00143 D86 -3.13569 0.00001 0.00014 0.00007 0.00021 -3.13548 D87 -3.14055 0.00000 -0.00005 0.00011 0.00006 -3.14049 D88 0.00137 0.00000 -0.00002 0.00002 0.00000 0.00137 D89 -0.00148 -0.00000 -0.00007 0.00005 -0.00002 -0.00150 D90 3.14045 -0.00000 -0.00004 -0.00004 -0.00008 3.14037 D91 -0.00049 -0.00000 -0.00005 0.00002 -0.00004 -0.00053 D92 -3.14043 0.00000 -0.00002 0.00005 0.00003 -3.14040 D93 3.13666 -0.00001 -0.00009 -0.00011 -0.00020 3.13646 D94 -0.00328 -0.00000 -0.00005 -0.00008 -0.00013 -0.00341 D95 -0.00032 -0.00000 -0.00004 0.00004 -0.00000 -0.00032 D96 -3.14074 0.00000 -0.00004 0.00005 0.00002 -3.14072 D97 3.13962 -0.00000 -0.00008 0.00001 -0.00007 3.13955 D98 -0.00079 -0.00000 -0.00007 0.00002 -0.00005 -0.00084 D99 0.00023 0.00000 0.00008 -0.00006 0.00003 0.00026 D100 -3.14122 0.00000 0.00001 0.00002 0.00004 -3.14119 D101 3.14064 0.00000 0.00007 -0.00006 0.00001 3.14065 D102 -0.00081 -0.00000 0.00000 0.00002 0.00002 -0.00079 D103 0.00068 -0.00000 -0.00002 0.00001 -0.00001 0.00067 D104 -3.14125 0.00000 -0.00005 0.00010 0.00005 -3.14120 D105 -3.14105 -0.00000 0.00005 -0.00007 -0.00002 -3.14108 D106 0.00020 0.00000 0.00002 0.00001 0.00004 0.00024 Item Value Threshold Converged? Maximum Force 0.000584 0.000002 NO RMS Force 0.000120 0.000001 NO Maximum Displacement 0.051806 0.000006 NO RMS Displacement 0.008318 0.000004 NO Predicted change in Energy=-7.415467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181571 5.359418 7.774381 2 9 0 0.041335 7.364108 1.067923 3 9 0 2.816455 10.172250 4.827122 4 8 0 2.570856 5.938838 5.051521 5 1 0 1.621581 5.753398 5.049580 6 7 0 4.951260 6.162537 1.657908 7 7 0 4.799035 8.212616 2.632991 8 7 0 4.641849 7.223862 3.556181 9 7 0 1.772256 7.739128 8.786388 10 7 0 0.082970 9.093560 16.080214 11 6 0 4.984509 7.515921 1.521275 12 6 0 4.724001 6.018804 2.952875 13 6 0 4.278068 7.538161 4.916938 14 6 0 2.758619 7.338412 5.156486 15 6 0 1.969610 8.101628 4.047228 16 6 0 1.291035 7.382277 3.061589 17 6 0 0.696055 8.072188 2.014166 18 6 0 0.719209 9.466000 1.938482 19 6 0 1.417713 10.161222 2.905280 20 6 0 2.037634 9.488907 3.924800 21 6 0 2.368578 7.857150 6.483339 22 6 0 2.086946 7.137113 7.626308 23 6 0 1.811950 5.513720 9.415041 24 6 0 1.628069 6.854681 9.785946 25 6 0 1.296995 7.314823 11.137097 26 6 0 1.190941 6.418061 12.210577 27 6 0 0.878642 6.869852 13.481600 28 6 0 0.665898 8.239451 13.701750 29 6 0 0.770650 9.145539 12.634292 30 6 0 1.083396 8.682503 11.368303 31 6 0 0.345377 8.709264 15.007982 32 1 0 5.160269 8.008683 0.574705 33 1 0 4.615630 5.091707 3.496747 34 1 0 1.260995 6.299423 3.065069 35 1 0 0.157860 9.954303 1.142863 36 1 0 2.313060 8.935014 6.594979 37 1 0 1.735310 4.634594 10.040626 38 1 0 1.356723 5.356233 12.060558 39 1 0 0.799251 6.171499 14.307429 40 1 0 0.606144 10.203680 12.807009 41 1 0 1.166813 9.374875 10.537797 42 1 0 4.560937 8.571762 5.107300 43 1 0 4.818945 6.878832 5.600355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319561 0.000000 3 F 5.679152 5.451470 0.000000 4 O 2.810913 4.929394 4.246464 0.000000 5 H 2.809511 4.576588 4.582954 0.967221 0.000000 6 N 6.762205 5.089127 5.538872 4.151261 4.770492 7 N 6.436283 5.079873 3.547534 3.998017 4.688696 8 N 5.227076 5.232191 3.693284 2.859430 3.676210 9 N 2.618151 7.919054 4.763006 4.222326 4.234331 10 N 9.345309 15.111638 11.630461 11.737713 11.627506 11 C 7.183892 4.966241 4.762895 4.558020 5.183118 12 C 5.490507 5.224008 4.939904 3.007781 3.753882 13 C 4.160193 5.726702 3.013769 2.343186 3.203108 14 C 3.332083 4.909240 2.853500 1.416009 1.953601 15 C 4.632096 3.624699 2.369147 2.459221 2.576824 16 C 5.205326 2.353037 3.637027 2.771514 2.591258 17 C 6.538039 1.351077 4.101107 4.158316 3.930283 18 C 7.284246 2.373886 3.638883 5.055738 4.927131 19 C 6.881057 3.618583 2.376989 4.874897 4.905965 20 C 5.647360 4.081877 1.373938 3.762555 3.923297 21 C 2.817876 5.914886 2.881551 2.402278 2.653195 22 C 1.786358 6.873752 4.192814 2.880896 2.961547 23 C 1.688844 8.731173 6.615129 4.449378 4.376178 24 C 2.566820 8.875875 6.083458 4.913490 4.862718 25 C 3.989228 10.147283 7.091505 6.367911 6.292954 26 C 4.667109 11.241679 8.441069 7.306566 7.204659 27 C 6.045774 12.451696 9.463665 8.648503 8.537997 28 C 6.762067 12.679507 9.333790 9.151401 9.052836 29 C 6.320138 11.725454 8.135807 8.427460 8.352159 30 C 5.016488 10.436565 6.928918 7.045706 6.985382 31 C 8.180346 14.008109 10.578114 10.571619 10.465927 32 H 8.229616 5.182878 5.315782 5.570566 6.134585 33 H 4.928942 5.655720 5.551472 2.704821 3.437071 34 H 4.889651 2.570937 4.530240 2.406605 2.089604 35 H 8.317776 2.593897 4.548559 6.101158 5.920517 36 H 3.767381 6.178740 2.215736 3.380206 3.604037 37 H 2.420823 9.530435 7.682132 5.224017 5.116171 38 H 4.364825 11.251659 8.811779 7.137236 7.027212 39 H 6.726886 13.314701 10.485769 9.426799 9.303698 40 H 7.160739 12.090836 8.280403 9.066232 9.000768 41 H 4.978965 9.746199 5.997411 6.623965 6.591088 42 H 4.805607 6.180760 2.383963 3.300883 4.072631 43 H 3.740421 6.603332 3.931216 2.497741 3.434107 6 7 8 9 10 6 N 0.000000 7 N 2.275254 0.000000 8 N 2.196721 1.361845 0.000000 9 N 7.962846 6.873854 5.987915 0.000000 10 N 15.501421 14.277435 13.458475 7.608422 0.000000 11 C 1.360670 1.325027 2.084120 7.946713 15.442692 12 C 1.322590 2.218280 1.350145 6.760339 14.259044 13 C 3.600945 2.437767 1.443184 4.614339 12.026506 14 C 4.293065 3.360886 2.473995 3.782812 11.382771 15 C 4.284759 3.165127 2.855251 4.757099 12.220315 16 C 4.105524 3.630320 3.390821 5.756061 13.186073 17 C 4.677655 4.151760 4.320505 6.865284 14.116401 18 C 5.376043 4.324152 4.799087 7.140365 14.160936 19 C 5.480089 3.912103 4.409854 6.370217 13.285342 20 C 4.969179 3.304999 3.471058 5.173702 12.317919 21 C 5.729462 4.567127 3.759929 2.381924 9.942471 22 C 6.691479 5.783195 4.806349 1.344335 8.905736 23 C 8.393410 7.886882 6.727492 2.312838 7.760745 24 C 8.808385 7.941270 6.930305 1.342443 6.856948 25 C 10.224306 9.240678 8.286531 2.435516 5.391862 26 C 11.205539 10.390810 9.351826 3.715941 4.833217 27 C 12.525422 11.613131 10.620781 4.857901 3.511519 28 C 12.951140 11.815285 10.944047 5.063116 2.593530 29 C 12.118448 10.822395 10.054408 4.217531 3.514255 30 C 10.751854 9.504338 8.707438 2.833862 4.834452 31 C 14.350068 13.161388 12.321114 6.456422 1.168855 32 H 2.150644 2.099672 3.126325 8.887240 16.351659 33 H 2.154217 3.243421 2.133144 6.563072 13.960784 34 H 3.951821 4.045333 3.539201 5.921792 13.363717 35 H 6.133469 5.176337 5.778025 8.120144 14.962318 36 H 6.246711 4.732788 4.193518 2.554385 9.745159 37 H 9.107519 8.778480 7.563088 3.348524 7.686952 38 H 11.035667 10.434915 9.306155 4.070755 5.634509 39 H 13.313513 12.508274 11.465703 5.821177 3.492029 40 H 12.629858 11.182813 10.523500 4.857904 3.495705 41 H 10.173179 8.776664 8.089851 2.471773 5.654400 42 H 4.225520 2.511550 2.056539 4.691024 11.862938 43 H 4.009173 3.253402 2.080638 4.491462 11.711615 11 12 13 14 15 11 C 0.000000 12 C 2.087750 0.000000 13 C 3.468440 2.522865 0.000000 14 C 4.266246 3.234192 1.551131 0.000000 15 C 3.976570 3.622490 2.530389 1.560605 0.000000 16 C 4.004020 3.695421 3.519799 2.558187 1.396215 17 C 4.352381 4.617566 4.641345 3.829722 2.399198 18 C 4.708467 5.380568 5.025260 4.363642 2.805677 19 C 4.651358 5.300324 4.371367 3.851521 2.418793 20 C 4.284119 4.494754 3.131978 2.580988 1.394330 21 C 5.619752 4.625117 2.490285 1.477078 2.480641 22 C 6.768367 5.481391 3.507498 2.567428 3.708621 23 C 8.739878 7.105965 5.514801 4.728739 5.961169 24 C 8.944702 7.548135 5.585416 4.789993 5.882551 25 C 10.300593 8.966913 6.901235 6.156671 7.165034 26 C 11.395509 9.917004 7.998884 7.284563 8.371439 27 C 12.661947 11.241224 9.238840 8.547595 9.576787 28 C 12.943642 11.702042 9.524311 8.843805 9.743124 29 C 11.996308 10.914911 8.628047 7.945773 8.732979 30 C 10.655682 9.548232 7.289414 6.572642 7.397360 31 C 14.312124 13.104829 10.893425 10.234986 11.097094 32 H 1.081527 3.131396 4.455856 5.216312 4.716711 33 H 3.148868 1.080301 2.848865 3.354238 4.045253 34 H 4.210430 3.476168 3.750549 2.774239 2.171339 35 H 5.420835 6.293961 6.087487 5.451239 3.892323 36 H 5.907025 5.251842 2.937393 2.194748 2.702503 37 H 9.562357 7.815659 6.414710 5.675616 6.927918 38 H 11.353482 9.732803 8.020373 7.318508 8.492719 39 H 13.520709 12.014694 10.106990 9.430830 10.505563 40 H 12.400077 11.470566 9.101716 8.448278 9.111060 41 H 9.966352 9.024846 6.681877 5.969885 6.662816 42 H 3.762152 3.344508 1.088386 2.184473 2.838970 43 H 4.131850 2.785285 1.092850 2.157122 3.467873 16 17 18 19 20 16 C 0.000000 17 C 1.388190 0.000000 18 C 2.435212 1.396058 0.000000 19 C 2.786219 2.383052 1.380558 0.000000 20 C 2.395920 2.730833 2.384162 1.369573 0.000000 21 C 3.618698 4.776722 5.095541 4.360664 3.052585 22 C 4.640070 5.857054 6.296491 5.646345 4.385719 23 C 6.642982 7.909736 8.527223 8.008226 6.782020 24 C 6.753438 7.921586 8.320319 7.636820 6.438938 25 C 8.075792 9.174017 9.464455 8.710876 7.569175 26 C 9.200203 10.341559 10.725130 10.032509 8.876998 27 C 10.440751 11.531738 11.832539 11.089736 9.976730 28 C 10.692922 11.688820 11.827162 10.991915 9.951460 29 C 9.747643 10.674489 10.700733 9.803263 8.807860 30 C 8.410423 9.382025 9.469321 8.597740 7.547622 31 C 12.057010 13.014150 13.096727 12.236563 11.238706 32 H 4.641976 4.690980 4.868950 4.906296 4.813008 33 H 4.060665 5.142410 6.061743 6.022997 5.115140 34 H 1.083276 2.136879 3.404400 3.868279 3.393392 35 H 3.403074 2.142704 1.089294 2.176272 3.389589 36 H 3.992540 4.933865 4.950280 3.989876 2.740897 37 H 7.513595 8.793246 9.487871 9.030927 7.814032 38 H 9.224458 10.427986 10.943173 10.339765 9.150585 39 H 11.321518 12.439758 12.800430 12.095841 10.969858 40 H 10.168707 11.001672 10.894119 9.935023 9.025171 41 H 7.738189 8.635444 8.611439 7.677018 6.671062 42 H 4.036344 4.975376 5.059639 4.153930 2.933687 43 H 4.375493 5.593127 6.075408 5.441130 4.166013 21 22 23 24 25 21 C 0.000000 22 C 1.379910 0.000000 23 C 3.794256 2.431170 0.000000 24 C 3.529945 2.225841 1.403410 0.000000 25 C 4.806233 3.602949 2.544529 1.465248 0.000000 26 C 6.021550 4.726033 3.003084 2.502111 1.402780 27 C 7.222903 5.984636 4.387147 3.770906 2.422749 28 C 7.426354 6.336049 5.207583 4.263436 2.798333 29 C 6.484408 5.553946 4.963667 3.754501 2.422840 30 C 5.118181 4.171075 3.793048 2.478196 1.403435 31 C 8.802783 7.745569 6.606310 5.688097 4.223008 32 H 6.536701 7.741451 9.776892 9.932528 11.268116 33 H 4.649371 5.256539 6.562387 7.182452 8.621516 34 H 3.916352 4.710501 6.422072 6.753757 8.135721 35 H 6.148658 7.327551 9.533295 9.299035 10.399480 36 H 1.085051 2.084997 4.461962 3.870305 4.928309 37 H 4.841507 3.495022 1.081709 2.237219 2.928822 38 H 6.195467 4.833976 2.689014 2.737305 2.166200 39 H 8.156016 6.872259 5.039216 4.647310 3.406750 40 H 6.971455 6.199699 5.912287 4.624603 3.407547 41 H 4.492923 3.785630 4.072506 2.670097 2.149400 42 H 2.685254 3.811069 5.955265 5.782716 6.970772 43 H 2.782277 3.411014 5.045531 5.263216 6.576453 26 27 28 29 30 26 C 0.000000 27 C 1.384610 0.000000 28 C 2.411789 1.403398 0.000000 29 C 2.792009 2.430709 1.404079 0.000000 30 C 2.418406 2.791711 2.411550 1.383813 0.000000 31 C 3.713497 2.449010 1.424676 2.450633 3.713846 32 H 12.396740 13.646142 13.877029 12.883898 11.557538 33 H 9.456139 10.808523 11.386429 10.710376 9.345153 34 H 9.146546 10.439142 10.828519 9.995540 8.640272 35 H 11.664757 12.738830 12.685601 11.536141 10.345710 36 H 6.255329 7.331302 7.328243 6.236717 4.935631 37 H 2.861081 4.191725 5.248092 5.292098 4.309674 38 H 1.085112 2.130484 3.388760 3.877047 3.408518 39 H 2.147324 1.084432 2.158948 3.412495 3.876125 40 H 3.876677 3.412292 2.159243 1.084691 2.147469 41 H 3.397282 3.876101 3.398633 2.145887 1.084471 42 H 8.151800 9.305089 9.441733 8.446958 7.162800 43 H 7.554453 8.811362 9.204982 8.426323 7.104702 31 32 33 34 35 31 C 0.000000 32 H 15.231333 0.000000 33 H 12.799622 4.164578 0.000000 34 H 12.217973 4.932324 3.591448 0.000000 35 H 13.922170 5.397438 7.004093 4.274334 0.000000 36 H 8.642995 6.723719 5.447190 4.529176 5.950581 37 H 6.573392 10.616896 7.164325 7.187143 10.486079 38 H 4.577439 12.386576 9.166751 9.045307 11.906955 39 H 2.671522 14.525200 11.515275 11.252565 13.712286 40 H 2.673119 13.235835 11.352939 10.515581 11.675421 41 H 4.593512 10.820230 8.933994 8.081394 9.466705 42 H 10.761662 4.606591 3.835056 4.497093 6.084018 43 H 10.576708 5.162385 2.767728 4.407084 7.145171 36 37 38 39 40 36 H 0.000000 37 H 5.540748 0.000000 38 H 6.602636 2.178123 0.000000 39 H 8.331297 4.630755 2.454355 0.000000 40 H 6.566002 6.320017 4.961683 4.306627 0.000000 41 H 4.129548 4.800067 4.301668 4.960529 2.480038 42 H 2.719944 6.915430 8.303879 10.225161 8.808465 43 H 3.390667 5.853325 7.485955 9.616205 8.985442 41 42 43 41 H 0.000000 42 H 6.454097 0.000000 43 H 6.629226 1.782045 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): 0.3447169 0.0570353 0.0542926 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 2809.2223934667 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-38711.chk" B after Tr= -0.004398 0.003683 -0.002828 Rot= 1.000000 -0.000088 0.000004 0.000142 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1293. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 2438 2033. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2315 1634. Error on total polarization charges = 0.00986 SCF Done: E(RM06L) = -1754.61788467 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000055590 -0.000006435 0.000107988 2 9 0.000007275 -0.000019108 0.000015000 3 9 0.000050713 -0.000047673 -0.000047440 4 8 -0.000174630 -0.000140575 0.000063576 5 1 0.000151760 0.000003827 -0.000030863 6 7 0.000002591 -0.000123606 -0.000034768 7 7 -0.000063330 0.000152575 0.000017641 8 7 -0.000071767 0.000048447 -0.000088558 9 7 0.000012638 0.000016057 -0.000083976 10 7 -0.000032996 0.000068168 0.000031026 11 6 0.000026167 0.000009275 0.000116378 12 6 0.000001306 -0.000056482 -0.000041592 13 6 0.000009456 -0.000056158 0.000078401 14 6 0.000023300 0.000155412 -0.000078361 15 6 0.000031458 -0.000123447 0.000051032 16 6 0.000056925 0.000016710 -0.000037093 17 6 -0.000030632 -0.000063818 -0.000073568 18 6 -0.000034650 0.000076791 -0.000014397 19 6 0.000060578 0.000025671 0.000051574 20 6 -0.000002983 0.000060877 -0.000052024 21 6 0.000016474 0.000019633 -0.000012165 22 6 0.000050052 0.000016603 0.000009107 23 6 0.000009349 -0.000036930 -0.000026495 24 6 -0.000006332 -0.000047087 0.000047304 25 6 -0.000019296 0.000018770 0.000019616 26 6 0.000033208 -0.000101300 -0.000013433 27 6 -0.000020989 -0.000063710 0.000117700 28 6 -0.000020971 0.000055891 -0.000009176 29 6 -0.000011628 0.000109856 -0.000009372 30 6 -0.000014343 0.000039147 -0.000039967 31 6 0.000059778 -0.000140978 -0.000060133 32 1 -0.000018959 -0.000034025 0.000069942 33 1 0.000008856 0.000081368 -0.000024266 34 1 -0.000007991 0.000059494 0.000016771 35 1 0.000017391 -0.000039554 0.000033431 36 1 -0.000002733 -0.000048219 -0.000005423 37 1 -0.000007973 0.000051695 -0.000037249 38 1 -0.000007345 0.000082317 0.000022437 39 1 0.000001827 0.000037692 -0.000058242 40 1 0.000008052 -0.000058969 -0.000023850 41 1 -0.000007640 -0.000026170 0.000049366 42 1 -0.000003315 -0.000040469 -0.000003283 43 1 -0.000023063 0.000068438 -0.000012597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174630 RMS 0.000057732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159110 RMS 0.000047345 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -4.89D-06 DEPred=-7.42D-06 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 6.4870D-01 8.0658D-02 Trust test= 6.60D-01 RLast= 2.69D-02 DXMaxT set to 3.86D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00396 0.00862 0.01051 0.01105 0.01188 Eigenvalues --- 0.01352 0.01507 0.01569 0.01674 0.01719 Eigenvalues --- 0.01772 0.01801 0.01826 0.02006 0.02044 Eigenvalues --- 0.02049 0.02116 0.02122 0.02130 0.02160 Eigenvalues --- 0.02166 0.02172 0.02173 0.02181 0.02207 Eigenvalues --- 0.02209 0.02214 0.02230 0.02266 0.02293 Eigenvalues --- 0.02327 0.02444 0.02452 0.02481 0.02671 Eigenvalues --- 0.03860 0.05116 0.05480 0.06904 0.07121 Eigenvalues --- 0.07567 0.08455 0.09268 0.12171 0.12984 Eigenvalues --- 0.15709 0.15983 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16019 0.16106 Eigenvalues --- 0.16179 0.17264 0.20454 0.21941 0.22067 Eigenvalues --- 0.22469 0.22958 0.23330 0.23517 0.23663 Eigenvalues --- 0.23744 0.23972 0.24262 0.24913 0.24989 Eigenvalues --- 0.24996 0.25018 0.25193 0.25513 0.26060 Eigenvalues --- 0.26215 0.26483 0.28056 0.29467 0.32891 Eigenvalues --- 0.34179 0.34403 0.34832 0.34861 0.34952 Eigenvalues --- 0.35045 0.35140 0.35173 0.35281 0.35414 Eigenvalues --- 0.35590 0.35660 0.35929 0.36215 0.36941 Eigenvalues --- 0.39404 0.41086 0.41410 0.41715 0.42286 Eigenvalues --- 0.43237 0.43799 0.44156 0.45163 0.45209 Eigenvalues --- 0.45904 0.46272 0.46682 0.46702 0.48120 Eigenvalues --- 0.48718 0.49229 0.50724 0.50848 0.51402 Eigenvalues --- 0.53092 0.53617 0.53781 0.54960 0.55914 Eigenvalues --- 0.58578 0.63252 1.22439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.58373757D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62735 0.58847 -0.03484 -0.15703 -0.02395 Iteration 1 RMS(Cart)= 0.00559124 RMS(Int)= 0.00000824 Iteration 2 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37573 0.00002 0.00005 0.00017 0.00023 3.37595 R2 3.19145 -0.00007 0.00017 -0.00012 0.00006 3.19151 R3 2.55317 -0.00000 -0.00004 -0.00012 -0.00015 2.55301 R4 2.59637 -0.00003 0.00052 -0.00063 -0.00011 2.59626 R5 1.82778 -0.00015 0.00035 -0.00052 -0.00018 1.82761 R6 2.67587 0.00014 -0.00012 0.00057 0.00044 2.67631 R7 2.57129 0.00007 -0.00016 0.00026 0.00009 2.57139 R8 2.49933 -0.00007 0.00022 -0.00046 -0.00024 2.49910 R9 2.57351 -0.00003 0.00025 -0.00032 -0.00007 2.57345 R10 2.50394 -0.00002 0.00006 -0.00011 -0.00005 2.50389 R11 2.55140 0.00002 -0.00005 0.00017 0.00012 2.55153 R12 2.72722 -0.00006 0.00001 -0.00022 -0.00021 2.72701 R13 2.54043 -0.00001 0.00012 -0.00020 -0.00008 2.54034 R14 2.53685 0.00008 -0.00030 0.00042 0.00012 2.53697 R15 2.20882 0.00006 -0.00006 0.00008 0.00003 2.20884 R16 2.04379 -0.00008 0.00031 -0.00050 -0.00020 2.04360 R17 2.04147 -0.00009 0.00025 -0.00043 -0.00017 2.04130 R18 2.93121 -0.00014 0.00014 -0.00048 -0.00034 2.93088 R19 2.05675 -0.00004 0.00025 -0.00038 -0.00012 2.05663 R20 2.06519 -0.00006 0.00028 -0.00044 -0.00015 2.06504 R21 2.94912 -0.00005 -0.00085 0.00069 -0.00015 2.94896 R22 2.79127 0.00001 0.00015 -0.00005 0.00010 2.79137 R23 2.63846 -0.00002 0.00012 -0.00020 -0.00008 2.63839 R24 2.63490 0.00002 -0.00044 0.00057 0.00014 2.63504 R25 2.62330 0.00001 0.00004 -0.00000 0.00003 2.62333 R26 2.04709 -0.00006 0.00020 -0.00032 -0.00012 2.04697 R27 2.63817 0.00006 -0.00019 0.00044 0.00024 2.63841 R28 2.60888 0.00005 0.00006 -0.00020 -0.00013 2.60874 R29 2.05847 -0.00005 0.00018 -0.00031 -0.00013 2.05834 R30 2.58812 -0.00003 0.00004 -0.00028 -0.00024 2.58788 R31 2.60765 0.00005 -0.00018 0.00024 0.00006 2.60771 R32 2.05045 -0.00005 0.00022 -0.00031 -0.00009 2.05036 R33 2.65206 -0.00003 0.00013 -0.00028 -0.00015 2.65191 R34 2.04413 -0.00006 0.00021 -0.00035 -0.00015 2.04399 R35 2.76892 0.00003 -0.00008 0.00018 0.00010 2.76902 R36 2.65087 0.00003 -0.00009 0.00014 0.00005 2.65092 R37 2.65211 0.00002 -0.00005 0.00014 0.00009 2.65220 R38 2.61653 0.00001 0.00001 -0.00007 -0.00005 2.61648 R39 2.05056 -0.00008 0.00029 -0.00045 -0.00016 2.05040 R40 2.65204 0.00001 -0.00005 0.00011 0.00006 2.65210 R41 2.04928 -0.00007 0.00023 -0.00037 -0.00014 2.04914 R42 2.65332 0.00004 -0.00006 0.00013 0.00006 2.65339 R43 2.69225 -0.00006 0.00015 -0.00028 -0.00013 2.69211 R44 2.61503 -0.00002 0.00005 -0.00013 -0.00009 2.61494 R45 2.04977 -0.00006 0.00023 -0.00035 -0.00012 2.04965 R46 2.04935 -0.00006 0.00021 -0.00035 -0.00014 2.04922 A1 1.54881 0.00004 -0.00009 0.00008 -0.00001 1.54880 A2 1.89630 0.00005 -0.00039 0.00056 0.00016 1.89647 A3 1.78300 -0.00009 0.00081 -0.00117 -0.00037 1.78263 A4 1.77539 -0.00012 0.00104 -0.00159 -0.00055 1.77484 A5 1.91567 0.00008 -0.00060 0.00089 0.00028 1.91596 A6 2.10616 -0.00012 0.00020 -0.00062 -0.00042 2.10574 A7 2.25369 0.00004 0.00042 -0.00033 0.00009 2.25378 A8 1.95264 0.00002 -0.00000 0.00004 0.00004 1.95268 A9 2.02118 0.00012 -0.00113 0.00171 0.00058 2.02176 A10 2.14723 -0.00006 0.00051 -0.00075 -0.00024 2.14699 A11 2.11473 -0.00007 0.00061 -0.00094 -0.00034 2.11439 A12 1.92940 0.00001 -0.00011 0.00016 0.00005 1.92945 A13 2.21859 0.00001 0.00004 -0.00004 0.00000 2.21860 A14 2.13518 -0.00003 0.00007 -0.00013 -0.00005 2.13513 A15 1.94388 -0.00016 0.00018 -0.00070 -0.00052 1.94336 A16 1.88202 -0.00000 -0.00049 0.00034 -0.00015 1.88186 A17 1.91080 0.00011 0.00040 0.00013 0.00054 1.91134 A18 1.92823 0.00002 -0.00060 0.00053 -0.00008 1.92815 A19 1.88656 0.00006 0.00028 -0.00002 0.00026 1.88683 A20 1.91234 -0.00003 0.00025 -0.00029 -0.00004 1.91230 A21 1.81906 0.00009 0.00068 -0.00074 -0.00005 1.81901 A22 1.94298 0.00003 0.00025 0.00010 0.00035 1.94332 A23 1.95918 -0.00004 -0.00002 0.00015 0.00013 1.95931 A24 1.89917 -0.00016 -0.00049 0.00018 -0.00031 1.89886 A25 1.93069 -0.00001 -0.00003 0.00006 0.00003 1.93072 A26 1.91054 0.00009 -0.00036 0.00020 -0.00016 1.91037 A27 2.08923 0.00009 0.00057 -0.00016 0.00041 2.08964 A28 2.12272 -0.00007 -0.00070 0.00025 -0.00045 2.12226 A29 2.06501 -0.00002 0.00010 -0.00013 -0.00003 2.06498 A30 2.07704 0.00003 -0.00033 0.00044 0.00011 2.07716 A31 2.12495 -0.00003 0.00028 -0.00033 -0.00006 2.12489 A32 2.07983 -0.00001 -0.00000 -0.00004 -0.00005 2.07978 A33 2.06653 -0.00001 0.00005 -0.00008 -0.00003 2.06650 A34 2.08669 0.00005 -0.00025 0.00039 0.00014 2.08683 A35 2.12938 -0.00004 0.00022 -0.00034 -0.00013 2.12925 A36 2.06371 0.00001 0.00009 -0.00023 -0.00015 2.06357 A37 2.06986 -0.00002 0.00002 -0.00001 0.00001 2.06987 A38 2.14896 0.00002 -0.00011 0.00024 0.00014 2.14910 A39 2.09800 -0.00002 -0.00034 0.00064 0.00029 2.09829 A40 2.05425 -0.00006 -0.00064 0.00055 -0.00009 2.05415 A41 2.09591 0.00002 0.00037 -0.00014 0.00022 2.09613 A42 2.13139 0.00004 0.00030 -0.00044 -0.00015 2.13125 A43 2.23279 0.00011 -0.00026 0.00062 0.00036 2.23315 A44 2.04295 -0.00005 -0.00002 -0.00018 -0.00020 2.04275 A45 2.00719 -0.00006 0.00029 -0.00045 -0.00016 2.00703 A46 1.96765 -0.00004 0.00007 -0.00015 -0.00008 1.96756 A47 2.18599 0.00009 -0.00008 0.00029 0.00021 2.18620 A48 2.12807 -0.00004 0.00000 -0.00012 -0.00011 2.12796 A49 1.95274 0.00001 -0.00002 0.00003 0.00001 1.95275 A50 2.09796 -0.00001 0.00017 -0.00012 0.00005 2.09801 A51 2.23246 -0.00001 -0.00015 0.00007 -0.00007 2.23238 A52 2.00277 -0.00002 0.00007 -0.00005 0.00002 2.00279 A53 2.09899 0.00005 -0.00013 0.00022 0.00008 2.09907 A54 2.18142 -0.00003 0.00006 -0.00017 -0.00011 2.18131 A55 2.11998 -0.00003 0.00017 -0.00026 -0.00009 2.11989 A56 2.08557 0.00001 -0.00011 0.00017 0.00006 2.08563 A57 2.07763 0.00001 -0.00007 0.00009 0.00003 2.07766 A58 2.10707 -0.00000 0.00003 -0.00002 0.00000 2.10707 A59 2.10390 0.00001 -0.00009 0.00010 0.00002 2.10392 A60 2.07221 -0.00001 0.00006 -0.00008 -0.00002 2.07219 A61 2.09051 -0.00003 0.00012 -0.00019 -0.00007 2.09044 A62 2.10069 0.00000 0.00006 -0.00007 -0.00001 2.10068 A63 2.09199 0.00002 -0.00018 0.00026 0.00008 2.09207 A64 2.09349 0.00004 -0.00021 0.00030 0.00009 2.09358 A65 2.09412 -0.00005 0.00008 -0.00018 -0.00010 2.09402 A66 2.09558 0.00001 0.00013 -0.00012 0.00000 2.09558 A67 2.09030 -0.00002 0.00015 -0.00020 -0.00006 2.09025 A68 2.09112 0.00002 -0.00019 0.00027 0.00008 2.09120 A69 2.10176 -0.00000 0.00004 -0.00006 -0.00002 2.10174 A70 2.10737 -0.00000 -0.00002 0.00002 -0.00000 2.10737 A71 2.07637 0.00001 -0.00014 0.00015 0.00001 2.07638 A72 2.09944 -0.00001 0.00016 -0.00017 -0.00001 2.09944 A73 3.14048 0.00011 0.00138 0.00020 0.00158 3.14206 A74 3.14214 -0.00003 -0.00047 -0.00017 -0.00065 3.14149 D1 -0.01425 -0.00002 0.00136 -0.00239 -0.00103 -0.01527 D2 3.06954 -0.00001 0.00111 -0.00187 -0.00076 3.06878 D3 0.00525 0.00001 -0.00118 0.00202 0.00084 0.00609 D4 3.13877 -0.00000 -0.00058 0.00073 0.00015 3.13893 D5 -2.98499 0.00006 0.00086 0.00042 0.00128 -2.98371 D6 -0.94057 -0.00006 0.00079 0.00027 0.00106 -0.93951 D7 1.20810 0.00005 0.00048 0.00072 0.00120 1.20930 D8 0.00326 -0.00001 0.00044 -0.00081 -0.00037 0.00289 D9 3.13404 0.00001 -0.00024 0.00053 0.00029 3.13432 D10 -0.01162 -0.00000 -0.00036 0.00041 0.00005 -0.01157 D11 3.13368 0.00000 -0.00053 0.00074 0.00020 3.13388 D12 -0.01306 -0.00002 0.00007 -0.00052 -0.00045 -0.01351 D13 -3.03359 -0.00002 -0.00010 -0.00003 -0.00013 -3.03373 D14 0.00608 0.00002 -0.00032 0.00083 0.00051 0.00659 D15 -3.12492 -0.00000 0.00034 -0.00047 -0.00013 -3.12505 D16 0.01642 0.00001 0.00019 0.00008 0.00027 0.01669 D17 -3.12867 0.00001 0.00035 -0.00023 0.00012 -3.12855 D18 3.02371 -0.00000 0.00035 -0.00047 -0.00013 3.02358 D19 -0.12138 -0.00001 0.00051 -0.00078 -0.00027 -0.12165 D20 1.72790 -0.00006 -0.00094 0.00004 -0.00090 1.72700 D21 -0.39044 0.00002 0.00002 -0.00040 -0.00038 -0.39082 D22 -2.46988 -0.00001 -0.00022 -0.00033 -0.00055 -2.47043 D23 -1.26666 -0.00005 -0.00106 0.00055 -0.00052 -1.26718 D24 2.89819 0.00002 -0.00010 0.00010 0.00000 2.89819 D25 0.81875 -0.00000 -0.00034 0.00017 -0.00017 0.81858 D26 0.01948 0.00002 -0.00115 0.00207 0.00092 0.02040 D27 -3.06650 0.00000 -0.00091 0.00156 0.00065 -3.06584 D28 -0.01575 -0.00001 0.00025 -0.00053 -0.00028 -0.01603 D29 3.13112 -0.00001 0.00068 -0.00105 -0.00037 3.13075 D30 1.18306 0.00009 0.00575 0.00043 0.00619 1.18925 D31 -0.89146 0.00009 0.00534 0.00062 0.00596 -0.88551 D32 -2.99089 0.00009 0.00611 0.00021 0.00633 -2.98456 D33 -3.00894 0.00000 0.00485 0.00075 0.00560 -3.00334 D34 1.19972 0.00000 0.00443 0.00094 0.00537 1.20509 D35 -0.89971 -0.00000 0.00521 0.00054 0.00574 -0.89397 D36 -0.91669 0.00001 0.00497 0.00070 0.00567 -0.91102 D37 -2.99121 0.00001 0.00455 0.00089 0.00544 -2.98577 D38 1.19255 0.00001 0.00533 0.00048 0.00581 1.19836 D39 -0.08505 0.00003 0.00015 0.00047 0.00062 -0.08443 D40 -3.10486 0.00007 0.00045 0.00085 0.00129 -3.10357 D41 1.91004 0.00006 0.00082 -0.00025 0.00057 1.91061 D42 -1.10977 0.00009 0.00112 0.00012 0.00125 -1.10853 D43 -2.26131 0.00001 0.00027 0.00006 0.00032 -2.26098 D44 1.00206 0.00004 0.00057 0.00044 0.00100 1.00306 D45 0.20866 0.00001 0.00014 -0.00012 0.00002 0.20868 D46 -2.95832 0.00001 0.00066 -0.00064 0.00002 -2.95830 D47 -1.81509 -0.00007 -0.00067 0.00066 -0.00002 -1.81511 D48 1.30111 -0.00007 -0.00016 0.00014 -0.00002 1.30109 D49 2.37547 0.00008 0.00018 0.00026 0.00044 2.37591 D50 -0.79151 0.00007 0.00069 -0.00025 0.00044 -0.79107 D51 -3.04053 0.00000 0.00070 -0.00075 -0.00004 -3.04057 D52 0.04440 0.00003 -0.00047 0.00065 0.00018 0.04458 D53 -0.01671 -0.00003 0.00036 -0.00108 -0.00073 -0.01743 D54 3.06822 -0.00001 -0.00082 0.00031 -0.00050 3.06771 D55 -0.01170 0.00005 -0.00096 0.00139 0.00043 -0.01127 D56 3.06841 0.00000 -0.00061 0.00069 0.00008 3.06849 D57 -3.03314 0.00007 -0.00070 0.00177 0.00106 -3.03208 D58 0.04696 0.00003 -0.00035 0.00107 0.00072 0.04768 D59 -3.14035 0.00002 -0.00065 0.00110 0.00046 -3.13989 D60 -0.03602 0.00001 0.00006 0.00006 0.00012 -0.03590 D61 0.05643 -0.00000 0.00049 -0.00025 0.00024 0.05667 D62 -3.12243 -0.00001 0.00119 -0.00129 -0.00010 -3.12253 D63 -3.12025 0.00001 0.00023 -0.00005 0.00018 -3.12007 D64 0.05887 -0.00000 0.00012 -0.00009 0.00004 0.05891 D65 0.05903 0.00002 -0.00049 0.00102 0.00053 0.05955 D66 -3.04504 0.00000 -0.00060 0.00098 0.00038 -3.04466 D67 -0.02866 -0.00003 0.00050 -0.00106 -0.00055 -0.02922 D68 3.07358 -0.00001 0.00062 -0.00102 -0.00041 3.07318 D69 3.05472 -0.00004 0.00024 -0.00067 -0.00043 3.05429 D70 -0.02395 0.00001 -0.00009 0.00002 -0.00007 -0.02402 D71 0.03476 -0.00001 0.00040 -0.00076 -0.00036 0.03440 D72 3.11353 0.00000 0.00012 -0.00019 -0.00007 3.11346 D73 -3.08188 -0.00001 -0.00010 -0.00026 -0.00036 -3.08224 D74 -0.00311 0.00001 -0.00038 0.00031 -0.00007 -0.00318 D75 0.00467 -0.00001 0.00082 -0.00134 -0.00052 0.00415 D76 3.14071 -0.00001 0.00036 -0.00079 -0.00042 3.14028 D77 -3.12808 0.00001 0.00016 0.00006 0.00023 -3.12785 D78 0.00796 0.00001 -0.00030 0.00062 0.00032 0.00828 D79 -3.09830 0.00003 0.00019 0.00216 0.00235 -3.09595 D80 0.04063 0.00003 0.00030 0.00193 0.00224 0.04287 D81 0.04914 0.00003 0.00067 0.00158 0.00225 0.05139 D82 -3.09512 0.00003 0.00078 0.00135 0.00213 -3.09298 D83 3.14037 -0.00000 0.00013 -0.00015 -0.00003 3.14034 D84 0.00346 0.00000 0.00016 -0.00000 0.00016 0.00362 D85 0.00143 0.00000 0.00001 0.00007 0.00009 0.00151 D86 -3.13548 0.00001 0.00005 0.00022 0.00027 -3.13520 D87 -3.14049 0.00000 -0.00014 0.00017 0.00003 -3.14046 D88 0.00137 0.00000 -0.00012 0.00018 0.00005 0.00143 D89 -0.00150 -0.00000 -0.00002 -0.00005 -0.00008 -0.00158 D90 3.14037 -0.00000 -0.00001 -0.00005 -0.00006 3.14031 D91 -0.00053 -0.00000 0.00000 -0.00005 -0.00005 -0.00058 D92 -3.14040 0.00000 0.00002 0.00001 0.00002 -3.14037 D93 3.13646 -0.00001 -0.00004 -0.00020 -0.00023 3.13623 D94 -0.00341 -0.00000 -0.00002 -0.00014 -0.00016 -0.00357 D95 -0.00032 0.00000 -0.00000 0.00001 0.00001 -0.00031 D96 -3.14072 0.00000 -0.00002 0.00009 0.00007 -3.14065 D97 3.13955 -0.00000 -0.00002 -0.00005 -0.00007 3.13949 D98 -0.00084 0.00000 -0.00003 0.00003 -0.00000 -0.00085 D99 0.00026 -0.00000 -0.00001 0.00001 -0.00000 0.00025 D100 -3.14119 -0.00000 -0.00001 0.00000 -0.00001 -3.14120 D101 3.14065 -0.00000 0.00000 -0.00007 -0.00007 3.14058 D102 -0.00079 -0.00000 0.00000 -0.00008 -0.00007 -0.00087 D103 0.00067 0.00000 0.00002 0.00001 0.00004 0.00070 D104 -3.14120 -0.00000 0.00001 0.00001 0.00002 -3.14119 D105 -3.14108 0.00000 0.00002 0.00002 0.00004 -3.14103 D106 0.00024 0.00000 0.00001 0.00001 0.00002 0.00026 Item Value Threshold Converged? Maximum Force 0.000159 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.033833 0.000006 NO RMS Displacement 0.005591 0.000004 NO Predicted change in Energy=-2.272504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178528 5.356299 7.776557 2 9 0 0.042452 7.363466 1.067989 3 9 0 2.823054 10.166637 4.826725 4 8 0 2.570289 5.934073 5.052349 5 1 0 1.620994 5.749243 5.048897 6 7 0 4.946361 6.174380 1.650789 7 7 0 4.797469 8.219381 2.637988 8 7 0 4.640460 7.225287 3.555401 9 7 0 1.771420 7.737243 8.786556 10 7 0 0.083386 9.099784 16.078998 11 6 0 4.981161 7.528576 1.522341 12 6 0 4.720407 6.023562 2.945050 13 6 0 4.278525 7.532323 4.918190 14 6 0 2.759013 7.333766 5.157177 15 6 0 1.971433 8.097764 4.047556 16 6 0 1.292038 7.379626 3.061655 17 6 0 0.698381 8.070477 2.014077 18 6 0 0.723865 9.464385 1.938521 19 6 0 1.423844 10.158120 2.905220 20 6 0 2.042403 9.484940 3.924825 21 6 0 2.368766 7.853198 6.483754 22 6 0 2.086031 7.134109 7.627086 23 6 0 1.809886 5.512400 9.417297 24 6 0 1.626795 6.853728 9.786961 25 6 0 1.296165 7.315174 11.137835 26 6 0 1.192464 6.419571 12.212547 27 6 0 0.880610 6.872449 13.483261 28 6 0 0.666009 8.242044 13.701828 29 6 0 0.768439 9.147022 12.633160 30 6 0 1.080752 8.682876 11.367522 31 6 0 0.346036 8.712930 15.007731 32 1 0 5.156212 8.026586 0.578508 33 1 0 4.611611 5.093593 3.483727 34 1 0 1.260167 6.296890 3.065147 35 1 0 0.163252 9.953691 1.143095 36 1 0 2.314038 8.931110 6.594842 37 1 0 1.732590 4.633986 10.043668 38 1 0 1.359912 5.357919 12.063765 39 1 0 0.803074 6.175038 14.309968 40 1 0 0.602504 10.205073 12.804654 41 1 0 1.162400 9.374286 10.536135 42 1 0 4.563021 8.564398 5.113954 43 1 0 4.818785 6.868594 5.597696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320958 0.000000 3 F 5.679461 5.451386 0.000000 4 O 2.812224 4.930340 4.246103 0.000000 5 H 2.811650 4.576587 4.583414 0.967127 0.000000 6 N 6.771645 5.079558 5.525678 4.156209 4.773462 7 N 6.439020 5.080126 3.532802 4.001513 4.690849 8 N 5.231862 5.229531 3.683853 2.862463 3.677827 9 N 2.618154 7.918669 4.763209 4.223022 4.236138 10 N 9.345258 15.111151 11.630031 11.738543 11.629854 11 C 7.189489 4.962313 4.747183 4.562423 5.185880 12 C 5.499986 5.215551 4.930084 3.011931 3.756033 13 C 4.161169 5.726856 3.011042 2.343175 3.202956 14 C 3.332940 4.909384 2.852798 1.416244 1.953849 15 C 4.632921 3.624636 2.369093 2.459633 2.577022 16 C 5.206728 2.352962 3.636882 2.772438 2.591427 17 C 6.539401 1.350996 4.101111 4.159250 3.930583 18 C 7.285265 2.374028 3.638884 5.056512 4.927633 19 C 6.881639 3.618529 2.376982 4.875148 4.906365 20 C 5.648012 4.081908 1.373881 3.762795 3.923845 21 C 2.818162 5.914565 2.881688 2.402617 2.654167 22 C 1.786478 6.873905 4.193025 2.881642 2.963304 23 C 1.688873 8.732767 6.615269 4.450706 4.378891 24 C 2.566793 8.876398 6.083613 4.914518 4.865097 25 C 3.989229 10.147705 7.091709 6.368985 6.295460 26 C 4.666999 11.243427 8.440954 7.307704 7.207694 27 C 6.045642 12.453216 9.463635 8.649615 8.540975 28 C 6.761958 12.679693 9.334043 9.152403 9.055344 29 C 6.320169 11.724390 8.136430 8.428428 8.354209 30 C 5.016598 10.435483 6.929589 7.046705 6.987352 31 C 8.180152 14.008199 10.578364 10.572558 10.468397 32 H 8.234619 5.179755 5.298188 5.575022 6.137462 33 H 4.941386 5.644938 5.544219 2.708132 3.438520 34 H 4.891367 2.570809 4.529979 2.407702 2.089349 35 H 8.318664 2.594127 4.548519 6.101920 5.920953 36 H 3.767505 6.177679 2.216272 3.380411 3.604794 37 H 2.420825 9.532547 7.682177 5.225441 5.118983 38 H 4.364664 11.254555 8.811317 7.138411 7.030624 39 H 6.726639 13.316941 10.485470 9.427864 9.306865 40 H 7.160742 12.088743 8.281285 9.067075 9.002417 41 H 4.979157 9.743894 5.998579 6.624886 6.592498 42 H 4.802828 6.184466 2.382679 3.300512 4.072450 43 H 3.742382 6.601250 3.931212 2.495288 3.432199 6 7 8 9 10 6 N 0.000000 7 N 2.275689 0.000000 8 N 2.196709 1.361809 0.000000 9 N 7.965047 6.869813 5.988195 0.000000 10 N 15.504184 14.270895 13.458126 7.608264 0.000000 11 C 1.360720 1.324999 2.083602 7.944483 15.438691 12 C 1.322465 2.218524 1.350209 6.764350 14.264141 13 C 3.600823 2.437350 1.443073 4.614307 12.025796 14 C 4.292252 3.359454 2.473317 3.782926 11.382617 15 C 4.277160 3.160405 2.850814 4.756900 12.219835 16 C 4.098444 3.629426 3.388147 5.756057 13.186016 17 C 4.666101 4.148971 4.316250 6.865052 14.115938 18 C 5.360634 4.316659 4.792450 7.139747 14.159670 19 C 5.463690 3.900188 4.401234 6.369582 13.284025 20 C 4.956210 3.293627 3.463005 5.173423 12.317062 21 C 5.728872 4.563179 3.759005 2.381841 9.942115 22 C 6.694676 5.781074 4.807498 1.344293 8.905576 23 C 8.402043 7.887485 6.731118 2.312842 7.760696 24 C 8.813531 7.938891 6.931996 1.342506 6.856866 25 C 10.228850 9.237105 8.287683 2.435676 5.391731 26 C 11.211717 10.387856 9.353290 3.716027 4.833533 27 C 12.530963 11.609305 10.621835 4.858029 3.512042 28 C 12.954697 11.810081 10.944406 5.063265 2.593474 29 C 12.120400 10.816518 10.054418 4.217797 3.513592 30 C 10.754087 9.499136 8.707774 2.834189 4.833897 31 C 14.353227 13.155584 12.321162 6.456524 1.168869 32 H 2.150464 2.099363 3.125696 8.883277 16.344740 33 H 2.154024 3.243512 2.133094 6.570812 13.971230 34 H 3.950119 4.048573 3.539583 5.922036 13.364181 35 H 6.117113 5.168995 5.771378 8.119197 14.960506 36 H 6.242783 4.725535 4.190498 2.554089 9.744408 37 H 9.118199 8.780242 7.567573 3.348439 7.686900 38 H 11.043518 10.433122 9.308131 4.070702 5.634995 39 H 13.319971 12.504785 11.466876 5.821190 3.493073 40 H 12.630292 11.175948 10.522970 4.858154 3.494635 41 H 10.173845 8.770875 8.089854 2.472214 5.653579 42 H 4.225239 2.510859 2.056283 4.686708 11.856895 43 H 4.009524 3.253452 2.080864 4.495533 11.715798 11 12 13 14 15 11 C 0.000000 12 C 2.087382 0.000000 13 C 3.467781 2.522876 0.000000 14 C 4.264731 3.233761 1.550953 0.000000 15 C 3.969780 3.615895 2.529901 1.560523 0.000000 16 C 4.000163 3.688662 3.519821 2.558385 1.396174 17 C 4.344844 4.607957 4.641219 3.829886 2.399259 18 C 4.695224 5.368866 5.024629 4.363612 2.805728 19 C 4.634799 5.288051 4.369904 3.851098 2.418647 20 C 4.270315 4.484731 3.130452 2.580653 1.394402 21 C 5.616548 4.626036 2.490207 1.477128 2.480472 22 C 6.767961 5.485865 3.507666 2.567726 3.708746 23 C 8.743699 7.114942 5.515091 4.729359 5.961905 24 C 8.944894 7.554559 5.585436 4.790329 5.882785 25 C 10.299634 8.973039 6.901131 6.156991 7.165227 26 C 11.395816 9.924198 7.998102 7.284784 8.371989 27 C 12.661305 11.248047 9.238058 8.547800 9.577255 28 C 12.941000 11.707608 9.523984 8.844020 9.743198 29 C 11.992360 10.919411 8.628367 7.946106 8.732739 30 C 10.652380 9.552857 7.289953 6.573054 7.397132 31 C 14.308838 13.110153 10.892986 10.235134 11.097107 32 H 1.081424 3.130904 4.455050 5.214477 4.709797 33 H 3.148452 1.080209 2.848866 3.354241 4.038996 34 H 4.212256 3.473096 3.751072 2.774570 2.171214 35 H 5.407149 6.281769 6.086858 5.451132 3.892285 36 H 5.900077 5.250279 2.937171 2.194627 2.701945 37 H 9.567909 7.826133 6.415035 5.676280 6.928792 38 H 11.355475 9.740995 8.019076 7.318635 8.493545 39 H 13.520794 12.022055 10.105764 9.430903 10.506142 40 H 12.394631 11.474056 9.102364 8.448600 9.110515 41 H 9.961830 9.028363 6.683140 5.970434 6.662259 42 H 3.761310 3.344363 1.088320 2.184208 2.841001 43 H 4.131641 2.785729 1.092769 2.157105 3.467161 16 17 18 19 20 16 C 0.000000 17 C 1.388208 0.000000 18 C 2.435256 1.396187 0.000000 19 C 2.786013 2.382999 1.380487 0.000000 20 C 2.395925 2.730945 2.384192 1.369445 0.000000 21 C 3.618615 4.776547 5.095171 4.360211 3.052410 22 C 4.640460 5.857323 6.296464 5.646163 4.385778 23 C 6.644463 7.911186 8.528172 8.008675 6.782505 24 C 6.754137 7.922131 8.320386 7.636658 6.438994 25 C 8.076438 9.174464 9.464355 8.710602 7.569165 26 C 9.201655 10.343036 10.725954 10.032777 8.877230 27 C 10.442049 11.533025 11.833163 11.089892 9.976902 28 C 10.693407 11.689055 11.826786 10.991469 9.951333 29 C 9.747387 10.673743 10.699440 9.802280 8.807512 30 C 8.410145 9.381267 9.468062 8.596779 7.547306 31 C 12.057419 13.014298 13.096248 12.236054 11.238526 32 H 4.638580 4.683486 4.854132 4.887494 4.797962 33 H 4.052611 5.131771 6.050294 6.012151 5.106792 34 H 1.083211 2.136812 3.404399 3.868005 3.393317 35 H 3.403063 2.142771 1.089224 2.176228 3.389537 36 H 3.991866 4.932995 4.949177 3.988898 2.740347 37 H 7.515394 8.795078 9.489136 9.031546 7.814601 38 H 9.226586 10.430332 10.944779 10.340453 9.150980 39 H 11.323191 12.441567 12.801515 12.096221 10.970076 40 H 10.167824 11.000102 10.892025 9.933559 9.024592 41 H 7.737139 8.633696 8.609262 7.675520 6.670537 42 H 4.039177 4.978819 5.062853 4.156067 2.935123 43 H 4.373854 5.591473 6.074213 5.440223 4.165580 21 22 23 24 25 21 C 0.000000 22 C 1.379941 0.000000 23 C 3.794385 2.431265 0.000000 24 C 3.529963 2.225886 1.403330 0.000000 25 C 4.806289 3.603058 2.544436 1.465302 0.000000 26 C 6.021465 4.726043 3.002931 2.502120 1.402806 27 C 7.222852 5.984672 4.386953 3.770912 2.422750 28 C 7.426384 6.336124 5.207362 4.263416 2.798257 29 C 6.484614 5.554156 4.963554 3.754574 2.422841 30 C 5.118451 4.171346 3.793011 2.478330 1.403483 31 C 8.802771 7.745591 6.605998 5.688007 4.222862 32 H 6.532370 7.739831 9.779735 9.931163 11.265232 33 H 4.652519 5.263999 6.575128 7.192911 8.632090 34 H 3.916370 4.711079 6.423972 6.754795 8.136736 35 H 6.148089 7.327296 9.534091 9.298825 10.399043 36 H 1.085003 2.084882 4.461838 3.870070 4.928093 37 H 4.841595 3.495054 1.081632 2.237040 2.928556 38 H 6.195218 4.833862 2.688891 2.737245 2.166162 39 H 8.155810 6.872169 5.038948 4.647228 3.406681 40 H 6.971713 6.199910 5.912118 4.624625 3.407487 41 H 4.493419 3.786034 4.072493 2.670232 2.149390 42 H 2.682706 3.807498 5.950899 5.777959 6.965633 43 H 2.785164 3.414215 5.047978 5.266779 6.580382 26 27 28 29 30 26 C 0.000000 27 C 1.384582 0.000000 28 C 2.411746 1.403430 0.000000 29 C 2.792078 2.430831 1.404111 0.000000 30 C 2.418490 2.791783 2.411499 1.383767 0.000000 31 C 3.713353 2.448908 1.424606 2.450602 3.713736 32 H 12.395349 13.643514 13.871909 12.877211 11.551750 33 H 9.467898 10.820138 11.396934 10.719720 9.354365 34 H 9.148473 10.440902 10.829387 9.995595 8.640286 35 H 11.665421 12.739245 12.684805 11.534235 10.343873 36 H 6.254948 7.330971 7.328033 6.236729 4.935696 37 H 2.860784 4.191347 5.247648 5.291744 4.309407 38 H 1.085025 2.130375 3.388647 3.877029 3.408522 39 H 2.147230 1.084360 2.158966 3.412561 3.876124 40 H 3.876683 3.412365 2.159267 1.084627 2.147360 41 H 3.397294 3.876100 3.398528 2.145780 1.084399 42 H 8.145610 9.298825 9.436217 8.442557 7.158726 43 H 7.556989 8.814272 9.209173 8.431743 7.110233 31 32 33 34 35 31 C 0.000000 32 H 15.225352 0.000000 33 H 12.810051 4.164053 0.000000 34 H 12.218764 4.935017 3.585430 0.000000 35 H 13.921244 5.381648 6.991924 4.274307 0.000000 36 H 8.642763 6.715087 5.448341 4.528631 5.949210 37 H 6.572841 10.621685 7.178637 7.189450 10.487244 38 H 4.577224 12.387284 9.179350 9.048024 11.908575 39 H 2.671452 14.523465 11.527444 11.254767 13.713283 40 H 2.673165 13.227272 11.361332 10.514961 11.672537 41 H 4.593367 10.813009 8.941915 8.080568 9.463784 42 H 10.756015 4.605583 3.834904 4.499783 6.087350 43 H 10.580918 5.162078 2.768107 4.405043 7.143898 36 37 38 39 40 36 H 0.000000 37 H 5.540557 0.000000 38 H 6.602058 2.178017 0.000000 39 H 8.330793 4.630352 2.454217 0.000000 40 H 6.566133 6.319585 4.961601 4.306666 0.000000 41 H 4.129947 4.799801 4.301612 4.960456 2.479894 42 H 2.717615 6.910974 8.297065 10.218263 8.804793 43 H 3.394412 5.855318 7.487055 9.618245 8.991628 41 42 43 41 H 0.000000 42 H 6.451370 0.000000 43 H 6.635949 1.781901 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): 0.3451877 0.0570195 0.0542991 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 2809.5424828902 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.001100 -0.000239 0.000669 Rot= 1.000000 0.000021 0.000015 0.000055 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2478. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1726 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1267 292. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788624 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000028683 0.000050136 0.000068474 2 9 -0.000008493 -0.000030263 -0.000028031 3 9 0.000016081 -0.000010999 -0.000033115 4 8 -0.000089612 -0.000008530 0.000023169 5 1 0.000055584 0.000006302 -0.000013238 6 7 0.000034665 0.000047651 -0.000061848 7 7 0.000069156 -0.000125802 -0.000035482 8 7 0.000012558 -0.000040600 0.000046473 9 7 0.000041893 0.000017095 -0.000003638 10 7 -0.000000815 0.000002879 0.000036471 11 6 -0.000022901 0.000079815 -0.000144867 12 6 -0.000020367 0.000016053 0.000124251 13 6 -0.000027311 -0.000001855 0.000050046 14 6 -0.000015329 0.000029549 0.000037596 15 6 0.000010842 -0.000037398 0.000065955 16 6 0.000026791 0.000029383 -0.000006571 17 6 -0.000007640 0.000037878 -0.000018702 18 6 -0.000003040 -0.000068268 -0.000010391 19 6 0.000027052 0.000119189 0.000032341 20 6 -0.000017426 -0.000033317 -0.000010855 21 6 -0.000021632 -0.000066346 -0.000033900 22 6 -0.000016938 -0.000034078 -0.000019644 23 6 -0.000037310 -0.000029052 -0.000089278 24 6 0.000009347 0.000017735 0.000059925 25 6 -0.000012705 0.000027407 0.000005615 26 6 0.000025422 -0.000041111 -0.000043954 27 6 -0.000015711 0.000015069 0.000065947 28 6 0.000010769 -0.000033474 -0.000002639 29 6 -0.000011876 0.000056954 0.000032049 30 6 -0.000003628 -0.000051646 -0.000049412 31 6 -0.000010934 0.000013772 -0.000049429 32 1 0.000005507 -0.000005398 -0.000012804 33 1 0.000002230 0.000024177 0.000021780 34 1 -0.000018646 0.000006980 0.000019706 35 1 -0.000005971 -0.000016640 0.000001789 36 1 0.000007181 -0.000012225 0.000003283 37 1 -0.000014563 0.000006657 -0.000011386 38 1 -0.000000435 0.000020577 0.000003716 39 1 -0.000002307 0.000013479 -0.000016817 40 1 0.000000822 -0.000018952 -0.000007214 41 1 -0.000003190 0.000004883 0.000007110 42 1 0.000021994 -0.000006183 -0.000012425 43 1 -0.000017795 0.000028516 0.000009946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144867 RMS 0.000038685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147749 RMS 0.000028689 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.56D-06 DEPred=-2.27D-06 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 6.4870D-01 5.6197D-02 Trust test= 6.89D-01 RLast= 1.87D-02 DXMaxT set to 3.86D-01 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00535 0.00726 0.01010 0.01098 0.01188 Eigenvalues --- 0.01353 0.01501 0.01570 0.01675 0.01739 Eigenvalues --- 0.01778 0.01801 0.01826 0.02004 0.02044 Eigenvalues --- 0.02049 0.02107 0.02122 0.02130 0.02166 Eigenvalues --- 0.02171 0.02173 0.02177 0.02205 0.02207 Eigenvalues --- 0.02209 0.02213 0.02238 0.02267 0.02292 Eigenvalues --- 0.02326 0.02438 0.02452 0.02480 0.02671 Eigenvalues --- 0.03777 0.05150 0.05486 0.06936 0.07136 Eigenvalues --- 0.07611 0.08571 0.09299 0.12303 0.13470 Eigenvalues --- 0.15822 0.15981 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16032 0.16091 Eigenvalues --- 0.16262 0.17241 0.20499 0.22046 0.22164 Eigenvalues --- 0.22649 0.22963 0.23502 0.23522 0.23616 Eigenvalues --- 0.23668 0.24020 0.24823 0.24913 0.24973 Eigenvalues --- 0.24994 0.25038 0.25393 0.25539 0.26097 Eigenvalues --- 0.26300 0.26496 0.28184 0.32863 0.33531 Eigenvalues --- 0.34171 0.34430 0.34826 0.34830 0.35030 Eigenvalues --- 0.35134 0.35163 0.35178 0.35270 0.35411 Eigenvalues --- 0.35586 0.35710 0.35957 0.36285 0.37236 Eigenvalues --- 0.40126 0.40674 0.41431 0.41690 0.42290 Eigenvalues --- 0.43365 0.43853 0.44173 0.45141 0.45258 Eigenvalues --- 0.45830 0.46249 0.46674 0.46698 0.48432 Eigenvalues --- 0.48695 0.49269 0.50735 0.51107 0.51575 Eigenvalues --- 0.53123 0.53170 0.53793 0.54954 0.55992 Eigenvalues --- 0.58862 0.66571 1.22411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.19156802D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97965 0.16504 -0.10826 -0.02650 0.00612 RFO-DIIS coefs: -0.01605 Iteration 1 RMS(Cart)= 0.00230692 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37595 -0.00004 0.00013 -0.00021 -0.00008 3.37588 R2 3.19151 -0.00007 0.00015 -0.00032 -0.00017 3.19133 R3 2.55301 0.00004 -0.00011 0.00014 0.00004 2.55305 R4 2.59626 -0.00002 -0.00004 0.00017 0.00012 2.59638 R5 1.82761 -0.00006 0.00005 -0.00015 -0.00011 1.82750 R6 2.67631 0.00001 0.00014 -0.00005 0.00008 2.67640 R7 2.57139 -0.00000 -0.00000 0.00002 0.00002 2.57140 R8 2.49910 0.00015 -0.00009 0.00016 0.00007 2.49917 R9 2.57345 0.00006 0.00000 0.00002 0.00002 2.57347 R10 2.50389 0.00002 -0.00001 0.00003 0.00002 2.50390 R11 2.55153 -0.00007 0.00006 -0.00012 -0.00005 2.55147 R12 2.72701 0.00008 -0.00007 0.00014 0.00007 2.72708 R13 2.54034 0.00001 -0.00004 0.00009 0.00005 2.54039 R14 2.53697 0.00003 0.00001 0.00000 0.00001 2.53698 R15 2.20884 0.00003 -0.00001 0.00003 0.00002 2.20886 R16 2.04360 0.00001 0.00000 -0.00003 -0.00003 2.04357 R17 2.04130 -0.00001 0.00002 -0.00008 -0.00006 2.04124 R18 2.93088 0.00005 -0.00001 0.00006 0.00006 2.93093 R19 2.05663 -0.00000 0.00002 -0.00006 -0.00004 2.05658 R20 2.06504 -0.00002 0.00002 -0.00009 -0.00007 2.06496 R21 2.94896 -0.00001 -0.00004 -0.00018 -0.00022 2.94874 R22 2.79137 -0.00006 0.00007 -0.00011 -0.00005 2.79132 R23 2.63839 -0.00001 -0.00001 -0.00001 -0.00002 2.63836 R24 2.63504 0.00002 0.00005 -0.00005 0.00000 2.63504 R25 2.62333 0.00001 0.00001 0.00000 0.00001 2.62335 R26 2.04697 -0.00001 0.00002 -0.00006 -0.00004 2.04693 R27 2.63841 -0.00002 0.00006 -0.00007 -0.00001 2.63840 R28 2.60874 0.00007 -0.00013 0.00027 0.00014 2.60888 R29 2.05834 -0.00000 -0.00000 -0.00003 -0.00003 2.05830 R30 2.58788 0.00003 -0.00011 0.00011 -0.00000 2.58787 R31 2.60771 -0.00002 0.00000 -0.00005 -0.00004 2.60767 R32 2.05036 -0.00001 -0.00001 -0.00001 -0.00002 2.05034 R33 2.65191 0.00002 -0.00008 0.00011 0.00004 2.65195 R34 2.04399 -0.00001 0.00001 -0.00006 -0.00005 2.04394 R35 2.76902 -0.00002 0.00002 -0.00002 -0.00000 2.76902 R36 2.65092 0.00000 -0.00001 0.00002 0.00001 2.65093 R37 2.65220 -0.00003 0.00003 -0.00005 -0.00003 2.65217 R38 2.61648 0.00004 -0.00003 0.00008 0.00005 2.61653 R39 2.05040 -0.00002 0.00003 -0.00010 -0.00007 2.05033 R40 2.65210 -0.00001 0.00001 -0.00002 -0.00001 2.65209 R41 2.04914 -0.00002 0.00002 -0.00009 -0.00006 2.04908 R42 2.65339 0.00001 -0.00000 0.00003 0.00003 2.65341 R43 2.69211 -0.00000 -0.00001 -0.00003 -0.00003 2.69208 R44 2.61494 0.00003 -0.00002 0.00004 0.00002 2.61496 R45 2.04965 -0.00002 0.00003 -0.00009 -0.00006 2.04958 R46 2.04922 -0.00000 0.00001 -0.00004 -0.00003 2.04918 A1 1.54880 0.00002 -0.00004 0.00009 0.00005 1.54884 A2 1.89647 0.00001 -0.00010 0.00018 0.00008 1.89655 A3 1.78263 0.00004 -0.00001 0.00002 0.00000 1.78263 A4 1.77484 0.00012 -0.00005 0.00017 0.00011 1.77495 A5 1.91596 -0.00007 0.00001 -0.00009 -0.00008 1.91588 A6 2.10574 0.00010 -0.00007 0.00020 0.00013 2.10588 A7 2.25378 -0.00003 0.00005 -0.00008 -0.00003 2.25375 A8 1.95268 -0.00002 0.00001 -0.00001 -0.00000 1.95268 A9 2.02176 -0.00011 0.00006 -0.00014 -0.00009 2.02168 A10 2.14699 0.00005 -0.00002 0.00005 0.00003 2.14701 A11 2.11439 0.00006 -0.00004 0.00009 0.00006 2.11445 A12 1.92945 0.00001 0.00000 0.00005 0.00006 1.92951 A13 2.21860 0.00002 -0.00004 0.00012 0.00009 2.21868 A14 2.13513 -0.00004 0.00003 -0.00018 -0.00014 2.13499 A15 1.94336 0.00008 0.00003 0.00005 0.00007 1.94343 A16 1.88186 -0.00003 0.00013 -0.00019 -0.00006 1.88180 A17 1.91134 -0.00002 -0.00011 0.00019 0.00008 1.91142 A18 1.92815 0.00000 0.00005 0.00004 0.00009 1.92824 A19 1.88683 -0.00004 -0.00012 0.00004 -0.00008 1.88674 A20 1.91230 0.00000 0.00003 -0.00012 -0.00010 1.91220 A21 1.81901 0.00003 -0.00014 0.00028 0.00014 1.81915 A22 1.94332 -0.00002 -0.00005 0.00018 0.00012 1.94345 A23 1.95931 -0.00004 -0.00009 -0.00013 -0.00022 1.95908 A24 1.89886 0.00001 0.00015 -0.00002 0.00013 1.89899 A25 1.93072 -0.00001 0.00017 -0.00021 -0.00004 1.93068 A26 1.91037 0.00003 -0.00003 -0.00007 -0.00011 1.91027 A27 2.08964 -0.00002 0.00002 0.00023 0.00025 2.08989 A28 2.12226 0.00004 -0.00005 -0.00008 -0.00013 2.12214 A29 2.06498 -0.00002 0.00004 -0.00016 -0.00012 2.06485 A30 2.07716 0.00003 0.00003 0.00000 0.00003 2.07719 A31 2.12489 -0.00002 -0.00001 0.00002 0.00001 2.12490 A32 2.07978 -0.00001 -0.00003 0.00001 -0.00002 2.07976 A33 2.06650 -0.00001 0.00002 -0.00006 -0.00003 2.06646 A34 2.08683 0.00002 -0.00000 0.00006 0.00006 2.08689 A35 2.12925 -0.00001 -0.00002 -0.00001 -0.00003 2.12922 A36 2.06357 0.00003 -0.00013 0.00028 0.00014 2.06371 A37 2.06987 -0.00003 0.00008 -0.00025 -0.00017 2.06971 A38 2.14910 0.00000 0.00005 -0.00003 0.00002 2.14912 A39 2.09829 -0.00006 0.00028 -0.00059 -0.00031 2.09798 A40 2.05415 -0.00001 0.00009 -0.00035 -0.00026 2.05389 A41 2.09613 -0.00002 0.00010 -0.00013 -0.00003 2.09611 A42 2.13125 0.00004 -0.00019 0.00047 0.00028 2.13152 A43 2.23315 -0.00006 -0.00002 -0.00006 -0.00007 2.23308 A44 2.04275 0.00003 0.00003 -0.00006 -0.00003 2.04272 A45 2.00703 0.00002 -0.00001 0.00011 0.00010 2.00713 A46 1.96756 0.00001 -0.00000 -0.00001 -0.00002 1.96755 A47 2.18620 -0.00005 -0.00001 -0.00005 -0.00006 2.18614 A48 2.12796 0.00004 0.00001 0.00006 0.00007 2.12803 A49 1.95275 0.00001 -0.00001 0.00005 0.00003 1.95279 A50 2.09801 -0.00001 0.00005 -0.00003 0.00002 2.09803 A51 2.23238 -0.00000 -0.00004 -0.00001 -0.00005 2.23233 A52 2.00279 -0.00002 0.00005 -0.00009 -0.00005 2.00274 A53 2.09907 0.00002 -0.00005 0.00016 0.00012 2.09919 A54 2.18131 -0.00001 -0.00000 -0.00007 -0.00007 2.18124 A55 2.11989 -0.00001 0.00002 -0.00005 -0.00003 2.11986 A56 2.08563 -0.00000 0.00000 -0.00001 -0.00001 2.08563 A57 2.07766 0.00001 -0.00002 0.00006 0.00004 2.07770 A58 2.10707 -0.00001 0.00001 -0.00003 -0.00002 2.10705 A59 2.10392 0.00000 -0.00003 0.00004 0.00001 2.10393 A60 2.07219 0.00000 0.00001 -0.00001 0.00001 2.07220 A61 2.09044 -0.00001 0.00002 -0.00005 -0.00003 2.09041 A62 2.10068 0.00000 0.00001 -0.00001 0.00000 2.10068 A63 2.09207 0.00001 -0.00003 0.00006 0.00003 2.09210 A64 2.09358 0.00001 -0.00003 0.00009 0.00005 2.09363 A65 2.09402 -0.00000 0.00001 -0.00004 -0.00003 2.09399 A66 2.09558 -0.00001 0.00003 -0.00005 -0.00002 2.09557 A67 2.09025 -0.00001 0.00003 -0.00006 -0.00004 2.09021 A68 2.09120 0.00001 -0.00003 0.00006 0.00004 2.09123 A69 2.10174 0.00000 0.00000 -0.00000 0.00000 2.10174 A70 2.10737 0.00000 -0.00000 -0.00000 -0.00000 2.10737 A71 2.07638 0.00001 -0.00005 0.00008 0.00003 2.07641 A72 2.09944 -0.00001 0.00005 -0.00007 -0.00003 2.09941 A73 3.14206 -0.00003 0.00010 -0.00038 -0.00028 3.14178 A74 3.14149 0.00002 0.00013 0.00026 0.00039 3.14189 D1 -0.01527 0.00003 -0.00026 0.00143 0.00117 -0.01411 D2 3.06878 0.00002 -0.00024 0.00130 0.00107 3.06984 D3 0.00609 -0.00003 0.00025 -0.00146 -0.00122 0.00488 D4 3.13893 -0.00001 0.00006 -0.00071 -0.00065 3.13828 D5 -2.98371 -0.00000 0.00038 0.00038 0.00076 -2.98295 D6 -0.93951 0.00002 0.00046 0.00059 0.00105 -0.93846 D7 1.20930 0.00001 0.00031 0.00053 0.00084 1.21015 D8 0.00289 0.00002 -0.00008 0.00062 0.00054 0.00343 D9 3.13432 -0.00000 -0.00003 0.00002 -0.00001 3.13431 D10 -0.01157 -0.00000 0.00007 -0.00024 -0.00017 -0.01174 D11 3.13388 -0.00000 -0.00001 -0.00013 -0.00014 3.13375 D12 -0.01351 0.00002 0.00000 0.00051 0.00051 -0.01300 D13 -3.03373 0.00002 0.00008 0.00024 0.00032 -3.03340 D14 0.00659 -0.00002 0.00005 -0.00071 -0.00067 0.00593 D15 -3.12505 -0.00000 -0.00000 -0.00012 -0.00012 -3.12517 D16 0.01669 -0.00001 -0.00005 -0.00018 -0.00023 0.01646 D17 -3.12855 -0.00001 0.00003 -0.00028 -0.00025 -3.12880 D18 3.02358 0.00000 -0.00015 0.00015 0.00000 3.02359 D19 -0.12165 0.00000 -0.00007 0.00004 -0.00003 -0.12168 D20 1.72700 0.00002 0.00016 0.00002 0.00018 1.72718 D21 -0.39082 -0.00002 -0.00000 0.00007 0.00007 -0.39075 D22 -2.47043 0.00001 -0.00005 0.00022 0.00017 -2.47026 D23 -1.26718 0.00001 0.00027 -0.00032 -0.00005 -1.26723 D24 2.89819 -0.00002 0.00010 -0.00027 -0.00017 2.89803 D25 0.81858 0.00001 0.00006 -0.00012 -0.00006 0.81852 D26 0.02040 -0.00002 0.00020 -0.00098 -0.00078 0.01962 D27 -3.06584 -0.00001 0.00018 -0.00085 -0.00067 -3.06652 D28 -0.01603 0.00000 -0.00001 -0.00016 -0.00017 -0.01620 D29 3.13075 0.00001 -0.00004 0.00030 0.00027 3.13101 D30 1.18925 -0.00001 -0.00164 -0.00013 -0.00177 1.18748 D31 -0.88551 -0.00001 -0.00158 -0.00047 -0.00205 -0.88755 D32 -2.98456 -0.00004 -0.00174 -0.00023 -0.00197 -2.98654 D33 -3.00334 0.00001 -0.00142 -0.00031 -0.00174 -3.00508 D34 1.20509 0.00001 -0.00136 -0.00065 -0.00202 1.20307 D35 -0.89397 -0.00002 -0.00153 -0.00042 -0.00194 -0.89591 D36 -0.91102 -0.00001 -0.00144 -0.00042 -0.00185 -0.91287 D37 -2.98577 -0.00001 -0.00137 -0.00076 -0.00213 -2.98791 D38 1.19836 -0.00004 -0.00154 -0.00052 -0.00206 1.19630 D39 -0.08443 -0.00000 -0.00067 0.00145 0.00079 -0.08365 D40 -3.10357 0.00000 -0.00072 0.00157 0.00085 -3.10272 D41 1.91061 0.00003 -0.00078 0.00187 0.00110 1.91171 D42 -1.10853 0.00003 -0.00083 0.00199 0.00116 -1.10736 D43 -2.26098 0.00004 -0.00049 0.00155 0.00106 -2.25992 D44 1.00306 0.00004 -0.00055 0.00167 0.00113 1.00419 D45 0.20868 0.00001 -0.00003 0.00009 0.00007 0.20875 D46 -2.95830 0.00001 0.00009 -0.00019 -0.00010 -2.95839 D47 -1.81511 0.00001 0.00010 -0.00004 0.00006 -1.81505 D48 1.30109 0.00000 0.00022 -0.00032 -0.00010 1.30099 D49 2.37591 -0.00001 -0.00018 0.00017 -0.00001 2.37591 D50 -0.79107 -0.00002 -0.00006 -0.00011 -0.00017 -0.79124 D51 -3.04057 -0.00001 0.00003 -0.00013 -0.00010 -3.04067 D52 0.04458 0.00001 -0.00026 0.00050 0.00024 0.04481 D53 -0.01743 -0.00000 0.00008 -0.00024 -0.00017 -0.01760 D54 3.06771 0.00001 -0.00021 0.00038 0.00017 3.06788 D55 -0.01127 0.00002 0.00006 0.00032 0.00039 -0.01088 D56 3.06849 0.00000 0.00003 0.00019 0.00022 3.06871 D57 -3.03208 0.00003 0.00001 0.00041 0.00042 -3.03165 D58 0.04768 0.00001 -0.00002 0.00028 0.00026 0.04794 D59 -3.13989 0.00000 -0.00001 0.00017 0.00015 -3.13973 D60 -0.03590 -0.00000 -0.00008 0.00002 -0.00006 -0.03596 D61 0.05667 -0.00001 0.00027 -0.00044 -0.00017 0.05650 D62 -3.12253 -0.00002 0.00021 -0.00059 -0.00039 -3.12291 D63 -3.12007 0.00000 -0.00006 0.00006 -0.00000 -3.12007 D64 0.05891 0.00000 0.00005 0.00000 0.00005 0.05896 D65 0.05955 0.00001 0.00000 0.00021 0.00021 0.05977 D66 -3.04466 0.00001 0.00012 0.00015 0.00027 -3.04438 D67 -0.02922 -0.00000 0.00006 -0.00018 -0.00013 -0.02935 D68 3.07318 -0.00001 -0.00006 -0.00013 -0.00020 3.07298 D69 3.05429 -0.00002 -0.00008 -0.00020 -0.00029 3.05400 D70 -0.02402 -0.00000 -0.00004 -0.00006 -0.00011 -0.02412 D71 0.03440 0.00000 -0.00003 -0.00003 -0.00007 0.03433 D72 3.11346 -0.00000 -0.00001 -0.00017 -0.00018 3.11328 D73 -3.08224 0.00001 -0.00015 0.00024 0.00009 -3.08215 D74 -0.00318 -0.00000 -0.00013 0.00011 -0.00002 -0.00320 D75 0.00415 0.00002 -0.00019 0.00128 0.00108 0.00523 D76 3.14028 0.00001 -0.00017 0.00079 0.00063 3.14091 D77 -3.12785 0.00001 0.00001 0.00045 0.00046 -3.12739 D78 0.00828 0.00000 0.00004 -0.00004 0.00000 0.00829 D79 -3.09595 0.00002 0.00036 0.00188 0.00224 -3.09371 D80 0.04287 0.00002 0.00036 0.00183 0.00219 0.04505 D81 0.05139 0.00003 0.00033 0.00239 0.00272 0.05411 D82 -3.09298 0.00003 0.00033 0.00234 0.00267 -3.09031 D83 3.14034 -0.00000 0.00001 -0.00004 -0.00003 3.14031 D84 0.00362 0.00000 0.00004 0.00011 0.00016 0.00378 D85 0.00151 -0.00000 0.00002 0.00001 0.00003 0.00154 D86 -3.13520 0.00000 0.00005 0.00016 0.00021 -3.13499 D87 -3.14046 0.00000 -0.00001 0.00001 0.00000 -3.14046 D88 0.00143 0.00000 -0.00001 0.00006 0.00005 0.00147 D89 -0.00158 -0.00000 -0.00001 -0.00004 -0.00005 -0.00163 D90 3.14031 0.00000 -0.00002 0.00001 -0.00001 3.14030 D91 -0.00058 0.00000 -0.00001 0.00002 0.00001 -0.00057 D92 -3.14037 0.00000 0.00001 0.00003 0.00003 -3.14034 D93 3.13623 -0.00000 -0.00004 -0.00013 -0.00017 3.13605 D94 -0.00357 -0.00000 -0.00003 -0.00012 -0.00015 -0.00371 D95 -0.00031 -0.00000 -0.00000 -0.00002 -0.00002 -0.00033 D96 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D97 3.13949 -0.00000 -0.00002 -0.00003 -0.00004 3.13944 D98 -0.00085 -0.00000 -0.00002 -0.00001 -0.00002 -0.00087 D99 0.00025 -0.00000 0.00001 -0.00001 -0.00000 0.00025 D100 -3.14120 -0.00000 0.00001 -0.00004 -0.00004 -3.14123 D101 3.14058 -0.00000 0.00001 -0.00003 -0.00002 3.14056 D102 -0.00087 -0.00000 0.00001 -0.00006 -0.00006 -0.00092 D103 0.00070 0.00000 -0.00000 0.00004 0.00004 0.00074 D104 -3.14119 -0.00000 0.00001 -0.00001 -0.00001 -3.14119 D105 -3.14103 0.00000 0.00000 0.00007 0.00007 -3.14096 D106 0.00026 0.00000 0.00001 0.00002 0.00003 0.00029 Item Value Threshold Converged? Maximum Force 0.000148 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.012097 0.000006 NO RMS Displacement 0.002307 0.000004 NO Predicted change in Energy=-5.953130D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179437 5.357363 7.775903 2 9 0 0.039417 7.365157 1.069695 3 9 0 2.825412 10.167195 4.825189 4 8 0 2.570552 5.935277 5.052274 5 1 0 1.621330 5.750378 5.048207 6 7 0 4.948070 6.169972 1.653054 7 7 0 4.798156 8.216763 2.636272 8 7 0 4.641145 7.224423 3.555601 9 7 0 1.772186 7.738034 8.786408 10 7 0 0.083003 9.097634 16.079280 11 6 0 4.981985 7.523939 1.521890 12 6 0 4.721872 6.021593 2.947594 13 6 0 4.278700 7.533858 4.917750 14 6 0 2.759207 7.335045 5.156833 15 6 0 1.971314 8.098926 4.047518 16 6 0 1.290714 7.381027 3.062291 17 6 0 0.696665 8.072012 2.015013 18 6 0 0.722907 9.465887 1.939203 19 6 0 1.424211 10.159573 2.905084 20 6 0 2.043140 9.486008 3.924208 21 6 0 2.369027 7.854374 6.483442 22 6 0 2.086598 7.135138 7.626730 23 6 0 1.809309 5.512931 9.416264 24 6 0 1.627044 6.854237 9.786495 25 6 0 1.296208 7.315184 11.137489 26 6 0 1.194619 6.419431 12.212286 27 6 0 0.882563 6.871833 13.483149 28 6 0 0.665631 8.241060 13.701697 29 6 0 0.765949 9.146191 12.632939 30 6 0 1.078511 8.682508 11.367182 31 6 0 0.345451 8.711442 15.007712 32 1 0 5.156951 8.020185 0.577131 33 1 0 4.613440 5.092713 3.488152 34 1 0 1.257907 6.298343 3.066186 35 1 0 0.161733 9.955229 1.144217 36 1 0 2.314261 8.932272 6.594561 37 1 0 1.731105 4.634330 10.042216 38 1 0 1.364045 5.358129 12.063512 39 1 0 0.806695 6.174359 14.309912 40 1 0 0.598184 10.203920 12.804424 41 1 0 1.158535 9.374014 10.535739 42 1 0 4.562769 8.566384 5.111613 43 1 0 4.819042 6.871727 5.598687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320119 0.000000 3 F 5.679656 5.451323 0.000000 4 O 2.811602 4.930734 4.245663 0.000000 5 H 2.811809 4.575862 4.583430 0.967072 0.000000 6 N 6.768673 5.085632 5.526836 4.154801 4.771826 7 N 6.438142 5.081830 3.533732 4.000558 4.689639 8 N 5.230380 5.232154 3.683564 2.861692 3.676951 9 N 2.618124 7.917650 4.764595 4.222685 4.236471 10 N 9.345092 15.109302 11.632684 11.738111 11.629925 11 C 7.187559 4.965750 4.748620 4.560972 5.184056 12 C 5.497067 5.220829 4.930308 3.010865 3.754929 13 C 4.160898 5.727784 3.009166 2.343358 3.203036 14 C 3.332700 4.909466 2.852271 1.416288 1.953902 15 C 4.632530 3.624648 2.368965 2.459674 2.576732 16 C 5.206072 2.352963 3.636735 2.772762 2.590789 17 C 6.538791 1.351016 4.101030 4.159572 3.930045 18 C 7.284814 2.374083 3.638856 5.056700 4.927279 19 C 6.881603 3.618710 2.377020 4.875366 4.906407 20 C 5.647994 4.081809 1.373947 3.762763 3.923803 21 C 2.818060 5.913973 2.882227 2.402453 2.654383 22 C 1.786437 6.873032 4.193787 2.881267 2.963582 23 C 1.688781 8.730892 6.616088 4.449974 4.378543 24 C 2.566759 8.874920 6.084928 4.914015 4.865174 25 C 3.989162 10.146058 7.093488 6.368511 6.295528 26 C 4.666835 11.242163 8.442419 7.307076 7.207895 27 C 6.045508 12.451832 9.465430 8.649052 8.541176 28 C 6.761831 12.677809 9.336330 9.151933 9.055372 29 C 6.320124 11.722139 8.139091 8.428110 8.354124 30 C 5.016564 10.433282 6.932073 7.046383 6.987237 31 C 8.180002 14.006230 10.580795 10.572082 10.468406 32 H 8.232772 5.182745 5.300162 5.573438 6.135403 33 H 4.937531 5.651073 5.543923 2.707357 3.437879 34 H 4.890408 2.570756 4.529810 2.408194 2.088240 35 H 8.318098 2.594029 4.548590 6.102076 5.920501 36 H 3.767455 6.176966 2.217429 3.380282 3.604971 37 H 2.420734 9.530233 7.682934 5.224619 5.118372 38 H 4.364454 11.253746 8.812266 7.137661 7.030971 39 H 6.726454 13.315783 10.487037 9.427206 9.307125 40 H 7.160692 12.086135 8.284328 9.066828 9.002210 41 H 4.979199 9.741351 6.001500 6.624733 6.592263 42 H 4.803804 6.183912 2.379715 3.300784 4.072589 43 H 3.741802 6.603034 3.928482 2.496240 3.433048 6 7 8 9 10 6 N 0.000000 7 N 2.275642 0.000000 8 N 2.196760 1.361821 0.000000 9 N 7.964282 6.870943 5.987993 0.000000 10 N 15.503422 14.273160 13.458385 7.608406 0.000000 11 C 1.360728 1.325007 2.083713 7.944927 15.440018 12 C 1.322504 2.218448 1.350181 6.763029 14.262619 13 C 3.600900 2.437486 1.443110 4.614197 12.026181 14 C 4.292433 3.359758 2.473433 3.782912 11.382822 15 C 4.279650 3.161731 2.852146 4.756781 12.219919 16 C 4.102299 3.630716 3.390172 5.755413 13.185117 17 C 4.671533 4.150801 4.318650 6.864406 14.114960 18 C 5.366279 4.319013 4.794736 7.139375 14.159339 19 C 5.468280 3.902599 4.403060 6.369843 13.284803 20 C 4.959119 3.295433 3.464140 5.173955 12.318228 21 C 5.728989 4.564287 3.759203 2.381892 9.942420 22 C 6.693607 5.781621 4.807055 1.344318 8.905694 23 C 8.399461 7.887472 6.730221 2.312830 7.760542 24 C 8.811941 7.939656 6.931514 1.342513 6.856824 25 C 10.227517 9.238354 8.287452 2.435763 5.391688 26 C 11.209282 10.388259 9.352259 3.716038 4.833436 27 C 12.528851 11.610145 10.621087 4.858098 3.511891 28 C 12.953706 11.811943 10.944475 5.063356 2.593468 29 C 12.120474 10.819237 10.055267 4.217964 3.513693 30 C 10.754097 9.501656 8.708569 2.834362 4.833967 31 C 14.352354 13.157653 12.321326 6.456603 1.168880 32 H 2.150472 2.099390 3.125792 8.884170 16.346941 33 H 2.154078 3.243380 2.132957 6.568254 13.967847 34 H 3.953571 4.049509 3.541673 5.920991 13.362524 35 H 6.123407 5.171548 5.773837 8.118657 14.959872 36 H 6.243856 4.727552 4.191231 2.554259 9.745037 37 H 9.115102 8.780013 7.566577 3.348391 7.686578 38 H 11.040016 10.432534 9.306288 4.070619 5.634835 39 H 13.317172 12.505081 11.465638 5.821199 3.492840 40 H 12.631204 11.179441 10.524432 4.858326 3.494848 41 H 10.174898 8.774261 8.091455 2.472480 5.653672 42 H 4.225267 2.510968 2.056253 4.688031 11.859184 43 H 4.009629 3.253531 2.080924 4.493927 11.714417 11 12 13 14 15 11 C 0.000000 12 C 2.087422 0.000000 13 C 3.467935 2.522867 0.000000 14 C 4.264883 3.233875 1.550982 0.000000 15 C 3.971593 3.618110 2.529948 1.560407 0.000000 16 C 4.002342 3.692433 3.520532 2.558455 1.396162 17 C 4.348278 4.612615 4.641817 3.829913 2.399277 18 C 4.699474 5.373243 5.024753 4.363502 2.805726 19 C 4.638701 5.291432 4.369589 3.851045 2.418831 20 C 4.272898 4.486820 3.129815 2.580457 1.394403 21 C 5.617271 4.625709 2.490175 1.477103 2.480263 22 C 6.767828 5.484429 3.507544 2.567637 3.708495 23 C 8.742492 7.112345 5.515312 4.729182 5.961295 24 C 8.944710 7.552604 5.585503 4.790276 5.882485 25 C 10.299916 8.971228 6.901321 6.157029 7.165033 26 C 11.395115 9.921406 7.997735 7.284621 8.371821 27 C 12.661051 11.245494 9.237862 8.547743 9.577174 28 C 12.941904 11.705975 9.524292 8.844130 9.743109 29 C 11.994251 10.918715 8.629205 7.946414 8.732646 30 C 10.654068 9.552173 7.290801 6.573342 7.396968 31 C 14.309962 13.108577 10.893323 10.235259 11.097047 32 H 1.081408 3.130936 4.455201 5.214620 4.711483 33 H 3.148472 1.080176 2.848682 3.354210 4.041168 34 H 4.213750 3.477025 3.752329 2.774789 2.171189 35 H 5.411897 6.286535 6.087036 5.450993 3.892249 36 H 5.901876 5.250620 2.937053 2.194578 2.701759 37 H 9.566295 7.823224 6.415423 5.676074 6.928024 38 H 11.353678 9.737307 8.018162 7.318257 8.493344 39 H 13.519908 12.018911 10.105234 9.430713 10.506047 40 H 12.397403 11.474047 9.103574 8.449031 9.110427 41 H 9.964488 9.028623 6.684564 5.970944 6.662091 42 H 3.761456 3.344287 1.088297 2.184280 2.840151 43 H 4.131852 2.785761 1.092731 2.157040 3.467232 16 17 18 19 20 16 C 0.000000 17 C 1.388216 0.000000 18 C 2.435236 1.396183 0.000000 19 C 2.786189 2.383162 1.380562 0.000000 20 C 2.395828 2.730825 2.384044 1.369444 0.000000 21 C 3.618161 4.776088 5.094781 4.360191 3.052558 22 C 4.639827 5.856707 6.296031 5.646229 4.386017 23 C 6.643169 7.909828 8.527167 8.008436 6.782528 24 C 6.753188 7.921144 8.319747 7.636767 6.439392 25 C 8.075468 9.173429 9.463755 8.710879 7.569795 26 C 9.200886 10.342309 10.725653 10.033214 8.877844 27 C 10.441272 11.532265 11.832891 11.090450 9.977685 28 C 10.692397 11.687948 11.826232 10.991951 9.952221 29 C 9.746204 10.672348 10.698600 9.802623 8.808443 30 C 8.408929 9.379849 9.467149 8.596995 7.548110 31 C 12.056393 13.013165 13.095709 12.236602 11.239491 32 H 4.640295 4.686614 4.858605 4.891799 4.800769 33 H 4.056876 5.136875 6.054762 6.015332 5.108584 34 H 1.083188 2.136787 3.404358 3.868166 3.393229 35 H 3.402958 2.142649 1.089208 2.176295 3.389426 36 H 3.991358 4.932436 4.948688 3.988822 2.740604 37 H 7.513830 8.793390 9.487846 9.031120 7.814484 38 H 9.226021 10.429903 10.944696 10.340903 9.151438 39 H 11.322513 12.440970 12.801391 12.096832 10.970809 40 H 10.166488 10.998460 10.890972 9.933842 9.025604 41 H 7.735754 8.631993 8.608057 7.675583 6.671387 42 H 4.038705 4.977962 5.061407 4.154223 2.933287 43 H 4.375133 5.592620 6.074522 5.439697 4.164610 21 22 23 24 25 21 C 0.000000 22 C 1.379918 0.000000 23 C 3.794349 2.431229 0.000000 24 C 3.530011 2.225911 1.403350 0.000000 25 C 4.806435 3.603132 2.544406 1.465301 0.000000 26 C 6.021458 4.726012 3.002886 2.502100 1.402812 27 C 7.222940 5.984704 4.386916 3.770917 2.422764 28 C 7.426594 6.336200 5.207266 4.263379 2.798221 29 C 6.484980 5.554329 4.963484 3.754568 2.422836 30 C 5.118804 4.171519 3.792936 2.478313 1.403470 31 C 8.802989 7.745659 6.605880 5.687952 4.222808 32 H 6.533339 7.739976 9.778717 9.931368 11.266034 33 H 4.651442 5.261583 6.571319 7.189621 8.628774 34 H 3.915796 4.710150 6.422181 6.753357 8.135192 35 H 6.147606 7.326731 9.532852 9.297971 10.398190 36 H 1.084993 2.084920 4.461936 3.870264 4.928448 37 H 4.841539 3.494994 1.081606 2.237008 2.928436 38 H 6.195031 4.833723 2.688893 2.737208 2.166145 39 H 8.155794 6.872130 5.038900 4.647204 3.406666 40 H 6.972164 6.200106 5.912007 4.624589 3.407449 41 H 4.493964 3.786317 4.072431 2.670233 2.149381 42 H 2.683538 3.808635 5.952742 5.779659 6.967575 43 H 2.784054 3.413004 5.047645 5.265634 6.579160 26 27 28 29 30 26 C 0.000000 27 C 1.384608 0.000000 28 C 2.411744 1.403426 0.000000 29 C 2.792119 2.430876 1.404126 0.000000 30 C 2.418512 2.791820 2.411495 1.383777 0.000000 31 C 3.713329 2.448866 1.424588 2.450587 3.713715 32 H 12.395133 13.643842 13.873535 12.879879 11.554113 33 H 9.463563 10.815945 11.393585 10.717322 9.352083 34 H 9.147120 10.439487 10.827698 9.993749 8.638458 35 H 11.664942 12.738767 12.683950 11.533011 10.342597 36 H 6.255142 7.331290 7.328515 6.237390 4.936331 37 H 2.860701 4.191237 5.247432 5.291528 4.309195 38 H 1.084989 2.130375 3.388617 3.877033 3.408505 39 H 2.147226 1.084326 2.158953 3.412577 3.876127 40 H 3.876689 3.412380 2.159274 1.084593 2.147341 41 H 3.397304 3.876119 3.398504 2.145757 1.084381 42 H 8.146987 9.300432 9.438383 8.445257 7.161402 43 H 7.555178 8.812526 9.207859 8.430981 7.109573 31 32 33 34 35 31 C 0.000000 32 H 15.227280 0.000000 33 H 12.806685 4.164078 0.000000 34 H 12.217024 4.935857 3.590431 0.000000 35 H 13.920390 5.386853 6.996841 4.274152 0.000000 36 H 8.643269 6.717310 5.447771 4.528012 5.948619 37 H 6.572598 10.620182 7.174518 7.187339 10.485670 38 H 4.577179 12.385864 9.174192 9.046941 11.908395 39 H 2.671416 14.523122 11.522662 11.253459 13.713004 40 H 2.673171 13.230940 11.359562 10.512947 11.671023 41 H 4.593327 10.816379 8.940603 8.078604 9.462141 42 H 10.758234 4.605748 3.834656 4.499989 6.085905 43 H 10.579571 5.162283 2.767945 4.407268 7.144285 36 37 38 39 40 36 H 0.000000 37 H 5.540640 0.000000 38 H 6.602032 2.178131 0.000000 39 H 8.330995 4.630276 2.454218 0.000000 40 H 6.566918 6.319307 4.961571 4.306661 0.000000 41 H 4.130826 4.799584 4.301588 4.960440 2.479853 42 H 2.718234 6.913047 8.297809 10.219520 8.807883 43 H 3.392866 5.855446 7.484781 9.616168 8.991207 41 42 43 41 H 0.000000 42 H 6.454627 0.000000 43 H 6.635905 1.781791 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): 0.3449733 0.0570265 0.0542987 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 2809.4647443295 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.002606 0.001477 -0.000809 Rot= 1.000000 -0.000026 -0.000000 0.000098 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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1906 40. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3214 1060. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788685 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000062016 0.000020565 0.000019128 2 9 0.000003035 -0.000012509 -0.000019769 3 9 -0.000029021 0.000008966 -0.000028222 4 8 -0.000004139 0.000022835 -0.000010172 5 1 0.000007850 0.000005814 0.000002348 6 7 -0.000021013 0.000033646 -0.000036589 7 7 -0.000030641 -0.000067205 -0.000039092 8 7 0.000025832 -0.000031152 0.000022663 9 7 0.000010001 0.000013876 -0.000002996 10 7 -0.000009654 0.000002614 0.000006023 11 6 0.000057070 0.000052840 -0.000063373 12 6 -0.000012959 0.000012025 0.000081823 13 6 -0.000021421 -0.000027736 0.000036406 14 6 -0.000012167 0.000000142 0.000018785 15 6 0.000018208 -0.000036536 0.000011445 16 6 0.000015462 0.000023399 0.000004427 17 6 -0.000011533 0.000028833 0.000006173 18 6 0.000005367 -0.000050364 0.000001833 19 6 0.000007001 0.000060754 -0.000000148 20 6 0.000026901 -0.000003376 0.000017315 21 6 0.000008322 -0.000024826 -0.000027790 22 6 0.000027763 -0.000027525 0.000024455 23 6 0.000050111 -0.000000292 -0.000044692 24 6 -0.000037169 0.000009966 0.000032214 25 6 -0.000012609 0.000020560 -0.000005073 26 6 0.000017029 -0.000004567 -0.000023926 27 6 -0.000012481 0.000023710 0.000019151 28 6 -0.000001176 -0.000013481 -0.000018280 29 6 -0.000004855 0.000013935 0.000022038 30 6 -0.000004696 -0.000043306 -0.000026470 31 6 0.000008577 0.000009688 0.000002756 32 1 0.000008579 0.000001392 -0.000018250 33 1 -0.000001056 -0.000004134 0.000019849 34 1 -0.000011335 -0.000013296 0.000007982 35 1 -0.000006437 -0.000000886 -0.000007521 36 1 0.000001893 0.000003712 0.000008794 37 1 -0.000007696 -0.000006179 0.000003786 38 1 0.000004414 -0.000005652 -0.000002003 39 1 -0.000003909 -0.000000170 0.000001291 40 1 -0.000003312 0.000003117 -0.000000949 41 1 -0.000001043 0.000011813 -0.000004851 42 1 0.000010919 -0.000008267 0.000003393 43 1 0.000008001 -0.000002743 0.000006090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081823 RMS 0.000023370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090679 RMS 0.000017977 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= -6.09D-07 DEPred=-5.95D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.86D-03 DXMaxT set to 3.86D-01 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00406 0.00577 0.00975 0.01105 0.01188 Eigenvalues --- 0.01359 0.01535 0.01566 0.01681 0.01764 Eigenvalues --- 0.01793 0.01801 0.01826 0.02000 0.02044 Eigenvalues --- 0.02049 0.02120 0.02124 0.02132 0.02146 Eigenvalues --- 0.02170 0.02172 0.02183 0.02201 0.02208 Eigenvalues --- 0.02213 0.02214 0.02267 0.02291 0.02305 Eigenvalues --- 0.02355 0.02445 0.02476 0.02482 0.03703 Eigenvalues --- 0.04176 0.05166 0.05485 0.06928 0.07120 Eigenvalues --- 0.07844 0.08568 0.09291 0.12506 0.13549 Eigenvalues --- 0.15771 0.15889 0.15986 0.15999 0.16000 Eigenvalues --- 0.16002 0.16002 0.16008 0.16016 0.16102 Eigenvalues --- 0.16313 0.17347 0.20850 0.22048 0.22405 Eigenvalues --- 0.22676 0.22979 0.23279 0.23586 0.23634 Eigenvalues --- 0.23700 0.24005 0.24826 0.24917 0.24938 Eigenvalues --- 0.25001 0.25066 0.25391 0.25587 0.26098 Eigenvalues --- 0.26351 0.26463 0.28254 0.32703 0.32889 Eigenvalues --- 0.34212 0.34364 0.34833 0.34862 0.35052 Eigenvalues --- 0.35112 0.35141 0.35168 0.35274 0.35430 Eigenvalues --- 0.35587 0.35675 0.36128 0.37062 0.37452 Eigenvalues --- 0.40196 0.40918 0.41444 0.41783 0.42286 Eigenvalues --- 0.43379 0.44094 0.44381 0.45096 0.45441 Eigenvalues --- 0.45935 0.46352 0.46671 0.46741 0.48232 Eigenvalues --- 0.48714 0.49217 0.50743 0.51133 0.51613 Eigenvalues --- 0.53140 0.53393 0.53808 0.54986 0.55974 Eigenvalues --- 0.58846 0.65960 1.22377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-7.56630303D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79080 -0.11576 -0.43099 -0.24762 -0.00892 RFO-DIIS coefs: 0.01494 -0.00245 Iteration 1 RMS(Cart)= 0.00259669 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37588 -0.00002 0.00024 -0.00031 -0.00007 3.37580 R2 3.19133 -0.00004 0.00004 -0.00025 -0.00021 3.19113 R3 2.55305 0.00002 -0.00020 0.00020 0.00001 2.55306 R4 2.59638 -0.00003 -0.00014 0.00024 0.00010 2.59648 R5 1.82750 -0.00001 -0.00023 0.00011 -0.00012 1.82738 R6 2.67640 -0.00003 0.00056 -0.00044 0.00013 2.67652 R7 2.57140 0.00000 0.00011 -0.00007 0.00004 2.57144 R8 2.49917 0.00009 -0.00025 0.00035 0.00010 2.49927 R9 2.57347 0.00005 -0.00007 0.00014 0.00007 2.57354 R10 2.50390 0.00000 -0.00006 0.00006 0.00000 2.50390 R11 2.55147 -0.00005 0.00013 -0.00020 -0.00007 2.55140 R12 2.72708 0.00004 -0.00018 0.00025 0.00007 2.72716 R13 2.54039 0.00000 -0.00010 0.00013 0.00004 2.54043 R14 2.53698 0.00001 0.00017 -0.00014 0.00002 2.53701 R15 2.20886 0.00001 0.00004 -0.00001 0.00003 2.20889 R16 2.04357 0.00002 -0.00022 0.00021 -0.00002 2.04355 R17 2.04124 0.00001 -0.00020 0.00015 -0.00005 2.04119 R18 2.93093 0.00001 -0.00023 0.00024 0.00001 2.93094 R19 2.05658 -0.00000 -0.00016 0.00009 -0.00007 2.05651 R20 2.06496 0.00001 -0.00021 0.00015 -0.00006 2.06490 R21 2.94874 0.00001 -0.00014 -0.00011 -0.00025 2.94849 R22 2.79132 -0.00002 0.00007 -0.00008 -0.00001 2.79131 R23 2.63836 -0.00001 -0.00012 0.00007 -0.00004 2.63832 R24 2.63504 0.00004 0.00027 -0.00012 0.00015 2.63519 R25 2.62335 -0.00000 0.00004 -0.00003 0.00002 2.62337 R26 2.04693 0.00001 -0.00014 0.00013 -0.00001 2.04692 R27 2.63840 -0.00003 0.00028 -0.00030 -0.00001 2.63839 R28 2.60888 0.00003 -0.00016 0.00029 0.00013 2.60901 R29 2.05830 0.00001 -0.00016 0.00014 -0.00002 2.05828 R30 2.58787 0.00003 -0.00031 0.00029 -0.00003 2.58785 R31 2.60767 0.00001 0.00004 -0.00007 -0.00003 2.60764 R32 2.05034 0.00000 -0.00014 0.00011 -0.00003 2.05031 R33 2.65195 0.00001 -0.00019 0.00022 0.00002 2.65197 R34 2.04394 0.00001 -0.00018 0.00013 -0.00004 2.04390 R35 2.76902 -0.00002 0.00011 -0.00015 -0.00003 2.76898 R36 2.65093 -0.00001 0.00006 -0.00006 0.00000 2.65093 R37 2.65217 -0.00002 0.00009 -0.00013 -0.00004 2.65213 R38 2.61653 0.00002 -0.00004 0.00010 0.00007 2.61660 R39 2.05033 0.00001 -0.00020 0.00015 -0.00005 2.05028 R40 2.65209 -0.00001 0.00007 -0.00008 -0.00001 2.65208 R41 2.04908 0.00000 -0.00017 0.00011 -0.00006 2.04902 R42 2.65341 -0.00000 0.00008 -0.00004 0.00003 2.65345 R43 2.69208 0.00001 -0.00016 0.00013 -0.00003 2.69205 R44 2.61496 0.00002 -0.00009 0.00012 0.00003 2.61499 R45 2.04958 0.00000 -0.00016 0.00009 -0.00006 2.04952 R46 2.04918 0.00001 -0.00016 0.00014 -0.00002 2.04916 A1 1.54884 0.00000 -0.00001 0.00003 0.00002 1.54886 A2 1.89655 -0.00001 0.00016 -0.00015 0.00001 1.89656 A3 1.78263 0.00004 -0.00043 0.00049 0.00006 1.78269 A4 1.77495 0.00007 -0.00056 0.00074 0.00017 1.77513 A5 1.91588 -0.00003 0.00026 -0.00037 -0.00011 1.91577 A6 2.10588 0.00004 -0.00031 0.00044 0.00013 2.10601 A7 2.25375 -0.00001 0.00002 -0.00005 -0.00002 2.25373 A8 1.95268 -0.00001 0.00002 -0.00006 -0.00004 1.95264 A9 2.02168 -0.00007 0.00062 -0.00079 -0.00017 2.02151 A10 2.14701 0.00003 -0.00027 0.00033 0.00006 2.14707 A11 2.11445 0.00004 -0.00035 0.00046 0.00011 2.11456 A12 1.92951 -0.00001 0.00010 -0.00006 0.00004 1.92955 A13 2.21868 0.00002 0.00003 0.00012 0.00015 2.21883 A14 2.13499 -0.00001 -0.00013 -0.00006 -0.00019 2.13480 A15 1.94343 0.00002 -0.00032 0.00033 0.00001 1.94344 A16 1.88180 -0.00001 0.00009 -0.00018 -0.00009 1.88172 A17 1.91142 -0.00000 0.00024 -0.00010 0.00014 1.91155 A18 1.92824 0.00000 0.00019 -0.00007 0.00011 1.92835 A19 1.88674 -0.00000 -0.00007 0.00004 -0.00003 1.88671 A20 1.91220 -0.00000 -0.00013 -0.00002 -0.00014 1.91206 A21 1.81915 -0.00000 -0.00025 0.00017 -0.00008 1.81907 A22 1.94345 -0.00002 0.00022 -0.00032 -0.00010 1.94335 A23 1.95908 0.00000 -0.00022 -0.00012 -0.00034 1.95874 A24 1.89899 0.00002 0.00019 0.00018 0.00037 1.89937 A25 1.93068 -0.00001 0.00021 -0.00012 0.00009 1.93077 A26 1.91027 0.00001 -0.00014 0.00021 0.00007 1.91034 A27 2.08989 -0.00006 0.00036 -0.00029 0.00007 2.08995 A28 2.12214 0.00008 -0.00029 0.00046 0.00016 2.12230 A29 2.06485 -0.00002 -0.00010 -0.00010 -0.00020 2.06465 A30 2.07719 0.00002 0.00021 -0.00009 0.00012 2.07730 A31 2.12490 -0.00001 -0.00011 0.00008 -0.00003 2.12487 A32 2.07976 -0.00001 -0.00009 0.00002 -0.00007 2.07969 A33 2.06646 -0.00000 -0.00003 0.00000 -0.00003 2.06644 A34 2.08689 0.00000 0.00020 -0.00011 0.00009 2.08698 A35 2.12922 -0.00000 -0.00019 0.00012 -0.00006 2.12915 A36 2.06371 0.00001 -0.00017 0.00030 0.00013 2.06384 A37 2.06971 -0.00001 -0.00003 -0.00017 -0.00020 2.06951 A38 2.14912 -0.00000 0.00020 -0.00014 0.00006 2.14918 A39 2.09798 -0.00002 0.00037 -0.00063 -0.00026 2.09773 A40 2.05389 0.00004 -0.00000 -0.00009 -0.00009 2.05380 A41 2.09611 -0.00004 0.00016 -0.00031 -0.00015 2.09596 A42 2.13152 0.00000 -0.00018 0.00043 0.00026 2.13178 A43 2.23308 -0.00001 0.00020 -0.00026 -0.00007 2.23301 A44 2.04272 0.00001 -0.00010 0.00011 0.00001 2.04273 A45 2.00713 -0.00000 -0.00010 0.00015 0.00005 2.00719 A46 1.96755 0.00001 -0.00007 0.00008 0.00000 1.96755 A47 2.18614 -0.00001 0.00008 -0.00015 -0.00006 2.18607 A48 2.12803 0.00001 -0.00001 0.00009 0.00008 2.12810 A49 1.95279 0.00001 0.00003 0.00003 0.00005 1.95284 A50 2.09803 -0.00000 0.00008 -0.00003 0.00005 2.09808 A51 2.23233 -0.00000 -0.00011 -0.00000 -0.00011 2.23222 A52 2.00274 -0.00001 0.00003 -0.00007 -0.00004 2.00270 A53 2.09919 0.00001 0.00012 0.00002 0.00014 2.09933 A54 2.18124 -0.00000 -0.00015 0.00005 -0.00010 2.18114 A55 2.11986 -0.00001 -0.00011 0.00003 -0.00008 2.11977 A56 2.08563 0.00000 0.00007 -0.00005 0.00002 2.08564 A57 2.07770 0.00001 0.00004 0.00003 0.00007 2.07776 A58 2.10705 -0.00001 -0.00001 -0.00003 -0.00004 2.10701 A59 2.10393 0.00000 0.00001 -0.00001 0.00000 2.10393 A60 2.07220 0.00001 -0.00000 0.00004 0.00004 2.07223 A61 2.09041 -0.00000 -0.00008 0.00005 -0.00003 2.09038 A62 2.10068 -0.00000 -0.00002 0.00001 -0.00000 2.10068 A63 2.09210 0.00000 0.00009 -0.00006 0.00003 2.09213 A64 2.09363 0.00000 0.00011 -0.00005 0.00006 2.09369 A65 2.09399 -0.00000 -0.00009 0.00004 -0.00005 2.09393 A66 2.09557 -0.00000 -0.00002 0.00001 -0.00001 2.09556 A67 2.09021 -0.00000 -0.00007 0.00003 -0.00005 2.09016 A68 2.09123 0.00000 0.00009 -0.00006 0.00004 2.09127 A69 2.10174 0.00000 -0.00002 0.00003 0.00001 2.10175 A70 2.10737 -0.00000 0.00000 -0.00001 -0.00001 2.10736 A71 2.07641 0.00001 0.00001 0.00003 0.00004 2.07645 A72 2.09941 -0.00001 -0.00001 -0.00002 -0.00003 2.09938 A73 3.14178 -0.00001 -0.00011 -0.00000 -0.00011 3.14167 A74 3.14189 -0.00001 0.00009 -0.00043 -0.00034 3.14154 D1 -0.01411 -0.00003 -0.00009 -0.00054 -0.00063 -0.01473 D2 3.06984 -0.00001 -0.00001 -0.00025 -0.00026 3.06958 D3 0.00488 0.00003 -0.00014 0.00073 0.00059 0.00547 D4 3.13828 0.00000 -0.00030 -0.00003 -0.00033 3.13795 D5 -2.98295 -0.00001 0.00173 -0.00067 0.00107 -2.98189 D6 -0.93846 0.00000 0.00192 -0.00051 0.00142 -0.93704 D7 1.21015 0.00000 0.00175 -0.00056 0.00118 1.21133 D8 0.00343 -0.00002 0.00008 -0.00043 -0.00035 0.00308 D9 3.13431 -0.00000 0.00022 -0.00017 0.00005 3.13436 D10 -0.01174 0.00001 -0.00002 0.00016 0.00014 -0.01160 D11 3.13375 0.00001 0.00013 0.00008 0.00021 3.13395 D12 -0.01300 -0.00001 0.00008 -0.00037 -0.00028 -0.01328 D13 -3.03340 -0.00001 0.00028 -0.00052 -0.00024 -3.03365 D14 0.00593 0.00002 -0.00010 0.00050 0.00040 0.00633 D15 -3.12517 0.00000 -0.00024 0.00025 0.00001 -3.12516 D16 0.01646 0.00000 -0.00004 0.00013 0.00009 0.01655 D17 -3.12880 0.00000 -0.00017 0.00020 0.00003 -3.12877 D18 3.02359 0.00000 -0.00028 0.00034 0.00006 3.02364 D19 -0.12168 0.00000 -0.00041 0.00041 -0.00000 -0.12168 D20 1.72718 -0.00000 -0.00012 0.00011 -0.00002 1.72716 D21 -0.39075 -0.00001 -0.00022 0.00011 -0.00011 -0.39086 D22 -2.47026 0.00000 -0.00025 0.00029 0.00004 -2.47022 D23 -1.26723 0.00000 0.00010 -0.00007 0.00004 -1.26719 D24 2.89803 -0.00000 0.00001 -0.00006 -0.00005 2.89797 D25 0.81852 0.00001 -0.00003 0.00012 0.00009 0.81861 D26 0.01962 0.00002 0.00030 0.00018 0.00048 0.02010 D27 -3.06652 0.00001 0.00022 -0.00009 0.00013 -3.06638 D28 -0.01620 0.00000 -0.00042 0.00040 -0.00002 -0.01622 D29 3.13101 -0.00000 -0.00018 0.00018 -0.00000 3.13101 D30 1.18748 -0.00000 0.00044 0.00006 0.00050 1.18798 D31 -0.88755 0.00002 0.00023 0.00025 0.00048 -0.88708 D32 -2.98654 -0.00001 0.00014 -0.00005 0.00010 -2.98644 D33 -3.00508 -0.00000 0.00047 -0.00000 0.00047 -3.00461 D34 1.20307 0.00002 0.00026 0.00019 0.00045 1.20352 D35 -0.89591 -0.00001 0.00017 -0.00011 0.00007 -0.89584 D36 -0.91287 -0.00001 0.00039 -0.00004 0.00035 -0.91252 D37 -2.98791 0.00001 0.00017 0.00015 0.00032 -2.98758 D38 1.19630 -0.00001 0.00009 -0.00015 -0.00006 1.19624 D39 -0.08365 0.00000 0.00018 -0.00009 0.00008 -0.08356 D40 -3.10272 -0.00000 0.00055 -0.00069 -0.00015 -3.10287 D41 1.91171 -0.00000 0.00011 0.00004 0.00016 1.91186 D42 -1.10736 -0.00001 0.00048 -0.00055 -0.00007 -1.10744 D43 -2.25992 0.00001 0.00041 0.00014 0.00054 -2.25938 D44 1.00419 0.00000 0.00078 -0.00046 0.00031 1.00450 D45 0.20875 -0.00000 0.00002 -0.00033 -0.00031 0.20844 D46 -2.95839 -0.00000 -0.00009 -0.00044 -0.00053 -2.95892 D47 -1.81505 0.00001 0.00033 -0.00039 -0.00007 -1.81512 D48 1.30099 0.00001 0.00022 -0.00050 -0.00028 1.30071 D49 2.37591 -0.00002 0.00004 -0.00067 -0.00063 2.37527 D50 -0.79124 -0.00002 -0.00007 -0.00078 -0.00085 -0.79209 D51 -3.04067 -0.00001 -0.00024 -0.00008 -0.00033 -3.04099 D52 0.04481 -0.00000 0.00009 -0.00002 0.00007 0.04488 D53 -0.01760 0.00000 -0.00061 0.00054 -0.00008 -0.01768 D54 3.06788 0.00001 -0.00029 0.00060 0.00031 3.06820 D55 -0.01088 -0.00001 0.00085 -0.00059 0.00026 -0.01062 D56 3.06871 0.00000 0.00041 0.00010 0.00052 3.06923 D57 -3.03165 -0.00001 0.00118 -0.00117 0.00001 -3.03164 D58 0.04794 -0.00000 0.00075 -0.00047 0.00027 0.04821 D59 -3.13973 -0.00001 0.00054 -0.00057 -0.00003 -3.13976 D60 -0.03596 -0.00000 -0.00007 -0.00009 -0.00016 -0.03611 D61 0.05650 -0.00001 0.00022 -0.00063 -0.00041 0.05608 D62 -3.12291 -0.00001 -0.00039 -0.00015 -0.00054 -3.12345 D63 -3.12007 0.00000 0.00002 0.00007 0.00009 -3.11998 D64 0.05896 0.00001 0.00012 0.00018 0.00030 0.05926 D65 0.05977 -0.00000 0.00064 -0.00042 0.00022 0.05998 D66 -3.04438 0.00000 0.00074 -0.00031 0.00043 -3.04396 D67 -0.02935 0.00000 -0.00052 0.00049 -0.00003 -0.02938 D68 3.07298 0.00000 -0.00063 0.00037 -0.00026 3.07273 D69 3.05400 0.00001 -0.00063 0.00067 0.00005 3.05405 D70 -0.02412 -0.00000 -0.00017 -0.00005 -0.00022 -0.02435 D71 0.03433 -0.00001 -0.00036 -0.00033 -0.00070 0.03364 D72 3.11328 -0.00000 -0.00028 -0.00002 -0.00031 3.11297 D73 -3.08215 -0.00001 -0.00026 -0.00023 -0.00048 -3.08263 D74 -0.00320 0.00000 -0.00018 0.00008 -0.00009 -0.00329 D75 0.00523 -0.00002 0.00035 -0.00082 -0.00047 0.00476 D76 3.14091 -0.00002 0.00010 -0.00059 -0.00049 3.14042 D77 -3.12739 0.00000 0.00053 0.00001 0.00054 -3.12685 D78 0.00829 0.00001 0.00028 0.00024 0.00052 0.00880 D79 -3.09371 0.00003 0.00375 0.00098 0.00473 -3.08898 D80 0.04505 0.00002 0.00360 0.00098 0.00458 0.04963 D81 0.05411 0.00002 0.00401 0.00073 0.00475 0.05886 D82 -3.09031 0.00002 0.00387 0.00073 0.00460 -3.08572 D83 3.14031 -0.00000 -0.00005 -0.00001 -0.00006 3.14025 D84 0.00378 0.00000 0.00025 0.00004 0.00029 0.00407 D85 0.00154 0.00000 0.00009 -0.00001 0.00008 0.00162 D86 -3.13499 0.00000 0.00040 0.00004 0.00044 -3.13456 D87 -3.14046 0.00000 0.00004 0.00000 0.00005 -3.14041 D88 0.00147 0.00000 0.00008 0.00003 0.00011 0.00158 D89 -0.00163 -0.00000 -0.00010 -0.00000 -0.00010 -0.00173 D90 3.14030 -0.00000 -0.00006 0.00002 -0.00004 3.14027 D91 -0.00057 -0.00000 -0.00004 -0.00000 -0.00004 -0.00061 D92 -3.14034 0.00000 0.00005 0.00003 0.00008 -3.14026 D93 3.13605 -0.00000 -0.00034 -0.00005 -0.00039 3.13567 D94 -0.00371 -0.00000 -0.00025 -0.00002 -0.00027 -0.00398 D95 -0.00033 0.00000 -0.00001 0.00002 0.00001 -0.00033 D96 -3.14065 0.00000 0.00005 0.00003 0.00009 -3.14056 D97 3.13944 -0.00000 -0.00010 -0.00001 -0.00011 3.13934 D98 -0.00087 0.00000 -0.00003 0.00000 -0.00003 -0.00090 D99 0.00025 -0.00000 0.00000 -0.00003 -0.00002 0.00022 D100 -3.14123 -0.00000 -0.00003 -0.00005 -0.00007 -3.14131 D101 3.14056 -0.00000 -0.00006 -0.00004 -0.00010 3.14046 D102 -0.00092 -0.00000 -0.00009 -0.00006 -0.00015 -0.00107 D103 0.00074 0.00000 0.00005 0.00002 0.00007 0.00081 D104 -3.14119 0.00000 0.00002 -0.00001 0.00001 -3.14118 D105 -3.14096 0.00000 0.00008 0.00004 0.00012 -3.14084 D106 0.00029 0.00000 0.00004 0.00001 0.00006 0.00035 Item Value Threshold Converged? Maximum Force 0.000091 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.015502 0.000006 NO RMS Displacement 0.002597 0.000004 NO Predicted change in Energy=-3.776237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176301 5.357934 7.774976 2 9 0 0.038677 7.365880 1.070459 3 9 0 2.827425 10.167580 4.824117 4 8 0 2.569750 5.935748 5.052673 5 1 0 1.620443 5.751638 5.047488 6 7 0 4.947841 6.168922 1.653124 7 7 0 4.799613 8.215643 2.636514 8 7 0 4.641541 7.223391 3.555811 9 7 0 1.772196 7.738770 8.786319 10 7 0 0.083990 9.096452 16.079930 11 6 0 4.983307 7.522882 1.522071 12 6 0 4.721222 6.020610 2.947653 13 6 0 4.279164 7.532941 4.917993 14 6 0 2.759451 7.335471 5.156833 15 6 0 1.971983 8.099431 4.047458 16 6 0 1.290663 7.381736 3.062612 17 6 0 0.696564 8.072718 2.015349 18 6 0 0.723330 9.466565 1.939314 19 6 0 1.425382 10.160305 2.904710 20 6 0 2.044450 9.486509 3.923578 21 6 0 2.369406 7.855022 6.483387 22 6 0 2.086041 7.135860 7.626471 23 6 0 1.807040 5.513428 9.415427 24 6 0 1.626129 6.854798 9.786136 25 6 0 1.295722 7.315453 11.137315 26 6 0 1.198764 6.419936 12.212737 27 6 0 0.887113 6.872031 13.483848 28 6 0 0.665995 8.240660 13.701916 29 6 0 0.761701 9.145558 12.632514 30 6 0 1.073918 8.682172 11.366544 31 6 0 0.346331 8.710697 15.008164 32 1 0 5.158965 8.019059 0.577412 33 1 0 4.611804 5.091878 3.488216 34 1 0 1.256991 6.299087 3.066936 35 1 0 0.161741 9.955823 1.144588 36 1 0 2.315797 8.932947 6.594670 37 1 0 1.727466 4.634740 10.041043 38 1 0 1.371832 5.359198 12.064335 39 1 0 0.814899 6.174808 14.311106 40 1 0 0.590638 10.202784 12.803635 41 1 0 1.150404 9.373477 10.534617 42 1 0 4.564245 8.565121 5.111999 43 1 0 4.818767 6.870334 5.599002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317911 0.000000 3 F 5.680160 5.451292 0.000000 4 O 2.810623 4.930480 4.245825 0.000000 5 H 2.811258 4.574333 4.583366 0.967009 0.000000 6 N 6.768768 5.086462 5.526357 4.155313 4.771521 7 N 6.438328 5.083418 3.533438 4.001005 4.689482 8 N 5.230554 5.232937 3.683458 2.861982 3.676709 9 N 2.618108 7.916983 4.765677 4.222214 4.236812 10 N 9.344867 15.108976 11.634736 11.737523 11.630273 11 C 7.187845 4.967693 4.748238 4.561733 5.184084 12 C 5.497164 5.221095 4.930004 3.011170 3.754528 13 C 4.161135 5.728276 3.009597 2.343344 3.202906 14 C 3.332476 4.909377 2.852395 1.416355 1.953925 15 C 4.631624 3.624678 2.369012 2.459534 2.575999 16 C 5.204470 2.352954 3.636682 2.772596 2.589538 17 C 6.537047 1.351019 4.100998 4.159424 3.928719 18 C 7.283332 2.374139 3.638780 5.056574 4.926078 19 C 6.880853 3.618873 2.376952 4.875470 4.905700 20 C 5.647635 4.081725 1.374000 3.762805 3.923292 21 C 2.817967 5.913657 2.882860 2.402226 2.654614 22 C 1.786398 6.872110 4.194540 2.880743 2.963782 23 C 1.688671 8.729099 6.616830 4.449011 4.378407 24 C 2.566721 8.873794 6.085990 4.913323 4.865365 25 C 3.989063 10.145161 7.094873 6.367857 6.295788 26 C 4.666599 11.242374 8.443286 7.306200 7.208691 27 C 6.045305 12.452146 9.466594 8.648271 8.541968 28 C 6.761637 12.677242 9.338100 9.151300 9.055678 29 C 6.320036 11.720543 8.141426 8.427687 8.353966 30 C 5.016489 10.431381 6.934304 7.045944 6.986930 31 C 8.179781 14.005813 10.582682 10.571459 10.468737 32 H 8.233031 5.185276 5.299690 5.574242 6.135463 33 H 4.937487 5.650674 5.543590 2.707329 3.437274 34 H 4.888409 2.570652 4.529811 2.408008 2.086717 35 H 8.316315 2.593925 4.548587 6.101856 5.919090 36 H 3.767399 6.177206 2.218319 3.380155 3.605276 37 H 2.420645 9.527986 7.683655 5.223591 5.118057 38 H 4.364146 11.254749 8.812494 7.136583 7.032209 39 H 6.726194 13.316752 10.487871 9.426305 9.308200 40 H 7.160607 12.083877 8.287169 9.066525 9.001722 41 H 4.979223 9.738412 6.004400 6.624517 6.591452 42 H 4.804141 6.184900 2.380608 3.300778 4.072569 43 H 3.742304 6.603220 3.929086 2.495997 3.432917 6 7 8 9 10 6 N 0.000000 7 N 2.275543 0.000000 8 N 2.196802 1.361859 0.000000 9 N 7.964397 6.871155 5.988069 0.000000 10 N 15.503555 14.273695 13.458573 7.608555 0.000000 11 C 1.360750 1.325008 2.083890 7.945260 15.440554 12 C 1.322558 2.218361 1.350143 6.763050 14.262588 13 C 3.600979 2.437641 1.443149 4.614239 12.026342 14 C 4.292535 3.359906 2.473478 3.782922 11.383023 15 C 4.279653 3.162240 2.852315 4.756763 12.220432 16 C 4.102746 3.631761 3.390678 5.755012 13.185100 17 C 4.672152 4.152263 4.319401 6.864003 14.115088 18 C 5.366827 4.320529 4.795546 7.139109 14.159900 19 C 5.468576 3.903726 4.403757 6.370042 13.285990 20 C 4.958933 3.295839 3.464367 5.174453 12.319596 21 C 5.729110 4.564470 3.759290 2.381947 9.942732 22 C 6.693709 5.781789 4.807132 1.344339 8.905790 23 C 8.399265 7.887403 6.730042 2.312820 7.760320 24 C 8.811929 7.939773 6.931488 1.342526 6.856752 25 C 10.227531 9.238572 8.287472 2.435859 5.391632 26 C 11.208212 10.387239 9.350970 3.715977 4.833388 27 C 12.527965 11.609376 10.620033 4.858126 3.511794 28 C 12.953752 11.812304 10.944553 5.063463 2.593466 29 C 12.121516 10.820790 10.056561 4.218219 3.513742 30 C 10.755196 9.503256 8.709967 2.834636 4.834004 31 C 14.352408 13.158060 12.321417 6.456709 1.168893 32 H 2.150519 2.099447 3.125967 8.884532 16.347605 33 H 2.154184 3.243236 2.132791 6.568052 13.967426 34 H 3.954514 4.050756 3.542388 5.920259 13.361856 35 H 6.124212 5.173386 5.774841 8.118187 14.960248 36 H 6.243906 4.727670 4.191221 2.554386 9.745659 37 H 9.114918 8.779978 7.566451 3.348333 7.686094 38 H 11.037972 10.430378 9.303827 4.070386 5.634768 39 H 13.315621 12.503561 11.463816 5.821139 3.492703 40 H 12.632939 11.181885 10.526578 4.858628 3.494964 41 H 10.176965 8.777092 8.094112 2.472941 5.653714 42 H 4.225249 2.511087 2.056195 4.688179 11.859617 43 H 4.009812 3.253700 2.081031 4.493859 11.714246 11 12 13 14 15 11 C 0.000000 12 C 2.087533 0.000000 13 C 3.468170 2.522855 0.000000 14 C 4.265226 3.233864 1.550988 0.000000 15 C 3.972161 3.617925 2.530183 1.560273 0.000000 16 C 4.003600 3.692508 3.520857 2.558366 1.396139 17 C 4.349921 4.612831 4.642383 3.829877 2.399348 18 C 4.701000 5.373498 5.025473 4.363459 2.805790 19 C 4.639669 5.291643 4.370403 3.851167 2.419059 20 C 4.273166 4.486646 3.130372 2.580524 1.394483 21 C 5.617602 4.625745 2.490255 1.477097 2.480208 22 C 6.768134 5.484460 3.507609 2.567575 3.708209 23 C 8.742520 7.112087 5.515138 4.728906 5.960680 24 C 8.944929 7.552504 5.585454 4.790190 5.882274 25 C 10.300206 8.971133 6.901319 6.157035 7.165056 26 C 11.394280 9.920129 7.996308 7.284212 8.371998 27 C 12.660432 11.244408 9.236703 8.547492 9.577521 28 C 12.942295 11.705881 9.524345 8.844228 9.743413 29 C 11.995707 10.919690 8.630580 7.946901 8.732832 30 C 10.655559 9.553244 7.292335 6.573823 7.396968 31 C 14.310387 13.108477 10.893386 10.235386 11.097454 32 H 1.081400 3.131047 4.455446 5.214983 4.712168 33 H 3.148575 1.080150 2.848456 3.353983 4.040642 34 H 4.215414 3.477452 3.752644 2.774734 2.171146 35 H 5.413797 6.286956 6.087866 5.450913 3.892277 36 H 5.902131 5.250572 2.937017 2.194569 2.702082 37 H 9.566335 7.823004 6.415324 5.675778 6.927261 38 H 11.351812 9.734977 8.015482 7.317427 8.493491 39 H 13.518593 12.017121 10.103278 9.430225 10.506449 40 H 12.399641 11.475743 9.105857 8.449782 9.110589 41 H 9.967038 9.030752 6.687539 5.971856 6.661938 42 H 3.761577 3.344185 1.088258 2.184337 2.840764 43 H 4.132101 2.785892 1.092700 2.156999 3.467297 16 17 18 19 20 16 C 0.000000 17 C 1.388226 0.000000 18 C 2.435195 1.396175 0.000000 19 C 2.786311 2.383308 1.380631 0.000000 20 C 2.395731 2.730740 2.383917 1.369430 0.000000 21 C 3.617926 4.775893 5.094628 4.360326 3.052862 22 C 4.639169 5.856026 6.295468 5.646129 4.386194 23 C 6.641948 7.908494 8.526076 8.008031 6.782488 24 C 6.752479 7.920388 8.319194 7.636799 6.439758 25 C 8.074976 9.172933 9.463516 8.711245 7.570474 26 C 9.200994 10.342660 10.726193 10.033997 8.878582 27 C 10.441494 11.532754 11.833626 11.091467 9.978661 28 C 10.692181 11.687813 11.826450 10.992786 9.953299 29 C 9.745455 10.671430 10.698086 9.803079 8.809498 30 C 8.407936 9.378628 9.466301 8.597153 7.548949 31 C 12.056289 13.013183 13.096118 12.237619 11.240709 32 H 4.641784 4.688664 4.860545 4.892943 4.801087 33 H 4.056423 5.136522 6.054520 6.015208 5.108192 34 H 1.083182 2.136746 3.404297 3.868292 3.393168 35 H 3.402823 2.142509 1.089195 2.176380 3.389342 36 H 3.991564 4.932757 4.949044 3.989367 2.741312 37 H 7.512342 8.791713 9.486456 9.030525 7.814315 38 H 9.226498 10.430786 10.945642 10.341771 9.151997 39 H 11.323057 12.441933 12.802550 12.098047 10.971777 40 H 10.165425 10.997068 10.890046 9.934149 9.026740 41 H 7.734181 8.629940 8.606410 7.675298 6.672176 42 H 4.039397 4.979022 5.062722 4.155623 2.934394 43 H 4.375194 5.592929 6.075058 5.440421 4.165123 21 22 23 24 25 21 C 0.000000 22 C 1.379902 0.000000 23 C 3.794229 2.431150 0.000000 24 C 3.530022 2.225908 1.403363 0.000000 25 C 4.806556 3.603177 2.544335 1.465284 0.000000 26 C 6.021240 4.725849 3.002783 2.502027 1.402813 27 C 7.222874 5.984638 4.386812 3.770877 2.422767 28 C 7.426808 6.336256 5.207088 4.263308 2.798167 29 C 6.485519 5.554568 4.963341 3.754555 2.422825 30 C 5.119345 4.171765 3.792791 2.478290 1.403448 31 C 8.803229 7.745715 6.605673 5.687866 4.222739 32 H 6.533688 7.740293 9.778757 9.931617 11.266377 33 H 4.651276 5.261416 6.570863 7.189294 8.628407 34 H 3.915424 4.709233 6.420526 6.752239 8.134219 35 H 6.147352 7.325977 9.531457 9.297158 10.397696 36 H 1.084980 2.084928 4.461907 3.870375 4.928739 37 H 4.841407 3.494902 1.081583 2.236941 2.928214 38 H 6.194455 4.833349 2.688849 2.737093 2.166124 39 H 8.155537 6.871955 5.038793 4.647131 3.406642 40 H 6.972914 6.200425 5.911822 4.624559 3.407410 41 H 4.494901 3.786774 4.072313 2.670258 2.149378 42 H 2.683704 3.808787 5.952689 5.779731 6.967737 43 H 2.784082 3.413052 5.047454 5.265479 6.578973 26 27 28 29 30 26 C 0.000000 27 C 1.384644 0.000000 28 C 2.411748 1.403421 0.000000 29 C 2.792176 2.430930 1.404143 0.000000 30 C 2.418541 2.791860 2.411492 1.383794 0.000000 31 C 3.713306 2.448812 1.424572 2.450582 3.713704 32 H 12.394401 13.643330 13.874021 12.881398 11.555635 33 H 9.462022 10.814570 11.393152 10.717920 9.352802 34 H 9.146785 10.439211 10.826901 9.992397 8.636904 35 H 11.665413 12.739438 12.683948 11.532083 10.341308 36 H 6.255052 7.331391 7.328987 6.238268 4.937199 37 H 2.860543 4.191011 5.247034 5.291115 4.308803 38 H 1.084962 2.130407 3.388614 3.877062 3.408493 39 H 2.147228 1.084292 2.158942 3.412602 3.876133 40 H 3.876714 3.412404 2.159286 1.084561 2.147335 41 H 3.397326 3.876147 3.398485 2.145742 1.084368 42 H 8.145475 9.299232 9.438660 8.447153 7.163478 43 H 7.553064 8.810715 9.207633 8.432480 7.111342 31 32 33 34 35 31 C 0.000000 32 H 15.227817 0.000000 33 H 12.806223 4.164198 0.000000 34 H 12.216305 4.937756 3.590209 0.000000 35 H 13.920603 5.389340 6.996686 4.273958 0.000000 36 H 8.643789 6.717602 5.447524 4.528046 5.948919 37 H 6.572158 10.620222 7.174116 7.185372 10.483909 38 H 4.577153 12.384128 9.171625 9.047087 11.909416 39 H 2.671363 14.521932 11.520598 11.253544 13.714222 40 H 2.673193 13.233245 11.360817 10.511241 11.669547 41 H 4.593303 10.818916 8.942324 8.076478 9.459875 42 H 10.758535 4.605904 3.834365 4.500570 6.087401 43 H 10.579317 5.162525 2.767880 4.407259 7.144924 36 37 38 39 40 36 H 0.000000 37 H 5.540597 0.000000 38 H 6.601515 2.178308 0.000000 39 H 8.330871 4.630121 2.454256 0.000000 40 H 6.568098 6.318813 4.961568 4.306663 0.000000 41 H 4.132238 4.799192 4.301570 4.960434 2.479824 42 H 2.718295 6.913081 8.294843 10.217375 8.810945 43 H 3.392725 5.855404 7.481004 9.613296 8.993833 41 42 43 41 H 0.000000 42 H 6.458525 0.000000 43 H 6.639496 1.781644 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): 0.3449550 0.0570257 0.0542985 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 2809.4424036898 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.004456 0.002198 -0.001081 Rot= 1.000000 -0.000032 0.000007 0.000157 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2602 2501. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3013 2934. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788721 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004960 0.000002676 0.000001841 2 9 0.000000455 -0.000002309 -0.000015057 3 9 -0.000032151 -0.000029582 -0.000026767 4 8 0.000070626 0.000036027 -0.000047195 5 1 -0.000053370 -0.000002625 0.000005814 6 7 0.000009313 0.000006723 0.000000399 7 7 0.000008981 0.000005218 0.000006317 8 7 0.000014545 -0.000008521 -0.000037581 9 7 0.000009249 0.000011384 0.000015530 10 7 0.000009892 -0.000002218 -0.000020523 11 6 -0.000020931 -0.000012884 0.000027031 12 6 -0.000001111 0.000012720 0.000022819 13 6 -0.000047485 0.000003842 -0.000007939 14 6 -0.000018916 -0.000078921 0.000045754 15 6 0.000009516 0.000062078 -0.000033017 16 6 -0.000003796 -0.000008980 -0.000002879 17 6 0.000005962 0.000034871 0.000034734 18 6 0.000007320 -0.000042085 0.000007728 19 6 -0.000023485 0.000005463 -0.000047853 20 6 0.000066079 -0.000009213 0.000089124 21 6 0.000027350 0.000008316 -0.000022649 22 6 -0.000020577 -0.000023423 0.000020139 23 6 -0.000010648 0.000008649 -0.000013870 24 6 0.000003734 0.000012619 0.000009259 25 6 -0.000001481 0.000009657 -0.000012489 26 6 -0.000001980 0.000031509 0.000004914 27 6 -0.000000883 0.000028311 -0.000033637 28 6 0.000009758 0.000003117 -0.000024842 29 6 0.000003616 -0.000031161 0.000009746 30 6 -0.000010311 -0.000026553 -0.000000502 31 6 -0.000027046 0.000014681 0.000041855 32 1 0.000008176 0.000005463 -0.000016545 33 1 -0.000004983 -0.000033293 0.000009964 34 1 -0.000001486 -0.000020548 -0.000009203 35 1 -0.000001537 0.000017865 -0.000016571 36 1 0.000001770 0.000023774 0.000008720 37 1 -0.000006245 -0.000016200 0.000016317 38 1 0.000004848 -0.000029721 -0.000008588 39 1 -0.000004508 -0.000013064 0.000019381 40 1 -0.000005689 0.000024856 0.000005200 41 1 0.000001253 0.000016308 -0.000014656 42 1 0.000001659 0.000030125 0.000008172 43 1 0.000019558 -0.000024949 0.000001606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089124 RMS 0.000024193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052461 RMS 0.000013449 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -3.66D-07 DEPred=-3.78D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.01D-02 DXMaxT set to 3.86D-01 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00253 0.00578 0.00970 0.01106 0.01188 Eigenvalues --- 0.01357 0.01529 0.01565 0.01681 0.01773 Eigenvalues --- 0.01800 0.01807 0.01827 0.02003 0.02044 Eigenvalues --- 0.02049 0.02121 0.02126 0.02132 0.02157 Eigenvalues --- 0.02170 0.02172 0.02184 0.02203 0.02208 Eigenvalues --- 0.02213 0.02237 0.02281 0.02301 0.02313 Eigenvalues --- 0.02365 0.02446 0.02478 0.02482 0.03670 Eigenvalues --- 0.04446 0.05223 0.05500 0.07027 0.07233 Eigenvalues --- 0.08191 0.08575 0.09293 0.12573 0.13707 Eigenvalues --- 0.15800 0.15913 0.15995 0.15999 0.16001 Eigenvalues --- 0.16002 0.16003 0.16008 0.16088 0.16120 Eigenvalues --- 0.16327 0.17469 0.20675 0.22039 0.22264 Eigenvalues --- 0.22684 0.22991 0.23432 0.23615 0.23667 Eigenvalues --- 0.23980 0.24010 0.24793 0.24919 0.24967 Eigenvalues --- 0.25001 0.25170 0.25478 0.25961 0.26096 Eigenvalues --- 0.26408 0.26580 0.28254 0.32730 0.34184 Eigenvalues --- 0.34309 0.34457 0.34836 0.34991 0.35052 Eigenvalues --- 0.35141 0.35168 0.35253 0.35404 0.35464 Eigenvalues --- 0.35602 0.36128 0.36173 0.37280 0.38162 Eigenvalues --- 0.40133 0.41285 0.41445 0.42104 0.42288 Eigenvalues --- 0.43394 0.44117 0.44840 0.45145 0.45717 Eigenvalues --- 0.46008 0.46548 0.46701 0.46959 0.48531 Eigenvalues --- 0.48708 0.49311 0.50918 0.51263 0.52634 Eigenvalues --- 0.53202 0.53802 0.54746 0.55992 0.57282 Eigenvalues --- 0.58743 0.65628 1.22653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.52157897D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27152 0.02527 -0.18755 -0.05715 -0.03198 RFO-DIIS coefs: -0.01249 -0.00709 -0.00053 Iteration 1 RMS(Cart)= 0.00158576 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000172 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 3.37580 -0.00000 0.00003 -0.00003 0.00000 3.37580 R2 3.19113 0.00001 -0.00004 -0.00001 -0.00005 3.19108 R3 2.55306 0.00001 -0.00005 0.00005 0.00000 2.55306 R4 2.59648 -0.00005 0.00003 -0.00007 -0.00003 2.59645 R5 1.82738 0.00005 -0.00007 0.00009 0.00002 1.82741 R6 2.67652 -0.00003 0.00017 -0.00013 0.00003 2.67656 R7 2.57144 0.00000 0.00003 -0.00001 0.00002 2.57146 R8 2.49927 0.00000 -0.00001 0.00003 0.00002 2.49929 R9 2.57354 -0.00001 0.00002 -0.00001 0.00001 2.57355 R10 2.50390 -0.00001 -0.00001 -0.00001 -0.00001 2.50389 R11 2.55140 -0.00001 0.00000 -0.00003 -0.00002 2.55138 R12 2.72716 -0.00000 -0.00001 0.00002 0.00000 2.72716 R13 2.54043 0.00000 -0.00000 0.00001 0.00001 2.54044 R14 2.53701 -0.00002 0.00003 -0.00004 -0.00002 2.53699 R15 2.20889 -0.00002 0.00001 -0.00002 -0.00000 2.20888 R16 2.04355 0.00002 -0.00004 0.00006 0.00002 2.04357 R17 2.04119 0.00003 -0.00005 0.00008 0.00004 2.04122 R18 2.93094 -0.00002 -0.00002 -0.00005 -0.00008 2.93087 R19 2.05651 0.00003 -0.00005 0.00009 0.00004 2.05655 R20 2.06490 0.00002 -0.00005 0.00007 0.00002 2.06492 R21 2.94849 0.00001 -0.00016 0.00008 -0.00007 2.94842 R22 2.79131 0.00001 0.00002 0.00002 0.00004 2.79135 R23 2.63832 0.00002 -0.00003 0.00004 0.00001 2.63833 R24 2.63519 -0.00003 0.00009 -0.00007 0.00002 2.63521 R25 2.62337 -0.00000 0.00002 -0.00001 0.00000 2.62337 R26 2.04692 0.00002 -0.00002 0.00005 0.00003 2.04695 R27 2.63839 -0.00003 0.00005 -0.00008 -0.00003 2.63836 R28 2.60901 -0.00001 0.00001 0.00001 0.00002 2.60903 R29 2.05828 0.00002 -0.00003 0.00006 0.00003 2.05831 R30 2.58785 0.00005 -0.00008 0.00011 0.00003 2.58788 R31 2.60764 0.00002 -0.00002 0.00004 0.00002 2.60766 R32 2.05031 0.00002 -0.00003 0.00006 0.00003 2.05034 R33 2.65197 0.00001 -0.00003 0.00004 0.00001 2.65198 R34 2.04390 0.00002 -0.00004 0.00006 0.00002 2.04392 R35 2.76898 -0.00002 0.00001 -0.00007 -0.00005 2.76893 R36 2.65093 -0.00001 0.00001 -0.00002 -0.00002 2.65091 R37 2.65213 -0.00001 0.00000 -0.00002 -0.00002 2.65211 R38 2.61660 -0.00000 0.00001 -0.00001 0.00001 2.61660 R39 2.05028 0.00003 -0.00004 0.00009 0.00004 2.05032 R40 2.65208 -0.00000 0.00001 -0.00001 -0.00000 2.65208 R41 2.04902 0.00002 -0.00005 0.00007 0.00002 2.04904 R42 2.65345 -0.00001 0.00002 -0.00003 -0.00001 2.65344 R43 2.69205 0.00003 -0.00004 0.00006 0.00003 2.69208 R44 2.61499 0.00001 -0.00001 0.00002 0.00001 2.61501 R45 2.04952 0.00002 -0.00004 0.00006 0.00002 2.04955 R46 2.04916 0.00002 -0.00003 0.00006 0.00002 2.04918 A1 1.54886 -0.00001 -0.00000 -0.00001 -0.00001 1.54885 A2 1.89656 -0.00001 0.00001 -0.00007 -0.00005 1.89651 A3 1.78269 0.00001 -0.00002 0.00005 0.00003 1.78272 A4 1.77513 -0.00001 0.00000 -0.00001 -0.00001 1.77511 A5 1.91577 0.00002 -0.00002 0.00006 0.00004 1.91581 A6 2.10601 -0.00000 -0.00000 0.00001 0.00001 2.10601 A7 2.25373 -0.00002 0.00002 -0.00008 -0.00005 2.25368 A8 1.95264 -0.00000 -0.00001 -0.00002 -0.00003 1.95260 A9 2.02151 0.00000 0.00001 -0.00002 -0.00001 2.02150 A10 2.14707 -0.00000 -0.00001 0.00000 -0.00000 2.14707 A11 2.11456 -0.00000 -0.00000 0.00002 0.00001 2.11457 A12 1.92955 -0.00002 0.00003 -0.00007 -0.00004 1.92951 A13 2.21883 0.00000 0.00006 -0.00001 0.00004 2.21888 A14 2.13480 0.00002 -0.00009 0.00009 -0.00000 2.13480 A15 1.94344 -0.00000 -0.00003 -0.00002 -0.00005 1.94339 A16 1.88172 0.00001 -0.00001 0.00006 0.00005 1.88176 A17 1.91155 -0.00001 0.00009 -0.00015 -0.00006 1.91149 A18 1.92835 -0.00001 0.00006 -0.00005 0.00001 1.92836 A19 1.88671 0.00001 -0.00004 0.00009 0.00005 1.88676 A20 1.91206 0.00000 -0.00006 0.00007 0.00001 1.91207 A21 1.81907 -0.00000 -0.00005 0.00002 -0.00003 1.81904 A22 1.94335 -0.00001 0.00002 -0.00008 -0.00006 1.94329 A23 1.95874 0.00004 -0.00020 0.00040 0.00019 1.95893 A24 1.89937 -0.00001 0.00018 -0.00023 -0.00005 1.89932 A25 1.93077 -0.00002 0.00009 -0.00015 -0.00006 1.93071 A26 1.91034 -0.00000 -0.00003 0.00003 -0.00000 1.91034 A27 2.08995 -0.00000 0.00013 -0.00010 0.00003 2.08998 A28 2.12230 -0.00001 -0.00004 0.00004 -0.00000 2.12230 A29 2.06465 0.00002 -0.00008 0.00006 -0.00002 2.06463 A30 2.07730 -0.00001 0.00007 -0.00006 0.00001 2.07731 A31 2.12487 0.00001 -0.00002 0.00006 0.00004 2.12492 A32 2.07969 -0.00000 -0.00004 -0.00000 -0.00005 2.07964 A33 2.06644 0.00000 -0.00001 0.00001 -0.00001 2.06643 A34 2.08698 -0.00001 0.00006 -0.00005 0.00001 2.08699 A35 2.12915 0.00001 -0.00005 0.00006 0.00001 2.12916 A36 2.06384 -0.00000 0.00001 0.00002 0.00002 2.06387 A37 2.06951 0.00001 -0.00007 0.00005 -0.00001 2.06949 A38 2.14918 -0.00001 0.00006 -0.00007 -0.00001 2.14917 A39 2.09773 0.00001 -0.00001 -0.00003 -0.00004 2.09768 A40 2.05380 0.00000 -0.00006 0.00003 -0.00003 2.05377 A41 2.09596 0.00002 0.00001 -0.00001 -0.00000 2.09596 A42 2.13178 -0.00002 0.00005 -0.00003 0.00003 2.13181 A43 2.23301 0.00005 -0.00002 0.00018 0.00016 2.23317 A44 2.04273 -0.00002 -0.00000 -0.00005 -0.00005 2.04268 A45 2.00719 -0.00003 0.00003 -0.00013 -0.00011 2.00708 A46 1.96755 0.00001 -0.00001 0.00003 0.00002 1.96757 A47 2.18607 0.00003 -0.00003 0.00009 0.00007 2.18614 A48 2.12810 -0.00003 0.00004 -0.00013 -0.00009 2.12801 A49 1.95284 -0.00000 0.00002 -0.00001 0.00001 1.95285 A50 2.09808 0.00001 0.00005 0.00001 0.00005 2.09813 A51 2.23222 -0.00000 -0.00007 0.00001 -0.00006 2.23216 A52 2.00270 0.00001 -0.00000 0.00001 0.00001 2.00271 A53 2.09933 -0.00001 0.00006 -0.00004 0.00002 2.09935 A54 2.18114 0.00000 -0.00006 0.00003 -0.00004 2.18110 A55 2.11977 -0.00001 -0.00004 -0.00003 -0.00007 2.11971 A56 2.08564 0.00001 0.00001 0.00002 0.00003 2.08568 A57 2.07776 0.00000 0.00003 0.00001 0.00004 2.07780 A58 2.10701 -0.00000 -0.00001 -0.00002 -0.00003 2.10698 A59 2.10393 -0.00000 -0.00000 -0.00001 -0.00002 2.10392 A60 2.07223 0.00001 0.00002 0.00003 0.00004 2.07228 A61 2.09038 0.00001 -0.00002 0.00003 0.00001 2.09039 A62 2.10068 -0.00000 -0.00000 -0.00001 -0.00001 2.10067 A63 2.09213 -0.00000 0.00002 -0.00002 0.00000 2.09213 A64 2.09369 -0.00001 0.00003 -0.00002 0.00001 2.09370 A65 2.09393 0.00000 -0.00003 0.00002 -0.00001 2.09392 A66 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A67 2.09016 0.00000 -0.00002 0.00001 -0.00001 2.09015 A68 2.09127 -0.00000 0.00002 -0.00002 0.00000 2.09127 A69 2.10175 0.00000 0.00000 0.00001 0.00001 2.10176 A70 2.10736 -0.00000 -0.00000 -0.00001 -0.00001 2.10735 A71 2.07645 0.00000 0.00001 0.00002 0.00003 2.07648 A72 2.09938 -0.00000 -0.00000 -0.00002 -0.00002 2.09936 A73 3.14167 0.00000 -0.00000 0.00001 0.00001 3.14168 A74 3.14154 0.00001 -0.00002 0.00058 0.00056 3.14211 D1 -0.01473 0.00000 0.00013 -0.00003 0.00010 -0.01463 D2 3.06958 -0.00000 0.00018 -0.00026 -0.00008 3.06950 D3 0.00547 -0.00000 -0.00019 0.00008 -0.00010 0.00536 D4 3.13795 -0.00000 -0.00029 0.00001 -0.00028 3.13767 D5 -2.98189 0.00000 0.00080 -0.00029 0.00051 -2.98138 D6 -0.93704 -0.00001 0.00099 -0.00059 0.00040 -0.93664 D7 1.21133 0.00000 0.00082 -0.00032 0.00050 1.21183 D8 0.00308 0.00001 0.00005 0.00013 0.00017 0.00325 D9 3.13436 -0.00000 0.00004 -0.00009 -0.00005 3.13431 D10 -0.01160 -0.00000 -0.00003 -0.00007 -0.00009 -0.01169 D11 3.13395 -0.00000 0.00003 -0.00012 -0.00009 3.13386 D12 -0.01328 0.00000 0.00003 0.00008 0.00011 -0.01318 D13 -3.03365 0.00001 0.00005 0.00012 0.00017 -3.03348 D14 0.00633 -0.00001 -0.00005 -0.00013 -0.00018 0.00615 D15 -3.12516 0.00000 -0.00004 0.00008 0.00005 -3.12512 D16 0.01655 -0.00000 -0.00000 -0.00001 -0.00001 0.01654 D17 -3.12877 0.00000 -0.00005 0.00005 -0.00001 -3.12878 D18 3.02364 -0.00000 -0.00002 -0.00005 -0.00007 3.02357 D19 -0.12168 -0.00000 -0.00008 0.00001 -0.00007 -0.12175 D20 1.72716 -0.00000 0.00000 -0.00009 -0.00009 1.72707 D21 -0.39086 0.00000 -0.00005 -0.00005 -0.00010 -0.39096 D22 -2.47022 -0.00000 -0.00002 -0.00008 -0.00010 -2.47032 D23 -1.26719 -0.00000 0.00003 -0.00005 -0.00002 -1.26721 D24 2.89797 0.00000 -0.00002 -0.00001 -0.00004 2.89794 D25 0.81861 0.00000 0.00001 -0.00004 -0.00003 0.81858 D26 0.02010 -0.00000 -0.00004 -0.00003 -0.00007 0.02003 D27 -3.06638 0.00000 -0.00008 0.00018 0.00010 -3.06628 D28 -0.01622 0.00000 -0.00011 0.00010 -0.00001 -0.01622 D29 3.13101 0.00000 0.00005 0.00012 0.00017 3.13118 D30 1.18798 -0.00002 0.00003 -0.00025 -0.00022 1.18776 D31 -0.88708 -0.00001 -0.00006 -0.00005 -0.00011 -0.88719 D32 -2.98644 0.00001 -0.00020 0.00015 -0.00004 -2.98648 D33 -3.00461 -0.00002 0.00003 -0.00022 -0.00019 -3.00480 D34 1.20352 -0.00000 -0.00005 -0.00003 -0.00008 1.20344 D35 -0.89584 0.00002 -0.00019 0.00018 -0.00001 -0.89585 D36 -0.91252 -0.00001 -0.00003 -0.00011 -0.00015 -0.91267 D37 -2.98758 0.00001 -0.00012 0.00009 -0.00003 -2.98762 D38 1.19624 0.00002 -0.00026 0.00029 0.00003 1.19627 D39 -0.08356 0.00001 0.00001 0.00004 0.00004 -0.08352 D40 -3.10287 0.00001 0.00000 0.00005 0.00006 -3.10281 D41 1.91186 0.00000 0.00006 -0.00012 -0.00006 1.91180 D42 -1.10744 -0.00000 0.00006 -0.00011 -0.00005 -1.10749 D43 -2.25938 -0.00002 0.00027 -0.00044 -0.00016 -2.25954 D44 1.00450 -0.00003 0.00027 -0.00042 -0.00015 1.00435 D45 0.20844 0.00000 -0.00007 0.00013 0.00006 0.20850 D46 -2.95892 0.00000 -0.00014 0.00006 -0.00007 -2.95900 D47 -1.81512 -0.00001 0.00006 -0.00004 0.00002 -1.81510 D48 1.30071 -0.00001 -0.00001 -0.00010 -0.00011 1.30059 D49 2.37527 0.00001 -0.00020 0.00032 0.00012 2.37539 D50 -0.79209 0.00001 -0.00027 0.00026 -0.00001 -0.79210 D51 -3.04099 0.00000 -0.00013 0.00009 -0.00003 -3.04103 D52 0.04488 -0.00000 -0.00001 -0.00001 -0.00002 0.04486 D53 -0.01768 0.00000 -0.00012 0.00008 -0.00004 -0.01772 D54 3.06820 -0.00000 -0.00000 -0.00003 -0.00003 3.06817 D55 -0.01062 -0.00001 0.00024 -0.00023 0.00001 -0.01061 D56 3.06923 -0.00000 0.00024 -0.00022 0.00002 3.06925 D57 -3.03164 -0.00001 0.00022 -0.00020 0.00002 -3.03162 D58 0.04821 -0.00000 0.00022 -0.00019 0.00003 0.04825 D59 -3.13976 -0.00001 0.00007 -0.00025 -0.00018 -3.13995 D60 -0.03611 0.00000 -0.00008 0.00011 0.00003 -0.03608 D61 0.05608 -0.00000 -0.00004 -0.00015 -0.00020 0.05589 D62 -3.12345 0.00000 -0.00019 0.00021 0.00001 -3.12343 D63 -3.11998 0.00000 0.00003 0.00018 0.00021 -3.11977 D64 0.05926 0.00000 0.00013 0.00005 0.00018 0.05944 D65 0.05998 -0.00000 0.00018 -0.00018 -0.00000 0.05998 D66 -3.04396 -0.00001 0.00028 -0.00031 -0.00003 -3.04399 D67 -0.02938 0.00000 -0.00008 0.00007 -0.00001 -0.02938 D68 3.07273 0.00000 -0.00019 0.00022 0.00002 3.07275 D69 3.05405 0.00000 -0.00012 0.00013 0.00000 3.05405 D70 -0.02435 0.00000 -0.00012 0.00011 -0.00001 -0.02435 D71 0.03364 0.00001 -0.00022 0.00025 0.00003 0.03366 D72 3.11297 0.00000 -0.00018 0.00001 -0.00017 3.11280 D73 -3.08263 0.00001 -0.00016 0.00031 0.00016 -3.08247 D74 -0.00329 0.00000 -0.00011 0.00007 -0.00004 -0.00333 D75 0.00476 0.00000 0.00022 -0.00013 0.00009 0.00485 D76 3.14042 -0.00000 0.00004 -0.00015 -0.00010 3.14032 D77 -3.12685 0.00000 0.00033 -0.00004 0.00029 -3.12657 D78 0.00880 -0.00000 0.00016 -0.00006 0.00010 0.00890 D79 -3.08898 0.00001 0.00234 0.00019 0.00253 -3.08645 D80 0.04963 0.00001 0.00227 0.00024 0.00251 0.05214 D81 0.05886 0.00001 0.00252 0.00022 0.00273 0.06159 D82 -3.08572 0.00001 0.00245 0.00026 0.00271 -3.08301 D83 3.14025 0.00000 -0.00002 0.00001 -0.00001 3.14024 D84 0.00407 0.00000 0.00016 0.00001 0.00018 0.00425 D85 0.00162 -0.00000 0.00004 -0.00003 0.00001 0.00164 D86 -3.13456 0.00000 0.00023 -0.00003 0.00020 -3.13435 D87 -3.14041 0.00000 0.00001 0.00000 0.00001 -3.14040 D88 0.00158 -0.00000 0.00004 -0.00003 0.00001 0.00159 D89 -0.00173 0.00000 -0.00005 0.00004 -0.00001 -0.00174 D90 3.14027 0.00000 -0.00002 0.00001 -0.00001 3.14025 D91 -0.00061 0.00000 -0.00002 0.00001 -0.00001 -0.00062 D92 -3.14026 0.00000 0.00004 0.00002 0.00006 -3.14020 D93 3.13567 -0.00000 -0.00020 0.00000 -0.00019 3.13547 D94 -0.00398 -0.00000 -0.00015 0.00002 -0.00013 -0.00411 D95 -0.00033 0.00000 -0.00000 0.00000 0.00000 -0.00032 D96 -3.14056 -0.00000 0.00003 -0.00001 0.00002 -3.14054 D97 3.13934 -0.00000 -0.00006 -0.00001 -0.00006 3.13927 D98 -0.00090 -0.00000 -0.00002 -0.00002 -0.00004 -0.00094 D99 0.00022 0.00000 -0.00001 0.00000 -0.00000 0.00022 D100 -3.14131 -0.00000 -0.00003 -0.00001 -0.00004 -3.14135 D101 3.14046 0.00000 -0.00004 0.00002 -0.00002 3.14044 D102 -0.00107 -0.00000 -0.00006 0.00000 -0.00006 -0.00113 D103 0.00081 -0.00000 0.00004 -0.00003 0.00001 0.00082 D104 -3.14118 0.00000 0.00001 0.00000 0.00001 -3.14118 D105 -3.14084 0.00000 0.00006 -0.00001 0.00005 -3.14079 D106 0.00035 0.00000 0.00003 0.00002 0.00005 0.00040 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.009351 0.000006 NO RMS Displacement 0.001586 0.000004 NO Predicted change in Energy=-1.217258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175475 5.357550 7.775093 2 9 0 0.039308 7.367362 1.069907 3 9 0 2.828075 10.167270 4.824837 4 8 0 2.569278 5.935484 5.052084 5 1 0 1.619901 5.751687 5.046305 6 7 0 4.947455 6.168457 1.653133 7 7 0 4.799693 8.215123 2.636692 8 7 0 4.641421 7.222803 3.555892 9 7 0 1.772223 7.738602 8.786318 10 7 0 0.084666 9.096783 16.079994 11 6 0 4.983087 7.522431 1.522165 12 6 0 4.720829 6.020055 2.947662 13 6 0 4.279054 7.532277 4.918096 14 6 0 2.759310 7.335142 5.156758 15 6 0 1.972211 8.099577 4.047503 16 6 0 1.290852 7.382345 3.062341 17 6 0 0.697050 8.073785 2.015210 18 6 0 0.724172 9.467632 1.939578 19 6 0 1.426276 10.160955 2.905250 20 6 0 2.045046 9.486683 3.924006 21 6 0 2.369352 7.854587 6.483403 22 6 0 2.085733 7.135492 7.626478 23 6 0 1.806311 5.513268 9.415518 24 6 0 1.625936 6.854729 9.786178 25 6 0 1.295624 7.315500 11.137310 26 6 0 1.201416 6.420371 12.213287 27 6 0 0.889828 6.872539 13.484391 28 6 0 0.666013 8.240822 13.701866 29 6 0 0.758963 9.145324 12.631893 30 6 0 1.071147 8.681876 11.365929 31 6 0 0.346425 8.710912 15.008130 32 1 0 5.158845 8.018648 0.577533 33 1 0 4.611220 5.091295 3.488177 34 1 0 1.256890 6.299686 3.066291 35 1 0 0.162809 9.957249 1.144892 36 1 0 2.316147 8.932532 6.594837 37 1 0 1.726221 4.634654 10.041193 38 1 0 1.376781 5.359924 12.065336 39 1 0 0.819793 6.175630 14.312116 40 1 0 0.585775 10.202290 12.802560 41 1 0 1.145522 9.372892 10.533555 42 1 0 4.564387 8.564371 5.112301 43 1 0 4.818481 6.869401 5.599000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318611 0.000000 3 F 5.680079 5.451257 0.000000 4 O 2.811382 4.930390 4.245777 0.000000 5 H 2.812524 4.573884 4.583241 0.967022 0.000000 6 N 6.769035 5.086003 5.526480 4.154860 4.770736 7 N 6.438588 5.082792 3.533572 4.000703 4.688905 8 N 5.230843 5.232634 3.683521 2.861740 3.676288 9 N 2.618128 7.917311 4.765142 4.222681 4.237774 10 N 9.344770 15.109456 11.634036 11.738054 11.631376 11 C 7.188081 4.966843 4.748357 4.561272 5.183253 12 C 5.497439 5.220904 4.930081 3.010800 3.753942 13 C 4.161360 5.728106 3.009522 2.343295 3.202816 14 C 3.332779 4.909358 2.852340 1.416373 1.953915 15 C 4.631950 3.624683 2.368988 2.459465 2.575717 16 C 5.205035 2.352951 3.636654 2.772518 2.589099 17 C 6.537579 1.351019 4.100970 4.159348 3.928274 18 C 7.283700 2.374131 3.638767 5.056498 4.925680 19 C 6.881089 3.618884 2.376951 4.875444 4.905431 20 C 5.647798 4.081714 1.373983 3.762763 3.923072 21 C 2.818022 5.913749 2.882667 2.402416 2.655017 22 C 1.786399 6.872426 4.194274 2.881205 2.964661 23 C 1.688645 8.729786 6.616500 4.449712 4.379682 24 C 2.566710 8.874320 6.085472 4.913915 4.866532 25 C 3.989011 10.145620 7.094244 6.368407 6.296904 26 C 4.666470 11.243762 8.442420 7.306777 7.210263 27 C 6.045176 12.453418 9.465723 8.648840 8.543454 28 C 6.761536 12.677621 9.337417 9.151816 9.056734 29 C 6.319988 11.720007 8.140989 8.428156 8.354587 30 C 5.016452 10.430757 6.933907 7.046397 6.987473 31 C 8.179687 14.006195 10.582013 10.571988 10.469800 32 H 8.233275 5.184232 5.299873 5.573781 6.134587 33 H 4.937752 5.650742 5.543625 2.707025 3.436840 34 H 4.889196 2.570600 4.529824 2.407982 2.086273 35 H 8.316708 2.593914 4.548599 6.101789 5.918690 36 H 3.767399 6.177265 2.218005 3.380305 3.605619 37 H 2.420664 9.528763 7.683377 5.224377 5.119372 38 H 4.363954 11.256913 8.811450 7.137158 7.034158 39 H 6.726053 13.318613 10.486888 9.426906 9.309949 40 H 7.160591 12.082656 8.286928 9.066961 9.002042 41 H 4.979246 9.736862 6.004288 6.624906 6.591515 42 H 4.804276 6.184667 2.380483 3.300777 4.072535 43 H 3.742534 6.603116 3.928992 2.496044 3.433027 6 7 8 9 10 6 N 0.000000 7 N 2.275536 0.000000 8 N 2.196769 1.361866 0.000000 9 N 7.964281 6.870994 5.987963 0.000000 10 N 15.503422 14.273443 13.458415 7.608562 0.000000 11 C 1.360760 1.325000 2.083880 7.945080 15.440320 12 C 1.322568 2.218388 1.350131 6.762957 14.262483 13 C 3.600937 2.437653 1.443151 4.614099 12.026160 14 C 4.292379 3.359801 2.473405 3.782965 11.383065 15 C 4.279521 3.162023 2.852209 4.756750 12.220397 16 C 4.102454 3.631344 3.390480 5.755219 13.185350 17 C 4.671971 4.151855 4.319252 6.864128 14.115229 18 C 5.366817 4.320257 4.795474 7.139034 14.159726 19 C 5.468686 3.903630 4.403774 6.369807 13.285566 20 C 4.958977 3.295773 3.464364 5.174195 12.319219 21 C 5.728975 4.564399 3.759225 2.381897 9.942706 22 C 6.693688 5.781795 4.807165 1.344343 8.905777 23 C 8.399444 7.887511 6.730198 2.312826 7.760211 24 C 8.811916 7.939683 6.931457 1.342517 6.856707 25 C 10.227471 9.238415 8.287390 2.435841 5.391615 26 C 11.207725 10.386525 9.350295 3.715867 4.833398 27 C 12.527518 11.608710 10.619427 4.858042 3.511795 28 C 12.953664 11.812115 10.944452 5.063451 2.593477 29 C 12.121813 10.821128 10.057005 4.218294 3.513749 30 C 10.755530 9.503657 8.710478 2.834725 4.834015 31 C 14.352334 13.157883 12.321331 6.456719 1.168891 32 H 2.150537 2.099459 3.125975 8.884356 16.347353 33 H 2.154233 3.243278 2.132797 6.567985 13.967371 34 H 3.954048 4.050297 3.542161 5.920706 13.362422 35 H 6.124222 5.173119 5.774780 8.118128 14.960073 36 H 6.243743 4.727535 4.191093 2.554195 9.745496 37 H 9.115286 8.780241 7.566772 3.348330 7.685858 38 H 11.037092 10.429181 9.302625 4.070189 5.634816 39 H 13.314934 12.502586 11.462886 5.821034 3.492698 40 H 12.633517 11.182612 10.527415 4.858766 3.494973 41 H 10.177671 8.778032 8.095182 2.473155 5.653728 42 H 4.225279 2.511172 2.056246 4.687908 11.859244 43 H 4.009716 3.253705 2.080994 4.493795 11.714156 11 12 13 14 15 11 C 0.000000 12 C 2.087571 0.000000 13 C 3.468156 2.522814 0.000000 14 C 4.265035 3.233747 1.550948 0.000000 15 C 3.971876 3.617867 2.530076 1.560235 0.000000 16 C 4.003044 3.692388 3.520746 2.558355 1.396143 17 C 4.349391 4.612817 4.642277 3.829862 2.399358 18 C 4.700681 5.373574 5.025371 4.363433 2.805801 19 C 4.639573 5.291780 4.370337 3.851167 2.419104 20 C 4.273079 4.486710 3.130288 2.580499 1.394495 21 C 5.617457 4.625627 2.490187 1.477118 2.480192 22 C 6.768088 5.484456 3.507624 2.567700 3.708290 23 C 8.742634 7.112272 5.515220 4.729108 5.960881 24 C 8.944842 7.552506 5.585367 4.790288 5.882342 25 C 10.300058 8.971095 6.901192 6.157090 7.165048 26 C 11.393667 9.919593 7.995498 7.284122 8.372209 27 C 12.659856 11.243930 9.235990 8.547422 9.577684 28 C 12.942114 11.705821 9.524217 8.844265 9.743348 29 C 11.995960 10.920074 8.631084 7.947061 8.732543 30 C 10.655856 9.553674 7.292928 6.573993 7.396645 31 C 14.310219 13.108433 10.893279 10.235442 11.097399 32 H 1.081412 3.131093 4.455455 5.214811 4.711886 33 H 3.148636 1.080170 2.848402 3.353890 4.040665 34 H 4.214732 3.477232 3.752590 2.774795 2.171190 35 H 5.413479 6.287053 6.087778 5.450902 3.892304 36 H 5.901945 5.250420 2.936865 2.194566 2.702040 37 H 9.566622 7.823375 6.415551 5.676056 6.927520 38 H 11.350785 9.733982 8.014071 7.317193 8.493873 39 H 13.517755 12.016368 10.102206 9.430099 10.506756 40 H 12.400213 11.476444 9.106813 8.450033 9.110139 41 H 9.967761 9.031617 6.688816 5.972159 6.661353 42 H 3.761651 3.344201 1.088278 2.184326 2.840634 43 H 4.132085 2.785771 1.092710 2.157007 3.467237 16 17 18 19 20 16 C 0.000000 17 C 1.388227 0.000000 18 C 2.435189 1.396161 0.000000 19 C 2.786340 2.383322 1.380641 0.000000 20 C 2.395728 2.730729 2.383910 1.369447 0.000000 21 C 3.617988 4.775918 5.094593 4.360265 3.052773 22 C 4.639410 5.856208 6.295519 5.646088 4.386120 23 C 6.642439 7.908936 8.526294 8.008059 6.782456 24 C 6.752825 7.920662 8.319229 7.636634 6.439557 25 C 8.075246 9.173113 9.463429 8.710941 7.570166 26 C 9.201804 10.343546 10.726726 10.034046 8.878409 27 C 10.442214 11.533528 11.834046 11.091424 9.978438 28 C 10.692376 11.687891 11.826236 10.992354 9.952911 29 C 9.745118 10.670801 10.697228 9.802265 8.808963 30 C 8.407534 9.377936 9.465405 8.596330 7.548404 31 C 12.056488 13.013256 13.095891 12.237173 11.240326 32 H 4.641177 4.688024 4.860149 4.892833 4.801015 33 H 4.056487 5.136692 6.054719 6.015407 5.108290 34 H 1.083199 2.136731 3.404284 3.868336 3.393201 35 H 3.402826 2.142499 1.089211 2.176397 3.389355 36 H 3.991596 4.932739 4.948955 3.989229 2.741152 37 H 7.512904 8.792225 9.486724 9.030596 7.814333 38 H 9.227756 10.432263 10.946695 10.342124 9.151938 39 H 11.324111 12.443149 12.803363 12.098233 10.971651 40 H 10.164697 10.995901 10.888675 9.933020 9.026088 41 H 7.733203 8.628500 8.604821 7.674041 6.671449 42 H 4.039251 4.978850 5.062539 4.155466 2.934243 43 H 4.375148 5.592879 6.074993 5.440374 4.165058 21 22 23 24 25 21 C 0.000000 22 C 1.379912 0.000000 23 C 3.794217 2.431121 0.000000 24 C 3.529972 2.225881 1.403368 0.000000 25 C 4.806490 3.603139 2.544289 1.465255 0.000000 26 C 6.021014 4.725699 3.002707 2.501947 1.402804 27 C 7.222689 5.984519 4.386717 3.770802 2.422741 28 C 7.426759 6.336221 5.206977 4.263252 2.798139 29 C 6.485621 5.554630 4.963249 3.754539 2.422816 30 C 5.119453 4.171832 3.792710 2.478280 1.403438 31 C 8.803209 7.745703 6.605566 5.687824 4.222725 32 H 6.533566 7.740259 9.778874 9.931530 11.266222 33 H 4.651143 5.261403 6.571068 7.189328 8.628411 34 H 3.915603 4.709656 6.421292 6.752863 8.134785 35 H 6.147335 7.326043 9.531700 9.297215 10.397621 36 H 1.084995 2.084880 4.461786 3.870183 4.928520 37 H 4.841431 3.494895 1.081595 2.236922 2.928109 38 H 6.194071 4.833085 2.688782 2.736984 2.166125 39 H 8.155291 6.871804 5.038711 4.647058 3.406628 40 H 6.973133 6.200559 5.911741 4.624571 3.407418 41 H 4.495191 3.786958 4.072266 2.670303 2.149398 42 H 2.683635 3.808741 5.952637 5.779489 6.967440 43 H 2.784061 3.413119 5.047581 5.265455 6.578936 26 27 28 29 30 26 C 0.000000 27 C 1.384647 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792197 2.430932 1.404139 0.000000 30 C 2.418551 2.791856 2.411486 1.383802 0.000000 31 C 3.713319 2.448813 1.424586 2.450592 3.713717 32 H 12.393809 13.642765 13.873825 12.881613 11.555892 33 H 9.461540 10.814151 11.393139 10.718328 9.353254 34 H 9.147960 10.440292 10.827401 9.992313 8.636743 35 H 11.666086 12.739985 12.683727 11.531080 10.340273 36 H 6.254643 7.331024 7.328797 6.238280 4.937223 37 H 2.860454 4.190858 5.246810 5.290884 4.308602 38 H 1.084984 2.130456 3.388657 3.877105 3.408511 39 H 2.147235 1.084304 2.158952 3.412614 3.876140 40 H 3.876746 3.412416 2.159293 1.084573 2.147359 41 H 3.397352 3.876155 3.398486 2.145749 1.084381 42 H 8.144342 9.298203 9.438360 8.447664 7.164105 43 H 7.552058 8.809864 9.207618 8.433332 7.112316 31 32 33 34 35 31 C 0.000000 32 H 15.227631 0.000000 33 H 12.806225 4.164269 0.000000 34 H 12.216811 4.937003 3.590226 0.000000 35 H 13.920360 5.388919 6.996918 4.273939 0.000000 36 H 8.643634 6.717445 5.447366 4.528194 5.948850 37 H 6.571924 10.620507 7.174521 7.186227 10.484200 38 H 4.577204 12.383151 9.170682 9.048775 11.910719 39 H 2.671361 14.521117 11.519910 11.255000 13.715249 40 H 2.673207 13.233765 11.361522 10.510739 11.667911 41 H 4.593320 10.819571 8.943181 8.075706 9.458023 42 H 10.758258 4.606008 3.834348 4.500498 6.087227 43 H 10.579327 5.162533 2.767705 4.407281 7.144870 36 37 38 39 40 36 H 0.000000 37 H 5.540500 0.000000 38 H 6.600931 2.178366 0.000000 39 H 8.330424 4.630011 2.454309 0.000000 40 H 6.568279 6.318570 4.961622 4.306683 0.000000 41 H 4.132527 4.799014 4.301598 4.960454 2.479838 42 H 2.718095 6.913164 8.293010 10.215902 8.812049 43 H 3.392621 5.855702 7.479126 9.611930 8.995288 41 42 43 41 H 0.000000 42 H 6.460057 0.000000 43 H 6.641380 1.781674 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): 0.3449656 0.0570274 0.0542970 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 2809.4449486969 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.002478 0.001280 -0.000592 Rot= 1.000000 -0.000021 0.000006 0.000093 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3032 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3291 1775. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788732 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001394 0.000011599 -0.000031798 2 9 -0.000008545 -0.000002406 -0.000010872 3 9 -0.000023888 -0.000016269 -0.000023148 4 8 0.000044607 0.000047503 -0.000004408 5 1 -0.000039381 -0.000006044 0.000019279 6 7 -0.000008250 0.000001918 -0.000005991 7 7 -0.000011995 0.000000734 0.000011312 8 7 0.000019565 0.000009035 -0.000021780 9 7 -0.000001241 0.000003185 0.000015218 10 7 -0.000010970 -0.000003993 -0.000020593 11 6 0.000010129 -0.000027121 0.000026064 12 6 0.000006154 0.000014519 0.000005887 13 6 -0.000016391 0.000010661 -0.000005455 14 6 -0.000021438 -0.000089625 0.000042433 15 6 -0.000006699 0.000079412 -0.000044837 16 6 -0.000008800 -0.000018443 -0.000001538 17 6 0.000022618 0.000027481 0.000028615 18 6 0.000002975 -0.000025986 0.000002074 19 6 -0.000023043 -0.000004821 -0.000039166 20 6 0.000052611 -0.000018915 0.000074254 21 6 0.000024386 -0.000004356 -0.000017354 22 6 -0.000001426 -0.000015772 0.000002031 23 6 -0.000006893 0.000003731 0.000007316 24 6 0.000000170 0.000008482 -0.000004100 25 6 -0.000002239 0.000004543 -0.000008325 26 6 -0.000003310 0.000024725 0.000013471 27 6 -0.000002318 0.000016269 -0.000028027 28 6 -0.000010038 0.000002690 -0.000017722 29 6 0.000000775 -0.000026012 0.000004305 30 6 -0.000004214 -0.000011547 0.000002383 31 6 0.000014934 0.000016459 0.000037830 32 1 0.000005022 0.000001308 -0.000009353 33 1 -0.000002057 -0.000020795 0.000000440 34 1 0.000001555 -0.000008249 -0.000009353 35 1 0.000004330 0.000014171 -0.000010014 36 1 -0.000000593 0.000011819 0.000002966 37 1 -0.000002236 -0.000008634 0.000010274 38 1 0.000001394 -0.000017746 -0.000006245 39 1 -0.000005100 -0.000007537 0.000013836 40 1 -0.000004584 0.000017262 0.000002967 41 1 0.000001201 0.000009351 -0.000009613 42 1 0.000000863 0.000016533 0.000004077 43 1 0.000013753 -0.000019117 0.000002658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089625 RMS 0.000020786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043415 RMS 0.000010159 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.09D-07 DEPred=-1.22D-07 R= 8.98D-01 Trust test= 8.98D-01 RLast= 5.45D-03 DXMaxT set to 3.86D-01 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00186 0.00578 0.00973 0.01115 0.01187 Eigenvalues --- 0.01352 0.01527 0.01578 0.01681 0.01773 Eigenvalues --- 0.01801 0.01826 0.01994 0.02020 0.02049 Eigenvalues --- 0.02053 0.02121 0.02127 0.02132 0.02170 Eigenvalues --- 0.02172 0.02182 0.02203 0.02207 0.02212 Eigenvalues --- 0.02232 0.02269 0.02278 0.02307 0.02352 Eigenvalues --- 0.02366 0.02445 0.02477 0.02482 0.03636 Eigenvalues --- 0.04939 0.05209 0.05504 0.07072 0.07202 Eigenvalues --- 0.08290 0.08567 0.09295 0.12574 0.13762 Eigenvalues --- 0.15800 0.15920 0.15996 0.15999 0.16002 Eigenvalues --- 0.16003 0.16004 0.16010 0.16106 0.16178 Eigenvalues --- 0.16391 0.17418 0.20873 0.22050 0.22600 Eigenvalues --- 0.22962 0.23249 0.23457 0.23660 0.23860 Eigenvalues --- 0.23960 0.23978 0.24737 0.24927 0.24965 Eigenvalues --- 0.25012 0.25091 0.25416 0.25732 0.26103 Eigenvalues --- 0.26522 0.27627 0.30073 0.32938 0.34179 Eigenvalues --- 0.34364 0.34763 0.34873 0.34984 0.35061 Eigenvalues --- 0.35141 0.35192 0.35350 0.35438 0.35601 Eigenvalues --- 0.35732 0.36111 0.36748 0.37712 0.38472 Eigenvalues --- 0.40445 0.41428 0.41694 0.42083 0.42290 Eigenvalues --- 0.43404 0.44160 0.44940 0.45174 0.45635 Eigenvalues --- 0.45875 0.46577 0.46714 0.46816 0.48582 Eigenvalues --- 0.48869 0.50023 0.50950 0.51403 0.52204 Eigenvalues --- 0.53234 0.53806 0.54783 0.55592 0.56134 Eigenvalues --- 0.59044 0.66346 1.22618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.38267516D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.18892 0.09049 -0.26300 -0.05876 0.02912 RFO-DIIS coefs: 0.01555 -0.00194 -0.00039 0.00000 Iteration 1 RMS(Cart)= 0.00101099 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37580 -0.00001 -0.00004 -0.00000 -0.00004 3.37576 R2 3.19108 0.00002 -0.00008 0.00008 -0.00000 3.19107 R3 2.55306 0.00001 0.00001 0.00000 0.00002 2.55307 R4 2.59645 -0.00004 0.00004 -0.00012 -0.00008 2.59637 R5 1.82741 0.00004 -0.00002 0.00007 0.00005 1.82745 R6 2.67656 -0.00004 0.00001 -0.00005 -0.00004 2.67652 R7 2.57146 -0.00001 0.00001 -0.00001 -0.00000 2.57146 R8 2.49929 -0.00000 0.00005 -0.00004 0.00001 2.49930 R9 2.57355 -0.00002 0.00003 -0.00004 -0.00001 2.57354 R10 2.50389 0.00000 0.00000 -0.00001 -0.00000 2.50388 R11 2.55138 0.00000 -0.00003 0.00002 -0.00001 2.55137 R12 2.72716 0.00000 0.00004 -0.00002 0.00002 2.72718 R13 2.54044 0.00000 0.00002 -0.00001 0.00001 2.54045 R14 2.53699 -0.00001 -0.00001 -0.00000 -0.00001 2.53698 R15 2.20888 -0.00002 0.00001 -0.00001 -0.00001 2.20888 R16 2.04357 0.00001 0.00001 0.00001 0.00003 2.04360 R17 2.04122 0.00002 0.00000 0.00003 0.00004 2.04126 R18 2.93087 0.00001 0.00001 -0.00002 -0.00002 2.93085 R19 2.05655 0.00002 -0.00001 0.00005 0.00005 2.05660 R20 2.06492 0.00002 -0.00000 0.00004 0.00003 2.06496 R21 2.94842 0.00004 -0.00009 0.00016 0.00007 2.94848 R22 2.79135 -0.00002 -0.00000 -0.00004 -0.00004 2.79130 R23 2.63833 0.00002 -0.00001 0.00003 0.00002 2.63835 R24 2.63521 -0.00003 0.00003 -0.00005 -0.00002 2.63519 R25 2.62337 -0.00000 0.00000 -0.00001 -0.00000 2.62337 R26 2.04695 0.00001 0.00001 0.00001 0.00002 2.04697 R27 2.63836 -0.00002 -0.00003 -0.00001 -0.00004 2.63832 R28 2.60903 -0.00001 0.00006 -0.00006 -0.00001 2.60903 R29 2.05831 0.00001 0.00001 0.00002 0.00003 2.05834 R30 2.58788 0.00003 0.00002 0.00004 0.00006 2.58794 R31 2.60766 -0.00001 -0.00001 0.00001 -0.00001 2.60765 R32 2.05034 0.00001 0.00001 0.00003 0.00003 2.05037 R33 2.65198 0.00001 0.00002 -0.00001 0.00001 2.65199 R34 2.04392 0.00001 -0.00000 0.00003 0.00003 2.04394 R35 2.76893 -0.00001 -0.00003 -0.00001 -0.00004 2.76889 R36 2.65091 -0.00000 -0.00001 -0.00000 -0.00001 2.65091 R37 2.65211 -0.00001 -0.00002 0.00000 -0.00002 2.65210 R38 2.61660 -0.00001 0.00002 -0.00003 -0.00000 2.61660 R39 2.05032 0.00002 0.00000 0.00005 0.00005 2.05037 R40 2.65208 -0.00000 -0.00001 0.00000 -0.00001 2.65207 R41 2.04904 0.00002 -0.00001 0.00004 0.00003 2.04907 R42 2.65344 -0.00001 0.00000 -0.00002 -0.00002 2.65342 R43 2.69208 0.00002 0.00000 0.00003 0.00004 2.69211 R44 2.61501 0.00000 0.00002 -0.00000 0.00001 2.61502 R45 2.04955 0.00002 -0.00001 0.00004 0.00003 2.04958 R46 2.04918 0.00001 0.00001 0.00002 0.00003 2.04921 A1 1.54885 -0.00001 0.00001 -0.00002 -0.00002 1.54883 A2 1.89651 -0.00001 -0.00001 -0.00002 -0.00003 1.89648 A3 1.78272 -0.00001 0.00005 -0.00006 -0.00001 1.78271 A4 1.77511 -0.00001 0.00009 -0.00011 -0.00002 1.77509 A5 1.91581 0.00001 -0.00005 0.00007 0.00003 1.91583 A6 2.10601 -0.00000 0.00006 -0.00005 0.00001 2.10602 A7 2.25368 -0.00001 -0.00002 -0.00003 -0.00005 2.25363 A8 1.95260 -0.00001 -0.00002 -0.00002 -0.00004 1.95256 A9 2.02150 0.00001 -0.00009 0.00011 0.00002 2.02152 A10 2.14707 -0.00001 0.00003 -0.00005 -0.00002 2.14705 A11 2.11457 -0.00000 0.00006 -0.00006 0.00000 2.11457 A12 1.92951 -0.00000 0.00000 -0.00002 -0.00002 1.92949 A13 2.21888 -0.00001 0.00005 -0.00006 -0.00001 2.21887 A14 2.13480 0.00001 -0.00005 0.00008 0.00003 2.13482 A15 1.94339 0.00001 0.00002 0.00001 0.00003 1.94342 A16 1.88176 -0.00000 -0.00002 0.00005 0.00002 1.88179 A17 1.91149 -0.00001 0.00001 -0.00011 -0.00010 1.91139 A18 1.92836 -0.00001 0.00003 -0.00004 -0.00001 1.92835 A19 1.88676 0.00000 -0.00000 0.00004 0.00004 1.88680 A20 1.91207 0.00000 -0.00004 0.00005 0.00001 1.91208 A21 1.81904 0.00001 -0.00001 0.00006 0.00005 1.81909 A22 1.94329 0.00001 -0.00005 0.00010 0.00006 1.94335 A23 1.95893 -0.00001 -0.00006 0.00009 0.00002 1.95896 A24 1.89932 -0.00001 0.00010 -0.00018 -0.00008 1.89924 A25 1.93071 -0.00001 0.00000 -0.00009 -0.00009 1.93063 A26 1.91034 0.00001 0.00002 0.00001 0.00003 1.91037 A27 2.08998 -0.00001 0.00002 -0.00002 -0.00001 2.08997 A28 2.12230 -0.00000 0.00006 -0.00007 -0.00002 2.12228 A29 2.06463 0.00001 -0.00006 0.00008 0.00002 2.06464 A30 2.07731 -0.00001 0.00002 -0.00004 -0.00001 2.07730 A31 2.12492 0.00001 0.00001 0.00005 0.00006 2.12497 A32 2.07964 -0.00000 -0.00003 -0.00002 -0.00005 2.07959 A33 2.06643 0.00000 -0.00001 0.00001 -0.00000 2.06643 A34 2.08699 -0.00001 0.00002 -0.00003 -0.00001 2.08697 A35 2.12916 0.00001 -0.00001 0.00003 0.00002 2.12918 A36 2.06387 -0.00001 0.00006 -0.00006 -0.00001 2.06386 A37 2.06949 0.00001 -0.00007 0.00010 0.00004 2.06953 A38 2.14917 -0.00001 0.00000 -0.00003 -0.00003 2.14914 A39 2.09768 0.00001 -0.00012 0.00013 0.00002 2.09770 A40 2.05377 0.00001 -0.00004 0.00006 0.00002 2.05379 A41 2.09596 0.00001 -0.00005 0.00006 0.00001 2.09597 A42 2.13181 -0.00002 0.00010 -0.00014 -0.00003 2.13177 A43 2.23317 -0.00003 -0.00001 -0.00004 -0.00004 2.23312 A44 2.04268 0.00002 -0.00000 0.00005 0.00005 2.04273 A45 2.00708 0.00001 0.00001 -0.00001 -0.00000 2.00708 A46 1.96757 0.00001 0.00001 0.00004 0.00005 1.96762 A47 2.18614 -0.00003 -0.00002 -0.00003 -0.00005 2.18609 A48 2.12801 0.00001 0.00001 -0.00001 0.00000 2.12802 A49 1.95285 -0.00000 0.00002 -0.00002 -0.00000 1.95285 A50 2.09813 0.00000 0.00002 0.00002 0.00004 2.09817 A51 2.23216 -0.00000 -0.00004 0.00000 -0.00004 2.23212 A52 2.00271 0.00000 -0.00001 0.00003 0.00001 2.00273 A53 2.09935 -0.00001 0.00004 -0.00004 0.00000 2.09936 A54 2.18110 0.00000 -0.00003 0.00001 -0.00002 2.18108 A55 2.11971 -0.00000 -0.00003 -0.00001 -0.00004 2.11966 A56 2.08568 0.00000 0.00001 0.00002 0.00003 2.08570 A57 2.07780 -0.00000 0.00003 -0.00001 0.00002 2.07782 A58 2.10698 0.00000 -0.00002 0.00000 -0.00002 2.10696 A59 2.10392 -0.00000 -0.00000 -0.00002 -0.00002 2.10389 A60 2.07228 0.00000 0.00002 0.00002 0.00004 2.07232 A61 2.09039 0.00000 -0.00000 0.00002 0.00001 2.09040 A62 2.10067 -0.00000 -0.00000 -0.00000 -0.00000 2.10066 A63 2.09213 -0.00000 0.00001 -0.00001 -0.00001 2.09213 A64 2.09370 -0.00001 0.00001 -0.00002 -0.00000 2.09370 A65 2.09392 0.00000 -0.00001 0.00001 -0.00000 2.09392 A66 2.09556 0.00000 -0.00000 0.00001 0.00001 2.09557 A67 2.09015 0.00000 -0.00001 0.00001 0.00000 2.09015 A68 2.09127 -0.00000 0.00001 -0.00001 -0.00001 2.09126 A69 2.10176 -0.00000 0.00001 -0.00000 0.00001 2.10177 A70 2.10735 -0.00000 -0.00001 -0.00000 -0.00001 2.10734 A71 2.07648 0.00000 0.00002 0.00001 0.00002 2.07650 A72 2.09936 0.00000 -0.00001 -0.00000 -0.00001 2.09934 A73 3.14168 0.00000 0.00002 -0.00001 0.00001 3.14169 A74 3.14211 -0.00002 0.00003 -0.00073 -0.00070 3.14141 D1 -0.01463 -0.00000 -0.00007 0.00006 -0.00000 -0.01463 D2 3.06950 -0.00000 -0.00002 0.00001 -0.00000 3.06950 D3 0.00536 0.00000 0.00007 -0.00007 -0.00000 0.00536 D4 3.13767 0.00000 -0.00017 0.00004 -0.00013 3.13753 D5 -2.98138 -0.00001 0.00034 -0.00062 -0.00027 -2.98165 D6 -0.93664 -0.00002 0.00043 -0.00075 -0.00032 -0.93696 D7 1.21183 -0.00001 0.00038 -0.00059 -0.00022 1.21161 D8 0.00325 -0.00001 -0.00003 -0.00005 -0.00008 0.00317 D9 3.13431 -0.00000 -0.00001 -0.00002 -0.00003 3.13427 D10 -0.01169 0.00000 0.00001 0.00005 0.00006 -0.01163 D11 3.13386 0.00000 0.00002 -0.00004 -0.00001 3.13384 D12 -0.01318 -0.00000 -0.00003 0.00001 -0.00002 -0.01320 D13 -3.03348 -0.00000 -0.00003 0.00007 0.00004 -3.03344 D14 0.00615 0.00001 0.00004 0.00003 0.00007 0.00622 D15 -3.12512 0.00000 0.00002 0.00000 0.00002 -3.12510 D16 0.01654 -0.00000 0.00001 -0.00003 -0.00002 0.01652 D17 -3.12878 0.00000 0.00000 0.00004 0.00005 -3.12874 D18 3.02357 -0.00000 0.00002 -0.00011 -0.00009 3.02349 D19 -0.12175 0.00000 0.00001 -0.00003 -0.00002 -0.12177 D20 1.72707 -0.00000 0.00000 -0.00009 -0.00009 1.72698 D21 -0.39096 -0.00000 -0.00003 -0.00008 -0.00011 -0.39107 D22 -2.47032 0.00000 0.00002 -0.00010 -0.00008 -2.47040 D23 -1.26721 -0.00000 0.00000 -0.00002 -0.00002 -1.26723 D24 2.89794 0.00000 -0.00003 -0.00001 -0.00004 2.89790 D25 0.81858 0.00000 0.00002 -0.00003 -0.00001 0.81857 D26 0.02003 0.00000 0.00005 -0.00004 0.00001 0.02003 D27 -3.06628 0.00000 -0.00000 0.00001 0.00001 -3.06627 D28 -0.01622 0.00000 0.00001 -0.00002 -0.00001 -0.01624 D29 3.13118 0.00000 0.00006 0.00006 0.00012 3.13131 D30 1.18776 0.00000 -0.00007 -0.00006 -0.00013 1.18763 D31 -0.88719 -0.00001 -0.00006 -0.00013 -0.00018 -0.88737 D32 -2.98648 -0.00000 -0.00014 0.00003 -0.00011 -2.98660 D33 -3.00480 0.00001 -0.00006 -0.00002 -0.00009 -3.00488 D34 1.20344 -0.00000 -0.00005 -0.00009 -0.00014 1.20330 D35 -0.89585 -0.00000 -0.00014 0.00007 -0.00007 -0.89593 D36 -0.91267 0.00001 -0.00009 0.00004 -0.00005 -0.91272 D37 -2.98762 0.00000 -0.00008 -0.00002 -0.00011 -2.98772 D38 1.19627 0.00000 -0.00017 0.00013 -0.00004 1.19624 D39 -0.08352 -0.00001 0.00005 -0.00014 -0.00008 -0.08361 D40 -3.10281 -0.00001 -0.00003 -0.00001 -0.00004 -3.10285 D41 1.91180 0.00000 0.00008 -0.00011 -0.00004 1.91176 D42 -1.10749 0.00000 -0.00001 0.00002 0.00001 -1.10748 D43 -2.25954 -0.00001 0.00015 -0.00033 -0.00018 -2.25972 D44 1.00435 -0.00001 0.00007 -0.00020 -0.00013 1.00422 D45 0.20850 -0.00001 -0.00007 -0.00019 -0.00026 0.20824 D46 -2.95900 -0.00000 -0.00016 -0.00003 -0.00019 -2.95918 D47 -1.81510 -0.00001 -0.00003 -0.00026 -0.00029 -1.81538 D48 1.30059 -0.00001 -0.00011 -0.00010 -0.00021 1.30038 D49 2.37539 0.00000 -0.00016 0.00001 -0.00015 2.37524 D50 -0.79210 0.00001 -0.00025 0.00018 -0.00007 -0.79217 D51 -3.04103 0.00000 -0.00009 0.00013 0.00004 -3.04098 D52 0.04486 -0.00000 0.00002 -0.00002 -0.00000 0.04486 D53 -0.01772 0.00000 -0.00000 -0.00001 -0.00001 -0.01773 D54 3.06817 -0.00000 0.00011 -0.00016 -0.00005 3.06811 D55 -0.01061 -0.00000 0.00005 -0.00007 -0.00002 -0.01064 D56 3.06925 -0.00000 0.00014 -0.00022 -0.00008 3.06917 D57 -3.03162 -0.00000 -0.00004 0.00006 0.00002 -3.03159 D58 0.04825 -0.00000 0.00005 -0.00008 -0.00003 0.04822 D59 -3.13995 -0.00000 -0.00007 0.00000 -0.00007 -3.14001 D60 -0.03608 0.00000 -0.00004 0.00008 0.00004 -0.03604 D61 0.05589 0.00000 -0.00017 0.00015 -0.00002 0.05586 D62 -3.12343 0.00000 -0.00015 0.00023 0.00008 -3.12335 D63 -3.11977 -0.00000 0.00006 0.00000 0.00006 -3.11971 D64 0.05944 -0.00000 0.00011 -0.00010 0.00001 0.05945 D65 0.05998 -0.00000 0.00003 -0.00008 -0.00004 0.05994 D66 -3.04399 -0.00000 0.00009 -0.00018 -0.00010 -3.04408 D67 -0.02938 0.00000 0.00002 -0.00001 0.00001 -0.02937 D68 3.07275 0.00000 -0.00004 0.00011 0.00007 3.07282 D69 3.05405 0.00000 0.00003 -0.00006 -0.00003 3.05403 D70 -0.02435 0.00000 -0.00006 0.00009 0.00003 -0.02433 D71 0.03366 -0.00000 -0.00017 0.00018 0.00001 0.03367 D72 3.11280 0.00000 -0.00011 0.00012 0.00001 3.11282 D73 -3.08247 -0.00000 -0.00008 0.00002 -0.00007 -3.08254 D74 -0.00333 -0.00000 -0.00003 -0.00003 -0.00006 -0.00340 D75 0.00485 -0.00000 -0.00006 0.00007 0.00001 0.00486 D76 3.14032 -0.00000 -0.00012 -0.00002 -0.00013 3.14019 D77 -3.12657 -0.00000 0.00020 -0.00005 0.00015 -3.12641 D78 0.00890 -0.00000 0.00014 -0.00013 0.00001 0.00891 D79 -3.08645 0.00000 0.00172 0.00005 0.00177 -3.08468 D80 0.05214 0.00001 0.00168 0.00009 0.00177 0.05391 D81 0.06159 0.00001 0.00178 0.00014 0.00192 0.06351 D82 -3.08301 0.00001 0.00174 0.00018 0.00191 -3.08109 D83 3.14024 0.00000 -0.00002 0.00002 -0.00000 3.14024 D84 0.00425 0.00000 0.00011 0.00001 0.00012 0.00437 D85 0.00164 -0.00000 0.00002 -0.00002 0.00001 0.00164 D86 -3.13435 0.00000 0.00015 -0.00002 0.00013 -3.13423 D87 -3.14040 -0.00000 0.00001 -0.00001 0.00000 -3.14040 D88 0.00159 -0.00000 0.00003 -0.00003 -0.00000 0.00159 D89 -0.00174 0.00000 -0.00003 0.00002 -0.00000 -0.00174 D90 3.14025 -0.00000 -0.00001 0.00000 -0.00001 3.14025 D91 -0.00062 -0.00000 -0.00001 -0.00001 -0.00002 -0.00064 D92 -3.14020 0.00000 0.00003 0.00002 0.00005 -3.14016 D93 3.13547 -0.00000 -0.00014 -0.00000 -0.00014 3.13533 D94 -0.00411 0.00000 -0.00009 0.00002 -0.00007 -0.00418 D95 -0.00032 0.00000 0.00000 0.00003 0.00004 -0.00029 D96 -3.14054 0.00000 0.00002 0.00005 0.00008 -3.14046 D97 3.13927 0.00000 -0.00004 0.00001 -0.00003 3.13924 D98 -0.00094 0.00000 -0.00002 0.00002 0.00001 -0.00094 D99 0.00022 -0.00000 -0.00001 -0.00003 -0.00004 0.00019 D100 -3.14135 -0.00000 -0.00003 -0.00002 -0.00005 -3.14140 D101 3.14044 -0.00000 -0.00003 -0.00005 -0.00008 3.14036 D102 -0.00113 -0.00000 -0.00005 -0.00003 -0.00009 -0.00122 D103 0.00082 0.00000 0.00002 -0.00000 0.00002 0.00084 D104 -3.14118 0.00000 0.00000 0.00002 0.00002 -3.14115 D105 -3.14079 -0.00000 0.00004 -0.00001 0.00003 -3.14076 D106 0.00040 0.00000 0.00002 0.00001 0.00003 0.00043 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006084 0.000006 NO RMS Displacement 0.001011 0.000004 NO Predicted change in Energy=-6.673319D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174743 5.357679 7.774855 2 9 0 0.039503 7.368100 1.069753 3 9 0 2.828552 10.167291 4.824975 4 8 0 2.568981 5.935568 5.052154 5 1 0 1.619541 5.751956 5.046683 6 7 0 4.947154 6.167727 1.653289 7 7 0 4.799635 8.214577 2.636523 8 7 0 4.641357 7.222413 3.555883 9 7 0 1.772450 7.738793 8.786370 10 7 0 0.084326 9.096406 16.080036 11 6 0 4.982933 7.521676 1.522114 12 6 0 4.720633 6.019554 2.947868 13 6 0 4.279027 7.532101 4.918058 14 6 0 2.759277 7.335174 5.156794 15 6 0 1.972322 8.099827 4.047538 16 6 0 1.290875 7.382755 3.062303 17 6 0 0.697268 8.074361 2.015173 18 6 0 0.724692 9.468183 1.939565 19 6 0 1.426870 10.161334 2.905302 20 6 0 2.045446 9.486912 3.924119 21 6 0 2.369578 7.854723 6.483449 22 6 0 2.085695 7.135654 7.626470 23 6 0 1.805685 5.513361 9.415305 24 6 0 1.625854 6.854858 9.786122 25 6 0 1.295611 7.315567 11.137269 26 6 0 1.203161 6.420579 12.213509 27 6 0 0.891612 6.872657 13.484653 28 6 0 0.666088 8.240692 13.701906 29 6 0 0.757255 9.145040 12.631660 30 6 0 1.069418 8.681691 11.365646 31 6 0 0.346622 8.710692 15.008252 32 1 0 5.158694 8.017717 0.577374 33 1 0 4.610952 5.090870 3.488538 34 1 0 1.256709 6.300090 3.066134 35 1 0 0.163541 9.957971 1.144813 36 1 0 2.316749 8.932696 6.594957 37 1 0 1.725133 4.634713 10.040898 38 1 0 1.380000 5.360327 12.065722 39 1 0 0.822981 6.175861 14.312613 40 1 0 0.582702 10.201826 12.802153 41 1 0 1.142441 9.372618 10.533060 42 1 0 4.564487 8.564206 5.112165 43 1 0 4.818445 6.869201 5.598974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318431 0.000000 3 F 5.679932 5.451234 0.000000 4 O 2.811135 4.930509 4.245759 0.000000 5 H 2.811872 4.574321 4.583235 0.967046 0.000000 6 N 6.768753 5.085907 5.526715 4.154743 4.770849 7 N 6.438508 5.082337 3.533777 4.000622 4.688963 8 N 5.230788 5.232507 3.683635 2.861737 3.676425 9 N 2.618150 7.917493 4.765040 4.222611 4.237471 10 N 9.344729 15.109522 11.634173 11.737913 11.630869 11 C 7.187878 4.966459 4.748635 4.561150 5.183329 12 C 5.497221 5.221003 4.930236 3.010761 3.754118 13 C 4.161420 5.727993 3.009447 2.343322 3.202862 14 C 3.332628 4.909395 2.852331 1.416354 1.953894 15 C 4.631764 3.624695 2.368955 2.459526 2.575896 16 C 5.204834 2.352955 3.636634 2.772618 2.589458 17 C 6.537371 1.351028 4.100941 4.159447 3.928639 18 C 7.283508 2.374111 3.638759 5.056577 4.925980 19 C 6.880913 3.618865 2.376950 4.875499 4.905635 20 C 5.647606 4.081736 1.373941 3.762791 3.923192 21 C 2.817964 5.913894 2.882562 2.402399 2.654897 22 C 1.786377 6.872516 4.194168 2.881124 2.964324 23 C 1.688644 8.729702 6.616378 4.449491 4.379091 24 C 2.566714 8.874402 6.085365 4.913759 4.866077 25 C 3.988988 10.145710 7.094173 6.368240 6.296431 26 C 4.666410 11.244341 8.442167 7.306552 7.209981 27 C 6.045112 12.453967 9.465536 8.648626 8.543136 28 C 6.761490 12.677749 9.337448 9.151656 9.056255 29 C 6.319963 11.719657 8.141229 8.428047 8.353947 30 C 5.016431 10.430324 6.934114 7.046280 6.986793 31 C 8.179656 14.006378 10.582098 10.571853 10.469351 32 H 8.233073 5.183682 5.300221 5.573654 6.134656 33 H 4.937491 5.651057 5.543741 2.707039 3.437062 34 H 4.889066 2.570559 4.529841 2.408154 2.086785 35 H 8.316554 2.593926 4.548592 6.101900 5.919045 36 H 3.767369 6.177514 2.217883 3.380330 3.605600 37 H 2.420699 9.528599 7.683281 5.224162 5.118747 38 H 4.363847 11.257860 8.810994 7.136855 7.034035 39 H 6.725992 13.319482 10.486616 9.426683 9.309761 40 H 7.160593 12.081982 8.287364 9.066904 9.001316 41 H 4.979265 9.735951 6.004724 6.624852 6.590686 42 H 4.804437 6.184435 2.380301 3.300816 4.072560 43 H 3.742769 6.603107 3.928886 2.496152 3.433110 6 7 8 9 10 6 N 0.000000 7 N 2.275546 0.000000 8 N 2.196757 1.361861 0.000000 9 N 7.964159 6.871014 5.987926 0.000000 10 N 15.503397 14.273745 13.458558 7.608577 0.000000 11 C 1.360759 1.324998 2.083855 7.945046 15.440506 12 C 1.322574 2.218401 1.350124 6.762815 14.262405 13 C 3.600921 2.437664 1.443160 4.614053 12.026318 14 C 4.292352 3.359788 2.473430 3.782929 11.383080 15 C 4.279611 3.161935 2.852250 4.756766 12.220422 16 C 4.102437 3.631063 3.390437 5.755313 13.185361 17 C 4.672018 4.151525 4.319195 6.864236 14.115263 18 C 5.366949 4.320004 4.795438 7.139140 14.159845 19 C 5.468897 3.903543 4.403798 6.369858 13.285711 20 C 4.959190 3.295800 3.464435 5.174160 12.319286 21 C 5.728900 4.564374 3.759180 2.381900 9.942769 22 C 6.693559 5.781792 4.807142 1.344346 8.905774 23 C 8.399162 7.887470 6.730135 2.312836 7.760150 24 C 8.811705 7.939678 6.931394 1.342511 6.856691 25 C 10.227276 9.238456 8.287346 2.435821 5.391619 26 C 11.207126 10.386131 9.349792 3.715786 4.833412 27 C 12.526992 11.608415 10.619010 4.857976 3.511807 28 C 12.953528 11.812264 10.944470 5.063441 2.593491 29 C 12.122058 10.821708 10.057458 4.218342 3.513758 30 C 10.755777 9.504225 8.710949 2.834780 4.834033 31 C 14.352234 13.158083 12.321383 6.456733 1.168886 32 H 2.150536 2.099470 3.125966 8.884372 16.347640 33 H 2.154250 3.243313 2.132824 6.567771 13.967122 34 H 3.953863 4.049957 3.542086 5.920891 13.362467 35 H 6.124333 5.172813 5.774719 8.118296 14.960263 36 H 6.243730 4.727538 4.191042 2.554203 9.745627 37 H 9.115017 8.780248 7.566768 3.348342 7.685710 38 H 11.036088 10.428347 9.301675 4.070045 5.634872 39 H 13.314179 12.502048 11.462220 5.820963 3.492704 40 H 12.634064 11.183547 10.528204 4.858863 3.494975 41 H 10.178286 8.779033 8.096097 2.473302 5.653746 42 H 4.225324 2.511241 2.056290 4.687916 11.859566 43 H 4.009622 3.253691 2.080947 4.493747 11.714307 11 12 13 14 15 11 C 0.000000 12 C 2.087569 0.000000 13 C 3.468145 2.522789 0.000000 14 C 4.265012 3.233748 1.550940 0.000000 15 C 3.971877 3.618014 2.530021 1.560270 0.000000 16 C 4.002846 3.692513 3.520680 2.558391 1.396156 17 C 4.349195 4.612984 4.642175 3.829891 2.399358 18 C 4.700614 5.373756 5.025249 4.363465 2.805802 19 C 4.639676 5.291978 4.370223 3.851196 2.419098 20 C 4.273244 4.486899 3.130189 2.580508 1.394483 21 C 5.617418 4.625541 2.490086 1.477094 2.480231 22 C 6.768026 5.484332 3.507617 2.567649 3.708266 23 C 8.742465 7.112025 5.515248 4.728980 5.960746 24 C 8.944744 7.552291 5.585341 4.790201 5.882289 25 C 10.300001 8.970881 6.901177 6.157010 7.165004 26 C 11.393201 9.918948 7.995001 7.283900 8.372250 27 C 12.659481 11.243354 9.235583 8.547240 9.577735 28 C 12.942159 11.705645 9.524254 8.844226 9.743352 29 C 11.996403 10.920295 8.631576 7.947158 8.732469 30 C 10.656283 9.553917 7.293459 6.574083 7.396520 31 C 14.310314 13.108282 10.893342 10.235438 11.097446 32 H 1.081426 3.131101 4.455466 5.214802 4.711873 33 H 3.148652 1.080189 2.848388 3.353905 4.040875 34 H 4.214382 3.477277 3.752583 2.774882 2.171246 35 H 5.413357 6.287227 6.087647 5.450955 3.892326 36 H 5.901970 5.250362 2.936697 2.194588 2.702155 37 H 9.566478 7.823163 6.415662 5.675950 6.927372 38 H 11.349899 9.732916 8.013118 7.316809 8.493937 39 H 13.517148 12.015554 10.101550 9.429860 10.506873 40 H 12.400989 11.476968 9.107645 8.450248 9.110034 41 H 9.968576 9.032255 6.689837 5.972401 6.661133 42 H 3.761706 3.344221 1.088303 2.184329 2.840492 43 H 4.132018 2.785647 1.092728 2.157041 3.467248 16 17 18 19 20 16 C 0.000000 17 C 1.388225 0.000000 18 C 2.435182 1.396141 0.000000 19 C 2.786333 2.383298 1.380638 0.000000 20 C 2.395742 2.730743 2.383945 1.369477 0.000000 21 C 3.618093 4.776018 5.094681 4.360308 3.052748 22 C 4.639442 5.856241 6.295547 5.646080 4.386051 23 C 6.642312 7.908809 8.526186 8.007952 6.782309 24 C 6.752824 7.920676 8.319255 7.636626 6.439475 25 C 8.075247 9.173135 9.463480 8.710964 7.570107 26 C 9.202068 10.343935 10.727103 10.034242 8.878391 27 C 10.442461 11.533899 11.834427 11.091644 9.978450 28 C 10.692407 11.687958 11.826362 10.992466 9.952930 29 C 9.744896 10.670508 10.697026 9.802208 8.808949 30 C 8.407246 9.377563 9.465115 8.596193 7.548334 31 C 12.056565 13.013377 13.096080 12.237349 11.240398 32 H 4.640913 4.687729 4.860019 4.892939 4.801203 33 H 4.056763 5.137018 6.055014 6.015659 5.108497 34 H 1.083211 2.136711 3.404264 3.868337 3.393240 35 H 3.402850 2.142517 1.089227 2.176392 3.389396 36 H 3.991789 4.932938 4.949147 3.989359 2.741193 37 H 7.512730 8.792039 9.486565 9.030461 7.814181 38 H 9.228202 10.432911 10.947280 10.342395 9.151897 39 H 11.324531 12.443759 12.803958 12.098571 10.971704 40 H 10.164318 10.995371 10.888260 9.932871 9.026085 41 H 7.732645 8.627749 8.604173 7.673699 6.671325 42 H 4.039096 4.978623 5.062271 4.155201 2.934009 43 H 4.375179 5.592865 6.074931 5.440293 4.164982 21 22 23 24 25 21 C 0.000000 22 C 1.379909 0.000000 23 C 3.794171 2.431084 0.000000 24 C 3.529944 2.225847 1.403374 0.000000 25 C 4.806468 3.603097 2.544264 1.465234 0.000000 26 C 6.020871 4.725582 3.002669 2.501895 1.402799 27 C 7.222582 5.984422 4.386662 3.770751 2.422725 28 C 7.426774 6.336191 5.206915 4.263221 2.798128 29 C 6.485754 5.554666 4.963188 3.754529 2.422809 30 C 5.119584 4.171868 3.792655 2.478273 1.403429 31 C 8.803256 7.745697 6.605516 5.687812 4.222732 32 H 6.533564 7.740227 9.778727 9.931477 11.266224 33 H 4.651036 5.261231 6.570738 7.189021 8.628085 34 H 3.915788 4.709782 6.421237 6.752945 8.134858 35 H 6.147461 7.326120 9.531644 9.297305 10.397743 36 H 1.085011 2.084890 4.461771 3.870178 4.928532 37 H 4.841407 3.494878 1.081609 2.236920 2.928053 38 H 6.193791 4.832881 2.688742 2.736904 2.166127 39 H 8.155143 6.871692 5.038674 4.647017 3.406629 40 H 6.973367 6.200653 5.911694 4.624587 3.407429 41 H 4.495467 3.787084 4.072239 2.670341 2.149416 42 H 2.683545 3.808793 5.952786 5.779560 6.967534 43 H 2.783971 3.413160 5.047713 5.265458 6.578929 26 27 28 29 30 26 C 0.000000 27 C 1.384646 0.000000 28 C 2.411760 1.403417 0.000000 29 C 2.792198 2.430920 1.404130 0.000000 30 C 2.418550 2.791847 2.411486 1.383810 0.000000 31 C 3.713336 2.448825 1.424605 2.450606 3.713739 32 H 12.393415 13.642470 13.873953 12.882133 11.556377 33 H 9.460776 10.813444 11.392814 10.718394 9.353357 34 H 9.148325 10.440625 10.827484 9.992121 8.636492 35 H 11.666619 12.740522 12.683934 11.530872 10.339968 36 H 6.254513 7.330940 7.328866 6.238501 4.937440 37 H 2.860421 4.190775 5.246679 5.290735 4.308474 38 H 1.085010 2.130500 3.388697 3.877131 3.408522 39 H 2.147245 1.084321 2.158960 3.412616 3.876149 40 H 3.876764 3.412418 2.159295 1.084589 2.147384 41 H 3.397372 3.876161 3.398493 2.145759 1.084395 42 H 8.143878 9.297844 9.438529 8.448385 7.164869 43 H 7.551398 8.809310 9.207636 8.433942 7.113004 31 32 33 34 35 31 C 0.000000 32 H 15.227820 0.000000 33 H 12.805915 4.164292 0.000000 34 H 12.216933 4.936563 3.590485 0.000000 35 H 13.920639 5.388704 6.997227 4.273943 0.000000 36 H 8.643739 6.717525 5.447278 4.528453 5.949081 37 H 6.571796 10.620374 7.174222 7.186114 10.484082 38 H 4.577259 12.382341 9.169500 9.049360 11.911522 39 H 2.671367 14.520593 11.518964 11.255525 13.716056 40 H 2.673217 13.234624 11.361871 10.510371 11.667422 41 H 4.593345 10.820431 8.943670 8.075176 9.457276 42 H 10.758457 4.606089 3.834369 4.500428 6.086936 43 H 10.579357 5.162492 2.767573 4.407395 7.144801 36 37 38 39 40 36 H 0.000000 37 H 5.540503 0.000000 38 H 6.600650 2.178426 0.000000 39 H 8.330288 4.629963 2.454360 0.000000 40 H 6.568630 6.318419 4.961665 4.306695 0.000000 41 H 4.132939 4.798906 4.301624 4.960477 2.479854 42 H 2.717864 6.913411 8.292029 10.215249 8.813191 43 H 3.392414 5.855954 7.477862 9.611032 8.996315 41 42 43 41 H 0.000000 42 H 6.461427 0.000000 43 H 6.642688 1.781718 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): 0.3449842 0.0570283 0.0542962 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 2809.4578908245 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.001621 0.000880 -0.000477 Rot= 1.000000 -0.000015 0.000005 0.000060 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2498. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1743 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2498. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2838 1365. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788738 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 0.000006494 -0.000017565 2 9 -0.000009090 -0.000002323 -0.000006583 3 9 -0.000012646 0.000000182 -0.000009979 4 8 0.000015004 0.000046920 -0.000013575 5 1 -0.000017512 -0.000005278 0.000009717 6 7 0.000001507 0.000002016 0.000000340 7 7 -0.000005307 -0.000005161 0.000011077 8 7 0.000009192 0.000013794 -0.000003991 9 7 -0.000003665 -0.000003026 0.000008606 10 7 0.000012341 0.000001914 -0.000006744 11 6 0.000005788 -0.000022160 0.000004609 12 6 -0.000000757 0.000005331 -0.000001869 13 6 0.000008660 0.000005611 -0.000002419 14 6 -0.000009241 -0.000067779 0.000034731 15 6 -0.000013022 0.000057312 -0.000045901 16 6 -0.000007223 -0.000021596 0.000003176 17 6 0.000023746 0.000011718 0.000019211 18 6 0.000000343 -0.000003362 -0.000002495 19 6 -0.000013303 -0.000010709 -0.000020041 20 6 0.000031091 -0.000018541 0.000038183 21 6 0.000010125 0.000006424 -0.000005013 22 6 0.000001817 -0.000003757 -0.000007428 23 6 -0.000008655 -0.000000196 0.000022032 24 6 0.000001333 -0.000000332 -0.000010567 25 6 -0.000002081 -0.000000155 -0.000002984 26 6 -0.000007154 0.000011157 0.000013555 27 6 0.000001343 0.000002521 -0.000013632 28 6 0.000008467 0.000007329 -0.000000910 29 6 0.000002669 -0.000011514 -0.000000268 30 6 -0.000003804 0.000002834 0.000002336 31 6 -0.000030456 0.000003204 0.000007301 32 1 0.000002802 -0.000002048 -0.000001033 33 1 -0.000000183 -0.000007621 -0.000004449 34 1 0.000004336 -0.000000595 -0.000000384 35 1 0.000008328 0.000006662 -0.000002151 36 1 0.000000897 -0.000001011 -0.000000667 37 1 -0.000000767 0.000000353 0.000003709 38 1 -0.000002618 -0.000003042 -0.000002676 39 1 -0.000003704 -0.000000130 0.000004998 40 1 -0.000001347 0.000006934 0.000000226 41 1 0.000000120 0.000001920 -0.000003153 42 1 -0.000002583 -0.000001210 0.000000630 43 1 0.000004871 -0.000009083 0.000002041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067779 RMS 0.000013929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041155 RMS 0.000006572 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -5.81D-08 DEPred=-6.67D-08 R= 8.71D-01 Trust test= 8.71D-01 RLast= 3.89D-03 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00591 0.00970 0.01114 0.01177 Eigenvalues --- 0.01232 0.01522 0.01579 0.01681 0.01779 Eigenvalues --- 0.01801 0.01826 0.02005 0.02040 0.02049 Eigenvalues --- 0.02116 0.02123 0.02127 0.02170 0.02172 Eigenvalues --- 0.02180 0.02192 0.02204 0.02207 0.02213 Eigenvalues --- 0.02231 0.02278 0.02293 0.02316 0.02359 Eigenvalues --- 0.02445 0.02479 0.02482 0.03079 0.03569 Eigenvalues --- 0.05006 0.05225 0.05513 0.06983 0.07286 Eigenvalues --- 0.08352 0.08559 0.09305 0.12616 0.13521 Eigenvalues --- 0.15784 0.15925 0.15988 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16017 0.16041 0.16147 Eigenvalues --- 0.16494 0.17394 0.20635 0.22059 0.22636 Eigenvalues --- 0.22975 0.23328 0.23444 0.23542 0.23773 Eigenvalues --- 0.23988 0.24013 0.24683 0.24935 0.24968 Eigenvalues --- 0.25010 0.25039 0.25604 0.25973 0.26112 Eigenvalues --- 0.26514 0.28149 0.30580 0.32904 0.34138 Eigenvalues --- 0.34354 0.34710 0.34844 0.35050 0.35082 Eigenvalues --- 0.35140 0.35171 0.35288 0.35437 0.35597 Eigenvalues --- 0.35706 0.36105 0.36958 0.38389 0.38847 Eigenvalues --- 0.40208 0.40931 0.41440 0.41853 0.42291 Eigenvalues --- 0.43554 0.44193 0.44425 0.45173 0.45508 Eigenvalues --- 0.45837 0.46446 0.46662 0.46729 0.48787 Eigenvalues --- 0.48873 0.49954 0.50893 0.51140 0.52570 Eigenvalues --- 0.53225 0.53839 0.54493 0.54860 0.56084 Eigenvalues --- 0.59138 0.66176 1.22455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.39309973D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19912 0.13381 -0.45909 0.02721 0.09895 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028041 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37576 -0.00000 0.00001 -0.00005 -0.00004 3.37572 R2 3.19107 0.00002 0.00003 0.00002 0.00005 3.19112 R3 2.55307 0.00001 -0.00000 0.00003 0.00003 2.55310 R4 2.59637 -0.00001 -0.00005 -0.00005 -0.00010 2.59627 R5 1.82745 0.00002 0.00004 -0.00000 0.00004 1.82749 R6 2.67652 -0.00004 -0.00002 -0.00009 -0.00011 2.67641 R7 2.57146 -0.00001 -0.00000 -0.00002 -0.00002 2.57144 R8 2.49930 -0.00001 -0.00001 0.00002 0.00001 2.49931 R9 2.57354 -0.00001 -0.00001 -0.00001 -0.00002 2.57352 R10 2.50388 0.00001 -0.00001 0.00002 0.00001 2.50389 R11 2.55137 0.00001 0.00000 -0.00001 -0.00000 2.55136 R12 2.72718 0.00000 -0.00001 0.00004 0.00003 2.72720 R13 2.54045 0.00001 -0.00001 0.00001 0.00000 2.54045 R14 2.53698 -0.00000 -0.00001 0.00002 0.00001 2.53698 R15 2.20888 -0.00001 -0.00001 -0.00000 -0.00001 2.20887 R16 2.04360 0.00000 0.00002 -0.00000 0.00002 2.04361 R17 2.04126 0.00000 0.00003 -0.00002 0.00002 2.04128 R18 2.93085 0.00001 -0.00004 0.00007 0.00004 2.93089 R19 2.05660 -0.00000 0.00004 -0.00001 0.00002 2.05662 R20 2.06496 0.00001 0.00003 0.00000 0.00003 2.06499 R21 2.94848 0.00003 0.00004 0.00013 0.00017 2.94866 R22 2.79130 -0.00000 0.00001 -0.00007 -0.00006 2.79125 R23 2.63835 0.00000 0.00002 -0.00000 0.00001 2.63837 R24 2.63519 -0.00002 -0.00002 -0.00004 -0.00005 2.63514 R25 2.62337 -0.00001 -0.00000 -0.00001 -0.00001 2.62335 R26 2.04697 0.00000 0.00002 -0.00002 0.00000 2.04698 R27 2.63832 -0.00001 -0.00001 -0.00001 -0.00002 2.63830 R28 2.60903 -0.00001 -0.00003 -0.00000 -0.00003 2.60900 R29 2.05834 0.00000 0.00002 -0.00001 0.00001 2.05835 R30 2.58794 0.00001 0.00003 0.00003 0.00006 2.58800 R31 2.60765 0.00000 0.00001 0.00000 0.00001 2.60766 R32 2.05037 -0.00000 0.00002 -0.00001 0.00001 2.05038 R33 2.65199 -0.00000 -0.00000 -0.00000 -0.00000 2.65199 R34 2.04394 0.00000 0.00002 -0.00001 0.00001 2.04396 R35 2.76889 0.00001 -0.00002 0.00002 -0.00000 2.76889 R36 2.65091 0.00000 -0.00001 0.00001 0.00000 2.65091 R37 2.65210 -0.00000 -0.00000 -0.00001 -0.00001 2.65209 R38 2.61660 -0.00001 -0.00001 -0.00000 -0.00001 2.61659 R39 2.05037 0.00000 0.00004 -0.00001 0.00003 2.05040 R40 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.04907 0.00001 0.00003 -0.00000 0.00002 2.04909 R42 2.65342 -0.00000 -0.00001 -0.00000 -0.00002 2.65341 R43 2.69211 0.00001 0.00002 0.00000 0.00002 2.69214 R44 2.61502 -0.00000 0.00000 0.00001 0.00001 2.61503 R45 2.04958 0.00001 0.00003 -0.00001 0.00002 2.04960 R46 2.04921 0.00000 0.00002 -0.00001 0.00001 2.04922 A1 1.54883 0.00000 -0.00001 0.00002 0.00001 1.54884 A2 1.89648 0.00000 -0.00003 0.00005 0.00001 1.89649 A3 1.78271 -0.00000 -0.00000 -0.00001 -0.00001 1.78270 A4 1.77509 -0.00000 -0.00004 0.00004 -0.00000 1.77509 A5 1.91583 -0.00000 0.00004 -0.00004 -0.00000 1.91583 A6 2.10602 0.00000 -0.00003 0.00005 0.00002 2.10605 A7 2.25363 0.00000 -0.00002 -0.00000 -0.00003 2.25361 A8 1.95256 0.00001 -0.00001 0.00001 -0.00000 1.95256 A9 2.02152 0.00000 0.00003 -0.00002 0.00001 2.02153 A10 2.14705 -0.00000 -0.00002 0.00000 -0.00001 2.14703 A11 2.11457 -0.00000 -0.00001 0.00002 0.00000 2.11458 A12 1.92949 0.00000 -0.00003 0.00004 0.00001 1.92950 A13 2.21887 -0.00001 -0.00002 -0.00004 -0.00005 2.21881 A14 2.13482 0.00001 0.00004 0.00000 0.00004 2.13487 A15 1.94342 0.00001 -0.00002 0.00009 0.00008 1.94350 A16 1.88179 -0.00000 0.00004 -0.00004 -0.00000 1.88179 A17 1.91139 -0.00001 -0.00007 -0.00001 -0.00007 1.91132 A18 1.92835 -0.00001 -0.00002 -0.00002 -0.00004 1.92832 A19 1.88680 -0.00000 0.00004 -0.00002 0.00002 1.88682 A20 1.91208 0.00000 0.00003 -0.00002 0.00001 1.91209 A21 1.81909 0.00001 -0.00000 0.00008 0.00007 1.81917 A22 1.94335 -0.00001 -0.00001 -0.00000 -0.00001 1.94334 A23 1.95896 0.00000 0.00013 -0.00008 0.00006 1.95902 A24 1.89924 -0.00000 -0.00009 -0.00001 -0.00010 1.89914 A25 1.93063 -0.00001 -0.00005 -0.00003 -0.00008 1.93055 A26 1.91037 0.00001 0.00001 0.00004 0.00005 1.91042 A27 2.08997 -0.00003 -0.00003 -0.00008 -0.00011 2.08986 A28 2.12228 0.00001 -0.00001 0.00004 0.00003 2.12231 A29 2.06464 0.00001 0.00003 0.00005 0.00008 2.06473 A30 2.07730 -0.00001 -0.00002 -0.00002 -0.00003 2.07726 A31 2.12497 0.00000 0.00003 -0.00001 0.00002 2.12499 A32 2.07959 0.00001 -0.00001 0.00003 0.00001 2.07960 A33 2.06643 0.00000 0.00000 -0.00000 0.00000 2.06643 A34 2.08697 -0.00001 -0.00002 -0.00001 -0.00002 2.08695 A35 2.12918 0.00000 0.00002 0.00000 0.00002 2.12920 A36 2.06386 -0.00000 -0.00002 -0.00001 -0.00003 2.06383 A37 2.06953 0.00001 0.00004 0.00003 0.00007 2.06960 A38 2.14914 -0.00000 -0.00002 -0.00002 -0.00004 2.14910 A39 2.09770 0.00001 0.00005 0.00002 0.00007 2.09777 A40 2.05379 0.00002 0.00003 0.00006 0.00009 2.05388 A41 2.09597 -0.00000 0.00002 -0.00001 0.00001 2.09598 A42 2.13177 -0.00002 -0.00006 -0.00005 -0.00011 2.13167 A43 2.23312 -0.00000 0.00006 -0.00009 -0.00003 2.23309 A44 2.04273 0.00000 -0.00001 0.00004 0.00003 2.04276 A45 2.00708 0.00000 -0.00005 0.00005 -0.00000 2.00708 A46 1.96762 -0.00001 0.00002 -0.00001 0.00001 1.96762 A47 2.18609 0.00000 0.00003 -0.00005 -0.00003 2.18606 A48 2.12802 0.00000 -0.00005 0.00007 0.00002 2.12803 A49 1.95285 -0.00001 -0.00001 -0.00002 -0.00002 1.95282 A50 2.09817 0.00001 0.00002 0.00000 0.00002 2.09819 A51 2.23212 0.00000 -0.00001 0.00002 0.00001 2.23213 A52 2.00273 0.00000 0.00002 -0.00001 0.00001 2.00274 A53 2.09936 -0.00000 -0.00002 0.00001 -0.00001 2.09934 A54 2.18108 -0.00000 0.00000 -0.00000 0.00000 2.18109 A55 2.11966 0.00000 -0.00002 0.00001 -0.00001 2.11966 A56 2.08570 0.00000 0.00001 -0.00000 0.00001 2.08571 A57 2.07782 -0.00000 0.00000 -0.00001 -0.00001 2.07781 A58 2.10696 0.00000 -0.00001 0.00001 0.00001 2.10697 A59 2.10389 -0.00000 -0.00001 -0.00001 -0.00002 2.10387 A60 2.07232 0.00000 0.00002 -0.00000 0.00002 2.07233 A61 2.09040 0.00000 0.00001 -0.00001 0.00001 2.09040 A62 2.10066 0.00000 -0.00000 0.00001 0.00000 2.10066 A63 2.09213 -0.00000 -0.00001 -0.00000 -0.00001 2.09212 A64 2.09370 -0.00000 -0.00001 -0.00000 -0.00001 2.09369 A65 2.09392 0.00000 0.00000 0.00000 0.00001 2.09392 A66 2.09557 0.00000 0.00001 0.00000 0.00001 2.09557 A67 2.09015 0.00000 0.00001 0.00001 0.00001 2.09016 A68 2.09126 -0.00000 -0.00001 0.00000 -0.00001 2.09126 A69 2.10177 -0.00000 0.00000 -0.00001 -0.00000 2.10176 A70 2.10734 -0.00000 -0.00000 0.00000 -0.00000 2.10734 A71 2.07650 -0.00000 0.00001 0.00000 0.00001 2.07651 A72 2.09934 0.00000 -0.00000 -0.00001 -0.00001 2.09934 A73 3.14169 0.00000 0.00005 -0.00003 0.00001 3.14170 A74 3.14141 0.00002 0.00005 0.00070 0.00075 3.14216 D1 -0.01463 -0.00000 -0.00000 -0.00005 -0.00006 -0.01469 D2 3.06950 -0.00000 -0.00010 0.00006 -0.00004 3.06946 D3 0.00536 0.00000 0.00001 0.00005 0.00006 0.00542 D4 3.13753 0.00000 -0.00002 0.00007 0.00005 3.13758 D5 -2.98165 -0.00001 -0.00010 -0.00054 -0.00064 -2.98229 D6 -0.93696 -0.00001 -0.00021 -0.00051 -0.00072 -0.93767 D7 1.21161 -0.00000 -0.00011 -0.00051 -0.00062 1.21099 D8 0.00317 -0.00000 0.00003 -0.00010 -0.00007 0.00310 D9 3.13427 0.00000 -0.00003 0.00003 0.00000 3.13428 D10 -0.01163 -0.00000 -0.00002 0.00004 0.00002 -0.01161 D11 3.13384 0.00000 -0.00005 0.00007 0.00002 3.13386 D12 -0.01320 -0.00000 0.00002 -0.00009 -0.00007 -0.01327 D13 -3.03344 -0.00000 0.00006 -0.00010 -0.00004 -3.03348 D14 0.00622 0.00000 -0.00003 0.00012 0.00009 0.00630 D15 -3.12510 0.00000 0.00003 -0.00001 0.00002 -3.12508 D16 0.01652 0.00000 0.00000 0.00003 0.00004 0.01655 D17 -3.12874 0.00000 0.00003 0.00000 0.00003 -3.12870 D18 3.02349 0.00000 -0.00005 0.00006 0.00001 3.02350 D19 -0.12177 0.00000 -0.00002 0.00003 0.00001 -0.12176 D20 1.72698 -0.00000 -0.00006 0.00002 -0.00005 1.72694 D21 -0.39107 0.00000 -0.00005 0.00000 -0.00005 -0.39111 D22 -2.47040 0.00000 -0.00007 0.00005 -0.00002 -2.47042 D23 -1.26723 -0.00000 -0.00001 -0.00001 -0.00002 -1.26725 D24 2.89790 0.00000 0.00000 -0.00002 -0.00002 2.89789 D25 0.81857 0.00000 -0.00002 0.00003 0.00001 0.81858 D26 0.02003 0.00000 -0.00001 0.00004 0.00003 0.02007 D27 -3.06627 0.00000 0.00009 -0.00007 0.00002 -3.06626 D28 -0.01624 0.00000 0.00001 0.00000 0.00002 -0.01622 D29 3.13131 0.00000 0.00006 -0.00001 0.00004 3.13135 D30 1.18763 -0.00000 0.00001 0.00004 0.00005 1.18768 D31 -0.88737 0.00000 0.00007 0.00001 0.00008 -0.88730 D32 -2.98660 0.00000 0.00015 -0.00002 0.00013 -2.98647 D33 -3.00488 -0.00000 0.00003 0.00005 0.00008 -3.00480 D34 1.20330 0.00000 0.00009 0.00001 0.00010 1.20340 D35 -0.89593 0.00000 0.00017 -0.00001 0.00015 -0.89577 D36 -0.91272 -0.00000 0.00008 0.00001 0.00009 -0.91264 D37 -2.98772 0.00000 0.00014 -0.00003 0.00011 -2.98762 D38 1.19624 0.00000 0.00021 -0.00005 0.00016 1.19640 D39 -0.08361 -0.00000 -0.00009 0.00008 -0.00001 -0.08361 D40 -3.10285 -0.00000 -0.00005 0.00003 -0.00003 -3.10288 D41 1.91176 0.00000 -0.00016 0.00017 0.00002 1.91178 D42 -1.10748 -0.00000 -0.00012 0.00011 -0.00001 -1.10748 D43 -2.25972 -0.00000 -0.00026 0.00015 -0.00011 -2.25983 D44 1.00422 -0.00000 -0.00023 0.00010 -0.00013 1.00409 D45 0.20824 0.00000 0.00000 -0.00010 -0.00010 0.20814 D46 -2.95918 0.00000 0.00002 -0.00001 0.00000 -2.95918 D47 -1.81538 -0.00000 -0.00005 -0.00013 -0.00018 -1.81556 D48 1.30038 -0.00000 -0.00003 -0.00004 -0.00008 1.30031 D49 2.37524 -0.00000 0.00009 -0.00013 -0.00004 2.37521 D50 -0.79217 0.00000 0.00010 -0.00004 0.00007 -0.79211 D51 -3.04098 0.00000 0.00005 0.00002 0.00007 -3.04091 D52 0.04486 -0.00000 -0.00004 0.00005 0.00001 0.04486 D53 -0.01773 0.00000 0.00001 0.00008 0.00009 -0.01764 D54 3.06811 0.00000 -0.00008 0.00010 0.00002 3.06814 D55 -0.01064 -0.00001 -0.00007 -0.00007 -0.00014 -0.01078 D56 3.06917 -0.00000 -0.00009 -0.00002 -0.00011 3.06906 D57 -3.03159 -0.00000 -0.00003 -0.00012 -0.00015 -3.03174 D58 0.04822 -0.00000 -0.00005 -0.00007 -0.00012 0.04810 D59 -3.14001 0.00000 -0.00008 0.00012 0.00004 -3.13997 D60 -0.03604 -0.00000 0.00004 -0.00003 0.00001 -0.03603 D61 0.05586 0.00000 -0.00000 0.00010 0.00010 0.05596 D62 -3.12335 0.00000 0.00013 -0.00005 0.00008 -3.12328 D63 -3.11971 -0.00000 0.00007 -0.00019 -0.00012 -3.11983 D64 0.05945 -0.00000 0.00002 -0.00017 -0.00015 0.05930 D65 0.05994 -0.00000 -0.00006 -0.00004 -0.00009 0.05984 D66 -3.04408 -0.00000 -0.00011 -0.00002 -0.00013 -3.04421 D67 -0.02937 0.00000 0.00002 0.00005 0.00007 -0.02931 D68 3.07282 0.00000 0.00007 0.00003 0.00010 3.07292 D69 3.05403 0.00000 0.00002 0.00006 0.00008 3.05410 D70 -0.02433 -0.00000 0.00004 0.00000 0.00004 -0.02429 D71 0.03367 0.00000 0.00011 0.00002 0.00012 0.03380 D72 3.11282 0.00000 0.00000 0.00014 0.00014 3.11296 D73 -3.08254 0.00000 0.00009 -0.00007 0.00002 -3.08252 D74 -0.00340 0.00000 -0.00001 0.00006 0.00004 -0.00335 D75 0.00486 -0.00000 -0.00002 -0.00004 -0.00006 0.00480 D76 3.14019 -0.00000 -0.00006 -0.00003 -0.00009 3.14010 D77 -3.12641 -0.00000 0.00001 -0.00006 -0.00005 -3.12646 D78 0.00891 -0.00000 -0.00003 -0.00005 -0.00008 0.00883 D79 -3.08468 0.00000 0.00038 0.00002 0.00040 -3.08428 D80 0.05391 0.00000 0.00039 0.00001 0.00040 0.05431 D81 0.06351 0.00000 0.00042 0.00001 0.00043 0.06394 D82 -3.08109 0.00000 0.00044 -0.00001 0.00043 -3.08066 D83 3.14024 -0.00000 0.00001 -0.00001 -0.00001 3.14023 D84 0.00437 -0.00000 0.00003 -0.00002 0.00001 0.00438 D85 0.00164 -0.00000 -0.00001 -0.00000 -0.00001 0.00163 D86 -3.13423 -0.00000 0.00002 -0.00001 0.00001 -3.13422 D87 -3.14040 0.00000 -0.00000 0.00001 0.00001 -3.14039 D88 0.00159 0.00000 -0.00001 0.00001 -0.00000 0.00159 D89 -0.00174 0.00000 0.00001 -0.00000 0.00001 -0.00173 D90 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D91 -0.00064 0.00000 -0.00000 0.00001 0.00001 -0.00063 D92 -3.14016 -0.00000 0.00002 -0.00001 0.00001 -3.14015 D93 3.13533 0.00000 -0.00003 0.00002 -0.00000 3.13533 D94 -0.00418 -0.00000 -0.00001 0.00000 -0.00001 -0.00419 D95 -0.00029 -0.00000 0.00001 -0.00002 -0.00001 -0.00030 D96 -3.14046 -0.00000 0.00001 -0.00003 -0.00002 -3.14049 D97 3.13924 -0.00000 -0.00001 -0.00000 -0.00001 3.13923 D98 -0.00094 -0.00000 -0.00001 -0.00001 -0.00002 -0.00096 D99 0.00019 0.00000 -0.00000 0.00002 0.00001 0.00020 D100 -3.14140 0.00000 -0.00001 0.00000 -0.00001 -3.14141 D101 3.14036 0.00000 -0.00001 0.00003 0.00002 3.14038 D102 -0.00122 0.00000 -0.00001 0.00001 -0.00000 -0.00122 D103 0.00084 -0.00000 -0.00001 -0.00001 -0.00001 0.00083 D104 -3.14115 -0.00000 0.00001 -0.00001 -0.00000 -3.14116 D105 -3.14076 0.00000 0.00000 0.00001 0.00001 -3.14075 D106 0.00043 0.00000 0.00001 0.00001 0.00002 0.00045 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001492 0.000006 NO RMS Displacement 0.000280 0.000004 NO Predicted change in Energy=-3.611305D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174566 5.357678 7.774839 2 9 0 0.039543 7.368153 1.069721 3 9 0 2.828521 10.167352 4.825022 4 8 0 2.568732 5.935562 5.052172 5 1 0 1.619255 5.752012 5.047338 6 7 0 4.947075 6.167839 1.653118 7 7 0 4.799591 8.214609 2.636534 8 7 0 4.641305 7.222381 3.555808 9 7 0 1.772532 7.738793 8.786430 10 7 0 0.084828 9.096495 16.080178 11 6 0 4.982934 7.521788 1.522076 12 6 0 4.720533 6.019573 2.947688 13 6 0 4.278977 7.531933 4.918029 14 6 0 2.759211 7.335081 5.156847 15 6 0 1.972323 8.099901 4.047529 16 6 0 1.290846 7.382798 3.062325 17 6 0 0.697391 8.074400 2.015115 18 6 0 0.725001 9.468199 1.939374 19 6 0 1.427128 10.161317 2.905151 20 6 0 2.045574 9.486951 3.924126 21 6 0 2.369716 7.854700 6.483502 22 6 0 2.085732 7.135649 7.626519 23 6 0 1.805575 5.513340 9.415333 24 6 0 1.625845 6.854845 9.786161 25 6 0 1.295578 7.315564 11.137295 26 6 0 1.203495 6.420630 12.213615 27 6 0 0.891927 6.872704 13.484749 28 6 0 0.665994 8.240681 13.701928 29 6 0 0.756792 9.144968 12.631611 30 6 0 1.068979 8.681629 11.365595 31 6 0 0.346475 8.710680 15.008276 32 1 0 5.158732 8.017901 0.577372 33 1 0 4.610814 5.090814 3.488239 34 1 0 1.256596 6.300134 3.066216 35 1 0 0.164070 9.958050 1.144494 36 1 0 2.317045 8.932683 6.595030 37 1 0 1.724980 4.634684 10.040922 38 1 0 1.380661 5.360413 12.065871 39 1 0 0.823590 6.175942 14.312779 40 1 0 0.581913 10.201722 12.802043 41 1 0 1.141712 9.372534 10.532955 42 1 0 4.564490 8.564012 5.112257 43 1 0 4.818421 6.868901 5.598820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318397 0.000000 3 F 5.679968 5.451256 0.000000 4 O 2.811091 4.930419 4.245838 0.000000 5 H 2.811251 4.574805 4.583337 0.967069 0.000000 6 N 6.768946 5.085762 5.526784 4.155001 4.771585 7 N 6.438555 5.082268 3.533808 4.000762 4.689446 8 N 5.230883 5.232407 3.683741 2.861917 3.676879 9 N 2.618140 7.917589 4.765057 4.222589 4.236933 10 N 9.344753 15.109700 11.634136 11.737895 11.630287 11 C 7.188000 4.966422 4.748679 4.561366 5.184006 12 C 5.497402 5.220833 4.930331 3.011006 3.754736 13 C 4.161406 5.727923 3.009636 2.343360 3.202962 14 C 3.332538 4.909408 2.852485 1.416296 1.953868 15 C 4.631795 3.624698 2.368950 2.459548 2.576210 16 C 5.204792 2.352965 3.636658 2.772540 2.589902 17 C 6.537357 1.351044 4.100943 4.159358 3.929083 18 C 7.283562 2.374098 3.638760 5.056519 4.926376 19 C 6.880950 3.618834 2.376939 4.875445 4.905900 20 C 5.647613 4.081800 1.373887 3.762785 3.923408 21 C 2.817934 5.914005 2.882606 2.402374 2.654629 22 C 1.786357 6.872594 4.194204 2.881104 2.963820 23 C 1.688669 8.729744 6.616434 4.449477 4.378476 24 C 2.566713 8.874467 6.085395 4.913732 4.865462 25 C 3.988991 10.145760 7.094181 6.368206 6.295796 26 C 4.666431 11.244509 8.442153 7.306534 7.209399 27 C 6.045125 12.454114 9.465515 8.648599 8.542532 28 C 6.761500 12.677792 9.337454 9.151627 9.055612 29 C 6.319959 11.719591 8.141263 8.428008 8.353274 30 C 5.016423 10.430244 6.934152 7.046237 6.986117 31 C 8.179679 14.006424 10.582113 10.571836 10.468714 32 H 8.233199 5.183693 5.300241 5.573874 6.135369 33 H 4.937758 5.650842 5.543897 2.707320 3.437644 34 H 4.888969 2.570579 4.529870 2.408035 2.087296 35 H 8.316669 2.593967 4.548558 6.101865 5.919502 36 H 3.767348 6.177687 2.217869 3.380310 3.605403 37 H 2.420739 9.528641 7.683348 5.224158 5.118152 38 H 4.363857 11.258106 8.810951 7.136826 7.033498 39 H 6.726020 13.319710 10.486593 9.426672 9.309199 40 H 7.160593 12.081833 8.287419 9.066868 9.000637 41 H 4.979263 9.735765 6.004795 6.624813 6.590009 42 H 4.804337 6.184442 2.380503 3.300820 4.072588 43 H 3.742836 6.603004 3.929153 2.496206 3.433109 6 7 8 9 10 6 N 0.000000 7 N 2.275550 0.000000 8 N 2.196766 1.361850 0.000000 9 N 7.964280 6.871005 5.987984 0.000000 10 N 15.503500 14.273692 13.458589 7.608578 0.000000 11 C 1.360748 1.325002 2.083847 7.945099 15.440514 12 C 1.322579 2.218390 1.350124 6.762938 14.262520 13 C 3.600937 2.437684 1.443173 4.614064 12.026318 14 C 4.292472 3.359866 2.473521 3.782907 11.383060 15 C 4.279627 3.161884 2.852244 4.756837 12.220494 16 C 4.102438 3.631047 3.390403 5.755356 13.185436 17 C 4.671812 4.151369 4.319042 6.864347 14.115449 18 C 5.366584 4.319700 4.795205 7.139351 14.160166 19 C 5.468590 3.903246 4.403593 6.370037 13.285968 20 C 4.959102 3.295658 3.464355 5.174225 12.319358 21 C 5.728951 4.564317 3.759167 2.381919 9.942784 22 C 6.693688 5.781794 4.807199 1.344347 8.905778 23 C 8.399366 7.887528 6.730246 2.312845 7.760163 24 C 8.811862 7.939697 6.931477 1.342514 6.856703 25 C 10.227430 9.238470 8.287432 2.435811 5.391634 26 C 11.207247 10.386085 9.349812 3.715772 4.833422 27 C 12.527112 11.608373 10.619039 4.857960 3.511824 28 C 12.953692 11.812293 10.944578 5.063442 2.593500 29 C 12.122255 10.821800 10.057633 4.218350 3.513759 30 C 10.755974 9.504319 8.711125 2.834787 4.834042 31 C 14.352415 13.158128 12.321511 6.456747 1.168882 32 H 2.150525 2.099482 3.125966 8.884418 16.347625 33 H 2.154234 3.243322 2.132856 6.567987 13.967352 34 H 3.953982 4.050019 3.542103 5.920876 13.362480 35 H 6.123849 5.172410 5.774421 8.118585 14.960722 36 H 6.243709 4.727405 4.190965 2.554232 9.745648 37 H 9.115246 8.780322 7.566891 3.348359 7.685731 38 H 11.036153 10.428227 9.301608 4.070011 5.634904 39 H 13.314285 12.501977 11.462216 5.820956 3.492720 40 H 12.634294 11.183694 10.528438 4.858883 3.494966 41 H 10.178524 8.779199 8.096351 2.473337 5.653749 42 H 4.225358 2.511286 2.056309 4.687810 11.859435 43 H 4.009564 3.253678 2.080918 4.493886 11.714433 11 12 13 14 15 11 C 0.000000 12 C 2.087552 0.000000 13 C 3.468162 2.522785 0.000000 14 C 4.265134 3.233841 1.550960 0.000000 15 C 3.971889 3.618020 2.530022 1.560362 0.000000 16 C 4.002899 3.692463 3.520626 2.558397 1.396164 17 C 4.349063 4.612773 4.642083 3.829905 2.399334 18 C 4.700282 5.373453 5.025163 4.363523 2.805774 19 C 4.639371 5.291726 4.370169 3.851258 2.419029 20 C 4.273148 4.486820 3.130181 2.580586 1.394454 21 C 5.617427 4.625582 2.490013 1.477065 2.480325 22 C 6.768095 5.484456 3.507604 2.567611 3.708344 23 C 8.742595 7.112220 5.515268 4.728938 5.960824 24 C 8.944828 7.552448 5.585362 4.790165 5.882356 25 C 10.300076 8.971041 6.901215 6.156977 7.165051 26 C 11.393231 9.919063 7.994947 7.283848 8.372337 27 C 12.659509 11.243473 9.235550 8.547192 9.577807 28 C 12.942240 11.705823 9.524330 8.844211 9.743395 29 C 11.996531 10.920517 8.631745 7.947167 8.732477 30 C 10.656413 9.554137 7.293628 6.574087 7.396522 31 C 14.310409 13.108479 10.893444 10.235440 11.097496 32 H 1.081434 3.131092 4.455495 5.214934 4.711891 33 H 3.148635 1.080198 2.848416 3.354016 4.040921 34 H 4.214546 3.477301 3.752509 2.774834 2.171267 35 H 5.412891 6.286848 6.087533 5.451027 3.892313 36 H 5.901902 5.250340 2.936599 2.194587 2.702244 37 H 9.566627 7.823376 6.415683 5.675910 6.927457 38 H 11.349869 9.732959 8.012952 7.316715 8.494038 39 H 13.517156 12.015652 10.101472 9.429809 10.506977 40 H 12.401157 11.477232 9.107895 8.450283 9.110018 41 H 9.968760 9.032529 6.690116 5.972441 6.661101 42 H 3.761744 3.344230 1.088315 2.184329 2.840488 43 H 4.131969 2.785577 1.092743 2.157084 3.467295 16 17 18 19 20 16 C 0.000000 17 C 1.388218 0.000000 18 C 2.435179 1.396129 0.000000 19 C 2.786296 2.383255 1.380623 0.000000 20 C 2.395782 2.730791 2.384010 1.369508 0.000000 21 C 3.618163 4.776130 5.094857 4.360453 3.052822 22 C 4.639482 5.856329 6.295713 5.646215 4.386109 23 C 6.642328 7.908875 8.526342 8.008082 6.782370 24 C 6.752845 7.920763 8.319447 7.636789 6.439535 25 C 8.075251 9.173212 9.463675 8.711132 7.570154 26 C 9.202147 10.344104 10.727379 10.034454 8.878461 27 C 10.442521 11.534054 11.834700 11.091858 9.978512 28 C 10.692406 11.688038 11.826579 10.992660 9.952982 29 C 9.744829 10.670502 10.697168 9.802364 8.808985 30 C 8.407168 9.377541 9.465234 8.596329 7.548360 31 C 12.056569 13.013463 13.096310 12.237558 11.240460 32 H 4.641001 4.687629 4.859670 4.892612 4.801107 33 H 4.056696 5.136804 6.054752 6.015467 5.108471 34 H 1.083213 2.136713 3.404262 3.868302 3.393273 35 H 3.402884 2.142557 1.089234 2.176360 3.389445 36 H 3.991896 4.933107 4.949395 3.989574 2.741284 37 H 7.512750 8.792107 9.486722 9.030593 7.814248 38 H 9.228323 10.433133 10.947591 10.342613 9.151964 39 H 11.324643 12.443978 12.804289 12.098820 10.971788 40 H 10.164203 10.995301 10.888348 9.933001 9.026108 41 H 7.732503 8.627640 8.604210 7.673789 6.671333 42 H 4.039088 4.978600 5.062254 4.155206 2.934010 43 H 4.375121 5.592768 6.074865 5.440287 4.165029 21 22 23 24 25 21 C 0.000000 22 C 1.379916 0.000000 23 C 3.794186 2.431096 0.000000 24 C 3.529959 2.225848 1.403371 0.000000 25 C 4.806478 3.603091 2.544261 1.465232 0.000000 26 C 6.020866 4.725574 3.002676 2.501891 1.402801 27 C 7.222578 5.984410 4.386658 3.770744 2.422725 28 C 7.426798 6.336194 5.206912 4.263226 2.798135 29 C 6.485797 5.554673 4.963176 3.754532 2.422806 30 C 5.119625 4.171874 3.792645 2.478277 1.403425 31 C 8.803294 7.745714 6.605526 5.687830 4.222753 32 H 6.533576 7.740295 9.778856 9.931555 11.266287 33 H 4.651148 5.261439 6.571021 7.189273 8.628346 34 H 3.915808 4.709768 6.421192 6.752903 8.134798 35 H 6.147679 7.326348 9.531880 9.297584 10.398034 36 H 1.085017 2.084900 4.461795 3.870205 4.928554 37 H 4.841427 3.494897 1.081616 2.236927 2.928060 38 H 6.193750 4.832850 2.688735 2.736882 2.166127 39 H 8.155140 6.871689 5.038682 4.647020 3.406641 40 H 6.973430 6.200672 5.911691 4.624601 3.407435 41 H 4.495541 3.787110 4.072244 2.670365 2.149425 42 H 2.683369 3.808671 5.952703 5.779469 6.967460 43 H 2.783993 3.413254 5.047826 5.265601 6.579106 26 27 28 29 30 26 C 0.000000 27 C 1.384639 0.000000 28 C 2.411756 1.403416 0.000000 29 C 2.792182 2.430904 1.404122 0.000000 30 C 2.418543 2.791840 2.411490 1.383814 0.000000 31 C 3.713346 2.448839 1.424618 2.450613 3.713756 32 H 12.393439 13.642488 13.874015 12.882237 11.556486 33 H 9.460994 10.813669 11.393099 10.718717 9.353677 34 H 9.148347 10.440625 10.827415 9.991980 8.636342 35 H 11.667012 12.740919 12.684259 11.531100 10.340165 36 H 6.254511 7.330942 7.328905 6.238571 4.937508 37 H 2.860445 4.190782 5.246678 5.290720 4.308464 38 H 1.085024 2.130515 3.388713 3.877129 3.408520 39 H 2.147251 1.084334 2.158963 3.412610 3.876155 40 H 3.876760 3.412413 2.159293 1.084601 2.147394 41 H 3.397377 3.876162 3.398498 2.145765 1.084403 42 H 8.143689 9.297681 9.438499 8.448477 7.164961 43 H 7.551434 8.809384 9.207866 8.434302 7.113367 31 32 33 34 35 31 C 0.000000 32 H 15.227894 0.000000 33 H 12.806220 4.164277 0.000000 34 H 12.216868 4.936774 3.590450 0.000000 35 H 13.920979 5.388177 6.996903 4.273988 0.000000 36 H 8.643793 6.717456 5.447337 4.528509 5.949371 37 H 6.571806 10.620527 7.174520 7.186072 10.484325 38 H 4.577289 12.382313 9.169642 9.049434 11.911961 39 H 2.671376 14.520594 11.519167 11.255580 13.716523 40 H 2.673220 13.234763 11.362234 10.510182 11.667580 41 H 4.593360 10.820588 8.944038 8.074963 9.457368 42 H 10.758456 4.606142 3.834408 4.500399 6.086885 43 H 10.579618 5.162456 2.767534 4.407286 7.144707 36 37 38 39 40 36 H 0.000000 37 H 5.540533 0.000000 38 H 6.600609 2.178453 0.000000 39 H 8.330287 4.629983 2.454385 0.000000 40 H 6.568726 6.318410 4.961675 4.306697 0.000000 41 H 4.133054 4.798908 4.301633 4.960491 2.479857 42 H 2.717635 6.913333 8.291717 10.215029 8.813390 43 H 3.392420 5.856054 7.477732 9.611032 8.996784 41 42 43 41 H 0.000000 42 H 6.461663 0.000000 43 H 6.643196 1.781748 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): 0.3449966 0.0570274 0.0542955 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 2809.4529796764 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000300 0.000149 -0.000071 Rot= 1.000000 -0.000002 -0.000001 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1906 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1100 491. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788741 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004103 -0.000002486 -0.000000751 2 9 -0.000001817 0.000000165 -0.000001997 3 9 0.000004367 0.000006845 0.000004257 4 8 -0.000003525 0.000021230 -0.000013795 5 1 0.000003288 -0.000000798 -0.000000430 6 7 0.000005443 0.000000344 0.000010245 7 7 0.000006961 -0.000002388 0.000006834 8 7 -0.000005832 0.000006447 0.000003445 9 7 -0.000001215 -0.000002763 0.000004417 10 7 -0.000016916 0.000001177 -0.000002547 11 6 -0.000003300 -0.000009135 -0.000006808 12 6 -0.000000510 -0.000007585 -0.000004088 13 6 0.000015519 -0.000001063 -0.000003589 14 6 0.000002977 -0.000026057 0.000012218 15 6 -0.000008095 0.000018327 -0.000021216 16 6 -0.000001373 -0.000012099 0.000001595 17 6 0.000008781 -0.000001997 0.000005846 18 6 0.000000776 0.000010376 -0.000003761 19 6 0.000001687 -0.000010731 -0.000001190 20 6 0.000001429 -0.000009799 -0.000000939 21 6 -0.000003850 0.000010864 0.000006697 22 6 -0.000002666 0.000003797 -0.000006633 23 6 -0.000009680 0.000000138 0.000017069 24 6 0.000002865 -0.000003056 -0.000012277 25 6 -0.000002653 -0.000002833 0.000001241 26 6 -0.000002624 0.000001198 0.000005749 27 6 -0.000003360 -0.000005104 -0.000001347 28 6 -0.000015940 0.000004387 0.000003572 29 6 -0.000002773 0.000001186 -0.000003860 30 6 0.000000539 0.000009080 0.000001681 31 6 0.000026754 0.000004666 -0.000000644 32 1 0.000001771 -0.000002945 0.000004237 33 1 0.000000120 -0.000000464 -0.000002775 34 1 0.000004790 0.000003424 0.000004227 35 1 0.000007722 -0.000000878 0.000001712 36 1 0.000002075 -0.000005621 -0.000002277 37 1 -0.000002010 0.000004459 -0.000000770 38 1 -0.000003473 0.000005267 0.000000259 39 1 -0.000004030 0.000004432 -0.000001975 40 1 -0.000000565 -0.000000299 -0.000001712 41 1 0.000000201 -0.000001681 0.000000305 42 1 -0.000003155 -0.000007590 -0.000001384 43 1 -0.000002805 -0.000000436 0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026754 RMS 0.000007154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025953 RMS 0.000004374 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= -2.96D-08 DEPred=-3.61D-08 R= 8.19D-01 Trust test= 8.19D-01 RLast= 1.80D-03 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00593 0.00937 0.01042 0.01182 Eigenvalues --- 0.01204 0.01523 0.01579 0.01684 0.01785 Eigenvalues --- 0.01805 0.01827 0.01996 0.02041 0.02049 Eigenvalues --- 0.02081 0.02120 0.02127 0.02163 0.02170 Eigenvalues --- 0.02172 0.02187 0.02204 0.02208 0.02215 Eigenvalues --- 0.02235 0.02285 0.02297 0.02321 0.02361 Eigenvalues --- 0.02445 0.02479 0.02483 0.03425 0.04955 Eigenvalues --- 0.05122 0.05434 0.05571 0.06992 0.07304 Eigenvalues --- 0.08255 0.08561 0.09339 0.12643 0.13104 Eigenvalues --- 0.15670 0.15826 0.15969 0.15999 0.16001 Eigenvalues --- 0.16003 0.16005 0.16016 0.16049 0.16185 Eigenvalues --- 0.16441 0.17251 0.20427 0.22047 0.22372 Eigenvalues --- 0.22763 0.22985 0.23397 0.23531 0.23776 Eigenvalues --- 0.23981 0.24026 0.24707 0.24933 0.24965 Eigenvalues --- 0.25023 0.25040 0.25532 0.26010 0.26130 Eigenvalues --- 0.26510 0.28144 0.31065 0.33030 0.34100 Eigenvalues --- 0.34289 0.34701 0.34854 0.35039 0.35067 Eigenvalues --- 0.35141 0.35176 0.35275 0.35454 0.35602 Eigenvalues --- 0.35815 0.36108 0.37763 0.38251 0.38576 Eigenvalues --- 0.39739 0.40965 0.41445 0.41914 0.42292 Eigenvalues --- 0.43395 0.44201 0.44729 0.45167 0.45805 Eigenvalues --- 0.46248 0.46364 0.46667 0.46754 0.48854 Eigenvalues --- 0.49080 0.50600 0.50821 0.51136 0.53090 Eigenvalues --- 0.53312 0.53802 0.54729 0.54921 0.56221 Eigenvalues --- 0.59083 0.65861 1.22477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.46597717D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04714 0.22342 -0.46645 0.19590 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017580 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37572 0.00001 -0.00001 0.00002 0.00000 3.37573 R2 3.19112 0.00001 0.00001 0.00003 0.00004 3.19117 R3 2.55310 0.00000 0.00001 0.00001 0.00002 2.55312 R4 2.59627 0.00001 -0.00002 -0.00002 -0.00004 2.59623 R5 1.82749 -0.00000 0.00001 -0.00000 0.00001 1.82750 R6 2.67641 -0.00002 -0.00002 -0.00006 -0.00008 2.67633 R7 2.57144 -0.00000 -0.00001 -0.00001 -0.00001 2.57143 R8 2.49931 -0.00001 -0.00000 -0.00000 -0.00000 2.49931 R9 2.57352 -0.00000 -0.00001 -0.00000 -0.00001 2.57351 R10 2.50389 0.00000 0.00000 0.00001 0.00001 2.50390 R11 2.55136 0.00001 0.00000 0.00000 0.00000 2.55137 R12 2.72720 -0.00000 0.00001 -0.00000 0.00000 2.72721 R13 2.54045 0.00000 0.00000 0.00000 0.00000 2.54045 R14 2.53698 -0.00000 0.00000 0.00001 0.00001 2.53699 R15 2.20887 0.00000 -0.00000 0.00000 -0.00000 2.20886 R16 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R17 2.04128 -0.00000 0.00000 -0.00001 -0.00000 2.04127 R18 2.93089 0.00000 0.00001 0.00001 0.00003 2.93092 R19 2.05662 -0.00001 0.00001 -0.00002 -0.00001 2.05661 R20 2.06499 -0.00000 0.00001 -0.00000 0.00000 2.06499 R21 2.94866 0.00001 0.00004 0.00006 0.00010 2.94875 R22 2.79125 0.00001 -0.00002 0.00002 0.00000 2.79125 R23 2.63837 -0.00001 0.00001 -0.00001 -0.00001 2.63836 R24 2.63514 -0.00001 -0.00001 -0.00002 -0.00004 2.63510 R25 2.62335 -0.00000 -0.00000 -0.00001 -0.00001 2.62334 R26 2.04698 -0.00000 0.00000 -0.00001 -0.00001 2.04697 R27 2.63830 0.00000 -0.00001 0.00001 0.00000 2.63830 R28 2.60900 -0.00001 -0.00001 -0.00001 -0.00002 2.60898 R29 2.05835 -0.00000 0.00000 -0.00001 -0.00001 2.05835 R30 2.58800 -0.00000 0.00001 0.00000 0.00001 2.58801 R31 2.60766 0.00001 -0.00000 0.00003 0.00002 2.60769 R32 2.05038 -0.00001 0.00000 -0.00001 -0.00001 2.05038 R33 2.65199 -0.00001 0.00000 -0.00002 -0.00002 2.65197 R34 2.04396 -0.00000 0.00000 -0.00001 -0.00000 2.04395 R35 2.76889 0.00001 -0.00000 0.00001 0.00001 2.76890 R36 2.65091 0.00000 0.00000 0.00001 0.00001 2.65092 R37 2.65209 0.00000 -0.00000 0.00000 0.00000 2.65209 R38 2.61659 -0.00000 -0.00000 -0.00001 -0.00001 2.61658 R39 2.05040 -0.00000 0.00001 -0.00001 -0.00000 2.05040 R40 2.65207 0.00000 -0.00000 0.00000 0.00000 2.65207 R41 2.04909 -0.00000 0.00001 -0.00000 0.00000 2.04909 R42 2.65341 0.00000 -0.00000 -0.00000 -0.00000 2.65340 R43 2.69214 -0.00000 0.00001 -0.00001 0.00000 2.69214 R44 2.61503 -0.00000 0.00000 -0.00000 -0.00000 2.61503 R45 2.04960 -0.00000 0.00001 -0.00000 0.00000 2.04960 R46 2.04922 -0.00000 0.00000 -0.00001 -0.00000 2.04922 A1 1.54884 0.00000 -0.00000 0.00002 0.00002 1.54886 A2 1.89649 0.00000 0.00000 0.00002 0.00002 1.89651 A3 1.78270 0.00000 -0.00001 0.00001 0.00000 1.78270 A4 1.77509 -0.00000 -0.00000 0.00001 0.00001 1.77510 A5 1.91583 -0.00000 -0.00000 -0.00001 -0.00001 1.91582 A6 2.10605 -0.00000 0.00000 0.00001 0.00002 2.10606 A7 2.25361 0.00000 -0.00000 -0.00000 -0.00000 2.25360 A8 1.95256 0.00001 -0.00001 0.00003 0.00002 1.95258 A9 2.02153 -0.00000 0.00001 -0.00001 -0.00001 2.02152 A10 2.14703 0.00000 -0.00001 0.00001 0.00001 2.14704 A11 2.11458 -0.00000 -0.00000 0.00000 -0.00000 2.11458 A12 1.92950 -0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.21881 -0.00000 -0.00001 -0.00002 -0.00003 2.21878 A14 2.13487 0.00000 0.00001 0.00002 0.00003 2.13490 A15 1.94350 -0.00000 0.00002 0.00000 0.00003 1.94352 A16 1.88179 0.00000 -0.00000 -0.00000 -0.00000 1.88178 A17 1.91132 0.00000 -0.00002 0.00001 -0.00001 1.91131 A18 1.92832 -0.00000 -0.00001 -0.00002 -0.00003 1.92829 A19 1.88682 -0.00000 0.00000 -0.00001 -0.00000 1.88681 A20 1.91209 0.00000 0.00000 0.00001 0.00001 1.91211 A21 1.81917 -0.00000 0.00002 -0.00001 0.00001 1.81918 A22 1.94334 -0.00001 0.00003 -0.00010 -0.00008 1.94326 A23 1.95902 0.00001 -0.00003 0.00013 0.00011 1.95912 A24 1.89914 0.00000 -0.00002 -0.00003 -0.00005 1.89909 A25 1.93055 -0.00000 -0.00002 0.00000 -0.00001 1.93054 A26 1.91042 0.00000 0.00001 0.00000 0.00001 1.91043 A27 2.08986 -0.00002 -0.00001 -0.00008 -0.00009 2.08977 A28 2.12231 0.00001 -0.00000 0.00003 0.00003 2.12234 A29 2.06473 0.00001 0.00001 0.00005 0.00007 2.06479 A30 2.07726 -0.00000 -0.00001 -0.00002 -0.00003 2.07724 A31 2.12499 -0.00000 0.00001 -0.00003 -0.00002 2.12498 A32 2.07960 0.00001 -0.00000 0.00004 0.00004 2.07964 A33 2.06643 0.00000 0.00000 0.00001 0.00001 2.06644 A34 2.08695 -0.00000 -0.00001 -0.00001 -0.00001 2.08693 A35 2.12920 -0.00000 0.00000 0.00000 0.00001 2.12920 A36 2.06383 -0.00000 -0.00001 -0.00001 -0.00002 2.06381 A37 2.06960 0.00000 0.00002 0.00002 0.00004 2.06964 A38 2.14910 -0.00000 -0.00001 -0.00001 -0.00002 2.14908 A39 2.09777 0.00000 0.00002 0.00004 0.00005 2.09783 A40 2.05388 0.00001 0.00001 0.00005 0.00006 2.05395 A41 2.09598 -0.00000 0.00000 0.00001 0.00001 2.09599 A42 2.13167 -0.00001 -0.00002 -0.00005 -0.00007 2.13159 A43 2.23309 0.00001 -0.00004 0.00010 0.00005 2.23315 A44 2.04276 -0.00001 0.00002 -0.00005 -0.00003 2.04273 A45 2.00708 -0.00001 0.00002 -0.00004 -0.00002 2.00705 A46 1.96762 -0.00001 0.00001 -0.00004 -0.00003 1.96759 A47 2.18606 0.00001 -0.00003 0.00006 0.00004 2.18610 A48 2.12803 -0.00000 0.00002 -0.00003 -0.00001 2.12802 A49 1.95282 -0.00000 -0.00000 -0.00002 -0.00002 1.95280 A50 2.09819 0.00000 0.00000 0.00001 0.00001 2.09820 A51 2.23213 0.00000 0.00000 0.00001 0.00001 2.23214 A52 2.00274 0.00000 0.00000 0.00001 0.00001 2.00275 A53 2.09934 -0.00000 -0.00000 -0.00000 -0.00001 2.09934 A54 2.18109 -0.00000 0.00000 -0.00000 -0.00000 2.18108 A55 2.11966 0.00000 0.00000 0.00001 0.00001 2.11967 A56 2.08571 -0.00000 0.00000 -0.00000 -0.00000 2.08571 A57 2.07781 -0.00000 -0.00000 -0.00001 -0.00001 2.07780 A58 2.10697 0.00000 0.00000 0.00001 0.00001 2.10698 A59 2.10387 -0.00000 -0.00000 -0.00001 -0.00001 2.10386 A60 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07234 A61 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A62 2.10066 0.00000 0.00000 0.00001 0.00001 2.10067 A63 2.09212 -0.00000 -0.00000 -0.00000 -0.00001 2.09211 A64 2.09369 -0.00000 -0.00000 -0.00000 -0.00001 2.09368 A65 2.09392 0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A67 2.09016 0.00000 0.00000 0.00001 0.00001 2.09017 A68 2.09126 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A69 2.10176 -0.00000 -0.00000 -0.00001 -0.00001 2.10176 A70 2.10734 0.00000 -0.00000 0.00000 -0.00000 2.10734 A71 2.07651 -0.00000 0.00000 -0.00001 -0.00000 2.07651 A72 2.09934 0.00000 -0.00000 0.00001 0.00000 2.09934 A73 3.14170 -0.00000 0.00000 -0.00001 -0.00001 3.14169 A74 3.14216 -0.00003 -0.00026 -0.00026 -0.00052 3.14164 D1 -0.01469 0.00000 -0.00002 0.00006 0.00003 -0.01466 D2 3.06946 -0.00000 0.00001 -0.00005 -0.00004 3.06942 D3 0.00542 -0.00000 0.00002 -0.00005 -0.00002 0.00540 D4 3.13758 0.00000 0.00002 0.00002 0.00004 3.13762 D5 -2.98229 0.00000 -0.00020 -0.00002 -0.00022 -2.98251 D6 -0.93767 -0.00000 -0.00020 -0.00011 -0.00031 -0.93799 D7 1.21099 -0.00000 -0.00019 -0.00009 -0.00027 1.21072 D8 0.00310 0.00000 -0.00006 0.00013 0.00008 0.00318 D9 3.13428 0.00000 0.00000 0.00001 0.00001 3.13428 D10 -0.01161 -0.00000 0.00003 -0.00009 -0.00005 -0.01167 D11 3.13386 -0.00000 0.00002 -0.00003 -0.00001 3.13385 D12 -0.01327 0.00000 -0.00003 0.00006 0.00003 -0.01324 D13 -3.03348 0.00000 -0.00002 0.00003 0.00000 -3.03348 D14 0.00630 -0.00000 0.00006 -0.00012 -0.00006 0.00624 D15 -3.12508 -0.00000 -0.00000 0.00000 0.00000 -3.12508 D16 0.01655 0.00000 -0.00000 0.00002 0.00002 0.01657 D17 -3.12870 -0.00000 0.00001 -0.00003 -0.00002 -3.12872 D18 3.02350 0.00000 -0.00001 0.00005 0.00005 3.02354 D19 -0.12176 0.00000 0.00001 0.00000 0.00001 -0.12175 D20 1.72694 0.00000 -0.00001 0.00003 0.00002 1.72696 D21 -0.39111 0.00000 -0.00001 0.00005 0.00003 -0.39108 D22 -2.47042 -0.00000 -0.00000 0.00003 0.00003 -2.47040 D23 -1.26725 -0.00000 -0.00000 -0.00001 -0.00001 -1.26726 D24 2.89789 0.00000 -0.00000 0.00001 0.00001 2.89789 D25 0.81858 -0.00000 0.00000 -0.00001 -0.00000 0.81857 D26 0.02007 -0.00000 0.00002 -0.00005 -0.00003 0.02004 D27 -3.06626 0.00000 -0.00002 0.00005 0.00003 -3.06622 D28 -0.01622 -0.00000 -0.00000 0.00001 0.00001 -0.01621 D29 3.13135 0.00000 0.00000 0.00001 0.00001 3.13136 D30 1.18768 -0.00001 0.00001 -0.00012 -0.00011 1.18758 D31 -0.88730 0.00000 -0.00002 0.00002 -0.00000 -0.88730 D32 -2.98647 0.00000 -0.00002 0.00004 0.00002 -2.98645 D33 -3.00480 -0.00001 0.00002 -0.00013 -0.00011 -3.00492 D34 1.20340 0.00000 -0.00002 0.00001 -0.00001 1.20339 D35 -0.89577 0.00000 -0.00001 0.00002 0.00001 -0.89576 D36 -0.91264 -0.00001 0.00002 -0.00013 -0.00012 -0.91275 D37 -2.98762 0.00000 -0.00002 0.00001 -0.00001 -2.98762 D38 1.19640 0.00000 -0.00001 0.00002 0.00001 1.19641 D39 -0.08361 0.00000 -0.00003 0.00010 0.00007 -0.08354 D40 -3.10288 0.00000 -0.00002 0.00006 0.00003 -3.10284 D41 1.91178 -0.00000 0.00000 0.00001 0.00001 1.91179 D42 -1.10748 -0.00000 0.00001 -0.00003 -0.00002 -1.10751 D43 -2.25983 -0.00000 -0.00002 -0.00000 -0.00002 -2.25985 D44 1.00409 -0.00000 -0.00001 -0.00005 -0.00006 1.00403 D45 0.20814 0.00000 -0.00009 0.00023 0.00015 0.20829 D46 -2.95918 0.00000 -0.00004 0.00017 0.00014 -2.95904 D47 -1.81556 0.00000 -0.00009 0.00016 0.00007 -1.81549 D48 1.30031 0.00000 -0.00004 0.00010 0.00006 1.30037 D49 2.37521 -0.00000 -0.00006 0.00020 0.00013 2.37534 D50 -0.79211 -0.00000 -0.00001 0.00014 0.00012 -0.79198 D51 -3.04091 0.00000 0.00002 0.00002 0.00004 -3.04087 D52 0.04486 -0.00000 0.00000 -0.00000 0.00000 0.04487 D53 -0.01764 0.00000 0.00001 0.00006 0.00008 -0.01756 D54 3.06814 0.00000 -0.00001 0.00004 0.00004 3.06817 D55 -0.01078 -0.00000 -0.00002 -0.00011 -0.00012 -0.01090 D56 3.06906 -0.00000 -0.00003 -0.00004 -0.00007 3.06899 D57 -3.03174 -0.00000 -0.00000 -0.00014 -0.00015 -3.03189 D58 0.04810 -0.00000 -0.00002 -0.00008 -0.00010 0.04800 D59 -3.13997 0.00000 0.00002 0.00003 0.00005 -3.13993 D60 -0.03603 0.00000 0.00001 -0.00000 0.00000 -0.03603 D61 0.05596 0.00000 0.00004 0.00005 0.00009 0.05605 D62 -3.12328 0.00000 0.00002 0.00002 0.00004 -3.12323 D63 -3.11983 -0.00000 -0.00003 -0.00008 -0.00011 -3.11994 D64 0.05930 -0.00000 -0.00004 -0.00007 -0.00011 0.05919 D65 0.05984 -0.00000 -0.00002 -0.00005 -0.00007 0.05977 D66 -3.04421 -0.00000 -0.00003 -0.00005 -0.00007 -3.04428 D67 -0.02931 0.00000 0.00001 0.00005 0.00005 -0.02925 D68 3.07292 0.00000 0.00002 0.00004 0.00006 3.07298 D69 3.05410 0.00000 -0.00000 0.00009 0.00009 3.05419 D70 -0.02429 0.00000 0.00001 0.00002 0.00003 -0.02426 D71 0.03380 0.00000 0.00000 0.00013 0.00013 0.03393 D72 3.11296 0.00000 0.00004 0.00002 0.00006 3.11302 D73 -3.08252 0.00000 -0.00005 0.00019 0.00014 -3.08237 D74 -0.00335 0.00000 -0.00001 0.00008 0.00007 -0.00328 D75 0.00480 0.00000 -0.00002 0.00003 0.00001 0.00481 D76 3.14010 0.00000 -0.00002 0.00003 0.00001 3.14011 D77 -3.12646 -0.00000 -0.00002 -0.00004 -0.00006 -3.12652 D78 0.00883 -0.00000 -0.00002 -0.00004 -0.00006 0.00878 D79 -3.08428 -0.00000 0.00000 -0.00002 -0.00002 -3.08430 D80 0.05431 -0.00000 0.00001 -0.00003 -0.00003 0.05428 D81 0.06394 -0.00000 0.00000 -0.00002 -0.00002 0.06392 D82 -3.08066 -0.00000 0.00001 -0.00004 -0.00003 -3.08069 D83 3.14023 0.00000 0.00000 -0.00001 -0.00000 3.14023 D84 0.00438 0.00000 -0.00000 -0.00001 -0.00001 0.00437 D85 0.00163 0.00000 -0.00000 0.00001 0.00001 0.00164 D86 -3.13422 0.00000 -0.00001 0.00000 -0.00000 -3.13422 D87 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D88 0.00159 0.00000 -0.00000 0.00001 0.00000 0.00159 D89 -0.00173 -0.00000 0.00000 -0.00001 -0.00001 -0.00174 D90 3.14025 -0.00000 0.00000 -0.00001 -0.00001 3.14024 D91 -0.00063 -0.00000 -0.00000 -0.00000 -0.00001 -0.00063 D92 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D93 3.13533 -0.00000 -0.00000 -0.00000 -0.00000 3.13533 D94 -0.00419 0.00000 0.00001 0.00000 0.00001 -0.00418 D95 -0.00030 0.00000 0.00001 0.00000 0.00001 -0.00029 D96 -3.14049 0.00000 0.00002 0.00001 0.00003 -3.14046 D97 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D98 -0.00096 0.00000 0.00001 0.00001 0.00002 -0.00094 D99 0.00020 -0.00000 -0.00001 -0.00001 -0.00001 0.00019 D100 -3.14141 -0.00000 -0.00000 0.00000 -0.00000 -3.14141 D101 3.14038 -0.00000 -0.00002 -0.00001 -0.00003 3.14035 D102 -0.00122 -0.00000 -0.00001 -0.00001 -0.00002 -0.00124 D103 0.00083 0.00000 0.00000 0.00001 0.00001 0.00084 D104 -3.14116 0.00000 0.00000 0.00001 0.00001 -3.14115 D105 -3.14075 -0.00000 -0.00000 0.00000 0.00000 -3.14075 D106 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000861 0.000006 NO RMS Displacement 0.000176 0.000004 NO Predicted change in Energy=-1.708156D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174780 5.357518 7.775012 2 9 0 0.039568 7.368315 1.069642 3 9 0 2.828358 10.167388 4.825225 4 8 0 2.568558 5.935522 5.051895 5 1 0 1.619071 5.751993 5.047250 6 7 0 4.947074 6.167945 1.652996 7 7 0 4.799591 8.214635 2.636564 8 7 0 4.641243 7.222349 3.555757 9 7 0 1.772507 7.738632 8.786456 10 7 0 0.084373 9.096665 16.080053 11 6 0 4.982922 7.521895 1.522048 12 6 0 4.720459 6.019586 2.947542 13 6 0 4.278903 7.531794 4.918001 14 6 0 2.759119 7.334970 5.156822 15 6 0 1.972287 8.099955 4.047506 16 6 0 1.290823 7.382869 3.062286 17 6 0 0.697465 8.074509 2.015053 18 6 0 0.725165 9.468309 1.939311 19 6 0 1.427221 10.161359 2.905172 20 6 0 2.045578 9.486993 3.924210 21 6 0 2.369665 7.854520 6.483515 22 6 0 2.085738 7.135469 7.626561 23 6 0 1.805773 5.513225 9.415520 24 6 0 1.625920 6.854731 9.786248 25 6 0 1.295624 7.315519 11.137361 26 6 0 1.203614 6.420663 12.213757 27 6 0 0.892024 6.872801 13.484858 28 6 0 0.666000 8.240780 13.701943 29 6 0 0.756718 9.144988 12.631554 30 6 0 1.068931 8.681584 11.365568 31 6 0 0.346490 8.710858 15.008265 32 1 0 5.158759 8.018079 0.577388 33 1 0 4.610714 5.090772 3.487990 34 1 0 1.256563 6.300209 3.066190 35 1 0 0.164372 9.958224 1.144379 36 1 0 2.316981 8.932497 6.595062 37 1 0 1.725319 4.634607 10.041177 38 1 0 1.380853 5.360449 12.066082 39 1 0 0.823748 6.176098 14.312942 40 1 0 0.581765 10.201743 12.801909 41 1 0 1.141611 9.372433 10.532879 42 1 0 4.564422 8.563851 5.112312 43 1 0 4.818331 6.868692 5.598741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318772 0.000000 3 F 5.680075 5.451290 0.000000 4 O 2.811497 4.930216 4.245887 0.000000 5 H 2.811602 4.574789 4.583380 0.967073 0.000000 6 N 6.769157 5.085746 5.526983 4.154981 4.771748 7 N 6.438665 5.082256 3.534013 4.000711 4.689533 8 N 5.230980 5.232351 3.683932 2.861883 3.676959 9 N 2.618120 7.917666 4.764979 4.222778 4.236973 10 N 9.344771 15.109654 11.633875 11.738155 11.630342 11 C 7.188168 4.966388 4.748869 4.561310 5.184120 12 C 5.497571 5.220759 4.930517 3.010987 3.754862 13 C 4.161409 5.727876 3.009824 2.343351 3.202984 14 C 3.332670 4.909390 2.852603 1.416254 1.953850 15 C 4.632090 3.624690 2.368962 2.459492 2.576271 16 C 5.205114 2.352973 3.636690 2.772357 2.589901 17 C 6.537708 1.351052 4.100965 4.159166 3.929079 18 C 7.283913 2.374098 3.638768 5.056368 4.926394 19 C 6.881212 3.618818 2.376936 4.875322 4.905896 20 C 5.647825 4.081842 1.373867 3.762728 3.923436 21 C 2.817972 5.914032 2.882652 2.402426 2.654594 22 C 1.786359 6.872716 4.194222 2.881301 2.963887 23 C 1.688692 8.730093 6.616473 4.449877 4.378773 24 C 2.566704 8.874656 6.085335 4.914022 4.865612 25 C 3.988995 10.145907 7.094046 6.368489 6.295926 26 C 4.666466 11.244748 8.442046 7.306895 7.209615 27 C 6.045154 12.454309 9.465354 8.648938 8.542718 28 C 6.761519 12.677880 9.337223 9.151900 9.055723 29 C 6.319955 11.719586 8.140993 8.428207 8.353307 30 C 5.016415 10.430262 6.933923 7.046433 6.986151 31 C 8.179700 14.006493 10.581845 10.572104 10.468818 32 H 8.233377 5.183689 5.300417 5.573813 6.135487 33 H 4.937963 5.650752 5.544097 2.707361 3.437795 34 H 4.889252 2.570629 4.529880 2.407768 2.087235 35 H 8.317062 2.593991 4.548538 6.101714 5.919538 36 H 3.767358 6.177665 2.217833 3.380313 3.605330 37 H 2.420768 9.529080 7.683392 5.224593 5.118510 38 H 4.363899 11.258432 8.810899 7.137239 7.033780 39 H 6.726061 13.319960 10.486450 9.427049 9.309428 40 H 7.160580 12.081738 8.287089 9.067012 9.000612 41 H 4.979238 9.735699 6.004530 6.624931 6.589967 42 H 4.804262 6.184399 2.380687 3.300793 4.072575 43 H 3.742748 6.602949 3.929339 2.496262 3.433136 6 7 8 9 10 6 N 0.000000 7 N 2.275543 0.000000 8 N 2.196771 1.361845 0.000000 9 N 7.964370 6.871025 5.988022 0.000000 10 N 15.503653 14.273706 13.458682 7.608588 0.000000 11 C 1.360741 1.325007 2.083854 7.945147 15.440570 12 C 1.322579 2.218380 1.350126 6.763021 14.262698 13 C 3.600944 2.437693 1.443176 4.614081 12.026400 14 C 4.292539 3.359916 2.473557 3.782934 11.383094 15 C 4.279685 3.161892 2.852251 4.756901 12.220468 16 C 4.102476 3.631050 3.390368 5.755407 13.185404 17 C 4.671750 4.151307 4.318950 6.864432 14.115414 18 C 5.366461 4.319585 4.795092 7.139475 14.160131 19 C 5.468517 3.903175 4.403519 6.370112 13.285869 20 C 4.959150 3.295681 3.464368 5.174241 12.319221 21 C 5.729004 4.564347 3.759186 2.381924 9.942787 22 C 6.693790 5.781840 4.807245 1.344349 8.905800 23 C 8.399596 7.887637 6.730366 2.312848 7.760171 24 C 8.812011 7.939743 6.931547 1.342518 6.856720 25 C 10.227570 9.238493 8.287495 2.435815 5.391643 26 C 11.207454 10.386146 9.349918 3.715787 4.833418 27 C 12.527298 11.608405 10.619127 4.857972 3.511824 28 C 12.953817 11.812277 10.944627 5.063450 2.593499 29 C 12.122319 10.821748 10.057642 4.218346 3.513763 30 C 10.756042 9.504283 8.711139 2.834784 4.834047 31 C 14.352526 13.158091 12.321546 6.456753 1.168881 32 H 2.150521 2.099485 3.125970 8.884458 16.347641 33 H 2.154215 3.243319 2.132872 6.568129 13.967641 34 H 3.954047 4.050019 3.542045 5.920870 13.362441 35 H 6.123655 5.172231 5.774264 8.118745 14.960716 36 H 6.243729 4.727408 4.190964 2.554207 9.745591 37 H 9.115503 8.780435 7.567013 3.348362 7.685746 38 H 11.036410 10.428325 9.301745 4.070024 5.634903 39 H 13.314508 12.502031 11.462327 5.820971 3.492716 40 H 12.634307 11.183600 10.528413 4.858873 3.494971 41 H 10.178537 8.779129 8.096327 2.473323 5.653755 42 H 4.225358 2.511291 2.056305 4.687762 11.859430 43 H 4.009555 3.253676 2.080918 4.493925 11.714611 11 12 13 14 15 11 C 0.000000 12 C 2.087548 0.000000 13 C 3.468176 2.522787 0.000000 14 C 4.265187 3.233884 1.550974 0.000000 15 C 3.971904 3.618053 2.530029 1.560413 0.000000 16 C 4.002906 3.692439 3.520580 2.558372 1.396161 17 C 4.348974 4.612671 4.642020 3.829889 2.399309 18 C 4.700121 5.373323 5.025112 4.363540 2.805743 19 C 4.639269 5.291645 4.370148 3.851280 2.418970 20 C 4.273170 4.486845 3.130202 2.580635 1.394435 21 C 5.617465 4.625616 2.490016 1.477066 2.480380 22 C 6.768167 5.484539 3.507612 2.567656 3.708468 23 C 8.742765 7.112422 5.515312 4.729073 5.961079 24 C 8.944920 7.552585 5.585388 4.790236 5.882492 25 C 10.300146 8.971180 6.901243 6.157032 7.165141 26 C 11.393355 9.919264 7.995003 7.283947 8.372486 27 C 12.659605 11.243661 9.235596 8.547270 9.577916 28 C 12.942274 11.705959 9.524356 8.844249 9.743427 29 C 11.996515 10.920599 8.631748 7.947163 8.732444 30 C 10.656412 9.554217 7.293631 6.574089 7.396511 31 C 14.310423 13.108608 10.893461 10.235467 11.097506 32 H 1.081434 3.131088 4.455507 5.214990 4.711903 33 H 3.148623 1.080196 2.848441 3.354076 4.040982 34 H 4.214575 3.477270 3.752406 2.774733 2.171250 35 H 5.412648 6.286669 6.087459 5.451043 3.892283 36 H 5.901908 5.250349 2.936604 2.194565 2.702217 37 H 9.566816 7.823598 6.415716 5.676057 6.927749 38 H 11.350041 9.733201 8.013020 7.316846 8.494248 39 H 13.517281 12.015872 10.101531 9.429909 10.507118 40 H 12.401090 11.477272 9.107879 8.450244 9.109919 41 H 9.968713 9.032556 6.690097 5.972401 6.661026 42 H 3.761756 3.344228 1.088310 2.184319 2.840454 43 H 4.131972 2.785573 1.092745 2.157095 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388214 0.000000 18 C 2.435180 1.396131 0.000000 19 C 2.786270 2.383233 1.380612 0.000000 20 C 2.395810 2.730824 2.384044 1.369516 0.000000 21 C 3.618172 4.776170 5.094947 4.360533 3.052874 22 C 4.639580 5.856460 6.295881 5.646341 4.386192 23 C 6.642615 7.909200 8.526670 8.008314 6.782538 24 C 6.752991 7.920945 8.319650 7.636916 6.439597 25 C 8.075357 9.173351 9.463829 8.711203 7.570157 26 C 9.202330 10.344320 10.727596 10.034569 8.878506 27 C 10.442663 11.534226 11.834870 11.091925 9.978510 28 C 10.692461 11.688115 11.826658 10.992650 9.952906 29 C 9.744805 10.670498 10.697177 9.802301 8.808858 30 C 8.407164 9.377562 9.465276 8.596302 7.548267 31 C 12.056606 13.013519 13.096362 12.237516 11.240354 32 H 4.641027 4.687559 4.859502 4.892505 4.801127 33 H 4.056674 5.136706 6.054645 6.015410 5.108519 34 H 1.083209 2.136731 3.404276 3.868272 3.393277 35 H 3.402898 2.142579 1.089230 2.176337 3.389462 36 H 3.991848 4.933098 4.949443 3.989619 2.741272 37 H 7.513098 8.792501 9.487108 9.030859 7.814442 38 H 9.228577 10.433424 10.947874 10.342783 9.152066 39 H 11.324828 12.444195 12.804496 12.098913 10.971812 40 H 10.164107 10.995216 10.888275 9.932866 9.025916 41 H 7.732424 8.627585 8.604187 7.673714 6.671191 42 H 4.039031 4.978537 5.062201 4.155182 2.934000 43 H 4.375076 5.592705 6.074821 5.440276 4.165058 21 22 23 24 25 21 C 0.000000 22 C 1.379928 0.000000 23 C 3.794244 2.431138 0.000000 24 C 3.529983 2.225870 1.403362 0.000000 25 C 4.806492 3.603112 2.544258 1.465239 0.000000 26 C 6.020905 4.725617 3.002693 2.501911 1.402805 27 C 7.222603 5.984445 4.386672 3.770761 2.422732 28 C 7.426801 6.336216 5.206924 4.263243 2.798145 29 C 6.485776 5.554675 4.963173 3.754538 2.422806 30 C 5.119608 4.171875 3.792641 2.478282 1.403425 31 C 8.803290 7.745733 6.605539 5.687847 4.222763 32 H 6.533616 7.740368 9.779028 9.931638 11.266340 33 H 4.651212 5.261564 6.571284 7.189479 8.628568 34 H 3.915736 4.709795 6.421446 6.753007 8.134874 35 H 6.147785 7.326546 9.532260 9.297832 10.398235 36 H 1.085013 2.084892 4.461809 3.870187 4.928516 37 H 4.841485 3.494937 1.081614 2.236922 2.928062 38 H 6.193803 4.832899 2.688750 2.736892 2.166122 39 H 8.155175 6.871732 5.038702 4.647040 3.406650 40 H 6.973388 6.200661 5.911685 4.624603 3.407433 41 H 4.495500 3.787092 4.072233 2.670362 2.149422 42 H 2.683339 3.808622 5.952652 5.779409 6.967395 43 H 2.783998 3.413251 5.047831 5.265634 6.579166 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411753 1.403417 0.000000 29 C 2.792171 2.430898 1.404120 0.000000 30 C 2.418539 2.791841 2.411495 1.383813 0.000000 31 C 3.713345 2.448843 1.424618 2.450614 3.713760 32 H 12.393546 13.642560 13.874020 12.882190 11.556460 33 H 9.461287 10.813955 11.393338 10.718895 9.353844 34 H 9.148513 10.440756 10.827457 9.991937 8.636309 35 H 11.667283 12.741143 12.684386 11.531150 10.340249 36 H 6.254489 7.330903 7.328845 6.238495 4.937441 37 H 2.860468 4.190803 5.246699 5.290726 4.308467 38 H 1.085023 2.130513 3.388711 3.877117 3.408512 39 H 2.147251 1.084334 2.158962 3.412603 3.876156 40 H 3.876749 3.412408 2.159289 1.084601 2.147391 41 H 3.397373 3.876162 3.398502 2.145766 1.084401 42 H 8.143636 9.297617 9.438424 8.448393 7.164883 43 H 7.551512 8.809468 9.207950 8.434375 7.113429 31 32 33 34 35 31 C 0.000000 32 H 15.227872 0.000000 33 H 12.806458 4.164263 0.000000 34 H 12.216898 4.936836 3.590402 0.000000 35 H 13.921078 5.387907 6.996754 4.274028 0.000000 36 H 8.643723 6.717459 5.447381 4.528395 5.949435 37 H 6.571831 10.620720 7.174806 7.186404 10.484773 38 H 4.577290 12.382474 9.169972 9.049677 11.912303 39 H 2.671377 14.520698 11.519489 11.255761 13.716789 40 H 2.673219 13.234658 11.362374 10.510068 11.667541 41 H 4.593363 10.820515 8.944146 8.074850 9.457381 42 H 10.758367 4.606152 3.834427 4.500291 6.086806 43 H 10.579701 5.162458 2.767557 4.407173 7.144640 36 37 38 39 40 36 H 0.000000 37 H 5.540545 0.000000 38 H 6.600601 2.178474 0.000000 39 H 8.330256 4.630012 2.454390 0.000000 40 H 6.568631 6.318414 4.961663 4.306691 0.000000 41 H 4.132970 4.798904 4.301623 4.960491 2.479855 42 H 2.717617 6.913261 8.291672 10.214970 8.813295 43 H 3.392447 5.856030 7.477804 9.611123 8.996852 41 42 43 41 H 0.000000 42 H 6.461578 0.000000 43 H 6.643244 1.781753 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): 0.3449893 0.0570269 0.0542944 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 2809.4352172200 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.000115 -0.000026 0.000003 Rot= 1.000000 -0.000000 0.000001 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 1267 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1267 292. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788742 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000622 -0.000004259 -0.000005293 2 9 0.000003444 0.000001891 -0.000000076 3 9 0.000012286 0.000005384 0.000007179 4 8 -0.000006074 -0.000002202 0.000009087 5 1 0.000009045 0.000000913 0.000002351 6 7 -0.000004320 -0.000003097 0.000008868 7 7 0.000000815 0.000002614 0.000002421 8 7 -0.000007424 -0.000000744 0.000002321 9 7 -0.000001889 0.000000485 0.000003174 10 7 0.000001355 0.000004649 0.000003250 11 6 0.000005916 -0.000002804 -0.000000204 12 6 0.000004985 -0.000010036 -0.000003574 13 6 0.000010573 -0.000002608 -0.000003238 14 6 0.000002697 -0.000003844 -0.000005080 15 6 0.000000144 -0.000000375 0.000002040 16 6 0.000001466 -0.000001231 -0.000003821 17 6 -0.000002194 -0.000004591 -0.000001463 18 6 0.000001590 0.000007306 -0.000002588 19 6 0.000008961 -0.000003478 0.000004369 20 6 -0.000012246 -0.000004019 -0.000015061 21 6 -0.000004589 0.000000997 0.000007663 22 6 -0.000000697 0.000002785 -0.000000610 23 6 -0.000002655 0.000002314 0.000003220 24 6 0.000001241 0.000001435 -0.000009848 25 6 -0.000001647 -0.000002095 0.000002491 26 6 -0.000003349 -0.000000615 -0.000002108 27 6 -0.000001980 -0.000002656 0.000002299 28 6 0.000000617 0.000005279 0.000005905 29 6 -0.000000821 0.000005024 -0.000003227 30 6 -0.000001363 0.000006188 0.000000407 31 6 -0.000009661 -0.000001577 -0.000010247 32 1 0.000001899 -0.000002532 0.000004072 33 1 -0.000000274 -0.000000015 0.000000517 34 1 0.000002802 0.000003637 0.000001171 35 1 0.000004824 -0.000002641 0.000000224 36 1 0.000000695 -0.000002873 -0.000001790 37 1 -0.000002874 0.000002703 -0.000001747 38 1 -0.000003658 0.000004088 0.000000770 39 1 -0.000003268 0.000004124 -0.000002619 40 1 0.000000139 -0.000000398 -0.000001577 41 1 -0.000000272 -0.000000812 0.000000123 42 1 -0.000000386 -0.000003354 -0.000000199 43 1 -0.000003229 0.000001038 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015061 RMS 0.000004413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018468 RMS 0.000003231 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.00D-08 DEPred=-1.71D-08 R= 5.87D-01 Trust test= 5.87D-01 RLast= 9.59D-04 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00590 0.00914 0.01043 0.01180 Eigenvalues --- 0.01193 0.01528 0.01580 0.01683 0.01786 Eigenvalues --- 0.01805 0.01827 0.01999 0.02041 0.02049 Eigenvalues --- 0.02065 0.02120 0.02127 0.02154 0.02170 Eigenvalues --- 0.02172 0.02188 0.02206 0.02210 0.02216 Eigenvalues --- 0.02237 0.02286 0.02303 0.02351 0.02385 Eigenvalues --- 0.02450 0.02479 0.02483 0.03616 0.04950 Eigenvalues --- 0.05236 0.05513 0.06426 0.06982 0.07353 Eigenvalues --- 0.08267 0.08563 0.09305 0.12633 0.13254 Eigenvalues --- 0.15657 0.15834 0.15977 0.15999 0.16001 Eigenvalues --- 0.16003 0.16005 0.16026 0.16103 0.16221 Eigenvalues --- 0.16357 0.17713 0.20379 0.21987 0.22213 Eigenvalues --- 0.22821 0.22984 0.23445 0.23632 0.23960 Eigenvalues --- 0.24028 0.24055 0.24837 0.24953 0.24974 Eigenvalues --- 0.25011 0.25053 0.25504 0.26080 0.26173 Eigenvalues --- 0.26562 0.28794 0.32178 0.33421 0.34186 Eigenvalues --- 0.34263 0.34674 0.34857 0.35024 0.35073 Eigenvalues --- 0.35141 0.35181 0.35263 0.35459 0.35611 Eigenvalues --- 0.35867 0.36131 0.37384 0.38095 0.39185 Eigenvalues --- 0.40278 0.41094 0.41463 0.41915 0.42294 Eigenvalues --- 0.43397 0.44433 0.44762 0.45194 0.45825 Eigenvalues --- 0.46304 0.46593 0.46672 0.47000 0.48829 Eigenvalues --- 0.48905 0.50842 0.51116 0.51630 0.52935 Eigenvalues --- 0.53223 0.54284 0.55001 0.55361 0.56426 Eigenvalues --- 0.58852 0.65603 1.22583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.15678495D-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: 0.99620 -0.22628 0.23009 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020244 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37573 0.00000 0.00001 0.00000 0.00001 3.37574 R2 3.19117 -0.00000 -0.00001 0.00001 0.00000 3.19117 R3 2.55312 -0.00000 -0.00001 0.00000 -0.00000 2.55311 R4 2.59623 0.00001 0.00002 0.00001 0.00003 2.59626 R5 1.82750 -0.00001 -0.00001 -0.00000 -0.00001 1.82749 R6 2.67633 -0.00000 0.00003 -0.00003 -0.00000 2.67633 R7 2.57143 0.00000 0.00000 -0.00000 0.00000 2.57143 R8 2.49931 -0.00001 -0.00000 -0.00001 -0.00001 2.49930 R9 2.57351 -0.00000 0.00000 -0.00000 0.00000 2.57351 R10 2.50390 -0.00000 -0.00000 0.00000 -0.00000 2.50390 R11 2.55137 0.00000 0.00000 0.00001 0.00001 2.55137 R12 2.72721 -0.00001 -0.00001 -0.00001 -0.00002 2.72719 R13 2.54045 -0.00000 -0.00000 -0.00000 -0.00000 2.54045 R14 2.53699 -0.00001 -0.00000 -0.00001 -0.00001 2.53698 R15 2.20886 0.00000 0.00000 0.00000 0.00000 2.20887 R16 2.04361 -0.00000 -0.00000 -0.00000 -0.00001 2.04361 R17 2.04127 -0.00000 -0.00000 0.00000 -0.00000 2.04127 R18 2.93092 -0.00000 -0.00001 0.00000 -0.00001 2.93091 R19 2.05661 -0.00000 -0.00000 -0.00000 -0.00001 2.05660 R20 2.06499 -0.00000 -0.00001 -0.00000 -0.00001 2.06498 R21 2.94875 0.00000 -0.00004 0.00004 -0.00000 2.94875 R22 2.79125 -0.00000 0.00001 -0.00001 0.00001 2.79126 R23 2.63836 0.00000 -0.00000 0.00000 -0.00000 2.63836 R24 2.63510 0.00000 0.00001 -0.00001 -0.00000 2.63510 R25 2.62334 0.00000 0.00000 -0.00000 0.00000 2.62335 R26 2.04697 -0.00000 -0.00000 -0.00001 -0.00001 2.04696 R27 2.63830 0.00000 0.00001 0.00000 0.00001 2.63831 R28 2.60898 0.00000 0.00001 -0.00001 0.00000 2.60898 R29 2.05835 -0.00000 -0.00000 -0.00000 -0.00001 2.05834 R30 2.58801 -0.00001 -0.00001 -0.00000 -0.00001 2.58800 R31 2.60769 -0.00001 -0.00000 -0.00001 -0.00001 2.60768 R32 2.05038 -0.00000 -0.00000 -0.00000 -0.00001 2.05037 R33 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R34 2.04395 -0.00000 -0.00000 -0.00000 -0.00001 2.04395 R35 2.76890 0.00000 0.00000 0.00000 0.00001 2.76891 R36 2.65092 -0.00000 -0.00000 -0.00000 -0.00000 2.65092 R37 2.65209 0.00000 0.00000 0.00000 0.00000 2.65209 R38 2.61658 0.00000 0.00000 -0.00000 0.00000 2.61658 R39 2.05040 -0.00000 -0.00001 -0.00000 -0.00001 2.05039 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04909 -0.00000 -0.00001 -0.00000 -0.00001 2.04909 R42 2.65340 0.00000 0.00000 0.00000 0.00000 2.65341 R43 2.69214 -0.00000 -0.00001 -0.00000 -0.00001 2.69213 R44 2.61503 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R45 2.04960 -0.00000 -0.00000 -0.00000 -0.00001 2.04959 R46 2.04922 -0.00000 -0.00000 -0.00000 -0.00000 2.04922 A1 1.54886 -0.00001 -0.00000 -0.00001 -0.00001 1.54885 A2 1.89651 0.00000 -0.00000 0.00001 0.00000 1.89652 A3 1.78270 0.00000 0.00000 0.00001 0.00001 1.78271 A4 1.77510 -0.00000 0.00000 -0.00001 -0.00001 1.77509 A5 1.91582 0.00000 0.00000 0.00001 0.00001 1.91583 A6 2.10606 -0.00000 -0.00001 -0.00001 -0.00002 2.10605 A7 2.25360 0.00000 0.00001 0.00000 0.00001 2.25361 A8 1.95258 -0.00001 0.00000 -0.00001 -0.00001 1.95257 A9 2.02152 0.00000 -0.00000 0.00000 0.00000 2.02152 A10 2.14704 0.00000 0.00000 0.00001 0.00001 2.14705 A11 2.11458 -0.00000 -0.00000 -0.00001 -0.00001 2.11457 A12 1.92950 -0.00000 -0.00000 -0.00001 -0.00001 1.92949 A13 2.21878 0.00000 0.00001 -0.00001 0.00001 2.21879 A14 2.13490 0.00000 -0.00001 0.00002 0.00001 2.13490 A15 1.94352 -0.00001 -0.00002 -0.00002 -0.00004 1.94349 A16 1.88178 0.00000 0.00000 0.00000 0.00000 1.88179 A17 1.91131 0.00000 0.00002 0.00001 0.00003 1.91134 A18 1.92829 0.00000 0.00001 -0.00001 -0.00000 1.92829 A19 1.88681 0.00000 -0.00000 0.00000 -0.00000 1.88681 A20 1.91211 -0.00000 -0.00000 0.00001 0.00001 1.91212 A21 1.81918 -0.00000 -0.00002 -0.00001 -0.00002 1.81916 A22 1.94326 0.00001 0.00000 0.00003 0.00003 1.94329 A23 1.95912 -0.00001 -0.00001 -0.00002 -0.00003 1.95909 A24 1.89909 -0.00001 0.00002 -0.00003 -0.00000 1.89908 A25 1.93054 0.00001 0.00002 0.00001 0.00003 1.93056 A26 1.91043 0.00000 -0.00001 0.00001 -0.00000 1.91043 A27 2.08977 0.00001 0.00003 -0.00001 0.00002 2.08979 A28 2.12234 -0.00000 -0.00001 -0.00001 -0.00001 2.12233 A29 2.06479 -0.00000 -0.00002 0.00001 -0.00001 2.06479 A30 2.07724 0.00000 0.00001 -0.00001 0.00000 2.07724 A31 2.12498 -0.00000 -0.00000 -0.00001 -0.00002 2.12496 A32 2.07964 0.00000 -0.00000 0.00002 0.00001 2.07966 A33 2.06644 0.00000 -0.00000 0.00001 0.00001 2.06644 A34 2.08693 -0.00000 0.00001 -0.00001 -0.00000 2.08693 A35 2.12920 -0.00000 -0.00000 0.00000 -0.00000 2.12920 A36 2.06381 -0.00000 0.00001 -0.00001 -0.00000 2.06381 A37 2.06964 -0.00000 -0.00002 0.00001 -0.00001 2.06963 A38 2.14908 0.00000 0.00001 0.00000 0.00001 2.14909 A39 2.09783 0.00000 -0.00002 0.00001 -0.00000 2.09782 A40 2.05395 -0.00000 -0.00002 0.00001 -0.00001 2.05394 A41 2.09599 -0.00000 -0.00000 -0.00000 -0.00000 2.09599 A42 2.13159 0.00000 0.00002 -0.00001 0.00001 2.13161 A43 2.23315 -0.00002 0.00001 -0.00005 -0.00004 2.23311 A44 2.04273 0.00001 -0.00001 0.00002 0.00001 2.04274 A45 2.00705 0.00001 0.00000 0.00003 0.00003 2.00708 A46 1.96759 0.00001 -0.00000 0.00001 0.00001 1.96760 A47 2.18610 -0.00001 0.00001 -0.00003 -0.00002 2.18608 A48 2.12802 0.00001 -0.00000 0.00001 0.00001 2.12803 A49 1.95280 0.00000 0.00001 -0.00000 0.00000 1.95280 A50 2.09820 -0.00000 -0.00000 -0.00000 -0.00001 2.09820 A51 2.23214 -0.00000 -0.00000 0.00001 0.00000 2.23214 A52 2.00275 0.00000 -0.00000 0.00001 0.00001 2.00276 A53 2.09934 -0.00000 0.00000 -0.00001 -0.00000 2.09933 A54 2.18108 -0.00000 -0.00000 -0.00000 -0.00000 2.18108 A55 2.11967 0.00000 0.00000 0.00001 0.00001 2.11968 A56 2.08571 -0.00000 -0.00000 -0.00000 -0.00001 2.08570 A57 2.07780 0.00000 0.00000 -0.00000 -0.00000 2.07780 A58 2.10698 -0.00000 -0.00000 0.00000 0.00000 2.10698 A59 2.10386 0.00000 0.00001 -0.00000 0.00000 2.10386 A60 2.07234 -0.00000 -0.00000 -0.00000 -0.00000 2.07233 A61 2.09040 -0.00000 -0.00000 0.00000 -0.00000 2.09040 A62 2.10067 0.00000 -0.00000 0.00000 0.00000 2.10067 A63 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A64 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A65 2.09393 -0.00000 -0.00000 0.00000 0.00000 2.09393 A66 2.09557 0.00000 -0.00000 0.00000 0.00000 2.09558 A67 2.09017 -0.00000 -0.00000 0.00000 0.00000 2.09017 A68 2.09125 0.00000 0.00000 -0.00000 -0.00000 2.09125 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A71 2.07651 -0.00000 -0.00000 -0.00001 -0.00001 2.07650 A72 2.09934 0.00000 0.00000 0.00001 0.00001 2.09935 A73 3.14169 -0.00000 -0.00000 0.00000 0.00000 3.14169 A74 3.14164 0.00001 -0.00017 0.00029 0.00012 3.14176 D1 -0.01466 0.00000 0.00001 -0.00000 0.00001 -0.01465 D2 3.06942 0.00000 0.00001 -0.00000 0.00001 3.06943 D3 0.00540 -0.00000 -0.00001 0.00000 -0.00001 0.00539 D4 3.13762 -0.00000 -0.00001 0.00002 0.00001 3.13763 D5 -2.98251 0.00000 0.00015 -0.00018 -0.00003 -2.98254 D6 -0.93799 -0.00000 0.00017 -0.00020 -0.00003 -0.93802 D7 1.21072 -0.00000 0.00014 -0.00018 -0.00003 1.21069 D8 0.00318 -0.00000 0.00001 -0.00005 -0.00004 0.00314 D9 3.13428 -0.00000 -0.00000 -0.00001 -0.00001 3.13428 D10 -0.01167 0.00000 -0.00000 0.00004 0.00004 -0.01163 D11 3.13385 0.00000 -0.00000 0.00001 0.00000 3.13385 D12 -0.01324 -0.00000 0.00002 -0.00000 0.00001 -0.01323 D13 -3.03348 -0.00000 0.00001 -0.00003 -0.00002 -3.03350 D14 0.00624 0.00000 -0.00002 0.00003 0.00002 0.00625 D15 -3.12508 -0.00000 -0.00000 -0.00001 -0.00001 -3.12509 D16 0.01657 -0.00000 -0.00001 -0.00003 -0.00003 0.01654 D17 -3.12872 0.00000 -0.00001 0.00001 0.00000 -3.12872 D18 3.02354 -0.00000 -0.00000 -0.00000 -0.00001 3.02354 D19 -0.12175 0.00000 -0.00000 0.00003 0.00003 -0.12172 D20 1.72696 0.00000 0.00001 0.00003 0.00004 1.72699 D21 -0.39108 0.00000 0.00001 0.00005 0.00006 -0.39102 D22 -2.47040 -0.00000 0.00000 0.00002 0.00003 -2.47037 D23 -1.26726 -0.00000 0.00000 -0.00000 0.00000 -1.26725 D24 2.89789 0.00000 0.00000 0.00002 0.00002 2.89792 D25 0.81857 -0.00000 -0.00000 -0.00000 -0.00001 0.81857 D26 0.02004 0.00000 -0.00001 0.00000 -0.00000 0.02003 D27 -3.06622 0.00000 -0.00000 0.00000 0.00000 -3.06622 D28 -0.01621 -0.00000 -0.00000 -0.00000 -0.00001 -0.01621 D29 3.13136 -0.00000 -0.00001 -0.00001 -0.00002 3.13134 D30 1.18758 0.00001 -0.00001 0.00002 0.00000 1.18758 D31 -0.88730 -0.00000 -0.00002 -0.00000 -0.00002 -0.88732 D32 -2.98645 -0.00000 -0.00003 -0.00000 -0.00003 -2.98648 D33 -3.00492 0.00000 -0.00002 0.00000 -0.00002 -3.00493 D34 1.20339 -0.00000 -0.00002 -0.00002 -0.00004 1.20335 D35 -0.89576 -0.00000 -0.00004 -0.00002 -0.00005 -0.89581 D36 -0.91275 0.00000 -0.00002 0.00001 -0.00001 -0.91276 D37 -2.98762 -0.00000 -0.00002 -0.00001 -0.00003 -2.98766 D38 1.19641 -0.00000 -0.00004 -0.00001 -0.00004 1.19637 D39 -0.08354 -0.00000 0.00000 -0.00000 -0.00000 -0.08355 D40 -3.10284 -0.00000 0.00001 0.00004 0.00004 -3.10280 D41 1.91179 -0.00000 -0.00000 -0.00001 -0.00001 1.91178 D42 -1.10751 0.00000 0.00000 0.00003 0.00003 -1.10747 D43 -2.25985 0.00000 0.00003 -0.00001 0.00002 -2.25984 D44 1.00403 0.00000 0.00003 0.00003 0.00006 1.00409 D45 0.20829 -0.00000 0.00002 -0.00006 -0.00004 0.20825 D46 -2.95904 -0.00000 -0.00000 -0.00004 -0.00004 -2.95908 D47 -1.81549 -0.00000 0.00004 -0.00005 -0.00001 -1.81549 D48 1.30037 -0.00000 0.00002 -0.00003 -0.00001 1.30036 D49 2.37534 0.00000 0.00001 -0.00003 -0.00002 2.37532 D50 -0.79198 0.00000 -0.00002 -0.00000 -0.00002 -0.79200 D51 -3.04087 0.00000 -0.00002 0.00003 0.00001 -3.04086 D52 0.04487 0.00000 -0.00000 0.00001 0.00000 0.04487 D53 -0.01756 -0.00000 -0.00002 -0.00001 -0.00003 -0.01759 D54 3.06817 -0.00000 -0.00001 -0.00003 -0.00004 3.06814 D55 -0.01090 0.00000 0.00003 -0.00002 0.00001 -0.01089 D56 3.06899 -0.00000 0.00003 -0.00007 -0.00004 3.06895 D57 -3.03189 0.00000 0.00004 0.00002 0.00005 -3.03184 D58 0.04800 -0.00000 0.00003 -0.00003 -0.00000 0.04800 D59 -3.13993 -0.00000 -0.00001 -0.00000 -0.00001 -3.13994 D60 -0.03603 0.00000 -0.00000 0.00004 0.00004 -0.03599 D61 0.05605 -0.00000 -0.00002 0.00002 -0.00000 0.05605 D62 -3.12323 0.00000 -0.00002 0.00006 0.00005 -3.12319 D63 -3.11994 0.00000 0.00003 0.00001 0.00004 -3.11990 D64 0.05919 0.00000 0.00004 -0.00002 0.00001 0.05920 D65 0.05977 -0.00000 0.00002 -0.00003 -0.00001 0.05977 D66 -3.04428 -0.00000 0.00003 -0.00006 -0.00003 -3.04432 D67 -0.02925 -0.00000 -0.00002 -0.00001 -0.00003 -0.02928 D68 3.07298 -0.00000 -0.00002 0.00002 0.00000 3.07298 D69 3.05419 -0.00000 -0.00002 -0.00001 -0.00003 3.05416 D70 -0.02426 0.00000 -0.00001 0.00004 0.00003 -0.02422 D71 0.03393 -0.00000 -0.00003 -0.00000 -0.00003 0.03390 D72 3.11302 -0.00000 -0.00003 -0.00001 -0.00004 3.11298 D73 -3.08237 -0.00000 -0.00001 -0.00003 -0.00003 -3.08240 D74 -0.00328 -0.00000 -0.00001 -0.00003 -0.00004 -0.00332 D75 0.00481 0.00000 0.00001 0.00000 0.00001 0.00483 D76 3.14011 0.00000 0.00002 0.00001 0.00003 3.14014 D77 -3.12652 0.00000 0.00001 -0.00002 -0.00001 -3.12653 D78 0.00878 0.00000 0.00002 -0.00002 0.00000 0.00878 D79 -3.08430 -0.00000 -0.00009 -0.00020 -0.00029 -3.08459 D80 0.05428 -0.00000 -0.00009 -0.00020 -0.00029 0.05399 D81 0.06392 -0.00000 -0.00010 -0.00020 -0.00030 0.06361 D82 -3.08069 -0.00000 -0.00010 -0.00020 -0.00030 -3.08099 D83 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D84 0.00437 -0.00000 -0.00000 -0.00001 -0.00002 0.00435 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D86 -3.13422 0.00000 -0.00000 -0.00001 -0.00001 -3.13424 D87 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D88 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D89 -0.00174 0.00000 -0.00000 0.00000 -0.00000 -0.00174 D90 3.14024 0.00000 -0.00000 0.00000 -0.00000 3.14024 D91 -0.00063 0.00000 -0.00000 0.00001 0.00000 -0.00063 D92 -3.14014 -0.00000 -0.00000 -0.00000 -0.00001 -3.14015 D93 3.13533 0.00000 0.00000 0.00002 0.00002 3.13534 D94 -0.00418 -0.00000 0.00000 0.00001 0.00001 -0.00418 D95 -0.00029 -0.00000 0.00000 -0.00001 -0.00000 -0.00029 D96 -3.14046 -0.00000 0.00001 -0.00002 -0.00001 -3.14047 D97 3.13923 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00001 -0.00000 -0.00094 D99 0.00019 0.00000 -0.00000 0.00001 0.00000 0.00019 D100 -3.14141 0.00000 0.00000 0.00001 0.00001 -3.14140 D101 3.14035 0.00000 -0.00001 0.00002 0.00001 3.14037 D102 -0.00124 0.00000 0.00000 0.00002 0.00002 -0.00122 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14075 0.00000 -0.00000 -0.00000 -0.00001 -3.14075 D106 0.00045 0.00000 -0.00000 -0.00000 -0.00001 0.00044 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001074 0.000006 NO RMS Displacement 0.000202 0.000004 NO Predicted change in Energy=-4.620081D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174844 5.357616 7.774954 2 9 0 0.039618 7.368108 1.069627 3 9 0 2.828317 10.167442 4.825087 4 8 0 2.568689 5.935598 5.052026 5 1 0 1.619225 5.751987 5.047420 6 7 0 4.947016 6.167913 1.653102 7 7 0 4.799506 8.214667 2.636535 8 7 0 4.641206 7.222432 3.555790 9 7 0 1.772464 7.738702 8.786457 10 7 0 0.084488 9.096546 16.080111 11 6 0 4.982838 7.521858 1.522064 12 6 0 4.720462 6.019624 2.947661 13 6 0 4.278902 7.531966 4.918014 14 6 0 2.759134 7.335067 5.156849 15 6 0 1.972260 8.099950 4.047494 16 6 0 1.290841 7.382793 3.062295 17 6 0 0.697462 8.074364 2.015026 18 6 0 0.725137 9.468163 1.939205 19 6 0 1.427179 10.161280 2.905029 20 6 0 2.045517 9.486982 3.924114 21 6 0 2.369618 7.854644 6.483518 22 6 0 2.085719 7.135574 7.626552 23 6 0 1.805815 5.513279 9.415462 24 6 0 1.625915 6.854768 9.786220 25 6 0 1.295622 7.315512 11.137352 26 6 0 1.203311 6.420588 12.213665 27 6 0 0.891729 6.872694 13.484780 28 6 0 0.666014 8.240710 13.701963 29 6 0 0.757038 9.144987 12.631656 30 6 0 1.069241 8.681614 11.365658 31 6 0 0.346499 8.710751 15.008291 32 1 0 5.158632 8.017991 0.577373 33 1 0 4.610757 5.090845 3.488172 34 1 0 1.256645 6.300135 3.066253 35 1 0 0.164355 9.958012 1.144230 36 1 0 2.316867 8.932618 6.595036 37 1 0 1.725408 4.634643 10.041096 38 1 0 1.380291 5.360345 12.065917 39 1 0 0.823212 6.175939 14.312796 40 1 0 0.582333 10.201768 12.802085 41 1 0 1.142156 9.372507 10.533028 42 1 0 4.564352 8.564056 5.112226 43 1 0 4.818365 6.868957 5.598808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318652 0.000000 3 F 5.680068 5.451293 0.000000 4 O 2.811318 4.930292 4.245870 0.000000 5 H 2.811348 4.574915 4.583403 0.967066 0.000000 6 N 6.768942 5.085613 5.526898 4.154887 4.771643 7 N 6.438550 5.082164 3.533931 4.000662 4.689493 8 N 5.230852 5.232288 3.683852 2.861815 3.676892 9 N 2.618132 7.917674 4.765088 4.222693 4.236852 10 N 9.344776 15.109737 11.634045 11.738037 11.630209 11 C 7.188004 4.966262 4.748793 4.561246 5.184060 12 C 5.497379 5.220700 4.930450 3.010903 3.754769 13 C 4.161365 5.727866 3.009745 2.343326 3.202960 14 C 3.332593 4.909403 2.852578 1.416253 1.953845 15 C 4.631996 3.624691 2.368968 2.459519 2.576319 16 C 5.204993 2.352977 3.636694 2.772417 2.589998 17 C 6.537594 1.351050 4.100971 4.159228 3.929185 18 C 7.283832 2.374096 3.638774 5.056417 4.926496 19 C 6.881160 3.618817 2.376941 4.875350 4.905975 20 C 5.647774 4.081832 1.373883 3.762742 3.923485 21 C 2.817959 5.914037 2.882678 2.402402 2.654550 22 C 1.786365 6.872690 4.194268 2.881213 2.963756 23 C 1.688692 8.729994 6.616517 4.449708 4.378537 24 C 2.566706 8.874618 6.085428 4.913888 4.865429 25 C 3.988998 10.145905 7.094178 6.368363 6.295760 26 C 4.666471 11.244623 8.442195 7.306747 7.209374 27 C 6.045160 12.454218 9.465518 8.648796 8.542498 28 C 6.761527 12.677922 9.337386 9.151783 9.055577 29 C 6.319961 11.719748 8.141138 8.428110 8.353229 30 C 5.016421 10.430420 6.934054 7.046339 6.986081 31 C 8.179703 14.006542 10.582015 10.571983 10.468671 32 H 8.233210 5.183529 5.300338 5.573750 6.135430 33 H 4.937746 5.650717 5.544031 2.707266 3.437678 34 H 4.889099 2.570649 4.529869 2.407829 2.087332 35 H 8.316983 2.593980 4.548545 6.101763 5.919645 36 H 3.767362 6.177677 2.217903 3.380299 3.605307 37 H 2.420761 9.528954 7.683425 5.224407 5.118254 38 H 4.363908 11.258193 8.811049 7.137077 7.033475 39 H 6.726065 13.319790 10.486619 9.426893 9.309166 40 H 7.160583 12.082000 8.287227 9.066930 9.000584 41 H 4.979234 9.735972 6.004636 6.624856 6.589966 42 H 4.804282 6.184344 2.380570 3.300770 4.072555 43 H 3.742721 6.602958 3.929242 2.496231 3.433096 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196759 1.361845 0.000000 9 N 7.964290 6.871031 5.987996 0.000000 10 N 15.503537 14.273711 13.458625 7.608573 0.000000 11 C 1.360742 1.325007 2.083846 7.945121 15.440538 12 C 1.322573 2.218392 1.350129 6.762948 14.262572 13 C 3.600925 2.437674 1.443166 4.614090 12.026364 14 C 4.292472 3.359881 2.473514 3.782921 11.383066 15 C 4.279609 3.161849 2.852207 4.756910 12.220506 16 C 4.102361 3.630980 3.390310 5.755403 13.185438 17 C 4.671643 4.151231 4.318895 6.864443 14.115496 18 C 5.366355 4.319491 4.795024 7.139524 14.160288 19 C 5.468414 3.903073 4.403441 6.370189 13.286056 20 C 4.959073 3.295619 3.464312 5.174305 12.319348 21 C 5.728958 4.564345 3.759175 2.381924 9.942773 22 C 6.693690 5.781812 4.807199 1.344348 8.905785 23 C 8.399400 7.887556 6.730260 2.312848 7.760175 24 C 8.811872 7.939710 6.931480 1.342513 6.856721 25 C 10.227446 9.238483 8.287441 2.435811 5.391642 26 C 11.207348 10.386181 9.349913 3.715792 4.833417 27 C 12.527196 11.608446 10.619120 4.857972 3.511824 28 C 12.953706 11.812287 10.944581 5.063441 2.593495 29 C 12.122191 10.821713 10.057550 4.218326 3.513761 30 C 10.755908 9.504236 8.711038 2.834763 4.834044 31 C 14.352416 13.158105 12.321501 6.456739 1.168882 32 H 2.150526 2.099477 3.125958 8.884436 16.347633 33 H 2.154212 3.243329 2.132877 6.568020 13.967451 34 H 3.953898 4.049932 3.541967 5.920834 13.362424 35 H 6.123532 5.172123 5.774186 8.118805 14.960918 36 H 6.243715 4.727439 4.190979 2.554239 9.745616 37 H 9.115268 8.780329 7.566883 3.348359 7.685760 38 H 11.036322 10.428395 9.301784 4.070041 5.634896 39 H 13.314416 12.502096 11.462347 5.820973 3.492715 40 H 12.634170 11.183538 10.528288 4.858845 3.494970 41 H 10.178382 8.779032 8.096173 2.473281 5.653755 42 H 4.225336 2.511258 2.056296 4.687838 11.859479 43 H 4.009565 3.253668 2.080926 4.493893 11.714498 11 12 13 14 15 11 C 0.000000 12 C 2.087552 0.000000 13 C 3.468156 2.522785 0.000000 14 C 4.265140 3.233839 1.550970 0.000000 15 C 3.971848 3.618011 2.530021 1.560412 0.000000 16 C 4.002811 3.692380 3.520576 2.558382 1.396160 17 C 4.348876 4.612623 4.642008 3.829896 2.399310 18 C 4.700015 5.373270 5.025078 4.363539 2.805745 19 C 4.639166 5.291582 4.370094 3.851270 2.418971 20 C 4.273104 4.486799 3.130165 2.580625 1.394434 21 C 5.617446 4.625587 2.490038 1.477069 2.480380 22 C 6.768109 5.484454 3.507614 2.567629 3.708443 23 C 8.742631 7.112243 5.515279 4.729008 5.961011 24 C 8.944844 7.552455 5.585371 4.790193 5.882466 25 C 10.300093 8.971058 6.901230 6.157001 7.165142 26 C 11.393330 9.919171 7.995058 7.283921 8.372448 27 C 12.659588 11.243566 9.235641 8.547246 9.577894 28 C 12.942243 11.705844 9.524340 8.844224 9.743452 29 C 11.996456 10.920456 8.631664 7.947133 8.732508 30 C 10.656342 9.554071 7.293541 6.574057 7.396573 31 C 14.310397 13.108490 10.893440 10.235440 11.097534 32 H 1.081431 3.131091 4.455481 5.214939 4.711840 33 H 3.148627 1.080194 2.848447 3.354032 4.040944 34 H 4.214456 3.477179 3.752394 2.774734 2.171237 35 H 5.412522 6.286603 6.087417 5.451040 3.892282 36 H 5.901923 5.250347 2.936632 2.194573 2.702232 37 H 9.566649 7.823384 6.415667 5.675980 6.927665 38 H 11.350037 9.733138 8.013140 7.316827 8.494173 39 H 13.517279 12.015793 10.101611 9.429885 10.507072 40 H 12.401018 11.477112 9.107746 8.450211 9.110016 41 H 9.968612 9.032380 6.689929 5.972359 6.661127 42 H 3.761725 3.344226 1.088306 2.184312 2.840421 43 H 4.131970 2.785594 1.092741 2.157086 3.467310 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435184 1.396134 0.000000 19 C 2.786272 2.383235 1.380612 0.000000 20 C 2.395805 2.730816 2.384035 1.369509 0.000000 21 C 3.618173 4.776171 5.094953 4.360545 3.052887 22 C 4.639546 5.856433 6.295877 5.646358 4.386204 23 C 6.642516 7.909112 8.526629 8.008310 6.782528 24 C 6.752944 7.920915 8.319668 7.636970 6.439636 25 C 8.075339 9.173357 9.463893 8.711306 7.570233 26 C 9.202232 10.344230 10.727576 10.034620 8.878555 27 C 10.442589 11.534166 11.834885 11.092008 9.978580 28 C 10.692472 11.688163 11.826775 10.992805 9.953017 29 C 9.744893 10.670642 10.697381 9.802510 8.808996 30 C 8.407251 9.377702 9.465468 8.596498 7.548398 31 C 12.056620 13.013574 13.096490 12.237682 11.240471 32 H 4.640919 4.687437 4.859370 4.892383 4.801052 33 H 4.056629 5.136674 6.054607 6.015359 5.108476 34 H 1.083205 2.136739 3.404283 3.868271 3.393263 35 H 3.402896 2.142573 1.089226 2.176340 3.389453 36 H 3.991860 4.933109 4.949462 3.989650 2.741309 37 H 7.512978 8.792391 9.487049 9.030842 7.814418 38 H 9.228408 10.433243 10.947771 10.342778 9.152083 39 H 11.324705 12.444074 12.804457 12.098962 10.971862 40 H 10.164257 10.995442 10.888560 9.933133 9.026084 41 H 7.732588 8.627820 8.604466 7.673967 6.671350 42 H 4.038994 4.978482 5.062119 4.155081 2.933928 43 H 4.375083 5.592704 6.074791 5.440219 4.165015 21 22 23 24 25 21 C 0.000000 22 C 1.379923 0.000000 23 C 3.794227 2.431129 0.000000 24 C 3.529970 2.225857 1.403360 0.000000 25 C 4.806485 3.603102 2.544257 1.465242 0.000000 26 C 6.020911 4.725617 3.002692 2.501918 1.402804 27 C 7.222606 5.984442 4.386674 3.770768 2.422733 28 C 7.426793 6.336206 5.206930 4.263248 2.798147 29 C 6.485753 5.554655 4.963178 3.754537 2.422807 30 C 5.119585 4.171856 3.792645 2.478281 1.403428 31 C 8.803277 7.745718 6.605541 5.687847 4.222760 32 H 6.533593 7.740309 9.778895 9.931568 11.266299 33 H 4.651171 5.261456 6.571067 7.189306 8.628396 34 H 3.915726 4.709739 6.421307 6.752920 8.134810 35 H 6.147792 7.326548 9.532226 9.297864 10.398320 36 H 1.085010 2.084903 4.461822 3.870211 4.928550 37 H 4.841464 3.494925 1.081611 2.236921 2.928062 38 H 6.193825 4.832911 2.688749 2.736905 2.166120 39 H 8.155183 6.871731 5.038701 4.647045 3.406647 40 H 6.973354 6.200633 5.911688 4.624598 3.407432 41 H 4.495453 3.787054 4.072228 2.670347 2.149416 42 H 2.683387 3.808677 5.952698 5.779472 6.967467 43 H 2.783999 3.413237 5.047788 5.265583 6.579103 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411755 1.403419 0.000000 29 C 2.792171 2.430900 1.404122 0.000000 30 C 2.418539 2.791842 2.411495 1.383811 0.000000 31 C 3.713342 2.448841 1.424613 2.450612 3.713756 32 H 12.393529 13.642555 13.874008 12.882154 11.556410 33 H 9.461138 10.813802 11.393163 10.718699 9.353649 34 H 9.148360 10.440626 10.827419 9.991982 8.636358 35 H 11.667270 12.741171 12.684536 11.531402 10.340483 36 H 6.254542 7.330953 7.328879 6.238505 4.937449 37 H 2.860462 4.190805 5.246712 5.290740 4.308479 38 H 1.085019 2.130507 3.388708 3.877114 3.408510 39 H 2.147249 1.084331 2.158960 3.412603 3.876153 40 H 3.876747 3.412408 2.159289 1.084599 2.147386 41 H 3.397368 3.876160 3.398503 2.145768 1.084399 42 H 8.143801 9.297770 9.438494 8.448369 7.164847 43 H 7.551555 8.809485 9.207868 8.434194 7.113242 31 32 33 34 35 31 C 0.000000 32 H 15.227868 0.000000 33 H 12.806279 4.164265 0.000000 34 H 12.216862 4.936705 3.590329 0.000000 35 H 13.921244 5.387747 6.996705 4.274031 0.000000 36 H 8.643752 6.717473 5.447362 4.528393 5.949456 37 H 6.571840 10.620552 7.174550 7.186239 10.484721 38 H 4.577282 12.382471 9.169856 9.049444 11.912191 39 H 2.671375 14.520705 11.519350 11.255577 13.716753 40 H 2.673218 13.234613 11.362161 10.510179 11.667892 41 H 4.593362 10.820437 8.943926 8.074980 9.457718 42 H 10.758435 4.606110 3.834436 4.500252 6.086714 43 H 10.579611 5.162449 2.767593 4.407181 7.144602 36 37 38 39 40 36 H 0.000000 37 H 5.540554 0.000000 38 H 6.600670 2.178451 0.000000 39 H 8.330313 4.630008 2.454383 0.000000 40 H 6.568623 6.318430 4.961658 4.306688 0.000000 41 H 4.132944 4.798909 4.301616 4.960486 2.479858 42 H 2.717674 6.913295 8.291914 10.215171 8.813201 43 H 3.392441 5.855977 7.477952 9.611197 8.996599 41 42 43 41 H 0.000000 42 H 6.461433 0.000000 43 H 6.642951 1.781754 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): 0.3450010 0.0570268 0.0542947 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 2809.4476333358 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.000208 -0.000111 0.000047 Rot= 1.000000 0.000002 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 999. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 468. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2665 609. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788742 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001863 -0.000001556 0.000001097 2 9 0.000002200 0.000000806 0.000000111 3 9 0.000005391 0.000001932 0.000003647 4 8 -0.000004156 -0.000000867 0.000000750 5 1 0.000001536 -0.000000828 -0.000000183 6 7 0.000002446 -0.000003048 0.000001654 7 7 0.000002250 -0.000003198 0.000001998 8 7 -0.000000080 -0.000001309 0.000004179 9 7 -0.000001084 -0.000000173 -0.000000922 10 7 -0.000002526 0.000003224 -0.000000018 11 6 0.000001861 -0.000003481 -0.000000509 12 6 0.000000162 -0.000002592 -0.000002267 13 6 0.000005251 -0.000000541 -0.000000615 14 6 0.000001295 -0.000001267 0.000001615 15 6 0.000001192 -0.000000667 0.000000582 16 6 0.000000155 0.000000356 -0.000001311 17 6 0.000002168 -0.000002290 -0.000002235 18 6 0.000002672 0.000002608 -0.000001082 19 6 0.000004815 -0.000001448 0.000001858 20 6 -0.000002710 -0.000001738 -0.000006928 21 6 -0.000001421 0.000000189 0.000000712 22 6 0.000000768 0.000002415 -0.000000542 23 6 -0.000001977 0.000001093 0.000001302 24 6 -0.000001301 0.000000225 -0.000001490 25 6 -0.000001606 0.000000140 0.000001414 26 6 -0.000002513 0.000000774 -0.000000862 27 6 -0.000002802 0.000000901 0.000000457 28 6 -0.000002292 0.000002670 0.000000782 29 6 -0.000001118 0.000002910 -0.000001724 30 6 -0.000001336 0.000003159 0.000000053 31 6 -0.000002090 0.000001537 -0.000003231 32 1 0.000002349 -0.000003003 0.000001735 33 1 -0.000000418 -0.000000718 0.000001199 34 1 0.000001048 0.000000283 0.000001162 35 1 0.000003446 -0.000000800 -0.000000891 36 1 0.000000813 -0.000000741 -0.000000966 37 1 -0.000003106 0.000001298 -0.000000112 38 1 -0.000003278 0.000002070 0.000000469 39 1 -0.000003501 0.000002527 -0.000000854 40 1 -0.000000455 0.000001394 -0.000001174 41 1 -0.000000291 0.000000708 -0.000000383 42 1 0.000001059 -0.000002175 0.000000680 43 1 -0.000000953 -0.000000779 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006928 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005636 RMS 0.000000758 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.76D-09 DEPred=-4.62D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.66D-04 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00260 0.00593 0.00911 0.01051 0.01176 Eigenvalues --- 0.01235 0.01523 0.01583 0.01656 0.01788 Eigenvalues --- 0.01804 0.01827 0.02002 0.02041 0.02048 Eigenvalues --- 0.02065 0.02120 0.02127 0.02159 0.02171 Eigenvalues --- 0.02172 0.02188 0.02206 0.02210 0.02218 Eigenvalues --- 0.02236 0.02286 0.02295 0.02346 0.02437 Eigenvalues --- 0.02462 0.02479 0.02505 0.03607 0.04958 Eigenvalues --- 0.05246 0.05536 0.06485 0.07013 0.07437 Eigenvalues --- 0.08354 0.08564 0.09238 0.12628 0.13385 Eigenvalues --- 0.15464 0.15830 0.15890 0.15989 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16045 0.16126 Eigenvalues --- 0.16316 0.17564 0.20495 0.22046 0.22366 Eigenvalues --- 0.22926 0.22999 0.23418 0.23643 0.23929 Eigenvalues --- 0.24022 0.24346 0.24602 0.24892 0.24965 Eigenvalues --- 0.25017 0.25061 0.25478 0.26091 0.26143 Eigenvalues --- 0.26424 0.29508 0.32294 0.33957 0.34136 Eigenvalues --- 0.34307 0.34682 0.34858 0.35027 0.35074 Eigenvalues --- 0.35142 0.35184 0.35285 0.35457 0.35625 Eigenvalues --- 0.35936 0.36170 0.37047 0.37841 0.39362 Eigenvalues --- 0.40314 0.41312 0.41461 0.41744 0.42299 Eigenvalues --- 0.43374 0.44205 0.44668 0.44867 0.45445 Eigenvalues --- 0.45730 0.46422 0.46666 0.46714 0.48650 Eigenvalues --- 0.48898 0.50843 0.51104 0.51754 0.52072 Eigenvalues --- 0.53130 0.54466 0.54787 0.54992 0.56193 Eigenvalues --- 0.58809 0.65732 1.22478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.12462382D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09952 -0.09952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003737 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 3.37574 0.00000 0.00000 0.00001 0.00001 3.37575 R2 3.19117 -0.00000 0.00000 -0.00000 -0.00000 3.19117 R3 2.55311 -0.00000 -0.00000 -0.00000 -0.00000 2.55311 R4 2.59626 0.00001 0.00000 0.00001 0.00002 2.59628 R5 1.82749 -0.00000 -0.00000 -0.00000 -0.00000 1.82749 R6 2.67633 0.00000 -0.00000 0.00000 0.00000 2.67633 R7 2.57143 -0.00000 0.00000 -0.00000 -0.00000 2.57143 R8 2.49930 -0.00000 -0.00000 -0.00000 -0.00000 2.49930 R9 2.57351 -0.00000 0.00000 -0.00000 -0.00000 2.57351 R10 2.50390 0.00000 -0.00000 0.00000 0.00000 2.50390 R11 2.55137 0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72719 -0.00000 -0.00000 -0.00000 -0.00000 2.72719 R13 2.54045 -0.00000 -0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 0.00000 -0.00000 -0.00000 -0.00000 2.53698 R15 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 R16 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R17 2.04127 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R18 2.93091 0.00000 -0.00000 0.00001 0.00001 2.93092 R19 2.05660 -0.00000 -0.00000 -0.00000 -0.00000 2.05660 R20 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R21 2.94875 0.00000 -0.00000 0.00000 0.00000 2.94875 R22 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R23 2.63836 -0.00000 -0.00000 0.00000 0.00000 2.63836 R24 2.63510 0.00000 -0.00000 0.00000 0.00000 2.63510 R25 2.62335 -0.00000 0.00000 0.00000 0.00000 2.62335 R26 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R27 2.63831 0.00000 0.00000 0.00000 0.00000 2.63831 R28 2.60898 0.00000 0.00000 0.00000 0.00000 2.60898 R29 2.05834 -0.00000 -0.00000 -0.00000 -0.00000 2.05834 R30 2.58800 -0.00000 -0.00000 -0.00001 -0.00001 2.58799 R31 2.60768 -0.00000 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-0.00000 1.78271 A4 1.77509 0.00000 -0.00000 0.00000 0.00000 1.77509 A5 1.91583 -0.00000 0.00000 -0.00001 -0.00000 1.91583 A6 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A7 2.25361 0.00000 0.00000 0.00001 0.00001 2.25362 A8 1.95257 0.00000 -0.00000 0.00000 0.00000 1.95257 A9 2.02152 0.00000 0.00000 0.00000 0.00000 2.02152 A10 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A11 2.11457 -0.00000 -0.00000 -0.00000 -0.00000 2.11456 A12 1.92949 0.00000 -0.00000 0.00001 0.00000 1.92949 A13 2.21879 -0.00000 0.00000 0.00000 0.00000 2.21879 A14 2.13490 -0.00000 0.00000 -0.00001 -0.00001 2.13490 A15 1.94349 0.00000 -0.00000 0.00001 0.00000 1.94349 A16 1.88179 -0.00000 0.00000 0.00000 0.00000 1.88179 A17 1.91134 -0.00000 0.00000 0.00000 0.00000 1.91134 A18 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A19 1.88681 -0.00000 -0.00000 -0.00001 -0.00001 1.88680 A20 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 0.00000 -0.00000 0.00001 0.00000 1.81916 A22 1.94329 -0.00000 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-0.00000 0.00000 -0.00000 -0.00029 D96 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14047 D97 3.13924 -0.00000 0.00000 -0.00000 0.00000 3.13924 D98 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D99 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D100 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D101 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D102 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D103 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D106 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.475667D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174855 5.357613 7.774957 2 9 0 0.039570 7.368117 1.069627 3 9 0 2.828318 10.167432 4.825072 4 8 0 2.568660 5.935589 5.052024 5 1 0 1.619200 5.751967 5.047403 6 7 0 4.947092 6.167926 1.653117 7 7 0 4.799565 8.214671 2.636569 8 7 0 4.641206 7.222429 3.555805 9 7 0 1.772420 7.738699 8.786444 10 7 0 0.084526 9.096544 16.080118 11 6 0 4.982939 7.521871 1.522097 12 6 0 4.720462 6.019627 2.947660 13 6 0 4.278880 7.531963 4.918021 14 6 0 2.759104 7.335060 5.156841 15 6 0 1.972235 8.099944 4.047482 16 6 0 1.290801 7.382792 3.062290 17 6 0 0.697433 8.074366 2.015016 18 6 0 0.725128 9.468166 1.939188 19 6 0 1.427183 10.161278 2.905008 20 6 0 2.045508 9.486975 3.924093 21 6 0 2.369567 7.854640 6.483504 22 6 0 2.085689 7.135572 7.626542 23 6 0 1.805838 5.513282 9.415468 24 6 0 1.625906 6.854770 9.786215 25 6 0 1.295623 7.315512 11.137351 26 6 0 1.203314 6.420588 12.213663 27 6 0 0.891741 6.872693 13.484779 28 6 0 0.666033 8.240712 13.701966 29 6 0 0.757056 9.144990 12.631659 30 6 0 1.069249 8.681617 11.365660 31 6 0 0.346525 8.710750 15.008294 32 1 0 5.158786 8.018015 0.577423 33 1 0 4.610714 5.090846 3.488157 34 1 0 1.256592 6.300136 3.066263 35 1 0 0.164348 9.958014 1.144212 36 1 0 2.316792 8.932613 6.595007 37 1 0 1.725456 4.634651 10.041109 38 1 0 1.380288 5.360345 12.065915 39 1 0 0.823224 6.175938 14.312795 40 1 0 0.582358 10.201771 12.802091 41 1 0 1.142163 9.372508 10.533029 42 1 0 4.564326 8.564052 5.112240 43 1 0 4.818328 6.868955 5.598826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318676 0.000000 3 F 5.680070 5.451298 0.000000 4 O 2.811317 4.930306 4.245871 0.000000 5 H 2.811373 4.574918 4.583419 0.967064 0.000000 6 N 6.768961 5.085735 5.526893 4.154935 4.771694 7 N 6.438549 5.082275 3.533927 4.000697 4.689537 8 N 5.230838 5.232338 3.683835 2.861831 3.676907 9 N 2.618135 7.917662 4.765095 4.222688 4.236863 10 N 9.344773 15.109743 11.634056 11.738033 11.630229 11 C 7.188018 4.966414 4.748792 4.561295 5.184118 12 C 5.497379 5.220745 4.930432 3.010924 3.754782 13 C 4.161346 5.727891 3.009728 2.343335 3.202971 14 C 3.332593 4.909407 2.852576 1.416254 1.953853 15 C 4.632009 3.624691 2.368972 2.459524 2.576329 16 C 5.205011 2.352977 3.636699 2.772429 2.590002 17 C 6.537617 1.351049 4.100977 4.159240 3.929194 18 C 7.283856 2.374096 3.638778 5.056427 4.926510 19 C 6.881179 3.618818 2.376944 4.875356 4.905992 20 C 5.647789 4.081828 1.373891 3.762746 3.923500 21 C 2.817962 5.914022 2.882681 2.402401 2.654557 22 C 1.786369 6.872686 4.194271 2.881209 2.963770 23 C 1.688692 8.730015 6.616517 4.449706 4.378560 24 C 2.566706 8.874621 6.085430 4.913883 4.865445 25 C 3.988999 10.145911 7.094185 6.368361 6.295780 26 C 4.666467 11.244628 8.442200 7.306741 7.209389 27 C 6.045157 12.454222 9.465525 8.648791 8.542514 28 C 6.761526 12.677928 9.337396 9.151780 9.055597 29 C 6.319963 11.719755 8.141149 8.428109 8.353253 30 C 5.016425 10.430428 6.934065 7.046340 6.986105 31 C 8.179700 14.006546 10.582024 10.571978 10.468689 32 H 8.233230 5.183725 5.300339 5.573805 6.135500 33 H 4.937735 5.650718 5.544006 2.707260 3.437657 34 H 4.889105 2.570658 4.529869 2.407833 2.087316 35 H 8.317007 2.593973 4.548552 6.101771 5.919656 36 H 3.767367 6.177639 2.217905 3.380294 3.605305 37 H 2.420760 9.528984 7.683424 5.224404 5.118279 38 H 4.363904 11.258198 8.811054 7.137072 7.033488 39 H 6.726060 13.319793 10.486625 9.426886 9.309179 40 H 7.160586 12.082008 8.287240 9.066931 9.000610 41 H 4.979236 9.735978 6.004648 6.624856 6.589990 42 H 4.804257 6.184367 2.380549 3.300777 4.072566 43 H 3.742679 6.602979 3.929222 2.496231 3.433096 6 7 8 9 10 6 N 0.000000 7 N 2.275546 0.000000 8 N 2.196763 1.361843 0.000000 9 N 7.964309 6.871035 5.987992 0.000000 10 N 15.503538 14.273693 13.458605 7.608575 0.000000 11 C 1.360742 1.325008 2.083846 7.945136 15.440531 12 C 1.322571 2.218389 1.350131 6.762954 14.262565 13 C 3.600931 2.437669 1.443164 4.614085 12.026343 14 C 4.292502 3.359906 2.473522 3.782920 11.383065 15 C 4.279656 3.161904 2.852224 4.756909 12.220515 16 C 4.102454 3.631072 3.390352 5.755395 13.185443 17 C 4.671733 4.151325 4.318932 6.864438 14.115509 18 C 5.366414 4.319563 4.795044 7.139523 14.160310 19 C 5.468442 3.903114 4.403443 6.370194 13.286080 20 C 4.959094 3.295650 3.464311 5.174312 12.319368 21 C 5.728985 4.564364 3.759182 2.381924 9.942774 22 C 6.693712 5.781818 4.807194 1.344348 8.905785 23 C 8.399412 7.887546 6.730240 2.312848 7.760170 24 C 8.811885 7.939703 6.931465 1.342512 6.856721 25 C 10.227457 9.238474 8.287426 2.435813 5.391639 26 C 11.207356 10.386168 9.349896 3.715794 4.833415 27 C 12.527202 11.608431 10.619102 4.857974 3.511822 28 C 12.953712 11.812272 10.944563 5.063444 2.593493 29 C 12.122198 10.821700 10.057533 4.218328 3.513761 30 C 10.755919 9.504227 8.711024 2.834766 4.834041 31 C 14.352419 13.158087 12.321481 6.456739 1.168882 32 H 2.150526 2.099475 3.125957 8.884454 16.347626 33 H 2.154210 3.243324 2.132874 6.568020 13.967444 34 H 3.954018 4.050030 3.542018 5.920811 13.362412 35 H 6.123593 5.172196 5.774207 8.118803 14.960942 36 H 6.243737 4.727456 4.190987 2.554245 9.745625 37 H 9.115277 8.780314 7.566859 3.348358 7.685752 38 H 11.036332 10.428384 9.301769 4.070044 5.634893 39 H 13.314420 12.502079 11.462327 5.820974 3.492713 40 H 12.634177 11.183526 10.528272 4.858847 3.494971 41 H 10.178392 8.779024 8.096159 2.473280 5.653755 42 H 4.225335 2.511245 2.056295 4.687827 11.859448 43 H 4.009569 3.253655 2.080925 4.493875 11.714457 11 12 13 14 15 11 C 0.000000 12 C 2.087548 0.000000 13 C 3.468155 2.522791 0.000000 14 C 4.265173 3.233847 1.550975 0.000000 15 C 3.971910 3.618021 2.530030 1.560412 0.000000 16 C 4.002925 3.692415 3.520597 2.558386 1.396160 17 C 4.348997 4.612649 4.642025 3.829899 2.399311 18 C 4.700104 5.373279 5.025085 4.363541 2.805746 19 C 4.639214 5.291576 4.370091 3.851269 2.418972 20 C 4.273139 4.486791 3.130162 2.580625 1.394435 21 C 5.617473 4.625599 2.490046 1.477070 2.480372 22 C 6.768126 5.484460 3.507606 2.567627 3.708444 23 C 8.742636 7.112239 5.515254 4.729005 5.961021 24 C 8.944849 7.552454 5.585353 4.790190 5.882470 25 C 10.300097 8.971058 6.901213 6.157001 7.165151 26 C 11.393330 9.919168 7.995039 7.283919 8.372454 27 C 12.659585 11.243563 9.235621 8.547244 9.577901 28 C 12.942241 11.705840 9.524320 8.844224 9.743461 29 C 11.996456 10.920453 8.631646 7.947134 8.732518 30 C 10.656346 9.554071 7.293523 6.574060 7.396584 31 C 14.310391 13.108484 10.893419 10.235438 11.097541 32 H 1.081430 3.131087 4.455477 5.214976 4.711913 33 H 3.148622 1.080192 2.848451 3.354022 4.040926 34 H 4.214587 3.477233 3.752416 2.774730 2.171231 35 H 5.412615 6.286611 6.087424 5.451040 3.892281 36 H 5.901944 5.250357 2.936646 2.194570 2.702211 37 H 9.566650 7.823377 6.415638 5.675976 6.927678 38 H 11.350038 9.733138 8.013123 7.316825 8.494178 39 H 13.517274 12.015789 10.101590 9.429882 10.507077 40 H 12.401017 11.477109 9.107728 8.450213 9.110028 41 H 9.968616 9.032378 6.689911 5.972360 6.661138 42 H 3.761715 3.344231 1.088305 2.184316 2.840429 43 H 4.131963 2.785609 1.092739 2.157083 3.467311 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786274 2.383238 1.380613 0.000000 20 C 2.395803 2.730814 2.384031 1.369505 0.000000 21 C 3.618160 4.776159 5.094943 4.360539 3.052886 22 C 4.639544 5.856434 6.295881 5.646363 4.386211 23 C 6.642530 7.909133 8.526652 8.008329 6.782542 24 C 6.752946 7.920922 8.319680 7.636983 6.439646 25 C 8.075344 9.173369 9.463910 8.711324 7.570249 26 C 9.202235 10.344240 10.727592 10.034637 8.878569 27 C 10.442593 11.534177 11.834902 11.092027 9.978596 28 C 10.692477 11.688176 11.826795 10.992826 9.953036 29 C 9.744899 10.670656 10.697401 9.802533 8.809016 30 C 8.407258 9.377715 9.465487 8.596520 7.548417 31 C 12.056623 13.013585 13.096509 12.237704 11.240489 32 H 4.641053 4.687592 4.859492 4.892452 4.801098 33 H 4.056624 5.136662 6.054586 6.015331 5.108451 34 H 1.083204 2.136743 3.404287 3.868272 3.393259 35 H 3.402893 2.142570 1.089225 2.176343 3.389451 36 H 3.991829 4.933075 4.949430 3.989626 2.741295 37 H 7.512997 8.792419 9.487078 9.030865 7.814433 38 H 9.228411 10.433253 10.947786 10.342793 9.152096 39 H 11.324707 12.444083 12.804473 12.098979 10.971876 40 H 10.164264 10.995457 10.888582 9.933158 9.026106 41 H 7.732594 8.627833 8.604485 7.673989 6.671370 42 H 4.039014 4.978498 5.062126 4.155078 2.933927 43 H 4.375099 5.592717 6.074795 5.440212 4.165008 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794227 2.431130 0.000000 24 C 3.529968 2.225856 1.403359 0.000000 25 C 4.806487 3.603105 2.544255 1.465244 0.000000 26 C 6.020912 4.725618 3.002688 2.501920 1.402803 27 C 7.222607 5.984443 4.386669 3.770769 2.422731 28 C 7.426794 6.336208 5.206927 4.263249 2.798147 29 C 6.485754 5.554657 4.963177 3.754538 2.422808 30 C 5.119587 4.171859 3.792645 2.478283 1.403429 31 C 8.803277 7.745718 6.605536 5.687846 4.222757 32 H 6.533622 7.740330 9.778905 9.931577 11.266305 33 H 4.651172 5.261453 6.571058 7.189301 8.628392 34 H 3.915703 4.709724 6.421308 6.752908 8.134800 35 H 6.147780 7.326550 9.532250 9.297875 10.398338 36 H 1.085009 2.084906 4.461826 3.870215 4.928559 37 H 4.841463 3.494925 1.081611 2.236920 2.928058 38 H 6.193827 4.832913 2.688745 2.736908 2.166120 39 H 8.155183 6.871731 5.038696 4.647046 3.406645 40 H 6.973355 6.200636 5.911687 4.624599 3.407432 41 H 4.495453 3.787055 4.072226 2.670345 2.149415 42 H 2.683393 3.808663 5.952665 5.779446 6.967441 43 H 2.784000 3.413215 5.047742 5.265547 6.579067 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792173 2.430902 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448839 1.424611 2.450611 3.713753 32 H 12.393531 13.642554 13.874006 12.882154 11.556416 33 H 9.461134 10.813797 11.393158 10.718693 9.353645 34 H 9.148348 10.440613 10.827408 9.991973 8.636350 35 H 11.667286 12.741189 12.684557 11.531424 10.340504 36 H 6.254550 7.330962 7.328888 6.238513 4.937458 37 H 2.860454 4.190797 5.246706 5.290738 4.308478 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147248 1.084330 2.158960 3.412603 3.876152 40 H 3.876748 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145768 1.084399 42 H 8.143774 9.297741 9.438465 8.448340 7.164820 43 H 7.551518 8.809447 9.207830 8.434156 7.113207 31 32 33 34 35 31 C 0.000000 32 H 15.227862 0.000000 33 H 12.806271 4.164261 0.000000 34 H 12.216849 4.936857 3.590336 0.000000 35 H 13.921265 5.387881 6.996683 4.274032 0.000000 36 H 8.643760 6.717495 5.447364 4.528355 5.949423 37 H 6.571832 10.620558 7.174539 7.186247 10.484752 38 H 4.577279 12.382475 9.169853 9.049433 11.912206 39 H 2.671373 14.520702 11.519344 11.255563 13.716770 40 H 2.673218 13.234613 11.362155 10.510170 11.667917 41 H 4.593361 10.820444 8.943920 8.074971 9.457739 42 H 10.758404 4.606094 3.834443 4.500271 6.086721 43 H 10.579571 5.162435 2.767616 4.407198 7.144606 36 37 38 39 40 36 H 0.000000 37 H 5.540557 0.000000 38 H 6.600680 2.178442 0.000000 39 H 8.330321 4.629999 2.454380 0.000000 40 H 6.568631 6.318427 4.961658 4.306689 0.000000 41 H 4.132950 4.798907 4.301615 4.960484 2.479859 42 H 2.717691 6.913257 8.291889 10.215143 8.813172 43 H 3.392453 5.855924 7.477918 9.611159 8.996562 41 42 43 41 H 0.000000 42 H 6.461405 0.000000 43 H 6.642915 1.781751 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): 0.3449964 0.0570267 0.0542947 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 2809.4439178660 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.000003 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2001. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2882 544. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2001. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2669 2460. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001687 -0.000000243 0.000000896 2 9 0.000002163 0.000000400 -0.000000391 3 9 0.000002944 -0.000000092 0.000000705 4 8 -0.000000224 -0.000000171 -0.000000438 5 1 -0.000000188 0.000000141 0.000000284 6 7 -0.000000204 -0.000001967 0.000001341 7 7 0.000002602 -0.000002911 0.000000620 8 7 -0.000001064 -0.000002157 0.000001684 9 7 -0.000000182 0.000000055 -0.000000735 10 7 -0.000002569 0.000002909 -0.000000885 11 6 0.000002625 -0.000002058 0.000000027 12 6 0.000002330 -0.000002758 0.000001416 13 6 0.000000983 -0.000002064 0.000000647 14 6 0.000000343 -0.000000825 0.000001033 15 6 0.000001963 -0.000000897 0.000000235 16 6 0.000001431 0.000000385 -0.000000763 17 6 0.000001910 -0.000000746 -0.000001202 18 6 0.000002920 0.000000641 -0.000000593 19 6 0.000003560 -0.000000686 -0.000000176 20 6 0.000000942 -0.000000682 -0.000002038 21 6 0.000000141 -0.000000174 -0.000000620 22 6 -0.000000479 0.000001179 0.000000246 23 6 -0.000002049 0.000000691 0.000000227 24 6 -0.000001760 0.000000712 0.000000514 25 6 -0.000001806 0.000001235 0.000000004 26 6 -0.000002427 0.000001282 -0.000000565 27 6 -0.000002908 0.000002067 0.000000090 28 6 -0.000002172 0.000001855 -0.000000626 29 6 -0.000001157 0.000002158 -0.000001003 30 6 -0.000000999 0.000001352 -0.000000684 31 6 -0.000002102 0.000002408 -0.000000991 32 1 0.000002473 -0.000002881 0.000000999 33 1 -0.000000465 -0.000001821 0.000001598 34 1 0.000000647 -0.000000188 0.000000235 35 1 0.000003406 -0.000000070 -0.000001185 36 1 0.000000738 -0.000000171 -0.000000309 37 1 -0.000003002 0.000000906 0.000000212 38 1 -0.000003251 0.000001584 0.000000267 39 1 -0.000003566 0.000002158 -0.000000290 40 1 -0.000000610 0.000001882 -0.000001040 41 1 -0.000000279 0.000001193 -0.000000625 42 1 0.000000952 -0.000001976 0.000000430 43 1 0.000000079 -0.000001651 0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003566 RMS 0.000001521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001310 RMS 0.000000263 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.93D-10 DEPred=-3.48D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.59D-04 DXMaxT set to 3.86D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00256 0.00593 0.00864 0.00998 0.01143 Eigenvalues --- 0.01221 0.01525 0.01570 0.01599 0.01793 Eigenvalues --- 0.01806 0.01827 0.01994 0.02041 0.02049 Eigenvalues --- 0.02069 0.02120 0.02127 0.02161 0.02170 Eigenvalues --- 0.02172 0.02186 0.02206 0.02210 0.02216 Eigenvalues --- 0.02241 0.02272 0.02300 0.02374 0.02434 Eigenvalues --- 0.02463 0.02474 0.02984 0.03620 0.04965 Eigenvalues --- 0.05257 0.05548 0.06542 0.07005 0.07453 Eigenvalues --- 0.08532 0.08575 0.09157 0.12596 0.13310 Eigenvalues --- 0.14916 0.15752 0.15847 0.15983 0.16000 Eigenvalues --- 0.16004 0.16007 0.16023 0.16034 0.16166 Eigenvalues --- 0.16359 0.17431 0.20441 0.22037 0.22416 Eigenvalues --- 0.22895 0.23051 0.23412 0.23637 0.23945 Eigenvalues --- 0.24041 0.24124 0.24683 0.24955 0.24987 Eigenvalues --- 0.25022 0.25094 0.25621 0.25974 0.26093 Eigenvalues --- 0.26614 0.30692 0.32288 0.33740 0.34152 Eigenvalues --- 0.34314 0.34714 0.34855 0.35031 0.35084 Eigenvalues --- 0.35144 0.35180 0.35277 0.35464 0.35636 Eigenvalues --- 0.35832 0.36154 0.37118 0.37738 0.39663 Eigenvalues --- 0.40271 0.41276 0.41497 0.41840 0.42290 Eigenvalues --- 0.43160 0.43657 0.44548 0.44940 0.45306 Eigenvalues --- 0.45746 0.46430 0.46648 0.46731 0.48635 Eigenvalues --- 0.48930 0.50780 0.51066 0.51288 0.52202 Eigenvalues --- 0.53154 0.54504 0.54869 0.54997 0.56196 Eigenvalues --- 0.58997 0.65976 1.22424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.00032913D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56260922D-03 Quartic linear search produced a step of -0.01581. Iteration 1 RMS(Cart)= 0.00001869 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 3.37575 0.00000 -0.00000 0.00000 0.00000 3.37575 R2 3.19117 -0.00000 0.00000 0.00000 0.00000 3.19117 R3 2.55311 -0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 0.00000 -0.00000 0.00001 0.00001 2.59628 R5 1.82749 -0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.67633 -0.00000 -0.00000 -0.00000 -0.00000 2.67633 R7 2.57143 0.00000 0.00000 -0.00000 -0.00000 2.57143 R8 2.49930 0.00000 0.00000 -0.00000 -0.00000 2.49930 R9 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 0.00000 -0.00000 0.00000 0.00000 2.50390 R11 2.55138 -0.00000 -0.00000 0.00000 0.00000 2.55138 R12 2.72719 -0.00000 0.00000 -0.00000 -0.00000 2.72718 R13 2.54045 -0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.20887 0.00000 -0.00000 0.00000 0.00000 2.20887 R16 2.04361 0.00000 0.00000 -0.00000 -0.00000 2.04361 R17 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93092 -0.00000 -0.00000 0.00000 0.00000 2.93092 R19 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 R20 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R21 2.94875 -0.00000 -0.00000 0.00000 0.00000 2.94875 R22 2.79126 0.00000 -0.00000 0.00000 0.00000 2.79126 R23 2.63836 -0.00000 -0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 0.00000 -0.00000 0.00000 0.00000 2.63510 R25 2.62335 -0.00000 -0.00000 -0.00000 -0.00000 2.62335 R26 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63831 0.00000 -0.00000 0.00000 0.00000 2.63832 R28 2.60898 0.00000 -0.00000 0.00000 0.00000 2.60898 R29 2.05834 -0.00000 0.00000 -0.00000 -0.00000 2.05834 R30 2.58799 -0.00000 0.00000 -0.00000 -0.00000 2.58799 R31 2.60767 0.00000 0.00000 0.00000 0.00000 2.60767 R32 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.04395 -0.00000 0.00000 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2.25362 0.00000 -0.00000 0.00000 0.00000 2.25362 A8 1.95257 0.00000 -0.00000 0.00000 0.00000 1.95257 A9 2.02152 -0.00000 -0.00000 -0.00000 -0.00000 2.02152 A10 2.14705 0.00000 -0.00000 0.00000 0.00000 2.14705 A11 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A12 1.92949 -0.00000 -0.00000 0.00000 0.00000 1.92949 A13 2.21879 0.00000 -0.00000 0.00000 0.00000 2.21879 A14 2.13490 -0.00000 0.00000 -0.00000 -0.00000 2.13489 A15 1.94349 -0.00000 -0.00000 -0.00000 -0.00000 1.94349 A16 1.88179 0.00000 -0.00000 -0.00000 -0.00000 1.88179 A17 1.91134 0.00000 -0.00000 0.00001 0.00001 1.91135 A18 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A19 1.88680 0.00000 0.00000 -0.00000 -0.00000 1.88680 A20 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A21 1.81916 -0.00000 -0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 -0.00000 -0.00000 -0.00000 -0.00000 1.94330 A23 1.95909 0.00000 0.00000 0.00000 0.00000 1.95909 A24 1.89909 -0.00000 -0.00000 -0.00000 -0.00000 1.89908 A25 1.93057 0.00000 -0.00000 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2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A45 2.00709 -0.00000 -0.00000 0.00000 0.00000 2.00709 A46 1.96760 -0.00000 0.00000 -0.00000 -0.00000 1.96760 A47 2.18608 0.00000 -0.00000 0.00000 0.00000 2.18608 A48 2.12803 0.00000 -0.00000 0.00000 0.00000 2.12803 A49 1.95280 0.00000 -0.00000 0.00000 0.00000 1.95281 A50 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A51 2.23214 0.00000 -0.00000 -0.00000 -0.00000 2.23214 A52 2.00276 -0.00000 -0.00000 -0.00000 -0.00000 2.00276 A53 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09934 A54 2.18108 0.00000 0.00000 -0.00000 -0.00000 2.18108 A55 2.11968 0.00000 -0.00000 0.00000 0.00000 2.11968 A56 2.08570 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A57 2.07780 0.00000 -0.00000 0.00000 0.00000 2.07780 A58 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A59 2.10386 0.00000 -0.00000 0.00000 0.00000 2.10386 A60 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A61 2.09040 -0.00000 -0.00000 -0.00000 -0.00000 2.09040 A62 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A63 2.09211 0.00000 -0.00000 0.00000 -0.00000 2.09211 A64 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09368 A65 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A67 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09125 0.00000 -0.00000 0.00000 0.00000 2.09125 A69 2.10176 0.00000 -0.00000 0.00000 0.00000 2.10176 A70 2.10734 0.00000 -0.00000 0.00000 0.00000 2.10734 A71 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07649 A72 2.09935 -0.00000 -0.00000 0.00000 0.00000 2.09935 A73 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 A74 3.14177 -0.00000 -0.00000 0.00000 0.00000 3.14177 D1 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01465 D2 3.06942 0.00000 0.00000 0.00000 0.00000 3.06943 D3 0.00539 -0.00000 -0.00000 -0.00000 -0.00000 0.00539 D4 3.13763 -0.00000 0.00000 -0.00001 -0.00001 3.13763 D5 -2.98254 0.00000 -0.00000 -0.00001 -0.00001 -2.98254 D6 -0.93800 -0.00000 -0.00000 -0.00001 -0.00001 -0.93802 D7 1.21069 -0.00000 -0.00000 -0.00001 -0.00001 1.21068 D8 0.00316 -0.00000 -0.00000 -0.00002 -0.00002 0.00314 D9 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D10 -0.01164 0.00000 0.00000 0.00002 0.00002 -0.01162 D11 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D12 -0.01324 0.00000 0.00000 0.00001 0.00001 -0.01323 D13 -3.03353 0.00000 0.00000 -0.00000 -0.00000 -3.03353 D14 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D15 -3.12509 -0.00000 -0.00000 -0.00001 -0.00001 -3.12510 D16 0.01655 -0.00000 -0.00000 -0.00003 -0.00003 0.01653 D17 -3.12872 0.00000 -0.00000 0.00000 0.00000 -3.12872 D18 3.02358 -0.00000 -0.00000 -0.00001 -0.00001 3.02357 D19 -0.12170 0.00000 -0.00000 0.00002 0.00002 -0.12168 D20 1.72704 0.00000 -0.00000 0.00002 0.00002 1.72706 D21 -0.39098 0.00000 -0.00000 0.00003 0.00003 -0.39095 D22 -2.47033 0.00000 -0.00000 0.00002 0.00002 -2.47031 D23 -1.26724 -0.00000 -0.00000 0.00000 0.00000 -1.26723 D24 2.89793 0.00000 -0.00000 0.00001 0.00001 2.89794 D25 0.81858 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-2.25981 -0.00000 -0.00000 -0.00000 -0.00000 -2.25982 D44 1.00411 -0.00000 -0.00000 -0.00000 -0.00000 1.00411 D45 0.20828 0.00000 -0.00000 0.00002 0.00002 0.20830 D46 -2.95906 0.00000 -0.00000 0.00002 0.00001 -2.95904 D47 -1.81546 0.00000 -0.00000 0.00002 0.00002 -1.81545 D48 1.30038 0.00000 -0.00000 0.00001 0.00001 1.30040 D49 2.37536 0.00000 -0.00000 0.00002 0.00002 2.37537 D50 -0.79198 0.00000 -0.00000 0.00002 0.00002 -0.79197 D51 -3.04085 -0.00000 -0.00000 0.00000 0.00000 -3.04085 D52 0.04487 0.00000 -0.00000 0.00001 0.00001 0.04488 D53 -0.01759 -0.00000 -0.00000 -0.00000 -0.00000 -0.01759 D54 3.06814 0.00000 -0.00000 0.00000 0.00000 3.06815 D55 -0.01090 -0.00000 0.00000 -0.00001 -0.00000 -0.01090 D56 3.06894 0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03185 -0.00000 0.00000 -0.00000 -0.00000 -3.03185 D58 0.04799 0.00000 0.00000 -0.00000 -0.00000 0.04799 D59 -3.13993 0.00000 -0.00000 0.00001 0.00001 -3.13993 D60 -0.03599 -0.00000 0.00000 0.00000 0.00000 -0.03599 D61 0.05605 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-0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D100 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14140 D101 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.850393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174864 5.357612 7.774965 2 9 0 0.039588 7.368127 1.069610 3 9 0 2.828318 10.167434 4.825079 4 8 0 2.568648 5.935588 5.052019 5 1 0 1.619189 5.751966 5.047403 6 7 0 4.947063 6.167926 1.653111 7 7 0 4.799582 8.214666 2.636578 8 7 0 4.641195 7.222422 3.555807 9 7 0 1.772413 7.738697 8.786446 10 7 0 0.084529 9.096542 16.080124 11 6 0 4.982944 7.521871 1.522101 12 6 0 4.720443 6.019622 2.947655 13 6 0 4.278873 7.531955 4.918023 14 6 0 2.759096 7.335058 5.156841 15 6 0 1.972237 8.099947 4.047478 16 6 0 1.290809 7.382798 3.062279 17 6 0 0.697451 8.074373 2.015001 18 6 0 0.725151 9.468174 1.939175 19 6 0 1.427202 10.161282 2.904999 20 6 0 2.045514 9.486977 3.924089 21 6 0 2.369553 7.854638 6.483502 22 6 0 2.085684 7.135571 7.626544 23 6 0 1.805845 5.513283 9.415475 24 6 0 1.625907 6.854770 9.786220 25 6 0 1.295624 7.315512 11.137357 26 6 0 1.203340 6.420591 12.213673 27 6 0 0.891767 6.872696 13.484790 28 6 0 0.666034 8.240711 13.701971 29 6 0 0.757032 9.144987 12.631659 30 6 0 1.069224 8.681614 11.365660 31 6 0 0.346527 8.710749 15.008300 32 1 0 5.158796 8.018019 0.577430 33 1 0 4.610674 5.090841 3.488146 34 1 0 1.256596 6.300141 3.066258 35 1 0 0.164376 9.958021 1.144195 36 1 0 2.316769 8.932611 6.595000 37 1 0 1.725465 4.634653 10.041117 38 1 0 1.380336 5.360351 12.065930 39 1 0 0.823271 6.175945 14.312809 40 1 0 0.582314 10.201765 12.802087 41 1 0 1.142119 9.372501 10.533025 42 1 0 4.564320 8.564044 5.112240 43 1 0 4.818317 6.868948 5.598832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318699 0.000000 3 F 5.680072 5.451301 0.000000 4 O 2.811326 4.930304 4.245875 0.000000 5 H 2.811385 4.574926 4.583424 0.967063 0.000000 6 N 6.768957 5.085692 5.526891 4.154926 4.771685 7 N 6.438550 5.082279 3.533939 4.000702 4.689549 8 N 5.230831 5.232322 3.683839 2.861825 3.676904 9 N 2.618134 7.917674 4.765095 4.222693 4.236864 10 N 9.344772 15.109764 11.634055 11.738040 11.630232 11 C 7.188020 4.966402 4.748798 4.561298 5.184126 12 C 5.497376 5.220721 4.930436 3.010919 3.754778 13 C 4.161338 5.727885 3.009734 2.343333 3.202970 14 C 3.332595 4.909407 2.852580 1.416253 1.953853 15 C 4.632021 3.624692 2.368975 2.459524 2.576336 16 C 5.205030 2.352977 3.636701 2.772427 2.590012 17 C 6.537639 1.351048 4.100980 4.159238 3.929203 18 C 7.283875 2.374097 3.638780 5.056426 4.926518 19 C 6.881193 3.618818 2.376945 4.875355 4.905999 20 C 5.647799 4.081827 1.373895 3.762747 3.923506 21 C 2.817964 5.914022 2.882682 2.402402 2.654554 22 C 1.786371 6.872698 4.194270 2.881214 2.963773 23 C 1.688692 8.730038 6.616518 4.449714 4.378569 24 C 2.566706 8.874639 6.085430 4.913889 4.865450 25 C 3.988999 10.145931 7.094185 6.368368 6.295785 26 C 4.666467 11.244656 8.442198 7.306749 7.209398 27 C 6.045157 12.454250 9.465523 8.648799 8.542522 28 C 6.761526 12.677949 9.337395 9.151787 9.055601 29 C 6.319963 11.719767 8.141150 8.428115 8.353253 30 C 5.016425 10.430439 6.934067 7.046346 6.986106 31 C 8.179699 14.006567 10.582023 10.571985 10.468693 32 H 8.233233 5.183715 5.300343 5.573808 6.135509 33 H 4.937727 5.650679 5.544004 2.707243 3.437638 34 H 4.889121 2.570662 4.529869 2.407826 2.087320 35 H 8.317027 2.593971 4.548554 6.101769 5.919663 36 H 3.767370 6.177629 2.217902 3.380293 3.605299 37 H 2.420759 9.529008 7.683424 5.224413 5.118287 38 H 4.363905 11.258234 8.811051 7.137081 7.033501 39 H 6.726060 13.319826 10.486621 9.426894 9.309189 40 H 7.160586 12.082014 8.287242 9.066936 9.000608 41 H 4.979236 9.735980 6.004651 6.624861 6.589986 42 H 4.804249 6.184357 2.380551 3.300774 4.072565 43 H 3.742664 6.602975 3.929224 2.496232 3.433096 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196763 1.361844 0.000000 9 N 7.964307 6.871039 5.987990 0.000000 10 N 15.503539 14.273695 13.458605 7.608577 0.000000 11 C 1.360742 1.325008 2.083848 7.945138 15.440534 12 C 1.322571 2.218389 1.350132 6.762956 14.262569 13 C 3.600931 2.437668 1.443163 4.614084 12.026344 14 C 4.292496 3.359914 2.473519 3.782921 11.383068 15 C 4.279636 3.161911 2.852215 4.756915 12.220524 16 C 4.102420 3.631076 3.390336 5.755405 13.185459 17 C 4.671691 4.151327 4.318914 6.864451 14.115530 18 C 5.366377 4.319565 4.795029 7.139535 14.160330 19 C 5.468412 3.903116 4.403431 6.370204 13.286096 20 C 4.959075 3.295657 3.464304 5.174320 12.319379 21 C 5.728981 4.564371 3.759182 2.381925 9.942777 22 C 6.693708 5.781821 4.807190 1.344348 8.905787 23 C 8.399410 7.887546 6.730235 2.312847 7.760169 24 C 8.811883 7.939705 6.931462 1.342512 6.856721 25 C 10.227457 9.238476 8.287425 2.435816 5.391639 26 C 11.207353 10.386165 9.349889 3.715796 4.833415 27 C 12.527200 11.608428 10.619096 4.857976 3.511821 28 C 12.953712 11.812274 10.944563 5.063446 2.593493 29 C 12.122201 10.821708 10.057538 4.218331 3.513761 30 C 10.755922 9.504236 8.711029 2.834769 4.834041 31 C 14.352419 13.158089 12.321480 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884455 16.347627 33 H 2.154211 3.243322 2.132873 6.568017 13.967445 34 H 3.953986 4.050034 3.542001 5.920816 13.362422 35 H 6.123553 5.172198 5.774192 8.118816 14.960966 36 H 6.243732 4.727464 4.190990 2.554249 9.745632 37 H 9.115276 8.780313 7.566854 3.348357 7.685749 38 H 11.036327 10.428377 9.301758 4.070046 5.634891 39 H 13.314416 12.502072 11.462318 5.820976 3.492711 40 H 12.634182 11.183536 10.528280 4.858849 3.494973 41 H 10.178397 8.779038 8.096168 2.473282 5.653756 42 H 4.225333 2.511238 2.056293 4.687828 11.859451 43 H 4.009578 3.253653 2.080929 4.493871 11.714453 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265177 3.233845 1.550976 0.000000 15 C 3.971909 3.618010 2.530027 1.560413 0.000000 16 C 4.002917 3.692394 3.520591 2.558385 1.396160 17 C 4.348983 4.612625 4.642019 3.829899 2.399311 18 C 4.700090 5.373258 5.025079 4.363541 2.805746 19 C 4.639202 5.291560 4.370086 3.851270 2.418972 20 C 4.273135 4.486783 3.130161 2.580627 1.394435 21 C 5.617477 4.625600 2.490050 1.477070 2.480373 22 C 6.768129 5.484460 3.507603 2.567627 3.708450 23 C 8.742639 7.112239 5.515249 4.729007 5.961032 24 C 8.944852 7.552456 5.585351 4.790192 5.882479 25 C 10.300100 8.971061 6.901212 6.157004 7.165161 26 C 11.393329 9.919167 7.995032 7.283921 8.372466 27 C 12.659584 11.243562 9.235615 8.547246 9.577913 28 C 12.942244 11.705844 9.524320 8.844227 9.743470 29 C 11.996463 10.920460 8.631652 7.947138 8.732525 30 C 10.656354 9.554078 7.293530 6.574064 7.396591 31 C 14.310393 13.108488 10.893419 10.235441 11.097550 32 H 1.081430 3.131088 4.455477 5.214979 4.711911 33 H 3.148623 1.080192 2.848452 3.354012 4.040906 34 H 4.214583 3.477210 3.752407 2.774724 2.171228 35 H 5.412599 6.286589 6.087418 5.451040 3.892281 36 H 5.901947 5.250360 2.936655 2.194569 2.702203 37 H 9.566652 7.823377 6.415633 5.675978 6.927688 38 H 11.350035 9.733134 8.013111 7.316827 8.494192 39 H 13.517271 12.015786 10.101581 9.429884 10.507089 40 H 12.401027 11.477119 9.107738 8.450217 9.110033 41 H 9.968627 9.032388 6.689924 5.972365 6.661142 42 H 3.761711 3.344231 1.088305 2.184315 2.840422 43 H 4.131966 2.785618 1.092739 2.157083 3.467309 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396137 0.000000 19 C 2.786273 2.383238 1.380613 0.000000 20 C 2.395802 2.730813 2.384029 1.369504 0.000000 21 C 3.618161 4.776161 5.094945 4.360541 3.052888 22 C 4.639554 5.856446 6.295892 5.646372 4.386217 23 C 6.642548 7.909155 8.526671 8.008343 6.782552 24 C 6.752961 7.920941 8.319697 7.636996 6.439656 25 C 8.075360 9.173389 9.463929 8.711340 7.570260 26 C 9.202256 10.344266 10.727616 10.034655 8.878581 27 C 10.442613 11.534203 11.834927 11.092045 9.978607 28 C 10.692493 11.688196 11.826814 10.992842 9.953046 29 C 9.744910 10.670670 10.697415 9.802545 8.809025 30 C 8.407269 9.377729 9.465500 8.596532 7.548426 31 C 12.056639 13.013606 13.096529 12.237720 11.240499 32 H 4.641045 4.687578 4.859476 4.892438 4.801093 33 H 4.056591 5.136626 6.054556 6.015308 5.108435 34 H 1.083204 2.136745 3.404288 3.868271 3.393256 35 H 3.402892 2.142569 1.089225 2.176345 3.389450 36 H 3.991821 4.933068 4.949423 3.989620 2.741289 37 H 7.513016 8.792442 9.487098 9.030879 7.814443 38 H 9.228437 10.433285 10.947815 10.342814 9.152108 39 H 11.324730 12.444113 12.804500 12.098999 10.971888 40 H 10.164271 10.995466 10.888591 9.933168 9.026114 41 H 7.732598 8.627839 8.604492 7.673997 6.671377 42 H 4.039004 4.978488 5.062115 4.155068 2.933921 43 H 4.375095 5.592712 6.074790 5.440208 4.165007 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431132 0.000000 24 C 3.529970 2.225858 1.403359 0.000000 25 C 4.806490 3.603107 2.544255 1.465245 0.000000 26 C 6.020914 4.725620 3.002688 2.501920 1.402803 27 C 7.222610 5.984445 4.386669 3.770770 2.422731 28 C 7.426798 6.336210 5.206926 4.263250 2.798146 29 C 6.485758 5.554659 4.963176 3.754539 2.422808 30 C 5.119591 4.171862 3.792644 2.478283 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222756 32 H 6.533625 7.740332 9.778907 9.931579 11.266307 33 H 4.651167 5.261448 6.571054 7.189298 8.628392 34 H 3.915698 4.709728 6.421322 6.752917 8.134810 35 H 6.147782 7.326561 9.532271 9.297894 10.398358 36 H 1.085008 2.084907 4.461830 3.870219 4.928565 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193830 4.832915 2.688747 2.736909 2.166120 39 H 8.155185 6.871733 5.038695 4.647046 3.406644 40 H 6.973359 6.200638 5.911686 4.624599 3.407432 41 H 4.495458 3.787057 4.072224 2.670344 2.149415 42 H 2.683397 3.808661 5.952660 5.779444 6.967442 43 H 2.784003 3.413208 5.047730 5.265539 6.579062 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424610 2.450612 3.713753 32 H 12.393529 13.642552 13.874007 12.882159 11.556421 33 H 9.461130 10.813795 11.393159 10.718698 9.353649 34 H 9.148363 10.440629 10.827418 9.991977 8.636354 35 H 11.667314 12.741217 12.684579 11.531439 10.340518 36 H 6.254555 7.330967 7.328894 6.238520 4.937466 37 H 2.860452 4.190796 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388706 3.877115 3.408512 39 H 2.147248 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412410 2.159289 1.084598 2.147385 41 H 3.397366 3.876159 3.398503 2.145767 1.084398 42 H 8.143767 9.297736 9.438467 8.448349 7.164830 43 H 7.551504 8.809435 9.207826 8.434160 7.113211 31 32 33 34 35 31 C 0.000000 32 H 15.227863 0.000000 33 H 12.806273 4.164262 0.000000 34 H 12.216858 4.936855 3.590297 0.000000 35 H 13.921288 5.387863 6.996650 4.274033 0.000000 36 H 8.643766 6.717496 5.447361 4.528342 5.949415 37 H 6.571829 10.620560 7.174536 7.186261 10.484773 38 H 4.577277 12.382471 9.169847 9.049454 11.912239 39 H 2.671372 14.520697 11.519340 11.255581 13.716801 40 H 2.673218 13.234620 11.362162 10.510171 11.667927 41 H 4.593361 10.820453 8.943926 8.074968 9.457745 42 H 10.758406 4.606088 3.834445 4.500259 6.086711 43 H 10.579567 5.162438 2.767629 4.407190 7.144601 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600684 2.178444 0.000000 39 H 8.330325 4.629998 2.454379 0.000000 40 H 6.568639 6.318424 4.961658 4.306689 0.000000 41 H 4.132959 4.798903 4.301615 4.960484 2.479859 42 H 2.717702 6.913251 8.291876 10.215133 8.813186 43 H 3.392463 5.855912 7.477897 9.611142 8.996570 41 42 43 41 H 0.000000 42 H 6.461422 0.000000 43 H 6.642927 1.781751 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): 0.3449977 0.0570266 0.0542946 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 2809.4436479369 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000013 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2151 455. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2661 628. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001914 0.000000112 0.000000427 2 9 0.000002240 0.000000265 -0.000000718 3 9 0.000002099 -0.000001097 -0.000000425 4 8 0.000000365 -0.000000695 0.000000045 5 1 -0.000000794 0.000000142 0.000000361 6 7 0.000002831 -0.000002525 0.000001512 7 7 0.000001676 -0.000002174 0.000000545 8 7 0.000002165 -0.000002468 0.000000616 9 7 -0.000000349 0.000000501 -0.000000581 10 7 -0.000002505 0.000002803 -0.000001201 11 6 0.000000867 -0.000002319 0.000001269 12 6 -0.000001313 -0.000002125 0.000001206 13 6 0.000000339 -0.000001886 0.000001090 14 6 0.000000101 -0.000000277 0.000000368 15 6 0.000001937 -0.000000746 0.000000125 16 6 0.000001523 0.000000200 -0.000000304 17 6 0.000001653 0.000000090 -0.000000613 18 6 0.000003105 -0.000000206 -0.000000679 19 6 0.000002867 -0.000000439 -0.000000980 20 6 0.000002360 -0.000000198 -0.000000043 21 6 0.000000587 -0.000000508 -0.000000582 22 6 -0.000000623 0.000000443 0.000000756 23 6 -0.000001814 0.000000642 -0.000000264 24 6 -0.000001786 0.000000993 0.000000621 25 6 -0.000001751 0.000001534 -0.000000562 26 6 -0.000002526 0.000001552 -0.000000341 27 6 -0.000002925 0.000002362 -0.000000253 28 6 -0.000002067 0.000001832 -0.000001052 29 6 -0.000001186 0.000001770 -0.000000636 30 6 -0.000000921 0.000000960 -0.000000781 31 6 -0.000002243 0.000002694 -0.000000349 32 1 0.000002700 -0.000002897 0.000000866 33 1 -0.000000393 -0.000002231 0.000001534 34 1 0.000000498 -0.000000291 -0.000000173 35 1 0.000003432 0.000000243 -0.000001265 36 1 0.000000782 0.000000033 -0.000000074 37 1 -0.000002897 0.000000621 0.000000465 38 1 -0.000003195 0.000001230 0.000000078 39 1 -0.000003558 0.000002013 -0.000000129 40 1 -0.000000649 0.000002079 -0.000001003 41 1 -0.000000268 0.000001386 -0.000000769 42 1 0.000001190 -0.000001551 0.000000633 43 1 0.000000361 -0.000001868 0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000853 RMS 0.000000173 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= 5.46D-12 DEPred=-7.85D-11 R=-6.95D-02 Trust test=-6.95D-02 RLast= 8.99D-05 DXMaxT set to 1.93D-01 ITU= -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00248 0.00561 0.00737 0.00962 0.01140 Eigenvalues --- 0.01244 0.01532 0.01584 0.01630 0.01793 Eigenvalues --- 0.01807 0.01827 0.01982 0.02041 0.02049 Eigenvalues --- 0.02072 0.02120 0.02128 0.02150 0.02170 Eigenvalues --- 0.02172 0.02189 0.02206 0.02209 0.02212 Eigenvalues --- 0.02239 0.02259 0.02313 0.02400 0.02420 Eigenvalues --- 0.02461 0.02471 0.03598 0.04592 0.05182 Eigenvalues --- 0.05393 0.05581 0.06580 0.07018 0.07447 Eigenvalues --- 0.08468 0.08568 0.09192 0.12602 0.13325 Eigenvalues --- 0.14698 0.15768 0.15852 0.15983 0.16001 Eigenvalues --- 0.16005 0.16008 0.16026 0.16035 0.16182 Eigenvalues --- 0.16433 0.17388 0.20371 0.21969 0.22235 Eigenvalues --- 0.22848 0.23056 0.23379 0.23650 0.23928 Eigenvalues --- 0.24007 0.24040 0.24666 0.24964 0.24997 Eigenvalues --- 0.25043 0.25099 0.25727 0.26079 0.26177 Eigenvalues --- 0.26667 0.30774 0.32321 0.33953 0.34248 Eigenvalues --- 0.34332 0.34694 0.34857 0.35035 0.35089 Eigenvalues --- 0.35143 0.35182 0.35275 0.35463 0.35639 Eigenvalues --- 0.35908 0.36193 0.37346 0.37878 0.39562 Eigenvalues --- 0.40037 0.41382 0.41544 0.41925 0.42299 Eigenvalues --- 0.43198 0.43547 0.44719 0.45220 0.45298 Eigenvalues --- 0.45800 0.46440 0.46661 0.46767 0.48581 Eigenvalues --- 0.48995 0.50763 0.51116 0.51428 0.52136 Eigenvalues --- 0.53133 0.54417 0.54805 0.55183 0.56252 Eigenvalues --- 0.59197 0.65753 1.22471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.60331648D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47621751D-03 Quartic linear search produced a step of -0.61035. Iteration 1 RMS(Cart)= 0.00002703 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 3.37575 -0.00000 -0.00000 0.00000 -0.00000 3.37575 R2 3.19117 -0.00000 -0.00000 -0.00000 -0.00000 3.19117 R3 2.55311 -0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 -0.00000 -0.00000 0.00000 -0.00000 2.59628 R5 1.82749 0.00000 0.00000 -0.00000 0.00000 1.82749 R6 2.67633 -0.00000 0.00000 -0.00000 0.00000 2.67633 R7 2.57143 0.00000 0.00000 0.00000 0.00000 2.57143 R8 2.49930 0.00000 0.00000 0.00000 0.00000 2.49930 R9 2.57351 0.00000 -0.00000 0.00000 0.00000 2.57351 R10 2.50390 -0.00000 -0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 -0.00000 -0.00000 -0.00000 -0.00000 2.55138 R12 2.72718 0.00000 0.00000 -0.00000 0.00000 2.72718 R13 2.54045 -0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 0.00000 -0.00000 0.00000 0.00000 2.53698 R15 2.20887 -0.00000 -0.00000 0.00000 -0.00000 2.20887 R16 2.04361 0.00000 0.00000 -0.00000 0.00000 2.04361 R17 2.04127 0.00000 0.00000 -0.00000 0.00000 2.04127 R18 2.93092 -0.00000 -0.00000 -0.00000 -0.00000 2.93092 R19 2.05660 0.00000 0.00000 -0.00000 0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 -0.00000 -0.00000 -0.00000 -0.00000 2.94875 R22 2.79126 -0.00000 -0.00000 -0.00000 -0.00000 2.79126 R23 2.63836 0.00000 0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 -0.00000 -0.00000 0.00000 0.00000 2.63510 R25 2.62335 0.00000 0.00000 -0.00000 0.00000 2.62335 R26 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R27 2.63832 -0.00000 -0.00000 0.00000 -0.00000 2.63832 R28 2.60898 -0.00000 -0.00000 -0.00000 -0.00000 2.60898 R29 2.05834 0.00000 0.00000 -0.00000 0.00000 2.05834 R30 2.58799 0.00000 0.00000 -0.00000 0.00000 2.58799 R31 2.60767 0.00000 -0.00000 0.00000 0.00000 2.60767 R32 2.05037 0.00000 0.00000 -0.00000 0.00000 2.05037 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.04395 0.00000 0.00000 -0.00000 0.00000 2.04395 R35 2.76891 -0.00000 -0.00000 0.00000 -0.00000 2.76891 R36 2.65091 -0.00000 0.00000 -0.00000 0.00000 2.65091 R37 2.65210 -0.00000 -0.00000 -0.00000 -0.00000 2.65210 R38 2.61658 0.00000 -0.00000 0.00000 0.00000 2.61658 R39 2.05039 0.00000 0.00000 -0.00000 0.00000 2.05039 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65208 R41 2.04909 0.00000 0.00000 -0.00000 0.00000 2.04909 R42 2.65341 -0.00000 -0.00000 0.00000 -0.00000 2.65341 R43 2.69212 0.00000 0.00000 -0.00000 0.00000 2.69212 R44 2.61502 0.00000 0.00000 -0.00000 0.00000 2.61502 R45 2.04959 0.00000 0.00000 -0.00000 0.00000 2.04959 R46 2.04922 0.00000 0.00000 -0.00000 0.00000 2.04922 A1 1.54885 -0.00000 -0.00000 0.00000 0.00000 1.54885 A2 1.89653 -0.00000 -0.00000 -0.00000 -0.00000 1.89653 A3 1.78271 0.00000 -0.00000 0.00000 0.00000 1.78271 A4 1.77509 -0.00000 -0.00000 0.00000 0.00000 1.77509 A5 1.91583 0.00000 0.00000 -0.00000 0.00000 1.91583 A6 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A7 2.25362 -0.00000 -0.00000 0.00000 -0.00000 2.25362 A8 1.95257 -0.00000 -0.00000 0.00000 0.00000 1.95257 A9 2.02152 -0.00000 0.00000 -0.00000 -0.00000 2.02152 A10 2.14705 -0.00000 -0.00000 0.00000 -0.00000 2.14705 A11 2.11456 0.00000 -0.00000 0.00000 0.00000 2.11456 A12 1.92949 -0.00000 -0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 0.00000 -0.00000 0.00000 0.00000 2.21879 A14 2.13489 0.00000 0.00000 -0.00000 0.00000 2.13489 A15 1.94349 -0.00000 0.00000 -0.00000 -0.00000 1.94349 A16 1.88179 0.00000 0.00000 -0.00000 0.00000 1.88179 A17 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A18 1.92829 0.00000 0.00000 -0.00000 0.00000 1.92829 A19 1.88680 0.00000 0.00000 0.00000 0.00000 1.88680 A20 1.91212 -0.00000 -0.00000 0.00000 -0.00000 1.91212 A21 1.81916 -0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 0.00000 0.00000 -0.00000 -0.00000 1.94330 A23 1.95909 0.00000 -0.00000 0.00000 0.00000 1.95909 A24 1.89908 -0.00000 0.00000 -0.00000 0.00000 1.89908 A25 1.93057 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 2.04273 A45 2.00709 -0.00000 -0.00000 -0.00000 -0.00000 2.00709 A46 1.96760 0.00000 0.00000 -0.00000 0.00000 1.96760 A47 2.18608 -0.00000 -0.00000 0.00000 -0.00000 2.18608 A48 2.12803 0.00000 -0.00000 0.00000 0.00000 2.12803 A49 1.95281 0.00000 -0.00000 0.00000 0.00000 1.95281 A50 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A51 2.23214 0.00000 0.00000 0.00000 0.00000 2.23214 A52 2.00276 -0.00000 0.00000 -0.00000 -0.00000 2.00276 A53 2.09934 -0.00000 -0.00000 0.00000 -0.00000 2.09933 A54 2.18108 0.00000 0.00000 0.00000 0.00000 2.18108 A55 2.11968 -0.00000 -0.00000 0.00000 0.00000 2.11968 A56 2.08570 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A57 2.07780 0.00000 -0.00000 0.00000 -0.00000 2.07780 A58 2.10698 -0.00000 0.00000 -0.00000 0.00000 2.10698 A59 2.10386 0.00000 -0.00000 0.00000 0.00000 2.10386 A60 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A61 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A62 2.10067 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -2.25982 D44 1.00411 -0.00000 0.00000 -0.00000 -0.00000 1.00411 D45 0.20830 -0.00000 -0.00001 -0.00000 -0.00002 0.20829 D46 -2.95904 -0.00000 -0.00001 -0.00000 -0.00001 -2.95905 D47 -1.81545 -0.00000 -0.00001 -0.00000 -0.00001 -1.81546 D48 1.30040 -0.00000 -0.00001 -0.00000 -0.00001 1.30038 D49 2.37537 0.00000 -0.00001 -0.00000 -0.00002 2.37536 D50 -0.79197 0.00000 -0.00001 -0.00000 -0.00001 -0.79198 D51 -3.04085 -0.00000 -0.00000 -0.00000 -0.00000 -3.04086 D52 0.04488 0.00000 -0.00000 0.00000 -0.00000 0.04488 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06815 0.00000 -0.00000 0.00000 -0.00000 3.06815 D55 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D56 3.06894 -0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03185 -0.00000 0.00000 0.00000 0.00000 -3.03185 D58 0.04799 -0.00000 0.00000 0.00000 0.00000 0.04799 D59 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D60 -0.03599 0.00000 -0.00000 -0.00000 -0.00000 -0.03599 D61 0.05606 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0.00000 -0.00001 -0.00002 -0.00003 -3.08463 D80 0.05398 0.00000 -0.00001 -0.00002 -0.00003 0.05394 D81 0.06359 0.00000 -0.00001 -0.00002 -0.00003 0.06356 D82 -3.08102 0.00000 -0.00001 -0.00002 -0.00003 -3.08105 D83 3.14023 -0.00000 0.00000 -0.00000 0.00000 3.14023 D84 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D85 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 -0.00000 -0.00000 -0.00000 -0.00000 -3.13424 D87 -3.14039 0.00000 -0.00000 0.00000 -0.00000 -3.14039 D88 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14024 -0.00000 0.00000 0.00000 0.00000 3.14024 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D93 3.13534 -0.00000 0.00000 0.00000 0.00000 3.13535 D94 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D96 -3.14047 0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D99 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D100 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D103 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D105 -3.14075 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.533492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174862 5.357612 7.774962 2 9 0 0.039587 7.368107 1.069621 3 9 0 2.828309 10.167436 4.825078 4 8 0 2.568670 5.935589 5.052023 5 1 0 1.619211 5.751963 5.047406 6 7 0 4.947075 6.167932 1.653111 7 7 0 4.799556 8.214675 2.636564 8 7 0 4.641201 7.222433 3.555802 9 7 0 1.772421 7.738697 8.786446 10 7 0 0.084521 9.096545 16.080120 11 6 0 4.982920 7.521876 1.522090 12 6 0 4.720457 6.019631 2.947656 13 6 0 4.278882 7.531967 4.918019 14 6 0 2.759108 7.335060 5.156843 15 6 0 1.972240 8.099942 4.047482 16 6 0 1.290814 7.382788 3.062286 17 6 0 0.697445 8.074358 2.015011 18 6 0 0.725132 9.468159 1.939185 19 6 0 1.427182 10.161274 2.905007 20 6 0 2.045505 9.486974 3.924093 21 6 0 2.369568 7.854640 6.483504 22 6 0 2.085692 7.135572 7.626545 23 6 0 1.805844 5.513282 9.415472 24 6 0 1.625908 6.854769 9.786219 25 6 0 1.295623 7.315511 11.137355 26 6 0 1.203295 6.420585 12.213664 27 6 0 0.891721 6.872691 13.484780 28 6 0 0.666030 8.240712 13.701968 29 6 0 0.757072 9.144992 12.631664 30 6 0 1.069266 8.681619 11.365666 31 6 0 0.346521 8.710751 15.008297 32 1 0 5.158759 8.018022 0.577415 33 1 0 4.610711 5.090851 3.488154 34 1 0 1.256609 6.300132 3.066263 35 1 0 0.164350 9.958003 1.144209 36 1 0 2.316788 8.932613 6.595006 37 1 0 1.725463 4.634651 10.041113 38 1 0 1.380254 5.360340 12.065914 39 1 0 0.823189 6.175935 14.312792 40 1 0 0.582388 10.201775 12.802098 41 1 0 1.142194 9.372510 10.533038 42 1 0 4.564324 8.564058 5.112232 43 1 0 4.818334 6.868964 5.598826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318681 0.000000 3 F 5.680072 5.451300 0.000000 4 O 2.811324 4.930303 4.245874 0.000000 5 H 2.811374 4.574921 4.583421 0.967064 0.000000 6 N 6.768962 5.085697 5.526895 4.154924 4.771682 7 N 6.438552 5.082252 3.533932 4.000690 4.689531 8 N 5.230841 5.232320 3.683840 2.861823 3.676899 9 N 2.618134 7.917667 4.765093 4.222692 4.236863 10 N 9.344773 15.109752 11.634052 11.738039 11.630231 11 C 7.188021 4.966378 4.748796 4.561287 5.184109 12 C 5.497382 5.220722 4.930438 3.010916 3.754774 13 C 4.161351 5.727883 3.009734 2.343332 3.202969 14 C 3.332596 4.909406 2.852579 1.416254 1.953852 15 C 4.632012 3.624692 2.368974 2.459523 2.576331 16 C 5.205017 2.352977 3.636700 2.772427 2.590007 17 C 6.537623 1.351048 4.100979 4.159238 3.929197 18 C 7.283860 2.374097 3.638779 5.056426 4.926513 19 C 6.881181 3.618818 2.376945 4.875355 4.905993 20 C 5.647792 4.081827 1.373894 3.762746 3.923501 21 C 2.817964 5.914022 2.882681 2.402402 2.654555 22 C 1.786371 6.872690 4.194269 2.881213 2.963770 23 C 1.688692 8.730021 6.616517 4.449712 4.378562 24 C 2.566707 8.874627 6.085429 4.913889 4.865447 25 C 3.988999 10.145919 7.094184 6.368367 6.295782 26 C 4.666468 11.244630 8.442201 7.306748 7.209389 27 C 6.045158 12.454226 9.465524 8.648798 8.542514 28 C 6.761526 12.677937 9.337393 9.151786 9.055599 29 C 6.319963 11.719768 8.141143 8.428115 8.353257 30 C 5.016425 10.430441 6.934060 7.046346 6.986110 31 C 8.179700 14.006555 10.582020 10.571984 10.468692 32 H 8.233232 5.183683 5.300341 5.573796 6.135490 33 H 4.937737 5.650696 5.544008 2.707249 3.437646 34 H 4.889108 2.570660 4.529868 2.407828 2.087318 35 H 8.317010 2.593972 4.548554 6.101769 5.919657 36 H 3.767369 6.177637 2.217901 3.380295 3.605303 37 H 2.420759 9.528989 7.683424 5.224410 5.118280 38 H 4.363906 11.258197 8.811058 7.137080 7.033486 39 H 6.726061 13.319794 10.486625 9.426894 9.309178 40 H 7.160586 12.082026 8.287231 9.066936 9.000616 41 H 4.979236 9.735997 6.004640 6.624861 6.589997 42 H 4.804264 6.184355 2.380552 3.300774 4.072563 43 H 3.742686 6.602974 3.929224 2.496232 3.433096 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196763 1.361844 0.000000 9 N 7.964308 6.871037 5.987993 0.000000 10 N 15.503542 14.273697 13.458609 7.608576 0.000000 11 C 1.360742 1.325008 2.083849 7.945136 15.440536 12 C 1.322571 2.218389 1.350131 6.762956 14.262570 13 C 3.600931 2.437668 1.443164 4.614088 12.026349 14 C 4.292497 3.359904 2.473518 3.782921 11.383067 15 C 4.279640 3.161893 2.852214 4.756912 12.220518 16 C 4.102425 3.631052 3.390334 5.755400 13.185451 17 C 4.671701 4.151305 4.318915 6.864443 14.115517 18 C 5.366390 4.319547 4.795032 7.139527 14.160315 19 C 5.468425 3.903103 4.403435 6.370196 13.286082 20 C 4.959083 3.295644 3.464307 5.174314 12.319370 21 C 5.728982 4.564364 3.759181 2.381925 9.942776 22 C 6.693710 5.781818 4.807194 1.344348 8.905787 23 C 8.399414 7.887549 6.730244 2.312847 7.760171 24 C 8.811886 7.939707 6.931469 1.342513 6.856721 25 C 10.227460 9.238478 8.287430 2.435815 5.391639 26 C 11.207363 10.386177 9.349905 3.715796 4.833415 27 C 12.527209 11.608440 10.619111 4.857976 3.511821 28 C 12.953715 11.812276 10.944568 5.063445 2.593493 29 C 12.122197 10.821700 10.057533 4.218329 3.513761 30 C 10.755918 9.504227 8.711023 2.834767 4.834042 31 C 14.352422 13.158091 12.321485 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884453 16.347629 33 H 2.154211 3.243322 2.132873 6.568019 13.967447 34 H 3.953987 4.050010 3.541998 5.920813 13.362417 35 H 6.123568 5.172181 5.774195 8.118806 14.960947 36 H 6.243732 4.727455 4.190987 2.554248 9.745629 37 H 9.115279 8.780317 7.566862 3.348358 7.685753 38 H 11.036344 10.428398 9.301783 4.070047 5.634891 39 H 13.314430 12.502090 11.462339 5.820976 3.492712 40 H 12.634172 11.183522 10.528269 4.858847 3.494972 41 H 10.178386 8.779019 8.096153 2.473280 5.653756 42 H 4.225333 2.511242 2.056293 4.687834 11.859458 43 H 4.009575 3.253657 2.080929 4.493878 11.714462 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522792 0.000000 14 C 4.265170 3.233845 1.550975 0.000000 15 C 3.971896 3.618012 2.530026 1.560412 0.000000 16 C 4.002899 3.692396 3.520590 2.558385 1.396160 17 C 4.348966 4.612630 4.642019 3.829899 2.399312 18 C 4.700080 5.373265 5.025081 4.363541 2.805746 19 C 4.639198 5.291567 4.370088 3.851269 2.418972 20 C 4.273129 4.486787 3.130162 2.580626 1.394435 21 C 5.617471 4.625599 2.490049 1.477070 2.480372 22 C 6.768126 5.484461 3.507609 2.567628 3.708446 23 C 8.742640 7.112244 5.515260 4.729008 5.961025 24 C 8.944853 7.552459 5.585359 4.790192 5.882474 25 C 10.300101 8.971063 6.901219 6.157004 7.165155 26 C 11.393338 9.919178 7.995050 7.283923 8.372457 27 C 12.659593 11.243572 9.235632 8.547248 9.577904 28 C 12.942245 11.705845 9.524326 8.844227 9.743465 29 C 11.996455 10.920454 8.631646 7.947135 8.732522 30 C 10.656345 9.554071 7.293524 6.574061 7.396589 31 C 14.310394 13.108489 10.893424 10.235440 11.097545 32 H 1.081430 3.131088 4.455477 5.214971 4.711898 33 H 3.148624 1.080192 2.848451 3.354017 4.040916 34 H 4.214561 3.477210 3.752406 2.774726 2.171229 35 H 5.412590 6.286598 6.087420 5.451040 3.892282 36 H 5.901941 5.250357 2.936649 2.194569 2.702208 37 H 9.566653 7.823382 6.415643 5.675978 6.927680 38 H 11.350052 9.733153 8.013140 7.316832 8.494182 39 H 13.517285 12.015800 10.101604 9.429887 10.507079 40 H 12.401014 11.477107 9.107725 8.450213 9.110033 41 H 9.968611 9.032374 6.689906 5.972360 6.661144 42 H 3.761713 3.344230 1.088305 2.184315 2.840422 43 H 4.131968 2.785615 1.092739 2.157083 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396137 0.000000 19 C 2.786273 2.383238 1.380613 0.000000 20 C 2.395802 2.730813 2.384030 1.369504 0.000000 21 C 3.618161 4.776160 5.094944 4.360538 3.052887 22 C 4.639548 5.856438 6.295883 5.646364 4.386212 23 C 6.642536 7.909139 8.526656 8.008331 6.782544 24 C 6.752952 7.920929 8.319684 7.636985 6.439649 25 C 8.075351 9.173376 9.463915 8.711328 7.570252 26 C 9.202239 10.344243 10.727593 10.034638 8.878572 27 C 10.442598 11.534181 11.834904 11.092028 9.978598 28 C 10.692485 11.688184 11.826799 10.992829 9.953038 29 C 9.744909 10.670667 10.697409 9.802537 8.809019 30 C 8.407269 9.377727 9.465496 8.596525 7.548421 31 C 12.056631 13.013593 13.096514 12.237707 11.240491 32 H 4.641024 4.687555 4.859461 4.892431 4.801086 33 H 4.056606 5.136644 6.054573 6.015322 5.108445 34 H 1.083204 2.136744 3.404287 3.868271 3.393257 35 H 3.402892 2.142570 1.089225 2.176344 3.389450 36 H 3.991827 4.933074 4.949428 3.989624 2.741292 37 H 7.513002 8.792424 9.487081 9.030866 7.814435 38 H 9.228414 10.433254 10.947785 10.342794 9.152099 39 H 11.324710 12.444085 12.804472 12.098979 10.971878 40 H 10.164276 10.995472 10.888593 9.933163 9.026108 41 H 7.732607 8.627849 8.604498 7.673996 6.671373 42 H 4.039003 4.978488 5.062117 4.155070 2.933922 43 H 4.375094 5.592713 6.074792 5.440210 4.165007 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431132 0.000000 24 C 3.529971 2.225858 1.403359 0.000000 25 C 4.806490 3.603107 2.544255 1.465244 0.000000 26 C 6.020916 4.725620 3.002688 2.501920 1.402803 27 C 7.222611 5.984446 4.386670 3.770770 2.422732 28 C 7.426797 6.336209 5.206928 4.263250 2.798146 29 C 6.485755 5.554658 4.963178 3.754538 2.422808 30 C 5.119588 4.171860 3.792646 2.478283 1.403429 31 C 8.803279 7.745719 6.605536 5.687846 4.222757 32 H 6.533619 7.740329 9.778907 9.931579 11.266307 33 H 4.651169 5.261452 6.571060 7.189303 8.628395 34 H 3.915700 4.709725 6.421312 6.752911 8.134805 35 H 6.147781 7.326552 9.532253 9.297879 10.398342 36 H 1.085009 2.084906 4.461829 3.870219 4.928563 37 H 4.841465 3.494927 1.081610 2.236919 2.928058 38 H 6.193833 4.832918 2.688747 2.736910 2.166121 39 H 8.155188 6.871734 5.038697 4.647046 3.406645 40 H 6.973355 6.200636 5.911687 4.624599 3.407432 41 H 4.495453 3.787054 4.072226 2.670344 2.149415 42 H 2.683397 3.808669 5.952673 5.779456 6.967452 43 H 2.784003 3.413218 5.047748 5.265553 6.579073 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713753 32 H 12.393538 13.642561 13.874008 12.882152 11.556413 33 H 9.461141 10.813805 11.393162 10.718693 9.353643 34 H 9.148349 10.440616 10.827413 9.991980 8.636358 35 H 11.667286 12.741190 12.684562 11.531433 10.340514 36 H 6.254556 7.330967 7.328891 6.238515 4.937460 37 H 2.860454 4.190799 5.246707 5.290739 4.308479 38 H 1.085018 2.130505 3.388706 3.877115 3.408512 39 H 2.147248 1.084330 2.158960 3.412603 3.876152 40 H 3.876748 3.412409 2.159289 1.084598 2.147385 41 H 3.397366 3.876159 3.398503 2.145767 1.084399 42 H 8.143790 9.297757 9.438475 8.448344 7.164823 43 H 7.551531 8.809459 9.207835 8.434155 7.113204 31 32 33 34 35 31 C 0.000000 32 H 15.227864 0.000000 33 H 12.806275 4.164263 0.000000 34 H 12.216854 4.936829 3.590313 0.000000 35 H 13.921270 5.387848 6.996669 4.274032 0.000000 36 H 8.643763 6.717490 5.447361 4.528351 5.949421 37 H 6.571833 10.620560 7.174542 7.186249 10.484754 38 H 4.577277 12.382487 9.169866 9.049432 11.912203 39 H 2.671372 14.520711 11.519354 11.255563 13.716767 40 H 2.673218 13.234608 11.362152 10.510180 11.667929 41 H 4.593361 10.820437 8.943914 8.074981 9.457753 42 H 10.758414 4.606091 3.834442 4.500259 6.086713 43 H 10.579576 5.162441 2.767622 4.407191 7.144603 36 37 38 39 40 36 H 0.000000 37 H 5.540559 0.000000 38 H 6.600687 2.178443 0.000000 39 H 8.330327 4.630000 2.454379 0.000000 40 H 6.568631 6.318428 4.961658 4.306689 0.000000 41 H 4.132950 4.798907 4.301615 4.960484 2.479859 42 H 2.717695 6.913265 8.291912 10.215161 8.813171 43 H 3.392455 5.855931 7.477939 9.611175 8.996555 41 42 43 41 H 0.000000 42 H 6.461401 0.000000 43 H 6.642905 1.781751 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): 0.3449979 0.0570267 0.0542946 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 2809.4443285161 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.000017 -0.000008 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000030 -0.000017 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1683 173. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3215 985. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001520 0.000000002 0.000000506 2 9 0.000002065 0.000000293 -0.000000636 3 9 0.000002349 -0.000000753 -0.000000113 4 8 -0.000000228 -0.000000412 0.000000105 5 1 -0.000000610 -0.000000030 0.000000270 6 7 0.000000386 -0.000002659 0.000001211 7 7 0.000002238 -0.000002112 0.000000831 8 7 0.000000385 -0.000002206 0.000000604 9 7 -0.000000428 0.000000485 -0.000000303 10 7 -0.000002454 0.000002836 -0.000001110 11 6 0.000002287 -0.000002567 0.000001448 12 6 0.000001338 -0.000002269 0.000001224 13 6 0.000000773 -0.000001765 0.000000828 14 6 0.000000448 -0.000000793 0.000000673 15 6 0.000001396 -0.000000294 -0.000000069 16 6 0.000001329 -0.000000033 -0.000000356 17 6 0.000002090 -0.000000043 -0.000000758 18 6 0.000002948 -0.000000056 -0.000000740 19 6 0.000003016 -0.000000389 -0.000000823 20 6 0.000002031 -0.000000514 -0.000000470 21 6 0.000000249 -0.000000436 -0.000000262 22 6 -0.000000492 0.000000473 0.000000462 23 6 -0.000002227 0.000000718 -0.000000022 24 6 -0.000001508 0.000000879 0.000000130 25 6 -0.000001696 0.000001314 -0.000000388 26 6 -0.000002524 0.000001568 -0.000000239 27 6 -0.000002842 0.000002065 -0.000000340 28 6 -0.000002079 0.000002023 -0.000000807 29 6 -0.000001168 0.000001817 -0.000000768 30 6 -0.000001049 0.000001276 -0.000000643 31 6 -0.000002324 0.000002592 -0.000000641 32 1 0.000002567 -0.000002895 0.000000963 33 1 -0.000000306 -0.000002121 0.000001405 34 1 0.000000582 -0.000000212 -0.000000063 35 1 0.000003465 0.000000177 -0.000001195 36 1 0.000000765 -0.000000054 -0.000000218 37 1 -0.000002972 0.000000740 0.000000382 38 1 -0.000003171 0.000001318 0.000000115 39 1 -0.000003558 0.000002071 -0.000000189 40 1 -0.000000629 0.000002034 -0.000001016 41 1 -0.000000269 0.000001303 -0.000000737 42 1 0.000001137 -0.000001601 0.000000638 43 1 0.000000210 -0.000001767 0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000087 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 19 DE= -7.73D-12 DEPred=-1.53D-12 R= 5.04D+00 Trust test= 5.04D+00 RLast= 9.09D-05 DXMaxT set to 1.93D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00225 0.00588 0.00799 0.00963 0.01149 Eigenvalues --- 0.01242 0.01527 0.01584 0.01638 0.01793 Eigenvalues --- 0.01806 0.01827 0.01980 0.02041 0.02048 Eigenvalues --- 0.02064 0.02120 0.02127 0.02145 0.02170 Eigenvalues --- 0.02172 0.02187 0.02206 0.02210 0.02216 Eigenvalues --- 0.02242 0.02283 0.02298 0.02398 0.02430 Eigenvalues --- 0.02460 0.02469 0.03583 0.04633 0.05252 Eigenvalues --- 0.05500 0.05679 0.06591 0.07031 0.07447 Eigenvalues --- 0.08482 0.08569 0.09211 0.12620 0.13353 Eigenvalues --- 0.14982 0.15606 0.15847 0.15982 0.16001 Eigenvalues --- 0.16005 0.16007 0.16021 0.16034 0.16165 Eigenvalues --- 0.16371 0.17487 0.20395 0.21939 0.22211 Eigenvalues --- 0.22945 0.23107 0.23400 0.23660 0.23958 Eigenvalues --- 0.24004 0.24110 0.24608 0.24948 0.25004 Eigenvalues --- 0.25029 0.25113 0.25724 0.26041 0.26121 Eigenvalues --- 0.26605 0.30346 0.32336 0.33969 0.34238 Eigenvalues --- 0.34254 0.34664 0.34858 0.35033 0.35094 Eigenvalues --- 0.35143 0.35183 0.35274 0.35468 0.35646 Eigenvalues --- 0.35914 0.36208 0.37154 0.37819 0.39574 Eigenvalues --- 0.40269 0.41378 0.41568 0.41849 0.42290 Eigenvalues --- 0.43118 0.43551 0.44685 0.44975 0.45325 Eigenvalues --- 0.45729 0.46443 0.46662 0.46747 0.48655 Eigenvalues --- 0.48904 0.50835 0.51099 0.51484 0.52146 Eigenvalues --- 0.53111 0.54322 0.54728 0.55221 0.56229 Eigenvalues --- 0.59031 0.65697 1.22481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.29901529D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25082722D-03 Quartic linear search produced a step of -0.40561. Iteration 1 RMS(Cart)= 0.00002968 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 3.37575 0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19117 -0.00000 0.00000 -0.00000 -0.00000 3.19117 R3 2.55311 -0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 0.00000 0.00000 0.00000 0.00000 2.59628 R5 1.82749 0.00000 -0.00000 0.00000 0.00000 1.82749 R6 2.67633 -0.00000 -0.00000 -0.00000 -0.00000 2.67633 R7 2.57143 0.00000 -0.00000 0.00000 0.00000 2.57143 R8 2.49930 -0.00000 -0.00000 0.00000 -0.00000 2.49930 R9 2.57351 0.00000 -0.00000 0.00000 -0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 0.00000 0.00000 -0.00000 0.00000 2.55138 R12 2.72718 0.00000 -0.00000 0.00000 -0.00000 2.72718 R13 2.54045 -0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 -0.00000 -0.00000 0.00000 -0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R17 2.04127 0.00000 -0.00000 0.00000 0.00000 2.04127 R18 2.93092 0.00000 0.00000 0.00000 0.00000 2.93092 R19 2.05660 0.00000 -0.00000 0.00000 0.00000 2.05660 R20 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R21 2.94875 0.00000 0.00000 0.00000 0.00000 2.94875 R22 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R23 2.63836 0.00000 0.00000 0.00000 0.00000 2.63836 R24 2.63510 -0.00000 -0.00000 -0.00000 -0.00000 2.63510 R25 2.62335 -0.00000 -0.00000 -0.00000 -0.00000 2.62335 R26 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R27 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 -0.00000 0.00000 -0.00000 -0.00000 2.60898 R29 2.05834 0.00000 -0.00000 0.00000 0.00000 2.05834 R30 2.58799 -0.00000 -0.00000 -0.00000 -0.00000 2.58799 R31 2.60767 0.00000 -0.00000 0.00000 0.00000 2.60767 R32 2.05037 0.00000 -0.00000 0.00000 0.00000 2.05037 R33 2.65196 0.00000 -0.00000 0.00000 -0.00000 2.65196 R34 2.04395 0.00000 -0.00000 0.00000 0.00000 2.04395 R35 2.76891 -0.00000 0.00000 -0.00000 -0.00000 2.76891 R36 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R37 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R38 2.61658 0.00000 -0.00000 0.00000 0.00000 2.61658 R39 2.05039 0.00000 -0.00000 0.00000 0.00000 2.05039 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R42 2.65341 -0.00000 0.00000 0.00000 0.00000 2.65341 R43 2.69212 0.00000 -0.00000 0.00000 0.00000 2.69212 R44 2.61502 0.00000 -0.00000 0.00000 0.00000 2.61502 R45 2.04959 0.00000 -0.00000 0.00000 0.00000 2.04959 R46 2.04922 0.00000 -0.00000 0.00000 0.00000 2.04922 A1 1.54885 -0.00000 -0.00000 -0.00000 -0.00000 1.54885 A2 1.89653 -0.00000 0.00000 -0.00000 0.00000 1.89653 A3 1.78271 -0.00000 -0.00000 0.00000 0.00000 1.78271 A4 1.77509 -0.00000 -0.00000 -0.00000 -0.00000 1.77509 A5 1.91583 0.00000 -0.00000 0.00000 0.00000 1.91583 A6 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 -0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 -0.00000 -0.00000 -0.00000 -0.00000 1.95257 A9 2.02152 0.00000 0.00000 -0.00000 -0.00000 2.02152 A10 2.14705 -0.00000 0.00000 -0.00000 0.00000 2.14705 A11 2.11456 -0.00000 -0.00000 0.00000 -0.00000 2.11456 A12 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 0.00000 -0.00000 0.00000 0.00000 2.21879 A14 2.13489 0.00000 -0.00000 -0.00000 -0.00000 2.13489 A15 1.94349 0.00000 0.00000 -0.00000 -0.00000 1.94349 A16 1.88179 -0.00000 -0.00000 -0.00000 -0.00000 1.88179 A17 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A18 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A19 1.88680 -0.00000 -0.00000 0.00000 0.00000 1.88680 A20 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A21 1.81916 0.00000 0.00000 0.00000 0.00000 1.81916 A22 1.94330 -0.00000 0.00000 -0.00000 -0.00000 1.94330 A23 1.95909 0.00000 -0.00000 0.00000 0.00000 1.95909 A24 1.89908 0.00000 -0.00000 -0.00000 -0.00000 1.89908 A25 1.93057 -0.00000 0.00000 -0.00000 0.00000 1.93057 A26 1.91042 -0.00000 -0.00000 0.00000 0.00000 1.91042 A27 2.08979 -0.00000 -0.00000 -0.00000 -0.00000 2.08979 A28 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A29 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 A30 2.07724 0.00000 -0.00000 0.00000 0.00000 2.07724 A31 2.12495 -0.00000 -0.00000 -0.00000 -0.00000 2.12495 A32 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A33 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A34 2.08693 -0.00000 -0.00000 0.00000 -0.00000 2.08693 A35 2.12920 -0.00000 0.00000 -0.00000 -0.00000 2.12920 A36 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 A37 2.06962 0.00000 -0.00000 -0.00000 -0.00000 2.06962 A38 2.14910 0.00000 0.00000 0.00000 0.00000 2.14910 A39 2.09782 0.00000 -0.00000 0.00000 0.00000 2.09782 A40 2.05393 -0.00000 0.00000 -0.00000 0.00000 2.05393 A41 2.09599 0.00000 -0.00000 0.00000 -0.00000 2.09599 A42 2.13161 0.00000 0.00000 -0.00000 -0.00000 2.13161 A43 2.23311 0.00000 -0.00000 0.00000 -0.00000 2.23311 A44 2.04273 -0.00000 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2.10067 A63 2.09211 -0.00000 -0.00000 -0.00000 -0.00000 2.09211 A64 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A65 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A66 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A67 2.09017 -0.00000 -0.00000 -0.00000 -0.00000 2.09017 A68 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A69 2.10176 0.00000 -0.00000 0.00000 0.00000 2.10176 A70 2.10734 0.00000 -0.00000 -0.00000 -0.00000 2.10734 A71 2.07650 0.00000 -0.00000 0.00000 0.00000 2.07650 A72 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A73 3.14169 0.00000 -0.00000 -0.00000 -0.00000 3.14169 A74 3.14177 -0.00000 0.00000 -0.00000 0.00000 3.14177 D1 -0.01466 0.00000 0.00000 -0.00000 0.00000 -0.01466 D2 3.06943 0.00000 0.00000 0.00000 0.00000 3.06943 D3 0.00539 -0.00000 -0.00000 0.00000 -0.00000 0.00539 D4 3.13763 -0.00000 -0.00000 -0.00000 -0.00000 3.13763 D5 -2.98254 -0.00000 -0.00000 -0.00001 -0.00001 -2.98255 D6 -0.93801 -0.00000 -0.00000 -0.00001 -0.00001 -0.93802 D7 1.21068 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0.00001 0.00001 0.81859 D26 0.02004 -0.00000 -0.00000 0.00000 -0.00000 0.02004 D27 -3.06622 -0.00000 0.00000 -0.00000 -0.00000 -3.06622 D28 -0.01622 -0.00000 -0.00000 0.00000 -0.00000 -0.01622 D29 3.13133 -0.00000 -0.00000 0.00000 0.00000 3.13133 D30 1.18758 -0.00000 0.00000 -0.00001 -0.00000 1.18758 D31 -0.88732 -0.00000 0.00000 -0.00000 -0.00000 -0.88733 D32 -2.98648 0.00000 0.00000 -0.00000 -0.00000 -2.98648 D33 -3.00493 -0.00000 0.00000 -0.00001 -0.00001 -3.00494 D34 1.20335 0.00000 0.00000 -0.00001 -0.00001 1.20334 D35 -0.89581 0.00000 0.00000 -0.00001 -0.00001 -0.89581 D36 -0.91276 -0.00000 0.00000 -0.00001 -0.00001 -0.91277 D37 -2.98767 -0.00000 -0.00000 -0.00001 -0.00001 -2.98767 D38 1.19636 0.00000 0.00000 -0.00001 -0.00000 1.19636 D39 -0.08353 -0.00000 0.00000 -0.00000 -0.00000 -0.08353 D40 -3.10279 -0.00000 0.00000 -0.00000 0.00000 -3.10279 D41 1.91180 0.00000 0.00000 -0.00000 -0.00000 1.91180 D42 -1.10746 0.00000 0.00000 -0.00000 -0.00000 -1.10746 D43 -2.25982 -0.00000 0.00000 -0.00000 -0.00000 -2.25982 D44 1.00411 -0.00000 0.00000 -0.00000 -0.00000 1.00411 D45 0.20829 0.00000 0.00001 0.00001 0.00001 0.20830 D46 -2.95905 0.00000 0.00001 0.00001 0.00001 -2.95904 D47 -1.81546 0.00000 0.00001 0.00001 0.00001 -1.81545 D48 1.30038 0.00000 0.00000 0.00001 0.00001 1.30039 D49 2.37536 0.00000 0.00001 0.00001 0.00001 2.37537 D50 -0.79198 0.00000 0.00001 0.00001 0.00001 -0.79197 D51 -3.04086 0.00000 0.00000 0.00000 0.00000 -3.04085 D52 0.04488 0.00000 0.00000 0.00000 0.00000 0.04488 D53 -0.01759 0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D55 -0.01090 -0.00000 -0.00000 -0.00000 -0.00000 -0.01090 D56 3.06894 -0.00000 -0.00000 -0.00000 -0.00000 3.06894 D57 -3.03185 -0.00000 -0.00000 0.00000 -0.00000 -3.03185 D58 0.04799 -0.00000 -0.00000 -0.00000 -0.00000 0.04799 D59 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D60 -0.03599 -0.00000 0.00000 0.00000 0.00000 -0.03599 D61 0.05605 -0.00000 0.00000 -0.00000 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-0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D99 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D100 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D105 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.393612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174860 5.357613 7.774963 2 9 0 0.039598 7.368130 1.069605 3 9 0 2.828315 10.167436 4.825082 4 8 0 2.568649 5.935591 5.052017 5 1 0 1.619189 5.751970 5.047408 6 7 0 4.947069 6.167917 1.653117 7 7 0 4.799573 8.214661 2.636573 8 7 0 4.641193 7.222420 3.555807 9 7 0 1.772416 7.738698 8.786447 10 7 0 0.084529 9.096540 16.080124 11 6 0 4.982938 7.521861 1.522099 12 6 0 4.720439 6.019618 2.947660 13 6 0 4.278872 7.531958 4.918022 14 6 0 2.759096 7.335060 5.156842 15 6 0 1.972238 8.099949 4.047479 16 6 0 1.290813 7.382801 3.062277 17 6 0 0.697455 8.074376 2.014999 18 6 0 0.725152 9.468177 1.939175 19 6 0 1.427201 10.161285 2.905002 20 6 0 2.045512 9.486980 3.924092 21 6 0 2.369555 7.854640 6.483502 22 6 0 2.085685 7.135573 7.626545 23 6 0 1.805845 5.513283 9.415473 24 6 0 1.625907 6.854770 9.786220 25 6 0 1.295624 7.315511 11.137356 26 6 0 1.203346 6.420590 12.213674 27 6 0 0.891773 6.872696 13.484790 28 6 0 0.666034 8.240710 13.701971 29 6 0 0.757026 9.144985 12.631658 30 6 0 1.069219 8.681612 11.365659 31 6 0 0.346528 8.710748 15.008300 32 1 0 5.158793 8.018005 0.577426 33 1 0 4.610670 5.090839 3.488156 34 1 0 1.256600 6.300145 3.066255 35 1 0 0.164378 9.958025 1.144195 36 1 0 2.316772 8.932613 6.595002 37 1 0 1.725463 4.634652 10.041114 38 1 0 1.380346 5.360351 12.065931 39 1 0 0.823280 6.175945 14.312810 40 1 0 0.582304 10.201762 12.802085 41 1 0 1.142109 9.372499 10.533023 42 1 0 4.564317 8.564049 5.112233 43 1 0 4.818320 6.868955 5.598833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318699 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811327 4.930302 4.245874 0.000000 5 H 2.811377 4.574932 4.583422 0.967064 0.000000 6 N 6.768953 5.085693 5.526901 4.154922 4.771688 7 N 6.438548 5.082261 3.533945 4.000695 4.689544 8 N 5.230830 5.232314 3.683845 2.861820 3.676902 9 N 2.618134 7.917678 4.765092 4.222694 4.236859 10 N 9.344772 15.109769 11.634051 11.738041 11.630226 11 C 7.188017 4.966387 4.748807 4.561291 5.184123 12 C 5.497370 5.220714 4.930441 3.010910 3.754774 13 C 4.161340 5.727880 3.009734 2.343332 3.202970 14 C 3.332594 4.909406 2.852580 1.416253 1.953852 15 C 4.632019 3.624692 2.368974 2.459523 2.576337 16 C 5.205029 2.352977 3.636700 2.772426 2.590017 17 C 6.537638 1.351048 4.100980 4.159237 3.929207 18 C 7.283873 2.374097 3.638780 5.056425 4.926521 19 C 6.881191 3.618817 2.376945 4.875354 4.905999 20 C 5.647797 4.081827 1.373894 3.762746 3.923505 21 C 2.817964 5.914024 2.882680 2.402403 2.654550 22 C 1.786371 6.872701 4.194268 2.881215 2.963768 23 C 1.688692 8.730041 6.616516 4.449715 4.378562 24 C 2.566707 8.874643 6.085428 4.913891 4.865444 25 C 3.988999 10.145935 7.094182 6.368369 6.295778 26 C 4.666467 11.244661 8.442195 7.306750 7.209392 27 C 6.045157 12.454256 9.465519 8.648800 8.542516 28 C 6.761526 12.677953 9.337392 9.151788 9.055594 29 C 6.319962 11.719769 8.141146 8.428116 8.353246 30 C 5.016424 10.430440 6.934064 7.046346 6.986098 31 C 8.179699 14.006572 10.582019 10.571986 10.468687 32 H 8.233230 5.183699 5.300355 5.573801 6.135508 33 H 4.937717 5.650677 5.544006 2.707235 3.437633 34 H 4.889120 2.570661 4.529868 2.407825 2.087327 35 H 8.317025 2.593972 4.548554 6.101768 5.919666 36 H 3.767369 6.177632 2.217900 3.380294 3.605296 37 H 2.420759 9.529010 7.683422 5.224413 5.118280 38 H 4.363905 11.258240 8.811048 7.137083 7.033497 39 H 6.726060 13.319833 10.486618 9.426896 9.309184 40 H 7.160585 12.082016 8.287238 9.066937 9.000600 41 H 4.979235 9.735980 6.004649 6.624861 6.589978 42 H 4.804255 6.184347 2.380548 3.300774 4.072563 43 H 3.742670 6.602975 3.929222 2.496237 3.433099 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964305 6.871039 5.987989 0.000000 10 N 15.503537 14.273698 13.458605 7.608576 0.000000 11 C 1.360742 1.325008 2.083848 7.945138 15.440535 12 C 1.322571 2.218389 1.350131 6.762951 14.262564 13 C 3.600931 2.437668 1.443164 4.614084 12.026344 14 C 4.292497 3.359911 2.473518 3.782921 11.383068 15 C 4.279642 3.161905 2.852213 4.756916 12.220524 16 C 4.102423 3.631062 3.390330 5.755408 13.185461 17 C 4.671698 4.151314 4.318911 6.864453 14.115532 18 C 5.366388 4.319557 4.795029 7.139537 14.160330 19 C 5.468425 3.903114 4.403433 6.370204 13.286095 20 C 4.959086 3.295657 3.464307 5.174318 12.319376 21 C 5.728982 4.564370 3.759181 2.381926 9.942777 22 C 6.693707 5.781820 4.807189 1.344347 8.905786 23 C 8.399405 7.887544 6.730233 2.312847 7.760170 24 C 8.811881 7.939705 6.931462 1.342512 6.856721 25 C 10.227454 9.238477 8.287424 2.435815 5.391639 26 C 11.207348 10.386164 9.349887 3.715795 4.833415 27 C 12.527196 11.608428 10.619095 4.857976 3.511821 28 C 12.953710 11.812276 10.944562 5.063445 2.593493 29 C 12.122200 10.821711 10.057538 4.218330 3.513762 30 C 10.755922 9.504238 8.711029 2.834768 4.834042 31 C 14.352417 13.158091 12.321480 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884457 16.347631 33 H 2.154212 3.243322 2.132872 6.568008 13.967436 34 H 3.953985 4.050019 3.541994 5.920819 13.362424 35 H 6.123565 5.172190 5.774191 8.118818 14.960967 36 H 6.243735 4.727465 4.190990 2.554249 9.745632 37 H 9.115270 8.780311 7.566851 3.348357 7.685750 38 H 11.036321 10.428375 9.301755 4.070045 5.634891 39 H 13.314411 12.502072 11.462316 5.820975 3.492711 40 H 12.634183 11.183541 10.528282 4.858848 3.494973 41 H 10.178399 8.779041 8.096171 2.473282 5.653756 42 H 4.225332 2.511237 2.056293 4.687832 11.859456 43 H 4.009577 3.253654 2.080929 4.493869 11.714452 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522792 0.000000 14 C 4.265176 3.233843 1.550975 0.000000 15 C 3.971907 3.618009 2.530024 1.560413 0.000000 16 C 4.002908 3.692389 3.520587 2.558385 1.396160 17 C 4.348976 4.612622 4.642016 3.829899 2.399312 18 C 4.700089 5.373259 5.025077 4.363541 2.805747 19 C 4.639207 5.291563 4.370085 3.851270 2.418972 20 C 4.273141 4.486786 3.130161 2.580627 1.394435 21 C 5.617476 4.625596 2.490049 1.477069 2.480373 22 C 6.768128 5.484455 3.507604 2.567627 3.708451 23 C 8.742635 7.112232 5.515250 4.729006 5.961031 24 C 8.944851 7.552450 5.585352 4.790192 5.882480 25 C 10.300099 8.971055 6.901213 6.157003 7.165160 26 C 11.393326 9.919160 7.995031 7.283920 8.372466 27 C 12.659583 11.243556 9.235615 8.547245 9.577913 28 C 12.942244 11.705838 9.524320 8.844226 9.743470 29 C 11.996464 10.920456 8.631653 7.947137 8.732524 30 C 10.656355 9.554074 7.293531 6.574063 7.396590 31 C 14.310394 13.108483 10.893419 10.235440 11.097550 32 H 1.081430 3.131089 4.455477 5.214979 4.711912 33 H 3.148624 1.080192 2.848450 3.354008 4.040905 34 H 4.214570 3.477202 3.752404 2.774724 2.171229 35 H 5.412599 6.286591 6.087416 5.451040 3.892282 36 H 5.901949 5.250358 2.936653 2.194568 2.702204 37 H 9.566648 7.823369 6.415634 5.675977 6.927687 38 H 11.350031 9.733125 8.013110 7.316826 8.494193 39 H 13.517268 12.015778 10.101581 9.429883 10.507090 40 H 12.401030 11.477116 9.107740 8.450216 9.110032 41 H 9.968630 9.032386 6.689926 5.972364 6.661140 42 H 3.761710 3.344230 1.088305 2.184314 2.840416 43 H 4.131967 2.785619 1.092739 2.157085 3.467309 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435184 1.396137 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618162 4.776162 5.094946 4.360540 3.052888 22 C 4.639556 5.856447 6.295893 5.646371 4.386216 23 C 6.642549 7.909156 8.526671 8.008342 6.782550 24 C 6.752963 7.920943 8.319697 7.636995 6.439654 25 C 8.075361 9.173390 9.463929 8.711338 7.570258 26 C 9.202258 10.344269 10.727617 10.034654 8.878579 27 C 10.442616 11.534206 11.834928 11.092044 9.978605 28 C 10.692495 11.688197 11.826814 10.992840 9.953043 29 C 9.744910 10.670670 10.697413 9.802543 8.809022 30 C 8.407269 9.377728 9.465499 8.596529 7.548423 31 C 12.056641 13.013608 13.096530 12.237718 11.240497 32 H 4.641038 4.687572 4.859478 4.892447 4.801101 33 H 4.056589 5.136627 6.054559 6.015311 5.108437 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142569 1.089225 2.176345 3.389450 36 H 3.991823 4.933070 4.949424 3.989621 2.741289 37 H 7.513016 8.792442 9.487097 9.030877 7.814441 38 H 9.228440 10.433288 10.947817 10.342814 9.152107 39 H 11.324734 12.444117 12.804502 12.098998 10.971886 40 H 10.164271 10.995465 10.888589 9.933165 9.026110 41 H 7.732597 8.627837 8.604489 7.673994 6.671373 42 H 4.038996 4.978479 5.062107 4.155061 2.933915 43 H 4.375095 5.592712 6.074790 5.440207 4.165006 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431131 0.000000 24 C 3.529971 2.225858 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020914 4.725619 3.002688 2.501920 1.402803 27 C 7.222609 5.984444 4.386670 3.770769 2.422731 28 C 7.426797 6.336209 5.206927 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119591 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533626 7.740333 9.778905 9.931580 11.266308 33 H 4.651161 5.261440 6.571042 7.189289 8.628382 34 H 3.915700 4.709731 6.421324 6.752920 8.134813 35 H 6.147783 7.326562 9.532271 9.297895 10.398359 36 H 1.085009 2.084906 4.461830 3.870219 4.928565 37 H 4.841465 3.494927 1.081610 2.236919 2.928057 38 H 6.193829 4.832915 2.688748 2.736909 2.166121 39 H 8.155185 6.871732 5.038697 4.647046 3.406645 40 H 6.973359 6.200637 5.911686 4.624599 3.407432 41 H 4.495458 3.787056 4.072224 2.670344 2.149415 42 H 2.683398 3.808665 5.952665 5.779450 6.967447 43 H 2.784001 3.413208 5.047732 5.265539 6.579061 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393529 13.642553 13.874010 12.882163 11.556425 33 H 9.461118 10.813784 11.393150 10.718689 9.353640 34 H 9.148367 10.440632 10.827420 9.991978 8.636354 35 H 11.667316 12.741219 12.684580 11.531438 10.340517 36 H 6.254554 7.330966 7.328893 6.238519 4.937465 37 H 2.860454 4.190798 5.246705 5.290736 4.308476 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145768 1.084399 42 H 8.143771 9.297740 9.438472 8.448355 7.164836 43 H 7.551502 8.809433 9.207824 8.434159 7.113210 31 32 33 34 35 31 C 0.000000 32 H 15.227866 0.000000 33 H 12.806263 4.164263 0.000000 34 H 12.216861 4.936843 3.590293 0.000000 35 H 13.921289 5.387864 6.996654 4.274032 0.000000 36 H 8.643765 6.717500 5.447356 4.528345 5.949417 37 H 6.571831 10.620557 7.174524 7.186262 10.484773 38 H 4.577278 12.382469 9.169834 9.049459 11.912242 39 H 2.671372 14.520697 11.519328 11.255586 13.716804 40 H 2.673219 13.234627 11.362155 10.510171 11.667925 41 H 4.593361 10.820458 8.943919 8.074968 9.457743 42 H 10.758412 4.606087 3.834444 4.500253 6.086703 43 H 10.579565 5.162438 2.767630 4.407192 7.144601 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600683 2.178447 0.000000 39 H 8.330325 4.630001 2.454380 0.000000 40 H 6.568638 6.318425 4.961658 4.306689 0.000000 41 H 4.132959 4.798903 4.301615 4.960484 2.479859 42 H 2.717702 6.913257 8.291880 10.215137 8.813193 43 H 3.392459 5.855915 7.477895 9.611139 8.996570 41 42 43 41 H 0.000000 42 H 6.461429 0.000000 43 H 6.642928 1.781751 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): 0.3449981 0.0570267 0.0542946 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 2809.4439919200 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000036 0.000021 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2899 2712. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2582 1218. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001616 0.000000104 0.000000437 2 9 0.000002053 0.000000233 -0.000000713 3 9 0.000002243 -0.000000778 -0.000000225 4 8 -0.000000261 -0.000000770 0.000000373 5 1 -0.000000526 -0.000000045 0.000000201 6 7 0.000000900 -0.000002682 0.000001105 7 7 0.000002078 -0.000002228 0.000000875 8 7 0.000000862 -0.000002187 0.000000819 9 7 -0.000000560 0.000000539 -0.000000279 10 7 -0.000002458 0.000002842 -0.000001100 11 6 0.000001985 -0.000002656 0.000001284 12 6 0.000000761 -0.000002078 0.000001211 13 6 0.000000586 -0.000001689 0.000000957 14 6 0.000000485 -0.000000277 0.000000096 15 6 0.000001490 -0.000000688 -0.000000053 16 6 0.000001314 -0.000000152 -0.000000219 17 6 0.000002032 0.000000069 -0.000000627 18 6 0.000002945 -0.000000087 -0.000000839 19 6 0.000002886 -0.000000269 -0.000000844 20 6 0.000002298 -0.000000344 -0.000000370 21 6 0.000000308 -0.000000262 -0.000000039 22 6 -0.000000563 0.000000266 0.000000316 23 6 -0.000002212 0.000000644 0.000000079 24 6 -0.000001429 0.000000824 0.000000086 25 6 -0.000001681 0.000001303 -0.000000381 26 6 -0.000002620 0.000001546 -0.000000118 27 6 -0.000002839 0.000001941 -0.000000377 28 6 -0.000002074 0.000002066 -0.000000785 29 6 -0.000001173 0.000001837 -0.000000773 30 6 -0.000001010 0.000001396 -0.000000609 31 6 -0.000002321 0.000002589 -0.000000685 32 1 0.000002567 -0.000002931 0.000000992 33 1 -0.000000244 -0.000002081 0.000001342 34 1 0.000000601 -0.000000154 -0.000000132 35 1 0.000003529 0.000000196 -0.000001151 36 1 0.000000832 -0.000000118 -0.000000151 37 1 -0.000002895 0.000000805 0.000000393 38 1 -0.000003202 0.000001343 0.000000083 39 1 -0.000003545 0.000002088 -0.000000223 40 1 -0.000000617 0.000002016 -0.000001036 41 1 -0.000000271 0.000001274 -0.000000688 42 1 0.000001201 -0.000001672 0.000000714 43 1 0.000000161 -0.000001771 0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000046 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 20 DE= -1.82D-11 DEPred=-3.39D-11 R= 5.36D-01 Trust test= 5.36D-01 RLast= 9.53D-05 DXMaxT set to 1.93D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00252 0.00588 0.00777 0.00954 0.01145 Eigenvalues --- 0.01243 0.01524 0.01584 0.01640 0.01792 Eigenvalues --- 0.01805 0.01827 0.01974 0.02041 0.02048 Eigenvalues --- 0.02062 0.02120 0.02127 0.02142 0.02170 Eigenvalues --- 0.02172 0.02189 0.02206 0.02210 0.02217 Eigenvalues --- 0.02242 0.02275 0.02298 0.02402 0.02430 Eigenvalues --- 0.02458 0.02469 0.03586 0.04637 0.05247 Eigenvalues --- 0.05458 0.05625 0.06598 0.07026 0.07460 Eigenvalues --- 0.08491 0.08570 0.09222 0.12631 0.13354 Eigenvalues --- 0.15084 0.15534 0.15850 0.15983 0.16000 Eigenvalues --- 0.16005 0.16006 0.16024 0.16033 0.16142 Eigenvalues --- 0.16353 0.17457 0.20362 0.21855 0.22161 Eigenvalues --- 0.22935 0.23103 0.23386 0.23658 0.23954 Eigenvalues --- 0.24026 0.24170 0.24602 0.24949 0.25003 Eigenvalues --- 0.25018 0.25101 0.25718 0.26042 0.26121 Eigenvalues --- 0.26591 0.30408 0.32272 0.33979 0.34192 Eigenvalues --- 0.34246 0.34660 0.34856 0.35033 0.35094 Eigenvalues --- 0.35143 0.35185 0.35275 0.35468 0.35649 Eigenvalues --- 0.35898 0.36237 0.37131 0.37723 0.39561 Eigenvalues --- 0.40396 0.41387 0.41574 0.41815 0.42293 Eigenvalues --- 0.43219 0.43597 0.44603 0.44999 0.45345 Eigenvalues --- 0.45674 0.46444 0.46663 0.46755 0.48713 Eigenvalues --- 0.48841 0.50862 0.51115 0.51473 0.52172 Eigenvalues --- 0.53103 0.54260 0.54684 0.55194 0.56155 Eigenvalues --- 0.58983 0.65722 1.22484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.18079327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52163499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000657 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 3.37575 0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19117 -0.00000 0.00000 -0.00000 -0.00000 3.19117 R3 2.55311 -0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 -0.00000 0.00000 0.00000 0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 0.00000 0.00000 0.00000 0.00000 2.67633 R7 2.57143 -0.00000 0.00000 -0.00000 -0.00000 2.57143 R8 2.49930 -0.00000 0.00000 -0.00000 -0.00000 2.49930 R9 2.57351 -0.00000 0.00000 -0.00000 -0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 -0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72718 0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 -0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R17 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R18 2.93092 0.00000 0.00000 0.00000 0.00000 2.93092 R19 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R20 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R21 2.94875 -0.00000 0.00000 -0.00000 -0.00000 2.94875 R22 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R23 2.63836 -0.00000 0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62335 0.00000 0.00000 0.00000 0.00000 2.62335 R26 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 -0.00000 0.00000 -0.00000 -0.00000 2.60898 R29 2.05834 0.00000 0.00000 -0.00000 -0.00000 2.05834 R30 2.58799 0.00000 0.00000 0.00000 0.00000 2.58799 R31 2.60767 0.00000 0.00000 0.00000 0.00000 2.60767 R32 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.76891 -0.00000 0.00000 -0.00000 -0.00000 2.76891 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65210 0.00000 0.00000 -0.00000 -0.00000 2.65210 R38 2.61658 -0.00000 0.00000 0.00000 0.00000 2.61658 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65341 -0.00000 0.00000 0.00000 0.00000 2.65341 R43 2.69212 0.00000 0.00000 0.00000 0.00000 2.69212 R44 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R45 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54885 -0.00000 0.00000 -0.00000 -0.00000 1.54885 A2 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A3 1.78271 -0.00000 0.00000 -0.00000 -0.00000 1.78271 A4 1.77509 -0.00000 0.00000 -0.00000 -0.00000 1.77509 A5 1.91583 0.00000 0.00000 0.00000 0.00000 1.91583 A6 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 -0.00000 0.00000 -0.00000 -0.00000 1.95257 A9 2.02152 0.00000 0.00000 0.00000 0.00000 2.02152 A10 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A11 2.11456 -0.00000 0.00000 -0.00000 -0.00000 2.11456 A12 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A13 2.21879 -0.00000 0.00000 -0.00000 -0.00000 2.21879 A14 2.13489 -0.00000 0.00000 -0.00000 -0.00000 2.13489 A15 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A16 1.88179 -0.00000 0.00000 -0.00000 -0.00000 1.88179 A17 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A18 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A19 1.88680 0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 0.00000 0.00000 0.00000 0.00000 1.81916 A22 1.94330 -0.00000 0.00000 0.00000 0.00000 1.94330 A23 1.95909 -0.00000 0.00000 -0.00000 -0.00000 1.95909 A24 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A25 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A26 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A27 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A28 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A29 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 A30 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A31 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A32 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A33 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A34 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A35 2.12920 0.00000 0.00000 0.00000 0.00000 2.12920 A36 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 A37 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A38 2.14910 -0.00000 0.00000 -0.00000 -0.00000 2.14910 A39 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A40 2.05393 -0.00000 0.00000 -0.00000 -0.00000 2.05393 A41 2.09599 -0.00000 0.00000 0.00000 0.00000 2.09599 A42 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A43 2.23311 0.00000 0.00000 0.00000 0.00000 2.23311 A44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A45 2.00709 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2.09211 A64 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A65 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A67 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A69 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A70 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A71 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A74 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D2 3.06943 0.00000 0.00000 0.00000 0.00000 3.06943 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D5 -2.98255 -0.00000 0.00000 -0.00000 -0.00000 -2.98255 D6 -0.93802 -0.00000 0.00000 -0.00000 -0.00000 -0.93803 D7 1.21067 -0.00000 0.00000 -0.00000 -0.00000 1.21067 D8 0.00315 -0.00000 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0.00000 0.00000 -3.11991 D64 0.05920 0.00000 0.00000 0.00000 0.00000 0.05920 D65 0.05977 -0.00000 0.00000 -0.00000 -0.00000 0.05977 D66 -3.04431 -0.00000 0.00000 -0.00000 -0.00000 -3.04431 D67 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D68 3.07297 0.00000 0.00000 0.00000 0.00000 3.07297 D69 3.05417 0.00000 0.00000 0.00000 0.00000 3.05417 D70 -0.02421 -0.00000 0.00000 0.00000 0.00000 -0.02421 D71 0.03388 -0.00000 0.00000 -0.00000 -0.00000 0.03387 D72 3.11297 -0.00000 0.00000 -0.00000 -0.00000 3.11297 D73 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D74 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D75 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D76 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D77 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D78 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D79 -3.08459 0.00000 0.00000 0.00001 0.00001 -3.08459 D80 0.05398 0.00000 0.00000 0.00001 0.00001 0.05399 D81 0.06360 0.00000 0.00000 0.00001 0.00001 0.06361 D82 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0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.947631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174857 5.357612 7.774963 2 9 0 0.039599 7.368133 1.069601 3 9 0 2.828316 10.167435 4.825082 4 8 0 2.568643 5.935590 5.052016 5 1 0 1.619183 5.751969 5.047409 6 7 0 4.947068 6.167918 1.653118 7 7 0 4.799582 8.214661 2.636578 8 7 0 4.641192 7.222418 3.555809 9 7 0 1.772412 7.738697 8.786446 10 7 0 0.084534 9.096540 16.080126 11 6 0 4.982947 7.521863 1.522104 12 6 0 4.720435 6.019617 2.947660 13 6 0 4.278869 7.531955 4.918025 14 6 0 2.759092 7.335059 5.156841 15 6 0 1.972237 8.099949 4.047477 16 6 0 1.290812 7.382802 3.062275 17 6 0 0.697456 8.074378 2.014996 18 6 0 0.725156 9.468179 1.939171 19 6 0 1.427205 10.161286 2.904999 20 6 0 2.045514 9.486980 3.924089 21 6 0 2.369549 7.854639 6.483501 22 6 0 2.085681 7.135572 7.626544 23 6 0 1.805843 5.513283 9.415473 24 6 0 1.625906 6.854770 9.786220 25 6 0 1.295624 7.315511 11.137357 26 6 0 1.203356 6.420592 12.213675 27 6 0 0.891784 6.872697 13.484793 28 6 0 0.666037 8.240710 13.701971 29 6 0 0.757019 9.144984 12.631657 30 6 0 1.069210 8.681611 11.365658 31 6 0 0.346532 8.710748 15.008301 32 1 0 5.158807 8.018008 0.577433 33 1 0 4.610659 5.090838 3.488153 34 1 0 1.256596 6.300146 3.066253 35 1 0 0.164385 9.958028 1.144190 36 1 0 2.316765 8.932612 6.595000 37 1 0 1.725462 4.634652 10.041115 38 1 0 1.380363 5.360354 12.065934 39 1 0 0.823299 6.175947 14.312814 40 1 0 0.582290 10.201760 12.802083 41 1 0 1.142093 9.372497 10.533020 42 1 0 4.564315 8.564045 5.112236 43 1 0 4.818315 6.868951 5.598835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318702 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811328 4.930302 4.245874 0.000000 5 H 2.811377 4.574935 4.583423 0.967064 0.000000 6 N 6.768954 5.085692 5.526898 4.154924 4.771692 7 N 6.438548 5.082270 3.533945 4.000699 4.689552 8 N 5.230828 5.232316 3.683843 2.861821 3.676905 9 N 2.618134 7.917680 4.765092 4.222694 4.236858 10 N 9.344772 15.109774 11.634052 11.738041 11.630225 11 C 7.188018 4.966395 4.748805 4.561295 5.184131 12 C 5.497369 5.220711 4.930438 3.010911 3.754776 13 C 4.161337 5.727881 3.009734 2.343333 3.202970 14 C 3.332594 4.909406 2.852580 1.416253 1.953852 15 C 4.632021 3.624692 2.368974 2.459523 2.576338 16 C 5.205032 2.352977 3.636700 2.772426 2.590020 17 C 6.537641 1.351048 4.100980 4.159237 3.929210 18 C 7.283876 2.374096 3.638780 5.056425 4.926524 19 C 6.881193 3.618817 2.376945 4.875354 4.906001 20 C 5.647799 4.081827 1.373894 3.762746 3.923507 21 C 2.817964 5.914024 2.882681 2.402403 2.654549 22 C 1.786371 6.872702 4.194269 2.881216 2.963767 23 C 1.688692 8.730044 6.616515 4.449715 4.378561 24 C 2.566707 8.874647 6.085428 4.913891 4.865443 25 C 3.988999 10.145939 7.094182 6.368369 6.295777 26 C 4.666467 11.244668 8.442194 7.306750 7.209392 27 C 6.045156 12.454263 9.465519 8.648800 8.542516 28 C 6.761525 12.677957 9.337392 9.151788 9.055593 29 C 6.319962 11.719770 8.141148 8.428116 8.353244 30 C 5.016424 10.430441 6.934065 7.046347 6.986096 31 C 8.179699 14.006577 10.582020 10.571986 10.468686 32 H 8.233232 5.183711 5.300354 5.573806 6.135517 33 H 4.937716 5.650669 5.544003 2.707231 3.437630 34 H 4.889123 2.570661 4.529869 2.407826 2.087330 35 H 8.317029 2.593972 4.548554 6.101768 5.919669 36 H 3.767369 6.177630 2.217901 3.380294 3.605294 37 H 2.420759 9.529014 7.683422 5.224414 5.118280 38 H 4.363905 11.258249 8.811046 7.137083 7.033497 39 H 6.726060 13.319842 10.486617 9.426896 9.309184 40 H 7.160585 12.082015 8.287241 9.066937 9.000597 41 H 4.979235 9.735978 6.004651 6.624861 6.589975 42 H 4.804251 6.184348 2.380548 3.300774 4.072563 43 H 3.742666 6.602975 3.929222 2.496237 3.433099 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964305 6.871039 5.987988 0.000000 10 N 15.503536 14.273695 13.458602 7.608576 0.000000 11 C 1.360742 1.325008 2.083848 7.945138 15.440533 12 C 1.322571 2.218389 1.350131 6.762950 14.262563 13 C 3.600931 2.437668 1.443164 4.614082 12.026341 14 C 4.292498 3.359915 2.473518 3.782921 11.383067 15 C 4.279640 3.161910 2.852213 4.756917 12.220526 16 C 4.102424 3.631071 3.390332 5.755409 13.185463 17 C 4.671697 4.151323 4.318912 6.864455 14.115536 18 C 5.366385 4.319564 4.795029 7.139539 14.160336 19 C 5.468421 3.903118 4.403432 6.370206 13.286099 20 C 4.959082 3.295660 3.464306 5.174320 12.319379 21 C 5.728982 4.564372 3.759181 2.381926 9.942777 22 C 6.693707 5.781821 4.807189 1.344347 8.905786 23 C 8.399405 7.887543 6.730231 2.312847 7.760169 24 C 8.811880 7.939704 6.931459 1.342512 6.856721 25 C 10.227453 9.238475 8.287421 2.435815 5.391639 26 C 11.207346 10.386160 9.349882 3.715795 4.833415 27 C 12.527193 11.608424 10.619090 4.857975 3.511821 28 C 12.953709 11.812273 10.944560 5.063445 2.593494 29 C 12.122201 10.821710 10.057538 4.218330 3.513762 30 C 10.755922 9.504238 8.711029 2.834768 4.834042 31 C 14.352416 13.158088 12.321477 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884458 16.347629 33 H 2.154212 3.243322 2.132872 6.568007 13.967435 34 H 3.953988 4.050030 3.541997 5.920820 13.362426 35 H 6.123561 5.172196 5.774190 8.118821 14.960973 36 H 6.243735 4.727467 4.190991 2.554249 9.745632 37 H 9.115270 8.780310 7.566849 3.348357 7.685750 38 H 11.036317 10.428369 9.301748 4.070045 5.634891 39 H 13.314407 12.502066 11.462310 5.820975 3.492711 40 H 12.634184 11.183542 10.528283 4.858849 3.494973 41 H 10.178400 8.779044 8.096173 2.473283 5.653756 42 H 4.225332 2.511235 2.056293 4.687828 11.859451 43 H 4.009578 3.253652 2.080929 4.493867 11.714448 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265178 3.233842 1.550976 0.000000 15 C 3.971910 3.618006 2.530024 1.560412 0.000000 16 C 4.002915 3.692387 3.520588 2.558385 1.396160 17 C 4.348983 4.612620 4.642017 3.829899 2.399312 18 C 4.700093 5.373255 5.025078 4.363541 2.805747 19 C 4.639208 5.291559 4.370085 3.851269 2.418972 20 C 4.273141 4.486782 3.130160 2.580627 1.394435 21 C 5.617477 4.625596 2.490049 1.477069 2.480373 22 C 6.768129 5.484455 3.507602 2.567627 3.708452 23 C 8.742635 7.112231 5.515246 4.729006 5.961033 24 C 8.944851 7.552449 5.585349 4.790191 5.882481 25 C 10.300098 8.971054 6.901209 6.157003 7.165162 26 C 11.393323 9.919157 7.995025 7.283919 8.372468 27 C 12.659580 11.243553 9.235609 8.547245 9.577915 28 C 12.942242 11.705837 9.524317 8.844226 9.743472 29 C 11.996464 10.920457 8.631652 7.947137 8.732525 30 C 10.656355 9.554074 7.293531 6.574063 7.396591 31 C 14.310392 13.108481 10.893416 10.235440 11.097552 32 H 1.081430 3.131088 4.455477 5.214982 4.711916 33 H 3.148624 1.080192 2.848451 3.354005 4.040899 34 H 4.214580 3.477203 3.752405 2.774725 2.171229 35 H 5.412602 6.286587 6.087416 5.451040 3.892282 36 H 5.901950 5.250358 2.936655 2.194568 2.702203 37 H 9.566648 7.823369 6.415630 5.675977 6.927689 38 H 11.350026 9.733121 8.013102 7.316824 8.494195 39 H 13.517264 12.015774 10.101574 9.429882 10.507092 40 H 12.401031 11.477117 9.107741 8.450217 9.110033 41 H 9.968632 9.032388 6.689928 5.972365 6.661141 42 H 3.761708 3.344231 1.088305 2.184314 2.840416 43 H 4.131966 2.785621 1.092739 2.157085 3.467309 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396137 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618162 4.776162 5.094946 4.360541 3.052888 22 C 4.639557 5.856449 6.295895 5.646373 4.386217 23 C 6.642551 7.909159 8.526674 8.008344 6.782552 24 C 6.752965 7.920945 8.319701 7.636998 6.439656 25 C 8.075363 9.173393 9.463933 8.711341 7.570260 26 C 9.202262 10.344274 10.727623 10.034658 8.878581 27 C 10.442619 11.534211 11.834934 11.092048 9.978608 28 C 10.692497 11.688201 11.826819 10.992844 9.953046 29 C 9.744911 10.670671 10.697416 9.802545 8.809024 30 C 8.407269 9.377729 9.465501 8.596531 7.548425 31 C 12.056643 13.013612 13.096534 12.237723 11.240500 32 H 4.641047 4.687582 4.859485 4.892449 4.801102 33 H 4.056582 5.136620 6.054551 6.015304 5.108432 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991821 4.933068 4.949423 3.989620 2.741289 37 H 7.513019 8.792445 9.487101 9.030880 7.814443 38 H 9.228445 10.433295 10.947824 10.342818 9.152109 39 H 11.324738 12.444123 12.804509 12.099003 10.971889 40 H 10.164270 10.995466 10.888591 9.933167 9.026113 41 H 7.732596 8.627836 8.604489 7.673995 6.671375 42 H 4.038997 4.978480 5.062108 4.155061 2.933915 43 H 4.375096 5.592713 6.074790 5.440207 4.165006 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431131 0.000000 24 C 3.529971 2.225857 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386670 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119591 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533628 7.740334 9.778905 9.931580 11.266307 33 H 4.651159 5.261439 6.571041 7.189287 8.628380 34 H 3.915699 4.709732 6.421326 6.752921 8.134814 35 H 6.147783 7.326564 9.532275 9.297899 10.398364 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193828 4.832914 2.688747 2.736909 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973360 6.200637 5.911686 4.624599 3.407432 41 H 4.495459 3.787056 4.072224 2.670344 2.149415 42 H 2.683397 3.808662 5.952660 5.779445 6.967442 43 H 2.784002 3.413207 5.047727 5.265536 6.579057 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393526 13.642550 13.874008 12.882163 11.556426 33 H 9.461115 10.813781 11.393148 10.718689 9.353641 34 H 9.148370 10.440635 10.827421 9.991978 8.636354 35 H 11.667323 12.741226 12.684585 11.531441 10.340520 36 H 6.254553 7.330966 7.328893 6.238520 4.937466 37 H 2.860454 4.190797 5.246705 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412410 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145768 1.084399 42 H 8.143763 9.297733 9.438467 8.448353 7.164834 43 H 7.551494 8.809426 9.207820 8.434158 7.113210 31 32 33 34 35 31 C 0.000000 32 H 15.227864 0.000000 33 H 12.806262 4.164263 0.000000 34 H 12.216863 4.936854 3.590287 0.000000 35 H 13.921295 5.387870 6.996646 4.274032 0.000000 36 H 8.643765 6.717501 5.447355 4.528343 5.949415 37 H 6.571830 10.620558 7.174523 7.186265 10.484778 38 H 4.577278 12.382465 9.169830 9.049463 11.912250 39 H 2.671372 14.520693 11.519325 11.255590 13.716813 40 H 2.673219 13.234627 11.362156 10.510170 11.667927 41 H 4.593361 10.820460 8.943921 8.074966 9.457742 42 H 10.758407 4.606085 3.834445 4.500255 6.086704 43 H 10.579561 5.162437 2.767633 4.407194 7.144601 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600682 2.178447 0.000000 39 H 8.330324 4.630000 2.454380 0.000000 40 H 6.568639 6.318424 4.961658 4.306689 0.000000 41 H 4.132960 4.798903 4.301615 4.960484 2.479859 42 H 2.717703 6.913252 8.291870 10.215128 8.813193 43 H 3.392461 5.855910 7.477884 9.611130 8.996572 41 42 43 41 H 0.000000 42 H 6.461431 0.000000 43 H 6.642931 1.781751 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): 0.3449980 0.0570266 0.0542946 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 2809.4438425408 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000007 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3394 688. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001651 0.000000165 0.000000392 2 9 0.000001973 0.000000187 -0.000000746 3 9 0.000002177 -0.000000860 -0.000000356 4 8 -0.000000266 -0.000000736 0.000000383 5 1 -0.000000425 0.000000022 0.000000163 6 7 0.000001156 -0.000002571 0.000001259 7 7 0.000001892 -0.000002319 0.000000788 8 7 0.000001087 -0.000002151 0.000000934 9 7 -0.000000557 0.000000506 -0.000000251 10 7 -0.000002464 0.000002860 -0.000001044 11 6 0.000001927 -0.000002564 0.000001042 12 6 0.000000381 -0.000002200 0.000001280 13 6 0.000000624 -0.000001672 0.000000949 14 6 0.000000453 -0.000000479 0.000000176 15 6 0.000001443 -0.000000443 -0.000000082 16 6 0.000001318 -0.000000177 -0.000000300 17 6 0.000002098 0.000000029 -0.000000640 18 6 0.000002895 -0.000000158 -0.000000898 19 6 0.000003032 -0.000000149 -0.000000669 20 6 0.000002342 -0.000000371 -0.000000244 21 6 0.000000324 -0.000000214 0.000000083 22 6 -0.000000495 0.000000247 0.000000069 23 6 -0.000002127 0.000000628 0.000000178 24 6 -0.000001518 0.000000873 0.000000020 25 6 -0.000001707 0.000001290 -0.000000326 26 6 -0.000002639 0.000001525 -0.000000081 27 6 -0.000002832 0.000001974 -0.000000346 28 6 -0.000002102 0.000002093 -0.000000693 29 6 -0.000001179 0.000001808 -0.000000738 30 6 -0.000000986 0.000001434 -0.000000585 31 6 -0.000002286 0.000002515 -0.000000886 32 1 0.000002575 -0.000002907 0.000000996 33 1 -0.000000242 -0.000002069 0.000001342 34 1 0.000000628 -0.000000171 -0.000000129 35 1 0.000003507 0.000000196 -0.000001176 36 1 0.000000871 -0.000000165 -0.000000170 37 1 -0.000002896 0.000000809 0.000000390 38 1 -0.000003207 0.000001365 0.000000098 39 1 -0.000003545 0.000002100 -0.000000237 40 1 -0.000000611 0.000001991 -0.000001051 41 1 -0.000000272 0.000001263 -0.000000691 42 1 0.000001209 -0.000001720 0.000000681 43 1 0.000000094 -0.000001783 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000032 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 21 DE= -1.05D-11 DEPred=-2.95D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 2.35D-05 DXMaxT set to 1.93D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00253 0.00586 0.00751 0.00954 0.01146 Eigenvalues --- 0.01241 0.01524 0.01584 0.01649 0.01791 Eigenvalues --- 0.01804 0.01827 0.01971 0.02041 0.02048 Eigenvalues --- 0.02059 0.02120 0.02127 0.02142 0.02170 Eigenvalues --- 0.02172 0.02189 0.02206 0.02210 0.02217 Eigenvalues --- 0.02242 0.02274 0.02302 0.02401 0.02429 Eigenvalues --- 0.02459 0.02468 0.03590 0.04642 0.05243 Eigenvalues --- 0.05444 0.05610 0.06602 0.07033 0.07472 Eigenvalues --- 0.08484 0.08568 0.09221 0.12636 0.13346 Eigenvalues --- 0.15119 0.15531 0.15851 0.15981 0.16000 Eigenvalues --- 0.16005 0.16005 0.16029 0.16034 0.16138 Eigenvalues --- 0.16375 0.17465 0.20365 0.21770 0.22142 Eigenvalues --- 0.22921 0.23087 0.23402 0.23651 0.23951 Eigenvalues --- 0.24028 0.24164 0.24629 0.24958 0.25001 Eigenvalues --- 0.25017 0.25097 0.25762 0.26067 0.26135 Eigenvalues --- 0.26608 0.30589 0.32225 0.33964 0.34141 Eigenvalues --- 0.34249 0.34665 0.34856 0.35033 0.35096 Eigenvalues --- 0.35143 0.35185 0.35277 0.35467 0.35650 Eigenvalues --- 0.35877 0.36252 0.37067 0.37702 0.39599 Eigenvalues --- 0.40406 0.41399 0.41568 0.41781 0.42297 Eigenvalues --- 0.43284 0.43637 0.44536 0.45065 0.45354 Eigenvalues --- 0.45667 0.46443 0.46664 0.46757 0.48755 Eigenvalues --- 0.48827 0.50859 0.51122 0.51593 0.52161 Eigenvalues --- 0.53101 0.54203 0.54638 0.55161 0.56109 Eigenvalues --- 0.59051 0.65768 1.22481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.40578601D-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= 2.52993378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000429 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 3.37575 -0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19117 -0.00000 0.00000 -0.00000 -0.00000 3.19117 R3 2.55311 0.00000 0.00000 0.00000 0.00000 2.55311 R4 2.59628 -0.00000 0.00000 -0.00000 -0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 0.00000 0.00000 0.00000 0.00000 2.67633 R7 2.57143 0.00000 0.00000 0.00000 0.00000 2.57143 R8 2.49930 0.00000 0.00000 0.00000 0.00000 2.49930 R9 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 -0.00000 0.00000 -0.00000 -0.00000 2.55138 R12 2.72718 0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 -0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R17 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R18 2.93092 -0.00000 0.00000 -0.00000 -0.00000 2.93092 R19 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 -0.00000 0.00000 -0.00000 -0.00000 2.94875 R22 2.79126 0.00000 0.00000 -0.00000 -0.00000 2.79126 R23 2.63836 0.00000 0.00000 0.00000 0.00000 2.63836 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62335 0.00000 0.00000 0.00000 0.00000 2.62335 R26 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R27 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R28 2.60898 0.00000 0.00000 0.00000 0.00000 2.60898 R29 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R30 2.58799 0.00000 0.00000 -0.00000 -0.00000 2.58799 R31 2.60767 -0.00000 0.00000 -0.00000 -0.00000 2.60767 R32 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.76891 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1.95257 0.00000 0.00000 0.00000 0.00000 1.95257 A9 2.02152 -0.00000 0.00000 -0.00000 -0.00000 2.02152 A10 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A11 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A12 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 0.00000 0.00000 0.00000 0.00000 2.21879 A14 2.13489 0.00000 0.00000 -0.00000 -0.00000 2.13489 A15 1.94349 -0.00000 0.00000 -0.00000 -0.00000 1.94349 A16 1.88179 0.00000 0.00000 -0.00000 -0.00000 1.88179 A17 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A18 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A19 1.88681 0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A21 1.81916 0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 0.00000 0.00000 0.00000 0.00000 1.94330 A23 1.95909 -0.00000 0.00000 0.00000 0.00000 1.95909 A24 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A25 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A26 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A27 2.08979 0.00000 0.00000 -0.00000 -0.00000 2.08979 A28 2.12233 -0.00000 0.00000 0.00000 0.00000 2.12233 A29 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 A30 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A31 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A32 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A33 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A34 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A35 2.12920 0.00000 0.00000 -0.00000 -0.00000 2.12920 A36 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 A37 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A38 2.14910 -0.00000 0.00000 -0.00000 -0.00000 2.14910 A39 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A40 2.05393 -0.00000 0.00000 0.00000 0.00000 2.05393 A41 2.09599 -0.00000 0.00000 -0.00000 -0.00000 2.09599 A42 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A43 2.23311 -0.00000 0.00000 -0.00000 -0.00000 2.23311 A44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A45 2.00709 -0.00000 0.00000 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2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A65 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A67 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A71 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 A74 3.14177 -0.00000 0.00000 0.00000 0.00000 3.14177 D1 -0.01466 -0.00000 0.00000 -0.00000 -0.00000 -0.01466 D2 3.06943 -0.00000 0.00000 -0.00000 -0.00000 3.06943 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 3.13763 0.00000 0.00000 -0.00000 -0.00000 3.13763 D5 -2.98255 -0.00000 0.00000 -0.00000 -0.00000 -2.98256 D6 -0.93803 -0.00000 0.00000 -0.00000 -0.00000 -0.93803 D7 1.21067 0.00000 0.00000 -0.00000 -0.00000 1.21066 D8 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D9 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D10 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D11 3.13384 -0.00000 0.00000 -0.00000 -0.00000 3.13384 D12 -0.01323 -0.00000 0.00000 -0.00000 -0.00000 -0.01323 D13 -3.03353 -0.00000 0.00000 -0.00000 -0.00000 -3.03353 D14 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D15 -3.12509 0.00000 0.00000 0.00000 0.00000 -3.12509 D16 0.01654 0.00000 0.00000 0.00000 0.00000 0.01654 D17 -3.12872 0.00000 0.00000 0.00000 0.00000 -3.12872 D18 3.02358 0.00000 0.00000 0.00000 0.00000 3.02358 D19 -0.12168 -0.00000 0.00000 0.00000 0.00000 -0.12168 D20 1.72706 -0.00000 0.00000 0.00000 0.00000 1.72706 D21 -0.39095 0.00000 0.00000 0.00000 0.00000 -0.39095 D22 -2.47031 0.00000 0.00000 0.00000 0.00000 -2.47030 D23 -1.26723 0.00000 0.00000 0.00000 0.00000 -1.26723 D24 2.89795 0.00000 0.00000 0.00000 0.00000 2.89795 D25 0.81859 0.00000 0.00000 0.00000 0.00000 0.81859 D26 0.02004 0.00000 0.00000 0.00000 0.00000 0.02004 D27 -3.06622 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D82 -3.08100 0.00000 0.00000 0.00000 0.00000 -3.08100 D83 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D84 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13424 D87 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D88 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D93 3.13534 0.00000 0.00000 -0.00000 -0.00000 3.13534 D94 -0.00418 0.00000 0.00000 -0.00000 -0.00000 -0.00418 D95 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D96 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D100 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.790419D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174859 5.357613 7.774963 2 9 0 0.039603 7.368136 1.069596 3 9 0 2.828315 10.167436 4.825083 4 8 0 2.568640 5.935590 5.052016 5 1 0 1.619180 5.751971 5.047410 6 7 0 4.947065 6.167915 1.653120 7 7 0 4.799583 8.214658 2.636579 8 7 0 4.641190 7.222416 3.555811 9 7 0 1.772411 7.738698 8.786446 10 7 0 0.084535 9.096538 16.080127 11 6 0 4.982947 7.521860 1.522105 12 6 0 4.720429 6.019615 2.947661 13 6 0 4.278867 7.531955 4.918026 14 6 0 2.759089 7.335059 5.156841 15 6 0 1.972237 8.099950 4.047476 16 6 0 1.290813 7.382804 3.062272 17 6 0 0.697460 8.074380 2.014992 18 6 0 0.725161 9.468181 1.939168 19 6 0 1.427209 10.161288 2.904997 20 6 0 2.045515 9.486981 3.924089 21 6 0 2.369546 7.854640 6.483501 22 6 0 2.085680 7.135573 7.626544 23 6 0 1.805846 5.513284 9.415474 24 6 0 1.625907 6.854770 9.786220 25 6 0 1.295625 7.315511 11.137357 26 6 0 1.203362 6.420592 12.213677 27 6 0 0.891790 6.872697 13.484794 28 6 0 0.666037 8.240709 13.701972 29 6 0 0.757014 9.144982 12.631657 30 6 0 1.069205 8.681610 11.365658 31 6 0 0.346533 8.710746 15.008302 32 1 0 5.158809 8.018004 0.577434 33 1 0 4.610651 5.090836 3.488155 34 1 0 1.256597 6.300148 3.066250 35 1 0 0.164391 9.958031 1.144186 36 1 0 2.316760 8.932613 6.594999 37 1 0 1.725466 4.634652 10.041116 38 1 0 1.380374 5.360355 12.065936 39 1 0 0.823310 6.175947 14.312816 40 1 0 0.582280 10.201758 12.802083 41 1 0 1.142084 9.372496 10.533020 42 1 0 4.564312 8.564045 5.112236 43 1 0 4.818313 6.868952 5.598838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318706 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811328 4.930302 4.245874 0.000000 5 H 2.811378 4.574937 4.583423 0.967064 0.000000 6 N 6.768950 5.085687 5.526899 4.154922 4.771691 7 N 6.438546 5.082267 3.533947 4.000698 4.689552 8 N 5.230825 5.232313 3.683844 2.861820 3.676904 9 N 2.618134 7.917683 4.765092 4.222694 4.236857 10 N 9.344772 15.109779 11.634053 11.738041 11.630224 11 C 7.188015 4.966391 4.748807 4.561293 5.184130 12 C 5.497365 5.220706 4.930438 3.010908 3.754774 13 C 4.161334 5.727879 3.009734 2.343333 3.202970 14 C 3.332594 4.909406 2.852580 1.416253 1.953852 15 C 4.632022 3.624692 2.368974 2.459523 2.576339 16 C 5.205035 2.352977 3.636700 2.772427 2.590022 17 C 6.537645 1.351048 4.100980 4.159237 3.929212 18 C 7.283879 2.374097 3.638780 5.056425 4.926526 19 C 6.881195 3.618817 2.376945 4.875354 4.906003 20 C 5.647800 4.081827 1.373894 3.762746 3.923508 21 C 2.817964 5.914024 2.882681 2.402403 2.654548 22 C 1.786371 6.872705 4.194269 2.881216 2.963766 23 C 1.688692 8.730050 6.616515 4.449715 4.378562 24 C 2.566707 8.874651 6.085428 4.913892 4.865443 25 C 3.988999 10.145943 7.094183 6.368370 6.295777 26 C 4.666467 11.244675 8.442194 7.306750 7.209393 27 C 6.045156 12.454269 9.465518 8.648800 8.542516 28 C 6.761525 12.677962 9.337392 9.151788 9.055592 29 C 6.319962 11.719774 8.141149 8.428116 8.353243 30 C 5.016424 10.430445 6.934066 7.046347 6.986094 31 C 8.179699 14.006582 10.582021 10.571986 10.468685 32 H 8.233229 5.183707 5.300356 5.573805 6.135517 33 H 4.937710 5.650663 5.544002 2.707227 3.437626 34 H 4.889126 2.570661 4.529869 2.407826 2.087333 35 H 8.317033 2.593972 4.548554 6.101768 5.919671 36 H 3.767369 6.177630 2.217901 3.380294 3.605292 37 H 2.420759 9.529020 7.683422 5.224414 5.118281 38 H 4.363904 11.258256 8.811046 7.137083 7.033499 39 H 6.726059 13.319849 10.486616 9.426896 9.309185 40 H 7.160585 12.082018 8.287242 9.066937 9.000596 41 H 4.979236 9.735980 6.004653 6.624862 6.589973 42 H 4.804249 6.184346 2.380547 3.300774 4.072563 43 H 3.742661 6.602975 3.929222 2.496238 3.433099 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964304 6.871038 5.987987 0.000000 10 N 15.503534 14.273695 13.458601 7.608577 0.000000 11 C 1.360742 1.325008 2.083848 7.945138 15.440533 12 C 1.322571 2.218389 1.350131 6.762948 14.262560 13 C 3.600931 2.437668 1.443164 4.614081 12.026340 14 C 4.292497 3.359915 2.473518 3.782921 11.383068 15 C 4.279638 3.161909 2.852212 4.756919 12.220528 16 C 4.102419 3.631068 3.390329 5.755412 13.185467 17 C 4.671692 4.151320 4.318909 6.864458 14.115541 18 C 5.366382 4.319562 4.795027 7.139542 14.160340 19 C 5.468419 3.903117 4.403431 6.370208 13.286103 20 C 4.959082 3.295660 3.464306 5.174321 12.319381 21 C 5.728981 4.564373 3.759181 2.381926 9.942777 22 C 6.693705 5.781820 4.807187 1.344347 8.905786 23 C 8.399402 7.887541 6.730228 2.312847 7.760169 24 C 8.811878 7.939703 6.931457 1.342512 6.856720 25 C 10.227451 9.238475 8.287420 2.435815 5.391639 26 C 11.207343 10.386158 9.349879 3.715795 4.833415 27 C 12.527190 11.608422 10.619087 4.857975 3.511821 28 C 12.953707 11.812273 10.944558 5.063445 2.593494 29 C 12.122200 10.821712 10.057538 4.218331 3.513762 30 C 10.755922 9.504240 8.711029 2.834769 4.834042 31 C 14.352414 13.158089 12.321476 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884458 16.347630 33 H 2.154212 3.243322 2.132872 6.568003 13.967431 34 H 3.953983 4.050026 3.541994 5.920822 13.362430 35 H 6.123558 5.172194 5.774188 8.118824 14.960979 36 H 6.243736 4.727468 4.190992 2.554249 9.745632 37 H 9.115266 8.780307 7.566845 3.348357 7.685749 38 H 11.036312 10.428365 9.301743 4.070045 5.634891 39 H 13.314403 12.502064 11.462307 5.820975 3.492711 40 H 12.634185 11.183545 10.528285 4.858849 3.494973 41 H 10.178401 8.779047 8.096174 2.473283 5.653756 42 H 4.225331 2.511235 2.056293 4.687828 11.859451 43 H 4.009578 3.253652 2.080930 4.493865 11.714445 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265178 3.233840 1.550975 0.000000 15 C 3.971909 3.618003 2.530023 1.560412 0.000000 16 C 4.002912 3.692382 3.520587 2.558385 1.396160 17 C 4.348979 4.612615 4.642015 3.829899 2.399312 18 C 4.700091 5.373252 5.025076 4.363541 2.805747 19 C 4.639207 5.291557 4.370084 3.851269 2.418972 20 C 4.273141 4.486781 3.130160 2.580627 1.394435 21 C 5.617478 4.625595 2.490049 1.477069 2.480373 22 C 6.768128 5.484452 3.507601 2.567627 3.708453 23 C 8.742633 7.112227 5.515243 4.729006 5.961035 24 C 8.944849 7.552446 5.585346 4.790191 5.882483 25 C 10.300097 8.971051 6.901208 6.157003 7.165163 26 C 11.393321 9.919152 7.995022 7.283918 8.372470 27 C 12.659578 11.243549 9.235607 8.547244 9.577917 28 C 12.942242 11.705834 9.524316 8.844226 9.743473 29 C 11.996465 10.920456 8.631652 7.947138 8.732527 30 C 10.656356 9.554073 7.293531 6.574064 7.396592 31 C 14.310392 13.108479 10.893415 10.235440 11.097554 32 H 1.081430 3.131088 4.455477 5.214982 4.711916 33 H 3.148624 1.080192 2.848451 3.354002 4.040895 34 H 4.214576 3.477197 3.752404 2.774725 2.171229 35 H 5.412600 6.286583 6.087415 5.451040 3.892282 36 H 5.901952 5.250358 2.936656 2.194569 2.702203 37 H 9.566645 7.823364 6.415627 5.675977 6.927691 38 H 11.350022 9.733115 8.013097 7.316824 8.494197 39 H 13.517261 12.015770 10.101570 9.429881 10.507094 40 H 12.401033 11.477117 9.107742 8.450218 9.110034 41 H 9.968635 9.032388 6.689930 5.972366 6.661142 42 H 3.761708 3.344231 1.088305 2.184314 2.840415 43 H 4.131966 2.785622 1.092739 2.157085 3.467309 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396137 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094947 4.360541 3.052888 22 C 4.639560 5.856452 6.295897 5.646375 4.386218 23 C 6.642555 7.909163 8.526679 8.008347 6.782553 24 C 6.752969 7.920950 8.319705 7.637001 6.439658 25 C 8.075367 9.173398 9.463937 8.711344 7.570262 26 C 9.202266 10.344279 10.727628 10.034662 8.878583 27 C 10.442624 11.534217 11.834939 11.092052 9.978610 28 C 10.692501 11.688206 11.826823 10.992847 9.953048 29 C 9.744913 10.670675 10.697420 9.802548 8.809026 30 C 8.407272 9.377732 9.465504 8.596534 7.548427 31 C 12.056647 13.013617 13.096539 12.237726 11.240502 32 H 4.641044 4.687578 4.859483 4.892449 4.801103 33 H 4.056577 5.136614 6.054547 6.015302 5.108429 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991821 4.933068 4.949423 3.989620 2.741289 37 H 7.513023 8.792450 9.487105 9.030883 7.814445 38 H 9.228450 10.433301 10.947830 10.342822 9.152111 39 H 11.324743 12.444129 12.804515 12.099007 10.971891 40 H 10.164272 10.995468 10.888593 9.933170 9.026115 41 H 7.732598 8.627838 8.604491 7.673997 6.671377 42 H 4.038995 4.978478 5.062105 4.155059 2.933913 43 H 4.375095 5.592712 6.074789 5.440206 4.165005 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431131 0.000000 24 C 3.529971 2.225858 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386669 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485759 5.554658 4.963176 3.754538 2.422808 30 C 5.119592 4.171861 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533629 7.740334 9.778903 9.931579 11.266307 33 H 4.651156 5.261435 6.571035 7.189283 8.628376 34 H 3.915700 4.709734 6.421330 6.752925 8.134818 35 H 6.147784 7.326567 9.532280 9.297904 10.398369 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193828 4.832914 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973361 6.200637 5.911686 4.624599 3.407432 41 H 4.495460 3.787057 4.072224 2.670344 2.149415 42 H 2.683397 3.808661 5.952658 5.779444 6.967441 43 H 2.784002 3.413204 5.047723 5.265532 6.579054 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393524 13.642548 13.874008 12.882165 11.556427 33 H 9.461110 10.813776 11.393144 10.718687 9.353638 34 H 9.148375 10.440640 10.827425 9.991981 8.636356 35 H 11.667329 12.741233 12.684591 11.531446 10.340523 36 H 6.254553 7.330966 7.328893 6.238521 4.937466 37 H 2.860454 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145767 1.084399 42 H 8.143761 9.297731 9.438467 8.448355 7.164836 43 H 7.551489 8.809421 9.207817 8.434157 7.113210 31 32 33 34 35 31 C 0.000000 32 H 15.227865 0.000000 33 H 12.806258 4.164263 0.000000 34 H 12.216866 4.936851 3.590281 0.000000 35 H 13.921301 5.387868 6.996642 4.274032 0.000000 36 H 8.643766 6.717503 5.447354 4.528343 5.949415 37 H 6.571830 10.620555 7.174517 7.186269 10.484783 38 H 4.577278 12.382462 9.169823 9.049468 11.912257 39 H 2.671372 14.520690 11.519319 11.255595 13.716820 40 H 2.673219 13.234630 11.362154 10.510172 11.667930 41 H 4.593361 10.820463 8.943919 8.074967 9.457745 42 H 10.758407 4.606085 3.834445 4.500253 6.086701 43 H 10.579558 5.162437 2.767634 4.407194 7.144601 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178447 0.000000 39 H 8.330324 4.630000 2.454380 0.000000 40 H 6.568640 6.318424 4.961658 4.306689 0.000000 41 H 4.132961 4.798903 4.301615 4.960484 2.479859 42 H 2.717705 6.913250 8.291866 10.215125 8.813196 43 H 3.392462 5.855905 7.477877 9.611125 8.996572 41 42 43 41 H 0.000000 42 H 6.461435 0.000000 43 H 6.642932 1.781752 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): 0.3449983 0.0570266 0.0542945 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 2809.4439470169 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2355 1491. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3394 2694. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001651 0.000000134 0.000000355 2 9 0.000002016 0.000000214 -0.000000758 3 9 0.000002237 -0.000000814 -0.000000265 4 8 -0.000000313 -0.000000628 0.000000438 5 1 -0.000000423 -0.000000016 0.000000149 6 7 0.000001063 -0.000002630 0.000001220 7 7 0.000002028 -0.000002307 0.000000897 8 7 0.000001021 -0.000002095 0.000000848 9 7 -0.000000595 0.000000617 -0.000000191 10 7 -0.000002466 0.000002861 -0.000001041 11 6 0.000001873 -0.000002603 0.000001105 12 6 0.000000562 -0.000002179 0.000001288 13 6 0.000000643 -0.000001641 0.000000838 14 6 0.000000454 -0.000000454 0.000000157 15 6 0.000001356 -0.000000489 -0.000000222 16 6 0.000001325 -0.000000143 -0.000000212 17 6 0.000002080 0.000000067 -0.000000538 18 6 0.000002940 -0.000000029 -0.000000862 19 6 0.000002947 -0.000000394 -0.000000775 20 6 0.000002270 -0.000000417 -0.000000305 21 6 0.000000319 -0.000000190 0.000000004 22 6 -0.000000523 0.000000161 0.000000094 23 6 -0.000002146 0.000000603 0.000000247 24 6 -0.000001480 0.000000842 -0.000000033 25 6 -0.000001715 0.000001293 -0.000000296 26 6 -0.000002637 0.000001498 -0.000000089 27 6 -0.000002833 0.000001925 -0.000000343 28 6 -0.000002102 0.000002105 -0.000000673 29 6 -0.000001178 0.000001839 -0.000000767 30 6 -0.000000984 0.000001451 -0.000000609 31 6 -0.000002291 0.000002525 -0.000000852 32 1 0.000002575 -0.000002910 0.000001017 33 1 -0.000000218 -0.000002066 0.000001325 34 1 0.000000635 -0.000000128 -0.000000107 35 1 0.000003537 0.000000166 -0.000001141 36 1 0.000000884 -0.000000157 -0.000000171 37 1 -0.000002894 0.000000800 0.000000390 38 1 -0.000003206 0.000001376 0.000000097 39 1 -0.000003545 0.000002111 -0.000000246 40 1 -0.000000609 0.000001985 -0.000001051 41 1 -0.000000268 0.000001253 -0.000000692 42 1 0.000001224 -0.000001750 0.000000696 43 1 0.000000088 -0.000001786 0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000023 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 22 Trust test= 0.00D+00 RLast= 1.26D-05 DXMaxT set to 1.93D-01 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00253 0.00586 0.00733 0.00955 0.01145 Eigenvalues --- 0.01240 0.01523 0.01585 0.01648 0.01791 Eigenvalues --- 0.01804 0.01827 0.01970 0.02041 0.02047 Eigenvalues --- 0.02058 0.02120 0.02127 0.02141 0.02170 Eigenvalues --- 0.02172 0.02189 0.02206 0.02211 0.02216 Eigenvalues --- 0.02243 0.02275 0.02304 0.02402 0.02430 Eigenvalues --- 0.02458 0.02469 0.03585 0.04630 0.05258 Eigenvalues --- 0.05448 0.05612 0.06601 0.07041 0.07479 Eigenvalues --- 0.08478 0.08568 0.09227 0.12636 0.13360 Eigenvalues --- 0.15150 0.15491 0.15854 0.15982 0.16000 Eigenvalues --- 0.16004 0.16005 0.16030 0.16036 0.16138 Eigenvalues --- 0.16377 0.17473 0.20357 0.21723 0.22137 Eigenvalues --- 0.22932 0.23104 0.23376 0.23650 0.23953 Eigenvalues --- 0.24034 0.24168 0.24607 0.24956 0.24996 Eigenvalues --- 0.25025 0.25099 0.25796 0.26079 0.26165 Eigenvalues --- 0.26622 0.30544 0.32208 0.33987 0.34121 Eigenvalues --- 0.34255 0.34661 0.34856 0.35032 0.35098 Eigenvalues --- 0.35144 0.35185 0.35278 0.35466 0.35651 Eigenvalues --- 0.35874 0.36273 0.36945 0.37701 0.39629 Eigenvalues --- 0.40409 0.41408 0.41561 0.41763 0.42302 Eigenvalues --- 0.43331 0.43650 0.44498 0.45058 0.45360 Eigenvalues --- 0.45685 0.46445 0.46667 0.46781 0.48752 Eigenvalues --- 0.48845 0.50881 0.51120 0.51586 0.52184 Eigenvalues --- 0.53096 0.54158 0.54621 0.55140 0.56094 Eigenvalues --- 0.59041 0.65727 1.22477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.17056672D-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= 2.53446816D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000161 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 3.37575 0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19117 0.00000 0.00000 0.00000 0.00000 3.19117 R3 2.55311 0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 -0.00000 0.00000 -0.00000 -0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 0.00000 0.00000 0.00000 0.00000 2.67633 R7 2.57143 0.00000 0.00000 0.00000 0.00000 2.57143 R8 2.49930 0.00000 0.00000 0.00000 0.00000 2.49930 R9 2.57351 -0.00000 0.00000 -0.00000 -0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 -0.00000 0.00000 -0.00000 -0.00000 2.55138 R12 2.72718 0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R17 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93092 0.00000 0.00000 0.00000 0.00000 2.93092 R19 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 R20 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R21 2.94875 -0.00000 0.00000 -0.00000 -0.00000 2.94875 R22 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R23 2.63836 -0.00000 0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R25 2.62335 -0.00000 0.00000 -0.00000 -0.00000 2.62335 R26 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 -0.00000 0.00000 -0.00000 -0.00000 2.60898 R29 2.05834 -0.00000 0.00000 -0.00000 -0.00000 2.05834 R30 2.58799 -0.00000 0.00000 -0.00000 -0.00000 2.58799 R31 2.60767 0.00000 0.00000 0.00000 0.00000 2.60767 R32 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.76891 0.00000 0.00000 0.00000 0.00000 2.76891 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R38 2.61658 -0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65341 -0.00000 0.00000 -0.00000 -0.00000 2.65341 R43 2.69212 0.00000 0.00000 -0.00000 -0.00000 2.69212 R44 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R45 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54885 0.00000 0.00000 -0.00000 -0.00000 1.54885 A2 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A3 1.78271 -0.00000 0.00000 -0.00000 -0.00000 1.78271 A4 1.77509 -0.00000 0.00000 -0.00000 -0.00000 1.77509 A5 1.91583 0.00000 0.00000 0.00000 0.00000 1.91583 A6 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 -0.00000 0.00000 -0.00000 -0.00000 1.95257 A9 2.02152 0.00000 0.00000 0.00000 0.00000 2.02152 A10 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A11 2.11456 -0.00000 0.00000 -0.00000 -0.00000 2.11456 A12 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 -0.00000 0.00000 -0.00000 -0.00000 2.21879 A14 2.13489 0.00000 0.00000 0.00000 0.00000 2.13489 A15 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A16 1.88179 -0.00000 0.00000 -0.00000 -0.00000 1.88179 A17 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A18 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A19 1.88681 0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 -0.00000 0.00000 -0.00000 -0.00000 1.94330 A23 1.95909 -0.00000 0.00000 -0.00000 -0.00000 1.95909 A24 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A25 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A26 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A27 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A28 2.12233 -0.00000 0.00000 -0.00000 -0.00000 2.12233 A29 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 A30 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A31 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A32 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A33 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A34 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A35 2.12920 0.00000 0.00000 0.00000 0.00000 2.12920 A36 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 A37 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A38 2.14910 0.00000 0.00000 0.00000 0.00000 2.14910 A39 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A40 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 A41 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A42 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A43 2.23311 0.00000 0.00000 0.00000 0.00000 2.23311 A44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A45 2.00709 -0.00000 0.00000 -0.00000 -0.00000 2.00709 A46 1.96760 0.00000 0.00000 0.00000 0.00000 1.96760 A47 2.18608 0.00000 0.00000 0.00000 0.00000 2.18608 A48 2.12804 -0.00000 0.00000 -0.00000 -0.00000 2.12804 A49 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A50 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A51 2.23214 0.00000 0.00000 0.00000 0.00000 2.23214 A52 2.00276 0.00000 0.00000 0.00000 0.00000 2.00276 A53 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A54 2.18108 0.00000 0.00000 0.00000 0.00000 2.18108 A55 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A56 2.08570 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A57 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A58 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A59 2.10386 -0.00000 0.00000 -0.00000 -0.00000 2.10386 A60 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A61 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A62 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A63 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A64 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A65 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A67 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A71 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A74 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 -0.01466 -0.00000 0.00000 -0.00000 -0.00000 -0.01466 D2 3.06943 -0.00000 0.00000 -0.00000 -0.00000 3.06943 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D5 -2.98256 -0.00000 0.00000 -0.00000 -0.00000 -2.98256 D6 -0.93803 -0.00000 0.00000 -0.00000 -0.00000 -0.93803 D7 1.21066 -0.00000 0.00000 -0.00000 -0.00000 1.21066 D8 0.00315 0.00000 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0.00000 0.00000 -3.11991 D64 0.05920 0.00000 0.00000 0.00000 0.00000 0.05920 D65 0.05977 -0.00000 0.00000 -0.00000 -0.00000 0.05977 D66 -3.04431 -0.00000 0.00000 -0.00000 -0.00000 -3.04431 D67 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D68 3.07297 0.00000 0.00000 0.00000 0.00000 3.07297 D69 3.05417 0.00000 0.00000 0.00000 0.00000 3.05417 D70 -0.02421 0.00000 0.00000 0.00000 0.00000 -0.02421 D71 0.03387 -0.00000 0.00000 -0.00000 -0.00000 0.03387 D72 3.11296 -0.00000 0.00000 -0.00000 -0.00000 3.11296 D73 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D74 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D75 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D76 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D77 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12652 D78 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D79 -3.08458 -0.00000 0.00000 -0.00000 -0.00000 -3.08459 D80 0.05399 -0.00000 0.00000 -0.00000 -0.00000 0.05399 D81 0.06361 0.00000 0.00000 -0.00000 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D100 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.173064D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174857 5.357613 7.774963 2 9 0 0.039604 7.368135 1.069595 3 9 0 2.828315 10.167435 4.825082 4 8 0 2.568639 5.935590 5.052016 5 1 0 1.619178 5.751970 5.047410 6 7 0 4.947066 6.167918 1.653119 7 7 0 4.799586 8.214660 2.636582 8 7 0 4.641191 7.222417 3.555812 9 7 0 1.772410 7.738697 8.786446 10 7 0 0.084538 9.096539 16.080127 11 6 0 4.982949 7.521862 1.522107 12 6 0 4.720430 6.019616 2.947661 13 6 0 4.278866 7.531954 4.918026 14 6 0 2.759088 7.335059 5.156841 15 6 0 1.972236 8.099950 4.047475 16 6 0 1.290812 7.382803 3.062272 17 6 0 0.697459 8.074380 2.014992 18 6 0 0.725161 9.468180 1.939167 19 6 0 1.427209 10.161287 2.904995 20 6 0 2.045515 9.486980 3.924088 21 6 0 2.369545 7.854639 6.483501 22 6 0 2.085678 7.135572 7.626544 23 6 0 1.805845 5.513283 9.415474 24 6 0 1.625906 6.854770 9.786220 25 6 0 1.295624 7.315511 11.137357 26 6 0 1.203362 6.420592 12.213677 27 6 0 0.891791 6.872698 13.484794 28 6 0 0.666039 8.240710 13.701972 29 6 0 0.757014 9.144982 12.631657 30 6 0 1.069205 8.681610 11.365657 31 6 0 0.346535 8.710747 15.008303 32 1 0 5.158813 8.018008 0.577436 33 1 0 4.610650 5.090837 3.488153 34 1 0 1.256596 6.300147 3.066250 35 1 0 0.164392 9.958030 1.144184 36 1 0 2.316758 8.932612 6.594999 37 1 0 1.725466 4.634652 10.041116 38 1 0 1.380374 5.360355 12.065936 39 1 0 0.823312 6.175947 14.312817 40 1 0 0.582281 10.201758 12.802083 41 1 0 1.142083 9.372496 10.533020 42 1 0 4.564312 8.564044 5.112238 43 1 0 4.818311 6.868950 5.598838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318706 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811328 4.930302 4.245874 0.000000 5 H 2.811377 4.574938 4.583423 0.967064 0.000000 6 N 6.768951 5.085687 5.526897 4.154923 4.771693 7 N 6.438546 5.082271 3.533946 4.000701 4.689555 8 N 5.230825 5.232314 3.683843 2.861821 3.676906 9 N 2.618134 7.917684 4.765093 4.222694 4.236856 10 N 9.344772 15.109781 11.634053 11.738041 11.630224 11 C 7.188016 4.966393 4.748805 4.561295 5.184133 12 C 5.497366 5.220706 4.930437 3.010909 3.754776 13 C 4.161334 5.727880 3.009734 2.343333 3.202970 14 C 3.332594 4.909406 2.852580 1.416253 1.953852 15 C 4.632022 3.624692 2.368974 2.459523 2.576340 16 C 5.205035 2.352976 3.636700 2.772426 2.590022 17 C 6.537644 1.351048 4.100979 4.159237 3.929213 18 C 7.283880 2.374096 3.638780 5.056425 4.926526 19 C 6.881195 3.618817 2.376945 4.875354 4.906003 20 C 5.647800 4.081827 1.373894 3.762746 3.923508 21 C 2.817964 5.914024 2.882681 2.402403 2.654547 22 C 1.786371 6.872705 4.194269 2.881216 2.963766 23 C 1.688692 8.730050 6.616515 4.449715 4.378561 24 C 2.566707 8.874652 6.085428 4.913891 4.865443 25 C 3.988999 10.145944 7.094183 6.368369 6.295776 26 C 4.666467 11.244676 8.442194 7.306750 7.209392 27 C 6.045157 12.454270 9.465518 8.648800 8.542516 28 C 6.761525 12.677964 9.337392 9.151788 9.055592 29 C 6.319962 11.719775 8.141149 8.428116 8.353242 30 C 5.016424 10.430445 6.934066 7.046347 6.986094 31 C 8.179699 14.006583 10.582021 10.571986 10.468685 32 H 8.233230 5.183711 5.300354 5.573807 6.135520 33 H 4.937711 5.650661 5.544001 2.707228 3.437627 34 H 4.889126 2.570661 4.529868 2.407826 2.087333 35 H 8.317033 2.593972 4.548554 6.101768 5.919672 36 H 3.767369 6.177629 2.217901 3.380294 3.605292 37 H 2.420759 9.529021 7.683422 5.224414 5.118281 38 H 4.363905 11.258257 8.811046 7.137083 7.033498 39 H 6.726060 13.319851 10.486616 9.426896 9.309184 40 H 7.160585 12.082019 8.287242 9.066937 9.000595 41 H 4.979236 9.735981 6.004653 6.624861 6.589972 42 H 4.804248 6.184347 2.380547 3.300774 4.072563 43 H 3.742661 6.602975 3.929222 2.496238 3.433099 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964304 6.871038 5.987987 0.000000 10 N 15.503534 14.273693 13.458600 7.608576 0.000000 11 C 1.360742 1.325007 2.083848 7.945137 15.440531 12 C 1.322571 2.218389 1.350131 6.762948 14.262560 13 C 3.600931 2.437668 1.443164 4.614080 12.026338 14 C 4.292497 3.359916 2.473518 3.782921 11.383067 15 C 4.279638 3.161911 2.852212 4.756919 12.220528 16 C 4.102420 3.631072 3.390330 5.755412 13.185467 17 C 4.671692 4.151324 4.318910 6.864459 14.115542 18 C 5.366380 4.319564 4.795027 7.139543 14.160342 19 C 5.468417 3.903118 4.403430 6.370209 13.286104 20 C 4.959080 3.295660 3.464305 5.174322 12.319382 21 C 5.728981 4.564373 3.759181 2.381926 9.942777 22 C 6.693706 5.781820 4.807187 1.344347 8.905786 23 C 8.399403 7.887541 6.730228 2.312847 7.760169 24 C 8.811878 7.939702 6.931457 1.342513 6.856720 25 C 10.227451 9.238474 8.287419 2.435815 5.391639 26 C 11.207343 10.386157 9.349878 3.715795 4.833415 27 C 12.527190 11.608421 10.619086 4.857975 3.511821 28 C 12.953707 11.812272 10.944557 5.063445 2.593494 29 C 12.122200 10.821710 10.057537 4.218330 3.513762 30 C 10.755922 9.504238 8.711028 2.834769 4.834042 31 C 14.352414 13.158087 12.321475 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884457 16.347627 33 H 2.154212 3.243322 2.132872 6.568004 13.967432 34 H 3.953985 4.050031 3.541996 5.920822 13.362430 35 H 6.123556 5.172196 5.774188 8.118825 14.960981 36 H 6.243735 4.727469 4.190992 2.554249 9.745632 37 H 9.115267 8.780307 7.566845 3.348358 7.685749 38 H 11.036313 10.428365 9.301743 4.070045 5.634891 39 H 13.314404 12.502062 11.462306 5.820975 3.492711 40 H 12.634184 11.183543 10.528283 4.858849 3.494973 41 H 10.178401 8.779045 8.096173 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687826 11.859449 43 H 4.009579 3.253651 2.080930 4.493865 11.714443 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265178 3.233841 1.550975 0.000000 15 C 3.971909 3.618003 2.530024 1.560412 0.000000 16 C 4.002914 3.692383 3.520587 2.558385 1.396160 17 C 4.348980 4.612615 4.642016 3.829899 2.399312 18 C 4.700090 5.373251 5.025077 4.363541 2.805747 19 C 4.639205 5.291555 4.370084 3.851269 2.418972 20 C 4.273140 4.486780 3.130160 2.580626 1.394435 21 C 5.617478 4.625595 2.490049 1.477069 2.480373 22 C 6.768128 5.484453 3.507600 2.567627 3.708453 23 C 8.742633 7.112228 5.515242 4.729006 5.961035 24 C 8.944849 7.552447 5.585346 4.790191 5.882483 25 C 10.300096 8.971051 6.901207 6.157003 7.165164 26 C 11.393320 9.919153 7.995021 7.283919 8.372470 27 C 12.659577 11.243549 9.235605 8.547244 9.577918 28 C 12.942240 11.705834 9.524314 8.844226 9.743474 29 C 11.996464 10.920455 8.631651 7.947137 8.732527 30 C 10.656355 9.554073 7.293530 6.574063 7.396593 31 C 14.310390 13.108479 10.893413 10.235440 11.097555 32 H 1.081430 3.131088 4.455477 5.214982 4.711916 33 H 3.148624 1.080192 2.848451 3.354002 4.040894 34 H 4.214579 3.477198 3.752405 2.774725 2.171229 35 H 5.412599 6.286582 6.087415 5.451040 3.892282 36 H 5.901951 5.250358 2.936656 2.194569 2.702203 37 H 9.566645 7.823365 6.415626 5.675977 6.927692 38 H 11.350022 9.733116 8.013096 7.316824 8.494198 39 H 13.517260 12.015770 10.101569 9.429881 10.507095 40 H 12.401031 11.477117 9.107741 8.450218 9.110034 41 H 9.968633 9.032388 6.689929 5.972366 6.661142 42 H 3.761708 3.344231 1.088305 2.184314 2.840415 43 H 4.131966 2.785622 1.092739 2.157086 3.467309 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786272 2.383237 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618162 4.776162 5.094947 4.360541 3.052888 22 C 4.639560 5.856452 6.295897 5.646375 4.386219 23 C 6.642556 7.909164 8.526680 8.008348 6.782554 24 C 6.752969 7.920950 8.319706 7.637001 6.439658 25 C 8.075367 9.173398 9.463938 8.711345 7.570262 26 C 9.202267 10.344280 10.727629 10.034663 8.878584 27 C 10.442624 11.534218 11.834941 11.092053 9.978610 28 C 10.692501 11.688207 11.826825 10.992848 9.953049 29 C 9.744914 10.670675 10.697421 9.802549 8.809027 30 C 8.407272 9.377733 9.465505 8.596535 7.548428 31 C 12.056647 13.013617 13.096541 12.237727 11.240502 32 H 4.641047 4.687581 4.859483 4.892447 4.801102 33 H 4.056576 5.136613 6.054545 6.015300 5.108428 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389451 36 H 3.991821 4.933068 4.949423 3.989620 2.741289 37 H 7.513024 8.792451 9.487107 9.030884 7.814445 38 H 9.228450 10.433302 10.947831 10.342823 9.152112 39 H 11.324744 12.444130 12.804517 12.099009 10.971892 40 H 10.164273 10.995469 10.888595 9.933171 9.026115 41 H 7.732598 8.627838 8.604492 7.673998 6.671377 42 H 4.038996 4.978479 5.062106 4.155059 2.933914 43 H 4.375096 5.592713 6.074790 5.440206 4.165005 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431131 0.000000 24 C 3.529971 2.225858 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386670 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119592 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533628 7.740334 9.778903 9.931579 11.266306 33 H 4.651157 5.261436 6.571037 7.189284 8.628377 34 H 3.915700 4.709734 6.421330 6.752925 8.134818 35 H 6.147784 7.326568 9.532281 9.297905 10.398370 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193828 4.832914 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973361 6.200637 5.911686 4.624599 3.407432 41 H 4.495459 3.787057 4.072224 2.670344 2.149415 42 H 2.683397 3.808660 5.952656 5.779442 6.967439 43 H 2.784002 3.413204 5.047722 5.265531 6.579052 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393523 13.642547 13.874007 12.882163 11.556426 33 H 9.461111 10.813777 11.393145 10.718687 9.353639 34 H 9.148375 10.440640 10.827425 9.991980 8.636356 35 H 11.667331 12.741234 12.684593 11.531447 10.340525 36 H 6.254553 7.330966 7.328893 6.238520 4.937466 37 H 2.860454 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145768 1.084399 42 H 8.143758 9.297729 9.438465 8.448352 7.164834 43 H 7.551488 8.809420 9.207816 8.434156 7.113208 31 32 33 34 35 31 C 0.000000 32 H 15.227863 0.000000 33 H 12.806259 4.164263 0.000000 34 H 12.216866 4.936855 3.590280 0.000000 35 H 13.921303 5.387868 6.996640 4.274032 0.000000 36 H 8.643765 6.717502 5.447355 4.528342 5.949415 37 H 6.571830 10.620555 7.174518 7.186270 10.484785 38 H 4.577278 12.382461 9.169825 9.049469 11.912258 39 H 2.671372 14.520690 11.519320 11.255595 13.716822 40 H 2.673219 13.234628 11.362155 10.510172 11.667932 41 H 4.593361 10.820462 8.943920 8.074967 9.457746 42 H 10.758404 4.606085 3.834445 4.500254 6.086702 43 H 10.579557 5.162437 2.767635 4.407194 7.144601 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178447 0.000000 39 H 8.330323 4.630000 2.454380 0.000000 40 H 6.568640 6.318424 4.961658 4.306689 0.000000 41 H 4.132961 4.798903 4.301615 4.960484 2.479859 42 H 2.717705 6.913248 8.291864 10.215123 8.813194 43 H 3.392463 5.855904 7.477876 9.611123 8.996571 41 42 43 41 H 0.000000 42 H 6.461433 0.000000 43 H 6.642931 1.781751 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): 0.3449983 0.0570266 0.0542945 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 2809.4439110043 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1974. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 3310 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1697 219. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001618 0.000000156 0.000000467 2 9 0.000001978 0.000000192 -0.000000751 3 9 0.000002292 -0.000000755 -0.000000209 4 8 -0.000000277 -0.000000630 0.000000415 5 1 -0.000000421 -0.000000002 0.000000129 6 7 0.000001055 -0.000002551 0.000001241 7 7 0.000001784 -0.000002333 0.000000817 8 7 0.000001105 -0.000002080 0.000001009 9 7 -0.000000596 0.000000524 -0.000000117 10 7 -0.000002463 0.000002863 -0.000001034 11 6 0.000002060 -0.000002647 0.000001030 12 6 0.000000435 -0.000002203 0.000001228 13 6 0.000000681 -0.000001630 0.000000851 14 6 0.000000479 -0.000000604 0.000000196 15 6 0.000001396 -0.000000496 -0.000000093 16 6 0.000001286 -0.000000190 -0.000000311 17 6 0.000002106 0.000000031 -0.000000628 18 6 0.000002885 -0.000000147 -0.000000899 19 6 0.000002990 -0.000000067 -0.000000743 20 6 0.000002264 -0.000000491 -0.000000342 21 6 0.000000317 -0.000000200 0.000000079 22 6 -0.000000527 0.000000154 0.000000050 23 6 -0.000002170 0.000000667 0.000000180 24 6 -0.000001474 0.000000858 -0.000000079 25 6 -0.000001700 0.000001263 -0.000000297 26 6 -0.000002634 0.000001521 -0.000000146 27 6 -0.000002828 0.000001917 -0.000000352 28 6 -0.000002100 0.000002091 -0.000000675 29 6 -0.000001171 0.000001852 -0.000000790 30 6 -0.000000980 0.000001424 -0.000000603 31 6 -0.000002302 0.000002527 -0.000000847 32 1 0.000002571 -0.000002905 0.000001019 33 1 -0.000000227 -0.000002065 0.000001343 34 1 0.000000640 -0.000000153 -0.000000108 35 1 0.000003517 0.000000172 -0.000001160 36 1 0.000000896 -0.000000139 -0.000000178 37 1 -0.000002893 0.000000849 0.000000347 38 1 -0.000003209 0.000001390 0.000000110 39 1 -0.000003546 0.000002110 -0.000000235 40 1 -0.000000612 0.000001991 -0.000001044 41 1 -0.000000273 0.000001251 -0.000000684 42 1 0.000001229 -0.000001721 0.000000700 43 1 0.000000054 -0.000001797 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000023 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 23 Trust test= 0.00D+00 RLast= 6.80D-06 DXMaxT set to 1.93D-01 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00254 0.00581 0.00727 0.00953 0.01144 Eigenvalues --- 0.01238 0.01522 0.01584 0.01656 0.01791 Eigenvalues --- 0.01804 0.01827 0.01970 0.02041 0.02046 Eigenvalues --- 0.02056 0.02120 0.02127 0.02140 0.02170 Eigenvalues --- 0.02172 0.02188 0.02206 0.02210 0.02218 Eigenvalues --- 0.02244 0.02276 0.02301 0.02400 0.02431 Eigenvalues --- 0.02458 0.02468 0.03587 0.04624 0.05268 Eigenvalues --- 0.05440 0.05608 0.06600 0.07049 0.07489 Eigenvalues --- 0.08478 0.08568 0.09219 0.12645 0.13327 Eigenvalues --- 0.15152 0.15467 0.15855 0.15982 0.16000 Eigenvalues --- 0.16004 0.16005 0.16031 0.16037 0.16139 Eigenvalues --- 0.16389 0.17470 0.20352 0.21677 0.22133 Eigenvalues --- 0.22927 0.23099 0.23396 0.23649 0.23948 Eigenvalues --- 0.24037 0.24178 0.24613 0.24957 0.24989 Eigenvalues --- 0.25031 0.25100 0.25818 0.26081 0.26176 Eigenvalues --- 0.26639 0.30623 0.32191 0.33987 0.34096 Eigenvalues --- 0.34256 0.34658 0.34856 0.35032 0.35100 Eigenvalues --- 0.35144 0.35185 0.35279 0.35470 0.35652 Eigenvalues --- 0.35862 0.36294 0.36908 0.37697 0.39638 Eigenvalues --- 0.40387 0.41406 0.41561 0.41760 0.42305 Eigenvalues --- 0.43332 0.43693 0.44451 0.45064 0.45363 Eigenvalues --- 0.45702 0.46449 0.46668 0.46774 0.48796 Eigenvalues --- 0.48868 0.50890 0.51138 0.51576 0.52191 Eigenvalues --- 0.53093 0.54124 0.54625 0.55112 0.56091 Eigenvalues --- 0.59034 0.65726 1.22472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.92182564D-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= 2.53533386D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000169 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 3.37575 -0.00000 0.00000 -0.00000 -0.00000 3.37575 R2 3.19117 -0.00000 0.00000 -0.00000 -0.00000 3.19116 R3 2.55311 0.00000 0.00000 0.00000 0.00000 2.55311 R4 2.59628 0.00000 0.00000 0.00000 0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 0.00000 0.00000 0.00000 0.00000 2.67633 R7 2.57143 -0.00000 0.00000 -0.00000 -0.00000 2.57143 R8 2.49930 0.00000 0.00000 0.00000 0.00000 2.49930 R9 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 0.00000 0.00000 0.00000 0.00000 2.50390 R11 2.55138 -0.00000 0.00000 -0.00000 -0.00000 2.55138 R12 2.72718 0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 -0.00000 0.00000 0.00000 0.00000 2.54045 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R17 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R18 2.93092 -0.00000 0.00000 -0.00000 -0.00000 2.93092 R19 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 -0.00000 0.00000 -0.00000 -0.00000 2.94875 R22 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R23 2.63836 0.00000 0.00000 0.00000 0.00000 2.63836 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62335 0.00000 0.00000 0.00000 0.00000 2.62335 R26 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R27 2.63832 0.00000 0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 0.00000 0.00000 0.00000 0.00000 2.60898 R29 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R30 2.58799 0.00000 0.00000 0.00000 0.00000 2.58799 R31 2.60767 -0.00000 0.00000 -0.00000 -0.00000 2.60767 R32 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.76891 -0.00000 0.00000 -0.00000 -0.00000 2.76891 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R38 2.61658 -0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.65208 0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65341 -0.00000 0.00000 0.00000 0.00000 2.65341 R43 2.69212 0.00000 0.00000 0.00000 0.00000 2.69212 R44 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R45 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R46 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.54885 -0.00000 0.00000 -0.00000 -0.00000 1.54885 A2 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A3 1.78271 0.00000 0.00000 0.00000 0.00000 1.78271 A4 1.77509 0.00000 0.00000 0.00000 0.00000 1.77509 A5 1.91583 -0.00000 0.00000 -0.00000 -0.00000 1.91583 A6 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A7 2.25362 -0.00000 0.00000 -0.00000 -0.00000 2.25362 A8 1.95257 -0.00000 0.00000 -0.00000 -0.00000 1.95257 A9 2.02152 -0.00000 0.00000 -0.00000 -0.00000 2.02152 A10 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A11 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A12 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A13 2.21879 -0.00000 0.00000 -0.00000 -0.00000 2.21879 A14 2.13489 -0.00000 0.00000 -0.00000 -0.00000 2.13489 A15 1.94349 -0.00000 0.00000 -0.00000 -0.00000 1.94349 A16 1.88179 0.00000 0.00000 0.00000 0.00000 1.88179 A17 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A18 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A19 1.88681 0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A21 1.81916 0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 -0.00000 0.00000 0.00000 0.00000 1.94330 A23 1.95909 0.00000 0.00000 0.00000 0.00000 1.95909 A24 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A25 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A26 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A27 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A28 2.12233 -0.00000 0.00000 0.00000 0.00000 2.12233 A29 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 A30 2.07724 0.00000 0.00000 -0.00000 -0.00000 2.07724 A31 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A32 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A33 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A34 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A35 2.12920 0.00000 0.00000 0.00000 0.00000 2.12920 A36 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 A37 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A38 2.14910 -0.00000 0.00000 -0.00000 -0.00000 2.14910 A39 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A40 2.05393 -0.00000 0.00000 -0.00000 -0.00000 2.05393 A41 2.09599 -0.00000 0.00000 -0.00000 -0.00000 2.09599 A42 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A43 2.23311 -0.00000 0.00000 -0.00000 -0.00000 2.23311 A44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A45 2.00709 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2.09211 A64 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A65 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A67 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A69 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A70 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A71 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 A74 3.14177 -0.00000 0.00000 0.00000 0.00000 3.14177 D1 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01465 D2 3.06943 0.00000 0.00000 0.00000 0.00000 3.06943 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D5 -2.98256 0.00000 0.00000 0.00000 0.00000 -2.98256 D6 -0.93803 -0.00000 0.00000 -0.00000 -0.00000 -0.93803 D7 1.21066 0.00000 0.00000 0.00000 0.00000 1.21066 D8 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D9 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D10 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D11 3.13384 0.00000 0.00000 0.00000 0.00000 3.13384 D12 -0.01323 -0.00000 0.00000 -0.00000 -0.00000 -0.01323 D13 -3.03353 -0.00000 0.00000 -0.00000 -0.00000 -3.03353 D14 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D15 -3.12509 0.00000 0.00000 0.00000 0.00000 -3.12509 D16 0.01654 0.00000 0.00000 0.00000 0.00000 0.01654 D17 -3.12872 0.00000 0.00000 0.00000 0.00000 -3.12871 D18 3.02358 0.00000 0.00000 0.00000 0.00000 3.02358 D19 -0.12168 -0.00000 0.00000 -0.00000 -0.00000 -0.12168 D20 1.72706 -0.00000 0.00000 -0.00000 -0.00000 1.72706 D21 -0.39095 0.00000 0.00000 0.00000 0.00000 -0.39095 D22 -2.47030 -0.00000 0.00000 -0.00000 -0.00000 -2.47030 D23 -1.26723 0.00000 0.00000 0.00000 0.00000 -1.26722 D24 2.89795 0.00000 0.00000 0.00000 0.00000 2.89795 D25 0.81860 0.00000 0.00000 0.00000 0.00000 0.81860 D26 0.02004 -0.00000 0.00000 -0.00000 -0.00000 0.02004 D27 -3.06622 -0.00000 0.00000 -0.00000 -0.00000 -3.06622 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01622 D29 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D30 1.18758 -0.00000 0.00000 -0.00000 -0.00000 1.18758 D31 -0.88733 0.00000 0.00000 -0.00000 -0.00000 -0.88733 D32 -2.98648 -0.00000 0.00000 -0.00000 -0.00000 -2.98648 D33 -3.00494 -0.00000 0.00000 -0.00000 -0.00000 -3.00494 D34 1.20334 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D35 -0.89581 -0.00000 0.00000 -0.00000 -0.00000 -0.89582 D36 -0.91277 -0.00000 0.00000 -0.00000 -0.00000 -0.91277 D37 -2.98767 0.00000 0.00000 -0.00000 -0.00000 -2.98767 D38 1.19636 -0.00000 0.00000 -0.00000 -0.00000 1.19636 D39 -0.08353 0.00000 0.00000 -0.00000 -0.00000 -0.08353 D40 -3.10279 0.00000 0.00000 0.00000 0.00000 -3.10279 D41 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 D42 -1.10746 -0.00000 0.00000 -0.00000 -0.00000 -1.10746 D43 -2.25982 -0.00000 0.00000 -0.00000 -0.00000 -2.25982 D44 1.00411 -0.00000 0.00000 -0.00000 -0.00000 1.00411 D45 0.20831 0.00000 0.00000 0.00000 0.00000 0.20831 D46 -2.95904 0.00000 0.00000 0.00000 0.00000 -2.95903 D47 -1.81544 0.00000 0.00000 0.00000 0.00000 -1.81544 D48 1.30040 0.00000 0.00000 0.00000 0.00000 1.30040 D49 2.37538 0.00000 0.00000 0.00000 0.00000 2.37538 D50 -0.79196 0.00000 0.00000 0.00000 0.00000 -0.79196 D51 -3.04085 0.00000 0.00000 0.00000 0.00000 -3.04085 D52 0.04488 0.00000 0.00000 0.00000 0.00000 0.04488 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D55 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01090 D56 3.06894 0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03185 -0.00000 0.00000 0.00000 0.00000 -3.03185 D58 0.04799 0.00000 0.00000 0.00000 0.00000 0.04799 D59 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D60 -0.03599 0.00000 0.00000 0.00000 0.00000 -0.03599 D61 0.05605 0.00000 0.00000 0.00000 0.00000 0.05605 D62 -3.12320 -0.00000 0.00000 -0.00000 -0.00000 -3.12320 D63 -3.11991 -0.00000 0.00000 -0.00000 -0.00000 -3.11991 D64 0.05920 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D65 0.05977 0.00000 0.00000 0.00000 0.00000 0.05977 D66 -3.04431 0.00000 0.00000 0.00000 0.00000 -3.04431 D67 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D68 3.07297 0.00000 0.00000 0.00000 0.00000 3.07297 D69 3.05417 0.00000 0.00000 0.00000 0.00000 3.05417 D70 -0.02421 -0.00000 0.00000 -0.00000 -0.00000 -0.02421 D71 0.03387 0.00000 0.00000 0.00000 0.00000 0.03387 D72 3.11296 -0.00000 0.00000 -0.00000 -0.00000 3.11296 D73 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D74 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D75 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D76 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D77 -3.12652 -0.00000 0.00000 0.00000 0.00000 -3.12652 D78 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D79 -3.08459 -0.00000 0.00000 0.00000 0.00000 -3.08459 D80 0.05399 -0.00000 0.00000 0.00000 0.00000 0.05399 D81 0.06361 0.00000 0.00000 0.00000 0.00000 0.06361 D82 -3.08100 0.00000 0.00000 0.00000 0.00000 -3.08100 D83 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D84 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D87 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D88 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D93 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D96 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D100 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.196717D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174860 5.357613 7.774963 2 9 0 0.039605 7.368136 1.069593 3 9 0 2.828314 10.167436 4.825083 4 8 0 2.568638 5.935590 5.052015 5 1 0 1.619178 5.751971 5.047409 6 7 0 4.947065 6.167915 1.653121 7 7 0 4.799584 8.214658 2.636581 8 7 0 4.641190 7.222416 3.555812 9 7 0 1.772410 7.738698 8.786446 10 7 0 0.084537 9.096538 16.080128 11 6 0 4.982950 7.521859 1.522107 12 6 0 4.720428 6.019615 2.947663 13 6 0 4.278865 7.531955 4.918027 14 6 0 2.759087 7.335060 5.156841 15 6 0 1.972236 8.099950 4.047475 16 6 0 1.290813 7.382804 3.062271 17 6 0 0.697461 8.074381 2.014990 18 6 0 0.725162 9.468182 1.939166 19 6 0 1.427209 10.161288 2.904995 20 6 0 2.045514 9.486981 3.924088 21 6 0 2.369543 7.854640 6.483501 22 6 0 2.085678 7.135573 7.626544 23 6 0 1.805847 5.513284 9.415474 24 6 0 1.625907 6.854770 9.786220 25 6 0 1.295625 7.315511 11.137357 26 6 0 1.203364 6.420592 12.213677 27 6 0 0.891793 6.872697 13.484795 28 6 0 0.666039 8.240709 13.701973 29 6 0 0.757014 9.144982 12.631657 30 6 0 1.069205 8.681610 11.365658 31 6 0 0.346534 8.710746 15.008303 32 1 0 5.158814 8.018003 0.577436 33 1 0 4.610647 5.090836 3.488156 34 1 0 1.256597 6.300148 3.066248 35 1 0 0.164394 9.958031 1.144183 36 1 0 2.316755 8.932613 6.594999 37 1 0 1.725468 4.634652 10.041116 38 1 0 1.380376 5.360355 12.065936 39 1 0 0.823313 6.175947 14.312817 40 1 0 0.582279 10.201758 12.802083 41 1 0 1.142082 9.372496 10.533020 42 1 0 4.564310 8.564046 5.112237 43 1 0 4.818310 6.868953 5.598840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318709 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811328 4.930302 4.245874 0.000000 5 H 2.811379 4.574938 4.583423 0.967064 0.000000 6 N 6.768948 5.085686 5.526900 4.154921 4.771691 7 N 6.438544 5.082268 3.533948 4.000699 4.689553 8 N 5.230823 5.232313 3.683844 2.861820 3.676904 9 N 2.618134 7.917685 4.765092 4.222695 4.236857 10 N 9.344772 15.109783 11.634052 11.738041 11.630225 11 C 7.188014 4.966392 4.748809 4.561294 5.184132 12 C 5.497362 5.220704 4.930438 3.010906 3.754773 13 C 4.161332 5.727879 3.009734 2.343333 3.202970 14 C 3.332594 4.909406 2.852580 1.416253 1.953852 15 C 4.632023 3.624692 2.368974 2.459523 2.576340 16 C 5.205037 2.352976 3.636700 2.772426 2.590022 17 C 6.537647 1.351048 4.100980 4.159237 3.929213 18 C 7.283881 2.374097 3.638780 5.056425 4.926526 19 C 6.881197 3.618817 2.376945 4.875354 4.906003 20 C 5.647801 4.081827 1.373894 3.762746 3.923508 21 C 2.817964 5.914025 2.882680 2.402403 2.654548 22 C 1.786371 6.872707 4.194268 2.881216 2.963767 23 C 1.688692 8.730052 6.616515 4.449716 4.378562 24 C 2.566707 8.874654 6.085427 4.913892 4.865444 25 C 3.988999 10.145946 7.094182 6.368370 6.295777 26 C 4.666466 11.244678 8.442193 7.306751 7.209393 27 C 6.045156 12.454272 9.465518 8.648800 8.542517 28 C 6.761525 12.677966 9.337392 9.151788 9.055593 29 C 6.319962 11.719777 8.141148 8.428116 8.353243 30 C 5.016424 10.430447 6.934065 7.046347 6.986095 31 C 8.179699 14.006585 10.582020 10.571987 10.468686 32 H 8.233229 5.183709 5.300358 5.573806 6.135518 33 H 4.937706 5.650660 5.544001 2.707224 3.437624 34 H 4.889128 2.570661 4.529869 2.407826 2.087334 35 H 8.317035 2.593972 4.548554 6.101768 5.919672 36 H 3.767369 6.177629 2.217901 3.380294 3.605292 37 H 2.420759 9.529024 7.683421 5.224414 5.118282 38 H 4.363904 11.258260 8.811045 7.137083 7.033499 39 H 6.726059 13.319853 10.486616 9.426896 9.309185 40 H 7.160585 12.082020 8.287242 9.066938 9.000596 41 H 4.979236 9.735982 6.004653 6.624862 6.589973 42 H 4.804247 6.184345 2.380547 3.300774 4.072563 43 H 3.742658 6.602975 3.929221 2.496238 3.433100 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964303 6.871038 5.987986 0.000000 10 N 15.503533 14.273694 13.458599 7.608577 0.000000 11 C 1.360742 1.325008 2.083848 7.945137 15.440532 12 C 1.322571 2.218389 1.350131 6.762946 14.262558 13 C 3.600931 2.437668 1.443164 4.614079 12.026338 14 C 4.292496 3.359915 2.473518 3.782921 11.383067 15 C 4.279638 3.161910 2.852212 4.756919 12.220529 16 C 4.102419 3.631069 3.390329 5.755413 13.185469 17 C 4.671691 4.151321 4.318909 6.864460 14.115544 18 C 5.366381 4.319563 4.795026 7.139544 14.160343 19 C 5.468419 3.903118 4.403431 6.370210 13.286105 20 C 4.959082 3.295661 3.464306 5.174322 12.319383 21 C 5.728981 4.564373 3.759181 2.381925 9.942777 22 C 6.693704 5.781820 4.807186 1.344347 8.905786 23 C 8.399400 7.887540 6.730226 2.312847 7.760169 24 C 8.811876 7.939702 6.931456 1.342512 6.856720 25 C 10.227450 9.238474 8.287418 2.435815 5.391639 26 C 11.207341 10.386156 9.349877 3.715794 4.833415 27 C 12.527188 11.608421 10.619085 4.857975 3.511821 28 C 12.953705 11.812272 10.944557 5.063445 2.593494 29 C 12.122199 10.821711 10.057537 4.218330 3.513762 30 C 10.755921 9.504239 8.711028 2.834769 4.834042 31 C 14.352413 13.158087 12.321475 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884458 16.347629 33 H 2.154212 3.243322 2.132872 6.568001 13.967429 34 H 3.953982 4.050027 3.541994 5.920823 13.362432 35 H 6.123557 5.172194 5.774188 8.118827 14.960983 36 H 6.243736 4.727470 4.190993 2.554249 9.745632 37 H 9.115264 8.780306 7.566843 3.348357 7.685749 38 H 11.036310 10.428364 9.301741 4.070044 5.634891 39 H 13.314401 12.502062 11.462304 5.820975 3.492711 40 H 12.634183 11.183544 10.528283 4.858849 3.494973 41 H 10.178400 8.779047 8.096173 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687827 11.859449 43 H 4.009579 3.253652 2.080930 4.493863 11.714442 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265178 3.233839 1.550975 0.000000 15 C 3.971910 3.618002 2.530023 1.560412 0.000000 16 C 4.002913 3.692381 3.520587 2.558385 1.396160 17 C 4.348980 4.612614 4.642015 3.829899 2.399312 18 C 4.700092 5.373251 5.025076 4.363541 2.805747 19 C 4.639208 5.291556 4.370084 3.851269 2.418972 20 C 4.273142 4.486780 3.130160 2.580626 1.394435 21 C 5.617478 4.625594 2.490049 1.477070 2.480373 22 C 6.768128 5.484450 3.507599 2.567627 3.708454 23 C 8.742632 7.112224 5.515241 4.729006 5.961036 24 C 8.944849 7.552444 5.585345 4.790191 5.882484 25 C 10.300096 8.971049 6.901206 6.157003 7.165164 26 C 11.393320 9.919150 7.995020 7.283918 8.372471 27 C 12.659576 11.243547 9.235605 8.547244 9.577918 28 C 12.942241 11.705832 9.524314 8.844226 9.743475 29 C 11.996465 10.920454 8.631650 7.947138 8.732528 30 C 10.656356 9.554072 7.293529 6.574063 7.396593 31 C 14.310391 13.108477 10.893413 10.235440 11.097555 32 H 1.081430 3.131088 4.455478 5.214983 4.711917 33 H 3.148624 1.080192 2.848451 3.354001 4.040893 34 H 4.214577 3.477196 3.752404 2.774725 2.171229 35 H 5.412600 6.286582 6.087415 5.451040 3.892282 36 H 5.901953 5.250358 2.936657 2.194569 2.702203 37 H 9.566643 7.823361 6.415625 5.675977 6.927692 38 H 11.350021 9.733112 8.013095 7.316824 8.494198 39 H 13.517260 12.015767 10.101568 9.429881 10.507096 40 H 12.401033 11.477116 9.107740 8.450218 9.110035 41 H 9.968634 9.032387 6.689929 5.972366 6.661143 42 H 3.761708 3.344231 1.088305 2.184314 2.840414 43 H 4.131966 2.785623 1.092739 2.157086 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094947 4.360542 3.052889 22 C 4.639561 5.856453 6.295899 5.646376 4.386219 23 C 6.642557 7.909166 8.526681 8.008349 6.782554 24 C 6.752970 7.920952 8.319707 7.637002 6.439659 25 C 8.075369 9.173400 9.463939 8.711346 7.570263 26 C 9.202268 10.344282 10.727631 10.034664 8.878584 27 C 10.442626 11.534220 11.834942 11.092054 9.978611 28 C 10.692502 11.688208 11.826826 10.992849 9.953049 29 C 9.744915 10.670677 10.697422 9.802550 8.809027 30 C 8.407273 9.377734 9.465506 8.596536 7.548428 31 C 12.056649 13.013619 13.096542 12.237728 11.240503 32 H 4.641046 4.687581 4.859485 4.892451 4.801105 33 H 4.056574 5.136612 6.054545 6.015300 5.108428 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991821 4.933067 4.949423 3.989620 2.741289 37 H 7.513025 8.792453 9.487108 9.030885 7.814446 38 H 9.228452 10.433304 10.947832 10.342824 9.152112 39 H 11.324745 12.444132 12.804518 12.099010 10.971892 40 H 10.164274 10.995470 10.888596 9.933171 9.026116 41 H 7.732599 8.627840 8.604493 7.673999 6.671378 42 H 4.038994 4.978477 5.062104 4.155058 2.933912 43 H 4.375096 5.592713 6.074789 5.440206 4.165005 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431131 0.000000 24 C 3.529971 2.225857 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386669 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119592 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533630 7.740334 9.778902 9.931578 11.266306 33 H 4.651155 5.261432 6.571032 7.189280 8.628373 34 H 3.915700 4.709735 6.421332 6.752927 8.134819 35 H 6.147785 7.326569 9.532283 9.297906 10.398372 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193827 4.832914 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973361 6.200637 5.911686 4.624599 3.407432 41 H 4.495459 3.787057 4.072224 2.670344 2.149415 42 H 2.683397 3.808660 5.952657 5.779443 6.967440 43 H 2.784001 3.413202 5.047720 5.265529 6.579051 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393523 13.642547 13.874008 12.882165 11.556427 33 H 9.461107 10.813773 11.393142 10.718684 9.353636 34 H 9.148377 10.440642 10.827427 9.991982 8.636358 35 H 11.667332 12.741236 12.684594 11.531449 10.340526 36 H 6.254553 7.330965 7.328893 6.238520 4.937466 37 H 2.860454 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145767 1.084399 42 H 8.143759 9.297729 9.438465 8.448353 7.164835 43 H 7.551486 8.809418 9.207814 8.434154 7.113207 31 32 33 34 35 31 C 0.000000 32 H 15.227864 0.000000 33 H 12.806256 4.164263 0.000000 34 H 12.216868 4.936853 3.590278 0.000000 35 H 13.921305 5.387870 6.996640 4.274032 0.000000 36 H 8.643765 6.717505 5.447353 4.528343 5.949415 37 H 6.571829 10.620554 7.174513 7.186271 10.484786 38 H 4.577278 12.382460 9.169820 9.049470 11.912260 39 H 2.671372 14.520689 11.519316 11.255597 13.716824 40 H 2.673219 13.234630 11.362152 10.510173 11.667933 41 H 4.593361 10.820464 8.943917 8.074968 9.457748 42 H 10.758405 4.606085 3.834445 4.500252 6.086700 43 H 10.579555 5.162437 2.767636 4.407194 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178446 0.000000 39 H 8.330323 4.630000 2.454380 0.000000 40 H 6.568640 6.318424 4.961658 4.306689 0.000000 41 H 4.132961 4.798903 4.301615 4.960484 2.479859 42 H 2.717706 6.913248 8.291864 10.215123 8.813195 43 H 3.392463 5.855902 7.477874 9.611121 8.996570 41 42 43 41 H 0.000000 42 H 6.461434 0.000000 43 H 6.642930 1.781752 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): 0.3449984 0.0570266 0.0542945 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 2809.4439447455 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2355 1491. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2669 2460. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001699 0.000000145 0.000000304 2 9 0.000002018 0.000000230 -0.000000737 3 9 0.000002235 -0.000000809 -0.000000284 4 8 -0.000000301 -0.000000594 0.000000465 5 1 -0.000000409 -0.000000005 0.000000151 6 7 0.000001179 -0.000002598 0.000001312 7 7 0.000002226 -0.000002271 0.000000877 8 7 0.000000905 -0.000002087 0.000000903 9 7 -0.000000603 0.000000616 -0.000000213 10 7 -0.000002465 0.000002865 -0.000001031 11 6 0.000001663 -0.000002614 0.000001047 12 6 0.000000584 -0.000002255 0.000001215 13 6 0.000000640 -0.000001615 0.000000794 14 6 0.000000458 -0.000000584 0.000000221 15 6 0.000001344 -0.000000375 -0.000000217 16 6 0.000001296 -0.000000161 -0.000000258 17 6 0.000002073 0.000000038 -0.000000593 18 6 0.000002970 0.000000058 -0.000000826 19 6 0.000002968 -0.000000547 -0.000000732 20 6 0.000002237 -0.000000340 -0.000000347 21 6 0.000000326 -0.000000192 0.000000005 22 6 -0.000000485 0.000000174 0.000000062 23 6 -0.000002091 0.000000633 0.000000305 24 6 -0.000001522 0.000000810 -0.000000040 25 6 -0.000001721 0.000001282 -0.000000265 26 6 -0.000002637 0.000001509 -0.000000112 27 6 -0.000002833 0.000001924 -0.000000337 28 6 -0.000002102 0.000002107 -0.000000665 29 6 -0.000001174 0.000001845 -0.000000779 30 6 -0.000000983 0.000001450 -0.000000595 31 6 -0.000002296 0.000002516 -0.000000867 32 1 0.000002572 -0.000002900 0.000001022 33 1 -0.000000222 -0.000002057 0.000001334 34 1 0.000000642 -0.000000143 -0.000000105 35 1 0.000003526 0.000000150 -0.000001141 36 1 0.000000896 -0.000000149 -0.000000178 37 1 -0.000002897 0.000000785 0.000000394 38 1 -0.000003204 0.000001371 0.000000104 39 1 -0.000003546 0.000002111 -0.000000239 40 1 -0.000000610 0.000001985 -0.000001046 41 1 -0.000000269 0.000001253 -0.000000697 42 1 0.000001233 -0.000001752 0.000000703 43 1 0.000000078 -0.000001809 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000030 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 24 Trust test= 0.00D+00 RLast= 8.90D-06 DXMaxT set to 1.93D-01 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00253 0.00586 0.00709 0.00953 0.01146 Eigenvalues --- 0.01240 0.01522 0.01585 0.01648 0.01791 Eigenvalues --- 0.01804 0.01827 0.01970 0.02041 0.02047 Eigenvalues --- 0.02057 0.02120 0.02127 0.02140 0.02170 Eigenvalues --- 0.02172 0.02190 0.02206 0.02212 0.02218 Eigenvalues --- 0.02244 0.02275 0.02314 0.02403 0.02431 Eigenvalues --- 0.02458 0.02468 0.03582 0.04623 0.05276 Eigenvalues --- 0.05436 0.05603 0.06599 0.07053 0.07492 Eigenvalues --- 0.08476 0.08568 0.09222 0.12639 0.13362 Eigenvalues --- 0.15159 0.15433 0.15857 0.15982 0.16000 Eigenvalues --- 0.16003 0.16005 0.16032 0.16040 0.16143 Eigenvalues --- 0.16382 0.17479 0.20347 0.21639 0.22130 Eigenvalues --- 0.22934 0.23113 0.23372 0.23645 0.23950 Eigenvalues --- 0.24039 0.24163 0.24609 0.24956 0.24985 Eigenvalues --- 0.25036 0.25103 0.25837 0.26085 0.26199 Eigenvalues --- 0.26653 0.30576 0.32187 0.33968 0.34080 Eigenvalues --- 0.34258 0.34656 0.34856 0.35031 0.35102 Eigenvalues --- 0.35144 0.35184 0.35279 0.35470 0.35655 Eigenvalues --- 0.35861 0.36303 0.36836 0.37711 0.39640 Eigenvalues --- 0.40408 0.41409 0.41562 0.41742 0.42307 Eigenvalues --- 0.43309 0.43703 0.44450 0.45049 0.45371 Eigenvalues --- 0.45720 0.46457 0.46669 0.46799 0.48782 Eigenvalues --- 0.48893 0.50887 0.51133 0.51583 0.52176 Eigenvalues --- 0.53092 0.54096 0.54622 0.55101 0.56093 Eigenvalues --- 0.59034 0.65723 1.22467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.38414961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53331109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000201 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 3.37575 0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19116 0.00000 0.00000 0.00000 0.00000 3.19117 R3 2.55311 -0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 -0.00000 0.00000 -0.00000 -0.00000 2.59628 R5 1.82749 0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.67633 0.00000 0.00000 0.00000 0.00000 2.67633 R7 2.57143 0.00000 0.00000 0.00000 0.00000 2.57143 R8 2.49930 -0.00000 0.00000 -0.00000 -0.00000 2.49930 R9 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72718 0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 R16 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R17 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93092 0.00000 0.00000 0.00000 0.00000 2.93092 R19 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 -0.00000 0.00000 0.00000 0.00000 2.94875 R22 2.79126 0.00000 0.00000 -0.00000 -0.00000 2.79126 R23 2.63836 -0.00000 0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R25 2.62335 -0.00000 0.00000 0.00000 0.00000 2.62335 R26 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 -0.00000 0.00000 -0.00000 -0.00000 2.60898 R29 2.05834 -0.00000 0.00000 -0.00000 -0.00000 2.05834 R30 2.58799 -0.00000 0.00000 -0.00000 -0.00000 2.58799 R31 2.60767 0.00000 0.00000 0.00000 0.00000 2.60768 R32 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.76891 0.00000 0.00000 0.00000 0.00000 2.76891 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R38 2.61658 0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65341 -0.00000 0.00000 -0.00000 -0.00000 2.65341 R43 2.69212 -0.00000 0.00000 -0.00000 -0.00000 2.69212 R44 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R45 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54885 0.00000 0.00000 0.00000 0.00000 1.54885 A2 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A3 1.78271 0.00000 0.00000 0.00000 0.00000 1.78271 A4 1.77509 -0.00000 0.00000 -0.00000 -0.00000 1.77509 A5 1.91583 0.00000 0.00000 0.00000 0.00000 1.91583 A6 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 0.00000 0.00000 0.00000 0.00000 1.95257 A9 2.02152 0.00000 0.00000 0.00000 0.00000 2.02152 A10 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A11 2.11456 -0.00000 0.00000 -0.00000 -0.00000 2.11456 A12 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 0.00000 0.00000 0.00000 0.00000 2.21879 A14 2.13489 0.00000 0.00000 0.00000 0.00000 2.13489 A15 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A16 1.88179 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A17 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A18 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A19 1.88681 -0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 0.00000 0.00000 0.00000 0.00000 1.94330 A23 1.95909 -0.00000 0.00000 -0.00000 -0.00000 1.95909 A24 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A25 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A26 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A27 2.08979 -0.00000 0.00000 -0.00000 -0.00000 2.08979 A28 2.12233 0.00000 0.00000 -0.00000 -0.00000 2.12233 A29 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 A30 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A31 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A32 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 A33 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A34 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A35 2.12920 -0.00000 0.00000 -0.00000 -0.00000 2.12920 A36 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 A37 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A38 2.14910 0.00000 0.00000 0.00000 0.00000 2.14910 A39 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A40 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 A41 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A42 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A43 2.23311 -0.00000 0.00000 -0.00000 -0.00000 2.23311 A44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A45 2.00709 0.00000 0.00000 -0.00000 -0.00000 2.00709 A46 1.96760 -0.00000 0.00000 -0.00000 -0.00000 1.96760 A47 2.18608 -0.00000 0.00000 -0.00000 -0.00000 2.18608 A48 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 A49 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A50 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A51 2.23214 0.00000 0.00000 0.00000 0.00000 2.23214 A52 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A53 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A54 2.18108 0.00000 0.00000 0.00000 0.00000 2.18108 A55 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A56 2.08570 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A57 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A58 2.10698 -0.00000 0.00000 0.00000 0.00000 2.10698 A59 2.10386 -0.00000 0.00000 -0.00000 -0.00000 2.10386 A60 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A61 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A62 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A63 2.09211 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00315 D9 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D10 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D11 3.13384 -0.00000 0.00000 -0.00000 -0.00000 3.13384 D12 -0.01323 0.00000 0.00000 0.00001 0.00001 -0.01323 D13 -3.03353 0.00000 0.00000 0.00000 0.00000 -3.03353 D14 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00625 D15 -3.12509 -0.00000 0.00000 -0.00000 -0.00000 -3.12509 D16 0.01654 -0.00000 0.00000 -0.00000 -0.00000 0.01654 D17 -3.12871 -0.00000 0.00000 -0.00000 -0.00000 -3.12872 D18 3.02358 -0.00000 0.00000 -0.00000 -0.00000 3.02358 D19 -0.12168 -0.00000 0.00000 -0.00000 -0.00000 -0.12168 D20 1.72706 0.00000 0.00000 0.00000 0.00000 1.72706 D21 -0.39095 0.00000 0.00000 0.00000 0.00000 -0.39095 D22 -2.47030 0.00000 0.00000 0.00000 0.00000 -2.47030 D23 -1.26722 -0.00000 0.00000 -0.00000 -0.00000 -1.26723 D24 2.89795 -0.00000 0.00000 -0.00000 -0.00000 2.89795 D25 0.81860 0.00000 0.00000 -0.00000 -0.00000 0.81860 D26 0.02004 0.00000 0.00000 0.00000 0.00000 0.02004 D27 -3.06622 0.00000 0.00000 0.00000 0.00000 -3.06622 D28 -0.01622 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D30 1.18758 0.00000 0.00000 0.00000 0.00000 1.18758 D31 -0.88733 0.00000 0.00000 0.00000 0.00000 -0.88732 D32 -2.98648 -0.00000 0.00000 0.00000 0.00000 -2.98648 D33 -3.00494 0.00000 0.00000 0.00000 0.00000 -3.00494 D34 1.20334 0.00000 0.00000 0.00000 0.00000 1.20334 D35 -0.89582 -0.00000 0.00000 0.00000 0.00000 -0.89581 D36 -0.91277 0.00000 0.00000 0.00000 0.00000 -0.91277 D37 -2.98767 0.00000 0.00000 0.00000 0.00000 -2.98767 D38 1.19636 -0.00000 0.00000 0.00000 0.00000 1.19636 D39 -0.08353 -0.00000 0.00000 0.00000 0.00000 -0.08353 D40 -3.10279 -0.00000 0.00000 -0.00000 -0.00000 -3.10279 D41 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 D42 -1.10746 0.00000 0.00000 -0.00000 -0.00000 -1.10746 D43 -2.25982 0.00000 0.00000 0.00000 0.00000 -2.25982 D44 1.00411 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.06361 D82 -3.08100 -0.00000 0.00000 -0.00000 -0.00000 -3.08100 D83 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D84 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D87 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D88 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D91 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D93 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D94 -0.00418 -0.00000 0.00000 0.00000 0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D96 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D100 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.900502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174856 5.357613 7.774963 2 9 0 0.039606 7.368135 1.069593 3 9 0 2.828314 10.167435 4.825081 4 8 0 2.568637 5.935590 5.052016 5 1 0 1.619176 5.751971 5.047411 6 7 0 4.947065 6.167919 1.653120 7 7 0 4.799588 8.214660 2.636584 8 7 0 4.641190 7.222417 3.555813 9 7 0 1.772408 7.738697 8.786446 10 7 0 0.084540 9.096539 16.080128 11 6 0 4.982948 7.521864 1.522108 12 6 0 4.720428 6.019617 2.947661 13 6 0 4.278865 7.531953 4.918028 14 6 0 2.759087 7.335059 5.156841 15 6 0 1.972236 8.099950 4.047474 16 6 0 1.290813 7.382803 3.062270 17 6 0 0.697461 8.074380 2.014990 18 6 0 0.725164 9.468180 1.939164 19 6 0 1.427211 10.161286 2.904993 20 6 0 2.045515 9.486980 3.924087 21 6 0 2.369543 7.854639 6.483500 22 6 0 2.085676 7.135573 7.626544 23 6 0 1.805846 5.513283 9.415474 24 6 0 1.625905 6.854770 9.786220 25 6 0 1.295624 7.315511 11.137357 26 6 0 1.203364 6.420592 12.213678 27 6 0 0.891793 6.872698 13.484795 28 6 0 0.666040 8.240709 13.701973 29 6 0 0.757014 9.144982 12.631657 30 6 0 1.069204 8.681610 11.365658 31 6 0 0.346536 8.710747 15.008303 32 1 0 5.158813 8.018010 0.577438 33 1 0 4.610647 5.090837 3.488152 34 1 0 1.256596 6.300147 3.066249 35 1 0 0.164396 9.958030 1.144181 36 1 0 2.316755 8.932612 6.594999 37 1 0 1.725468 4.634652 10.041116 38 1 0 1.380376 5.360355 12.065937 39 1 0 0.823314 6.175947 14.312817 40 1 0 0.582280 10.201758 12.802083 41 1 0 1.142081 9.372496 10.533020 42 1 0 4.564311 8.564043 5.112240 43 1 0 4.818309 6.868949 5.598839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318707 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811327 4.930302 4.245874 0.000000 5 H 2.811376 4.574939 4.583424 0.967064 0.000000 6 N 6.768951 5.085683 5.526896 4.154924 4.771695 7 N 6.438546 5.082272 3.533946 4.000702 4.689557 8 N 5.230824 5.232313 3.683843 2.861822 3.676907 9 N 2.618134 7.917685 4.765093 4.222694 4.236855 10 N 9.344772 15.109784 11.634053 11.738041 11.630223 11 C 7.188015 4.966391 4.748803 4.561296 5.184134 12 C 5.497366 5.220703 4.930436 3.010909 3.754777 13 C 4.161333 5.727879 3.009735 2.343333 3.202971 14 C 3.332594 4.909406 2.852580 1.416253 1.953852 15 C 4.632023 3.624692 2.368974 2.459523 2.576340 16 C 5.205036 2.352976 3.636700 2.772427 2.590024 17 C 6.537645 1.351048 4.100980 4.159237 3.929214 18 C 7.283881 2.374096 3.638780 5.056425 4.926527 19 C 6.881196 3.618817 2.376945 4.875354 4.906003 20 C 5.647801 4.081827 1.373894 3.762746 3.923509 21 C 2.817964 5.914025 2.882681 2.402403 2.654546 22 C 1.786371 6.872707 4.194269 2.881216 2.963765 23 C 1.688692 8.730052 6.616516 4.449715 4.378560 24 C 2.566707 8.874654 6.085428 4.913891 4.865442 25 C 3.988999 10.145947 7.094183 6.368369 6.295775 26 C 4.666467 11.244678 8.442195 7.306750 7.209392 27 C 6.045157 12.454273 9.465519 8.648800 8.542515 28 C 6.761525 12.677967 9.337393 9.151787 9.055591 29 C 6.319962 11.719778 8.141150 8.428116 8.353241 30 C 5.016424 10.430448 6.934067 7.046346 6.986093 31 C 8.179699 14.006587 10.582021 10.571986 10.468684 32 H 8.233230 5.183708 5.300352 5.573808 6.135521 33 H 4.937711 5.650658 5.544001 2.707228 3.437627 34 H 4.889126 2.570661 4.529869 2.407826 2.087335 35 H 8.317034 2.593972 4.548554 6.101768 5.919673 36 H 3.767369 6.177630 2.217902 3.380294 3.605291 37 H 2.420759 9.529024 7.683422 5.224413 5.118280 38 H 4.363905 11.258260 8.811046 7.137082 7.033497 39 H 6.726060 13.319854 10.486617 9.426896 9.309184 40 H 7.160585 12.082021 8.287243 9.066937 9.000594 41 H 4.979236 9.735983 6.004654 6.624861 6.589971 42 H 4.804247 6.184347 2.380548 3.300774 4.072563 43 H 3.742659 6.602974 3.929223 2.496237 3.433099 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964304 6.871038 5.987986 0.000000 10 N 15.503533 14.273692 13.458599 7.608577 0.000000 11 C 1.360742 1.325007 2.083848 7.945136 15.440530 12 C 1.322571 2.218389 1.350131 6.762948 14.262560 13 C 3.600931 2.437668 1.443164 4.614079 12.026337 14 C 4.292497 3.359916 2.473518 3.782921 11.383067 15 C 4.279636 3.161912 2.852212 4.756920 12.220530 16 C 4.102417 3.631073 3.390329 5.755413 13.185470 17 C 4.671689 4.151325 4.318909 6.864460 14.115545 18 C 5.366376 4.319564 4.795025 7.139545 14.160345 19 C 5.468413 3.903117 4.403429 6.370211 13.286107 20 C 4.959078 3.295660 3.464304 5.174323 12.319384 21 C 5.728981 4.564373 3.759181 2.381926 9.942777 22 C 6.693706 5.781820 4.807187 1.344347 8.905786 23 C 8.399402 7.887540 6.730227 2.312847 7.760169 24 C 8.811878 7.939702 6.931456 1.342513 6.856720 25 C 10.227451 9.238473 8.287418 2.435815 5.391639 26 C 11.207342 10.386156 9.349877 3.715795 4.833415 27 C 12.527190 11.608420 10.619085 4.857975 3.511821 28 C 12.953706 11.812271 10.944556 5.063445 2.593494 29 C 12.122199 10.821709 10.057536 4.218330 3.513762 30 C 10.755921 9.504238 8.711028 2.834769 4.834042 31 C 14.352413 13.158086 12.321474 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884456 16.347626 33 H 2.154212 3.243323 2.132872 6.568004 13.967432 34 H 3.953983 4.050032 3.541995 5.920823 13.362432 35 H 6.123552 5.172196 5.774187 8.118827 14.960985 36 H 6.243735 4.727469 4.190993 2.554249 9.745632 37 H 9.115267 8.780306 7.566844 3.348358 7.685749 38 H 11.036312 10.428363 9.301741 4.070045 5.634891 39 H 13.314403 12.502061 11.462304 5.820975 3.492711 40 H 12.634183 11.183542 10.528283 4.858849 3.494973 41 H 10.178401 8.779045 8.096173 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687825 11.859447 43 H 4.009579 3.253651 2.080930 4.493864 11.714442 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265178 3.233840 1.550975 0.000000 15 C 3.971907 3.618001 2.530024 1.560412 0.000000 16 C 4.002912 3.692380 3.520587 2.558385 1.396160 17 C 4.348977 4.612612 4.642015 3.829899 2.399312 18 C 4.700087 5.373248 5.025077 4.363541 2.805747 19 C 4.639202 5.291553 4.370084 3.851269 2.418972 20 C 4.273137 4.486778 3.130160 2.580626 1.394435 21 C 5.617477 4.625595 2.490049 1.477069 2.480374 22 C 6.768127 5.484452 3.507599 2.567627 3.708454 23 C 8.742632 7.112227 5.515241 4.729006 5.961036 24 C 8.944848 7.552446 5.585344 4.790191 5.882484 25 C 10.300095 8.971051 6.901205 6.157003 7.165165 26 C 11.393319 9.919152 7.995020 7.283918 8.372472 27 C 12.659576 11.243549 9.235604 8.547244 9.577919 28 C 12.942239 11.705834 9.524313 8.844226 9.743475 29 C 11.996463 10.920455 8.631650 7.947138 8.732528 30 C 10.656354 9.554073 7.293529 6.574063 7.396594 31 C 14.310389 13.108478 10.893412 10.235440 11.097556 32 H 1.081430 3.131088 4.455477 5.214982 4.711914 33 H 3.148624 1.080192 2.848451 3.354002 4.040893 34 H 4.214578 3.477196 3.752405 2.774724 2.171229 35 H 5.412595 6.286579 6.087415 5.451040 3.892282 36 H 5.901951 5.250358 2.936657 2.194569 2.702203 37 H 9.566644 7.823364 6.415624 5.675977 6.927693 38 H 11.350021 9.733115 8.013094 7.316823 8.494199 39 H 13.517259 12.015769 10.101567 9.429881 10.507096 40 H 12.401031 11.477117 9.107740 8.450218 9.110036 41 H 9.968632 9.032388 6.689929 5.972366 6.661143 42 H 3.761707 3.344231 1.088305 2.184314 2.840415 43 H 4.131966 2.785623 1.092739 2.157086 3.467309 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786271 2.383237 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094947 4.360542 3.052889 22 C 4.639561 5.856453 6.295899 5.646376 4.386219 23 C 6.642557 7.909166 8.526682 8.008349 6.782555 24 C 6.752970 7.920952 8.319708 7.637003 6.439660 25 C 8.075369 9.173401 9.463941 8.711347 7.570263 26 C 9.202269 10.344283 10.727632 10.034665 8.878585 27 C 10.442626 11.534221 11.834944 11.092055 9.978612 28 C 10.692503 11.688209 11.826828 10.992851 9.953050 29 C 9.744916 10.670678 10.697424 9.802552 8.809028 30 C 8.407274 9.377735 9.465508 8.596537 7.548429 31 C 12.056650 13.013620 13.096544 12.237730 11.240504 32 H 4.641045 4.687578 4.859479 4.892443 4.801099 33 H 4.056573 5.136610 6.054542 6.015297 5.108426 34 H 1.083204 2.136745 3.404288 3.868269 3.393256 35 H 3.402892 2.142570 1.089225 2.176344 3.389451 36 H 3.991821 4.933068 4.949423 3.989620 2.741289 37 H 7.513025 8.792453 9.487109 9.030886 7.814446 38 H 9.228452 10.433304 10.947833 10.342825 9.152113 39 H 11.324746 12.444133 12.804520 12.099011 10.971893 40 H 10.164274 10.995471 10.888598 9.933173 9.026117 41 H 7.732599 8.627840 8.604495 7.674000 6.671379 42 H 4.038996 4.978479 5.062107 4.155060 2.933914 43 H 4.375095 5.592712 6.074789 5.440206 4.165006 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431132 0.000000 24 C 3.529971 2.225858 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386670 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485759 5.554658 4.963176 3.754538 2.422808 30 C 5.119592 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533628 7.740333 9.778902 9.931578 11.266305 33 H 4.651157 5.261436 6.571036 7.189284 8.628377 34 H 3.915700 4.709735 6.421331 6.752926 8.134819 35 H 6.147785 7.326569 9.532284 9.297907 10.398373 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193828 4.832914 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973361 6.200637 5.911686 4.624599 3.407432 41 H 4.495459 3.787057 4.072224 2.670344 2.149415 42 H 2.683397 3.808659 5.952654 5.779441 6.967438 43 H 2.784002 3.413203 5.047719 5.265530 6.579051 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393522 13.642546 13.874005 12.882162 11.556425 33 H 9.461111 10.813777 11.393145 10.718688 9.353639 34 H 9.148376 10.440642 10.827427 9.991982 8.636357 35 H 11.667334 12.741238 12.684596 11.531451 10.340528 36 H 6.254553 7.330966 7.328893 6.238520 4.937466 37 H 2.860454 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145767 1.084399 42 H 8.143756 9.297727 9.438463 8.448351 7.164833 43 H 7.551486 8.809418 9.207814 8.434155 7.113208 31 32 33 34 35 31 C 0.000000 32 H 15.227862 0.000000 33 H 12.806259 4.164263 0.000000 34 H 12.216868 4.936854 3.590277 0.000000 35 H 13.921307 5.387864 6.996636 4.274032 0.000000 36 H 8.643766 6.717502 5.447355 4.528342 5.949416 37 H 6.571830 10.620554 7.174517 7.186271 10.484787 38 H 4.577278 12.382460 9.169824 9.049470 11.912262 39 H 2.671372 14.520688 11.519320 11.255597 13.716826 40 H 2.673219 13.234627 11.362155 10.510173 11.667935 41 H 4.593361 10.820461 8.943920 8.074968 9.457749 42 H 10.758402 4.606084 3.834445 4.500254 6.086702 43 H 10.579555 5.162437 2.767636 4.407193 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178447 0.000000 39 H 8.330324 4.630000 2.454380 0.000000 40 H 6.568640 6.318424 4.961658 4.306689 0.000000 41 H 4.132961 4.798903 4.301615 4.960484 2.479859 42 H 2.717706 6.913246 8.291861 10.215120 8.813193 43 H 3.392464 5.855901 7.477874 9.611121 8.996570 41 42 43 41 H 0.000000 42 H 6.461432 0.000000 43 H 6.642931 1.781751 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): 0.3449985 0.0570266 0.0542945 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 2809.4439400717 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3256. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2600 2499. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3256. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2556 372. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001523 0.000000170 0.000000559 2 9 0.000001978 0.000000174 -0.000000772 3 9 0.000002313 -0.000000757 -0.000000176 4 8 -0.000000289 -0.000000593 0.000000386 5 1 -0.000000420 -0.000000005 0.000000096 6 7 0.000000847 -0.000002562 0.000001196 7 7 0.000001394 -0.000002346 0.000000775 8 7 0.000001285 -0.000002068 0.000001042 9 7 -0.000000574 0.000000499 -0.000000091 10 7 -0.000002463 0.000002861 -0.000001039 11 6 0.000002449 -0.000002664 0.000001102 12 6 0.000000407 -0.000002173 0.000001227 13 6 0.000000733 -0.000001610 0.000000837 14 6 0.000000486 -0.000000665 0.000000247 15 6 0.000001409 -0.000000480 -0.000000068 16 6 0.000001287 -0.000000204 -0.000000298 17 6 0.000002080 0.000000003 -0.000000624 18 6 0.000002865 -0.000000213 -0.000000935 19 6 0.000003004 0.000000145 -0.000000735 20 6 0.000002267 -0.000000602 -0.000000338 21 6 0.000000298 -0.000000201 0.000000102 22 6 -0.000000604 0.000000151 0.000000009 23 6 -0.000002262 0.000000665 0.000000120 24 6 -0.000001415 0.000000889 -0.000000092 25 6 -0.000001692 0.000001257 -0.000000300 26 6 -0.000002631 0.000001523 -0.000000164 27 6 -0.000002827 0.000001919 -0.000000349 28 6 -0.000002098 0.000002085 -0.000000679 29 6 -0.000001175 0.000001855 -0.000000796 30 6 -0.000000981 0.000001415 -0.000000605 31 6 -0.000002302 0.000002530 -0.000000840 32 1 0.000002576 -0.000002904 0.000001015 33 1 -0.000000222 -0.000002068 0.000001345 34 1 0.000000641 -0.000000157 -0.000000102 35 1 0.000003508 0.000000181 -0.000001173 36 1 0.000000915 -0.000000149 -0.000000184 37 1 -0.000002894 0.000000863 0.000000333 38 1 -0.000003212 0.000001397 0.000000115 39 1 -0.000003547 0.000002112 -0.000000236 40 1 -0.000000610 0.000001989 -0.000001043 41 1 -0.000000271 0.000001251 -0.000000682 42 1 0.000001232 -0.000001718 0.000000698 43 1 0.000000037 -0.000001795 0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000048 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 25 DE= 1.32D-11 DEPred=-1.90D-12 R=-6.94D+00 Trust test=-6.94D+00 RLast= 1.42D-05 DXMaxT set to 9.64D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00253 0.00574 0.00718 0.00953 0.01141 Eigenvalues --- 0.01233 0.01521 0.01583 0.01664 0.01793 Eigenvalues --- 0.01804 0.01828 0.01971 0.02040 0.02045 Eigenvalues --- 0.02055 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02188 0.02206 0.02211 0.02233 Eigenvalues --- 0.02245 0.02281 0.02302 0.02400 0.02434 Eigenvalues --- 0.02457 0.02469 0.03588 0.04617 0.05282 Eigenvalues --- 0.05436 0.05606 0.06597 0.07057 0.07498 Eigenvalues --- 0.08476 0.08567 0.09212 0.12655 0.13298 Eigenvalues --- 0.15159 0.15421 0.15855 0.15981 0.16000 Eigenvalues --- 0.16003 0.16005 0.16032 0.16041 0.16142 Eigenvalues --- 0.16402 0.17475 0.20345 0.21608 0.22128 Eigenvalues --- 0.22927 0.23105 0.23409 0.23645 0.23944 Eigenvalues --- 0.24040 0.24183 0.24613 0.24955 0.24979 Eigenvalues --- 0.25040 0.25106 0.25850 0.26084 0.26204 Eigenvalues --- 0.26665 0.30658 0.32188 0.33945 0.34069 Eigenvalues --- 0.34256 0.34661 0.34856 0.35032 0.35103 Eigenvalues --- 0.35144 0.35185 0.35280 0.35474 0.35656 Eigenvalues --- 0.35847 0.36320 0.36838 0.37705 0.39654 Eigenvalues --- 0.40379 0.41392 0.41564 0.41760 0.42308 Eigenvalues --- 0.43308 0.43711 0.44401 0.45079 0.45372 Eigenvalues --- 0.45745 0.46457 0.46669 0.46782 0.48840 Eigenvalues --- 0.48916 0.50905 0.51150 0.51604 0.52206 Eigenvalues --- 0.53091 0.54080 0.54623 0.55077 0.56096 Eigenvalues --- 0.59029 0.65720 1.22463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.27079416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53208969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000328 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 3.37575 -0.00000 0.00000 -0.00000 -0.00000 3.37575 R2 3.19117 -0.00000 0.00000 -0.00000 -0.00000 3.19116 R3 2.55311 0.00000 0.00000 0.00000 0.00000 2.55311 R4 2.59628 0.00000 0.00000 0.00000 0.00000 2.59628 R5 1.82749 0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.67633 0.00000 0.00000 -0.00000 -0.00000 2.67633 R7 2.57143 -0.00000 0.00000 -0.00000 -0.00000 2.57143 R8 2.49930 0.00000 0.00000 0.00000 0.00000 2.49930 R9 2.57351 -0.00000 0.00000 -0.00000 -0.00000 2.57351 R10 2.50390 0.00000 0.00000 0.00000 0.00000 2.50390 R11 2.55138 -0.00000 0.00000 -0.00000 -0.00000 2.55138 R12 2.72718 -0.00000 0.00000 -0.00000 -0.00000 2.72718 R13 2.54045 -0.00000 0.00000 0.00000 0.00000 2.54045 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 R16 2.04361 0.00000 0.00000 -0.00000 -0.00000 2.04361 R17 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93092 -0.00000 0.00000 -0.00000 -0.00000 2.93092 R19 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R20 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R21 2.94875 -0.00000 0.00000 -0.00000 -0.00000 2.94875 R22 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R23 2.63836 0.00000 0.00000 0.00000 0.00000 2.63836 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62335 0.00000 0.00000 0.00000 0.00000 2.62335 R26 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R28 2.60898 0.00000 0.00000 0.00000 0.00000 2.60898 R29 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R30 2.58799 0.00000 0.00000 0.00000 0.00000 2.58799 R31 2.60768 -0.00000 0.00000 -0.00000 -0.00000 2.60767 R32 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.76891 -0.00000 0.00000 -0.00000 -0.00000 2.76891 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R38 2.61658 -0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65341 -0.00000 0.00000 0.00000 0.00000 2.65341 R43 2.69212 0.00000 0.00000 0.00000 0.00000 2.69212 R44 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R45 2.04959 0.00000 0.00000 -0.00000 -0.00000 2.04959 R46 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.54885 -0.00000 0.00000 -0.00000 -0.00000 1.54885 A2 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A3 1.78271 -0.00000 0.00000 -0.00000 -0.00000 1.78271 A4 1.77509 0.00000 0.00000 0.00000 0.00000 1.77509 A5 1.91583 -0.00000 0.00000 -0.00000 -0.00000 1.91583 A6 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A7 2.25362 -0.00000 0.00000 -0.00000 -0.00000 2.25362 A8 1.95257 -0.00000 0.00000 -0.00000 -0.00000 1.95257 A9 2.02152 -0.00000 0.00000 -0.00000 -0.00000 2.02152 A10 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A11 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A12 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A13 2.21879 -0.00000 0.00000 -0.00000 -0.00000 2.21879 A14 2.13489 -0.00000 0.00000 -0.00000 -0.00000 2.13489 A15 1.94349 -0.00000 0.00000 -0.00000 -0.00000 1.94349 A16 1.88178 0.00000 0.00000 0.00000 0.00000 1.88179 A17 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A18 1.92828 0.00000 0.00000 0.00000 0.00000 1.92829 A19 1.88681 0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A21 1.81916 0.00000 0.00000 0.00000 0.00000 1.81916 A22 1.94330 -0.00000 0.00000 -0.00000 -0.00000 1.94330 A23 1.95909 0.00000 0.00000 0.00000 0.00000 1.95909 A24 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A25 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A26 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A27 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A28 2.12233 -0.00000 0.00000 -0.00000 -0.00000 2.12233 A29 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 A30 2.07724 0.00000 0.00000 -0.00000 -0.00000 2.07724 A31 2.12495 -0.00000 0.00000 0.00000 0.00000 2.12495 A32 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A33 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A34 2.08693 0.00000 0.00000 -0.00000 -0.00000 2.08693 A35 2.12920 0.00000 0.00000 0.00000 0.00000 2.12920 A36 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 A37 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A38 2.14910 -0.00000 0.00000 -0.00000 -0.00000 2.14910 A39 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A40 2.05393 -0.00000 0.00000 -0.00000 -0.00000 2.05393 A41 2.09599 -0.00000 0.00000 -0.00000 -0.00000 2.09599 A42 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A43 2.23311 0.00000 0.00000 0.00000 0.00000 2.23311 A44 2.04273 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.00411 D45 0.20831 0.00000 0.00000 0.00000 0.00000 0.20831 D46 -2.95904 0.00000 0.00000 0.00000 0.00000 -2.95903 D47 -1.81544 0.00000 0.00000 0.00000 0.00000 -1.81544 D48 1.30040 -0.00000 0.00000 0.00000 0.00000 1.30040 D49 2.37538 0.00000 0.00000 0.00000 0.00000 2.37538 D50 -0.79196 0.00000 0.00000 0.00000 0.00000 -0.79196 D51 -3.04085 0.00000 0.00000 0.00000 0.00000 -3.04085 D52 0.04488 0.00000 0.00000 0.00000 0.00000 0.04488 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D55 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01090 D56 3.06894 0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03185 -0.00000 0.00000 -0.00000 -0.00000 -3.03185 D58 0.04799 0.00000 0.00000 0.00000 0.00000 0.04799 D59 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D60 -0.03599 0.00000 0.00000 0.00000 0.00000 -0.03599 D61 0.05605 0.00000 0.00000 0.00000 0.00000 0.05605 D62 -3.12320 -0.00000 0.00000 -0.00000 -0.00000 -3.12320 D63 -3.11991 -0.00000 0.00000 -0.00000 -0.00000 -3.11991 D64 0.05920 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D65 0.05977 0.00000 0.00000 -0.00000 -0.00000 0.05977 D66 -3.04431 -0.00000 0.00000 -0.00000 -0.00000 -3.04431 D67 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D68 3.07297 0.00000 0.00000 0.00000 0.00000 3.07297 D69 3.05417 0.00000 0.00000 0.00000 0.00000 3.05417 D70 -0.02421 -0.00000 0.00000 -0.00000 -0.00000 -0.02421 D71 0.03387 0.00000 0.00000 0.00000 0.00000 0.03387 D72 3.11296 -0.00000 0.00000 -0.00000 -0.00000 3.11296 D73 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D74 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D75 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D76 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D77 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D78 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D79 -3.08458 -0.00000 0.00000 -0.00000 -0.00000 -3.08459 D80 0.05399 -0.00000 0.00000 -0.00000 -0.00000 0.05399 D81 0.06361 0.00000 0.00000 -0.00000 -0.00000 0.06361 D82 -3.08100 0.00000 0.00000 -0.00000 -0.00000 -3.08100 D83 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D84 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D87 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D88 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D93 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D96 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D100 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.232755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174863 5.357613 7.774964 2 9 0 0.039605 7.368137 1.069592 3 9 0 2.828312 10.167436 4.825083 4 8 0 2.568638 5.935591 5.052014 5 1 0 1.619177 5.751971 5.047407 6 7 0 4.947066 6.167913 1.653124 7 7 0 4.799583 8.214657 2.636581 8 7 0 4.641189 7.222416 3.555813 9 7 0 1.772409 7.738697 8.786446 10 7 0 0.084538 9.096538 16.080128 11 6 0 4.982954 7.521857 1.522108 12 6 0 4.720427 6.019614 2.947665 13 6 0 4.278864 7.531956 4.918027 14 6 0 2.759086 7.335060 5.156840 15 6 0 1.972235 8.099951 4.047474 16 6 0 1.290812 7.382805 3.062270 17 6 0 0.697460 8.074382 2.014989 18 6 0 0.725162 9.468182 1.939165 19 6 0 1.427209 10.161289 2.904994 20 6 0 2.045513 9.486982 3.924087 21 6 0 2.369541 7.854640 6.483500 22 6 0 2.085678 7.135573 7.626544 23 6 0 1.805848 5.513283 9.415474 24 6 0 1.625907 6.854770 9.786220 25 6 0 1.295626 7.315511 11.137357 26 6 0 1.203364 6.420592 12.213677 27 6 0 0.891793 6.872697 13.484795 28 6 0 0.666039 8.240708 13.701973 29 6 0 0.757014 9.144982 12.631657 30 6 0 1.069205 8.681610 11.365658 31 6 0 0.346535 8.710746 15.008303 32 1 0 5.158820 8.018000 0.577437 33 1 0 4.610645 5.090836 3.488159 34 1 0 1.256596 6.300149 3.066247 35 1 0 0.164394 9.958032 1.144181 36 1 0 2.316751 8.932613 6.594998 37 1 0 1.725471 4.634653 10.041116 38 1 0 1.380377 5.360354 12.065936 39 1 0 0.823314 6.175946 14.312817 40 1 0 0.582280 10.201757 12.802083 41 1 0 1.142083 9.372496 10.533020 42 1 0 4.564308 8.564048 5.112236 43 1 0 4.818309 6.868955 5.598841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318712 0.000000 3 F 5.680069 5.451300 0.000000 4 O 2.811329 4.930302 4.245874 0.000000 5 H 2.811382 4.574938 4.583423 0.967064 0.000000 6 N 6.768946 5.085688 5.526901 4.154919 4.771689 7 N 6.438543 5.082267 3.533950 4.000697 4.689551 8 N 5.230821 5.232313 3.683845 2.861819 3.676903 9 N 2.618134 7.917686 4.765091 4.222695 4.236859 10 N 9.344772 15.109784 11.634051 11.738042 11.630226 11 C 7.188013 4.966397 4.748812 4.561293 5.184132 12 C 5.497359 5.220705 4.930439 3.010904 3.754770 13 C 4.161331 5.727879 3.009733 2.343333 3.202970 14 C 3.332594 4.909406 2.852579 1.416253 1.953852 15 C 4.632025 3.624692 2.368974 2.459522 2.576340 16 C 5.205039 2.352977 3.636700 2.772426 2.590022 17 C 6.537649 1.351048 4.100980 4.159237 3.929213 18 C 7.283884 2.374097 3.638780 5.056425 4.926526 19 C 6.881198 3.618818 2.376945 4.875354 4.906004 20 C 5.647802 4.081827 1.373894 3.762746 3.923508 21 C 2.817964 5.914025 2.882680 2.402403 2.654548 22 C 1.786371 6.872708 4.194268 2.881217 2.963768 23 C 1.688692 8.730054 6.616514 4.449716 4.378565 24 C 2.566707 8.874655 6.085426 4.913892 4.865445 25 C 3.988999 10.145948 7.094181 6.368370 6.295779 26 C 4.666466 11.244679 8.442193 7.306751 7.209395 27 C 6.045156 12.454274 9.465517 8.648801 8.542518 28 C 6.761525 12.677967 9.337391 9.151789 9.055594 29 C 6.319962 11.719778 8.141148 8.428117 8.353244 30 C 5.016424 10.430448 6.934065 7.046347 6.986096 31 C 8.179699 14.006587 10.582019 10.571987 10.468687 32 H 8.233228 5.183714 5.300362 5.573806 6.135519 33 H 4.937702 5.650661 5.544001 2.707221 3.437620 34 H 4.889131 2.570661 4.529869 2.407826 2.087333 35 H 8.317038 2.593972 4.548554 6.101768 5.919672 36 H 3.767369 6.177628 2.217900 3.380294 3.605292 37 H 2.420759 9.529026 7.683421 5.224415 5.118284 38 H 4.363904 11.258261 8.811044 7.137084 7.033501 39 H 6.726059 13.319854 10.486615 9.426897 9.309187 40 H 7.160585 12.082022 8.287241 9.066938 9.000597 41 H 4.979236 9.735984 6.004652 6.624862 6.589975 42 H 4.804247 6.184343 2.380545 3.300774 4.072563 43 H 3.742656 6.602976 3.929219 2.496239 3.433100 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196763 1.361844 0.000000 9 N 7.964302 6.871038 5.987985 0.000000 10 N 15.503531 14.273693 13.458598 7.608576 0.000000 11 C 1.360742 1.325008 2.083848 7.945138 15.440532 12 C 1.322571 2.218389 1.350131 6.762944 14.262556 13 C 3.600931 2.437668 1.443164 4.614079 12.026337 14 C 4.292496 3.359915 2.473518 3.782921 11.383067 15 C 4.279639 3.161910 2.852212 4.756920 12.220529 16 C 4.102420 3.631069 3.390329 5.755414 13.185470 17 C 4.671694 4.151321 4.318909 6.864461 14.115545 18 C 5.366384 4.319563 4.795027 7.139545 14.160344 19 C 5.468422 3.903118 4.403432 6.370211 13.286105 20 C 4.959083 3.295662 3.464306 5.174323 12.319383 21 C 5.728981 4.564374 3.759181 2.381925 9.942777 22 C 6.693703 5.781820 4.807185 1.344347 8.905786 23 C 8.399398 7.887539 6.730225 2.312847 7.760169 24 C 8.811875 7.939701 6.931455 1.342512 6.856720 25 C 10.227448 9.238473 8.287417 2.435815 5.391639 26 C 11.207339 10.386156 9.349875 3.715794 4.833415 27 C 12.527186 11.608420 10.619084 4.857975 3.511821 28 C 12.953704 11.812272 10.944555 5.063445 2.593494 29 C 12.122198 10.821711 10.057535 4.218330 3.513762 30 C 10.755919 9.504239 8.711027 2.834769 4.834042 31 C 14.352411 13.158087 12.321473 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884459 16.347630 33 H 2.154212 3.243322 2.132872 6.567998 13.967425 34 H 3.953983 4.050027 3.541994 5.920824 13.362432 35 H 6.123559 5.172194 5.774189 8.118828 14.960984 36 H 6.243737 4.727471 4.190994 2.554248 9.745631 37 H 9.115261 8.780305 7.566842 3.348357 7.685749 38 H 11.036308 10.428363 9.301740 4.070044 5.634891 39 H 13.314399 12.502062 11.462303 5.820975 3.492711 40 H 12.634182 11.183544 10.528282 4.858849 3.494973 41 H 10.178399 8.779046 8.096172 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687827 11.859449 43 H 4.009579 3.253652 2.080930 4.493860 11.714439 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265180 3.233839 1.550975 0.000000 15 C 3.971913 3.618002 2.530023 1.560412 0.000000 16 C 4.002917 3.692381 3.520587 2.558385 1.396160 17 C 4.348985 4.612614 4.642015 3.829898 2.399312 18 C 4.700097 5.373252 5.025076 4.363541 2.805747 19 C 4.639213 5.291557 4.370083 3.851269 2.418973 20 C 4.273146 4.486781 3.130159 2.580626 1.394435 21 C 5.617480 4.625593 2.490049 1.477070 2.480373 22 C 6.768128 5.484448 3.507599 2.567627 3.708454 23 C 8.742631 7.112222 5.515241 4.729006 5.961037 24 C 8.944848 7.552442 5.585344 4.790191 5.882485 25 C 10.300096 8.971046 6.901205 6.157003 7.165165 26 C 11.393319 9.919148 7.995019 7.283919 8.372471 27 C 12.659576 11.243544 9.235604 8.547244 9.577918 28 C 12.942241 11.705830 9.524313 8.844226 9.743475 29 C 11.996465 10.920452 8.631649 7.947137 8.732528 30 C 10.656356 9.554069 7.293528 6.574063 7.396594 31 C 14.310391 13.108475 10.893412 10.235440 11.097556 32 H 1.081430 3.131088 4.455478 5.214984 4.711921 33 H 3.148624 1.080192 2.848451 3.353999 4.040893 34 H 4.214580 3.477195 3.752405 2.774725 2.171229 35 H 5.412605 6.286583 6.087414 5.451040 3.892282 36 H 5.901956 5.250358 2.936657 2.194569 2.702202 37 H 9.566642 7.823358 6.415624 5.675977 6.927693 38 H 11.350020 9.733110 8.013095 7.316824 8.494199 39 H 13.517259 12.015765 10.101567 9.429881 10.507096 40 H 12.401033 11.477114 9.107739 8.450218 9.110035 41 H 9.968635 9.032385 6.689927 5.972366 6.661143 42 H 3.761707 3.344231 1.088305 2.184314 2.840413 43 H 4.131965 2.785623 1.092739 2.157086 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094947 4.360542 3.052889 22 C 4.639562 5.856454 6.295899 5.646377 4.386220 23 C 6.642558 7.909167 8.526682 8.008350 6.782555 24 C 6.752971 7.920953 8.319708 7.637003 6.439659 25 C 8.075369 9.173401 9.463940 8.711347 7.570263 26 C 9.202269 10.344283 10.727632 10.034665 8.878584 27 C 10.442627 11.534221 11.834943 11.092055 9.978611 28 C 10.692503 11.688209 11.826827 10.992850 9.953049 29 C 9.744916 10.670678 10.697423 9.802551 8.809027 30 C 8.407274 9.377735 9.465508 8.596537 7.548429 31 C 12.056650 13.013620 13.096543 12.237729 11.240503 32 H 4.641050 4.687586 4.859491 4.892456 4.801109 33 H 4.056574 5.136612 6.054545 6.015300 5.108427 34 H 1.083204 2.136745 3.404288 3.868271 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991820 4.933066 4.949422 3.989619 2.741288 37 H 7.513027 8.792455 9.487110 9.030886 7.814446 38 H 9.228453 10.433305 10.947833 10.342824 9.152112 39 H 11.324746 12.444133 12.804519 12.099010 10.971892 40 H 10.164275 10.995471 10.888597 9.933172 9.026116 41 H 7.732600 8.627841 8.604495 7.673999 6.671378 42 H 4.038993 4.978475 5.062102 4.155055 2.933910 43 H 4.375096 5.592713 6.074789 5.440205 4.165004 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431131 0.000000 24 C 3.529970 2.225857 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386669 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119591 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533631 7.740335 9.778902 9.931579 11.266307 33 H 4.651153 5.261429 6.571028 7.189277 8.628370 34 H 3.915700 4.709736 6.421333 6.752928 8.134820 35 H 6.147785 7.326570 9.532284 9.297908 10.398373 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193827 4.832914 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973360 6.200637 5.911686 4.624599 3.407432 41 H 4.495459 3.787057 4.072224 2.670344 2.149415 42 H 2.683398 3.808660 5.952657 5.779443 6.967440 43 H 2.784001 3.413201 5.047718 5.265527 6.579048 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393523 13.642548 13.874008 12.882166 11.556428 33 H 9.461103 10.813770 11.393138 10.718681 9.353632 34 H 9.148377 10.440643 10.827427 9.991983 8.636358 35 H 11.667334 12.741238 12.684596 11.531450 10.340528 36 H 6.254553 7.330965 7.328893 6.238520 4.937466 37 H 2.860453 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145767 1.084399 42 H 8.143759 9.297729 9.438465 8.448353 7.164834 43 H 7.551484 8.809416 9.207812 8.434151 7.113204 31 32 33 34 35 31 C 0.000000 32 H 15.227865 0.000000 33 H 12.806252 4.164263 0.000000 34 H 12.216869 4.936856 3.590277 0.000000 35 H 13.921306 5.387876 6.996640 4.274033 0.000000 36 H 8.643765 6.717508 5.447352 4.528342 5.949414 37 H 6.571829 10.620553 7.174509 7.186273 10.484788 38 H 4.577278 12.382460 9.169817 9.049471 11.912262 39 H 2.671372 14.520689 11.519312 11.255598 13.716825 40 H 2.673219 13.234632 11.362149 10.510174 11.667935 41 H 4.593361 10.820465 8.943914 8.074969 9.457749 42 H 10.758405 4.606084 3.834446 4.500252 6.086698 43 H 10.579552 5.162436 2.767637 4.407196 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178446 0.000000 39 H 8.330323 4.630000 2.454380 0.000000 40 H 6.568639 6.318424 4.961658 4.306689 0.000000 41 H 4.132960 4.798903 4.301615 4.960484 2.479859 42 H 2.717707 6.913248 8.291864 10.215123 8.813194 43 H 3.392462 5.855900 7.477872 9.611119 8.996566 41 42 43 41 H 0.000000 42 H 6.461433 0.000000 43 H 6.642927 1.781752 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): 0.3449983 0.0570266 0.0542945 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 2809.4439017926 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1126 484. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001875 0.000000150 0.000000146 2 9 0.000002029 0.000000259 -0.000000710 3 9 0.000002174 -0.000000832 -0.000000364 4 8 -0.000000257 -0.000000581 0.000000531 5 1 -0.000000422 -0.000000002 0.000000191 6 7 0.000001538 -0.000002612 0.000001379 7 7 0.000002941 -0.000002285 0.000000968 8 7 0.000000556 -0.000002088 0.000000831 9 7 -0.000000638 0.000000671 -0.000000288 10 7 -0.000002466 0.000002863 -0.000001038 11 6 0.000000949 -0.000002553 0.000000940 12 6 0.000000680 -0.000002273 0.000001249 13 6 0.000000529 -0.000001626 0.000000761 14 6 0.000000437 -0.000000571 0.000000236 15 6 0.000001300 -0.000000316 -0.000000281 16 6 0.000001309 -0.000000122 -0.000000247 17 6 0.000002096 0.000000048 -0.000000601 18 6 0.000003020 0.000000158 -0.000000754 19 6 0.000002945 -0.000000844 -0.000000745 20 6 0.000002254 -0.000000209 -0.000000320 21 6 0.000000375 -0.000000211 -0.000000068 22 6 -0.000000369 0.000000170 0.000000116 23 6 -0.000001919 0.000000629 0.000000385 24 6 -0.000001635 0.000000773 0.000000007 25 6 -0.000001739 0.000001307 -0.000000250 26 6 -0.000002636 0.000001511 -0.000000092 27 6 -0.000002840 0.000001955 -0.000000337 28 6 -0.000002102 0.000002104 -0.000000677 29 6 -0.000001169 0.000001826 -0.000000763 30 6 -0.000000983 0.000001450 -0.000000591 31 6 -0.000002294 0.000002518 -0.000000856 32 1 0.000002569 -0.000002898 0.000001009 33 1 -0.000000231 -0.000002063 0.000001339 34 1 0.000000635 -0.000000145 -0.000000126 35 1 0.000003522 0.000000143 -0.000001136 36 1 0.000000889 -0.000000140 -0.000000168 37 1 -0.000002895 0.000000738 0.000000430 38 1 -0.000003197 0.000001344 0.000000096 39 1 -0.000003547 0.000002103 -0.000000231 40 1 -0.000000613 0.000001994 -0.000001045 41 1 -0.000000269 0.000001262 -0.000000710 42 1 0.000001242 -0.000001771 0.000000715 43 1 0.000000106 -0.000001834 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000080 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 26 DE= -2.64D-11 DEPred=-6.23D-12 R= 4.23D+00 Trust test= 4.23D+00 RLast= 2.60D-05 DXMaxT set to 9.64D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00252 0.00591 0.00683 0.00953 0.01148 Eigenvalues --- 0.01245 0.01523 0.01586 0.01635 0.01792 Eigenvalues --- 0.01803 0.01828 0.01971 0.02041 0.02047 Eigenvalues --- 0.02060 0.02120 0.02127 0.02140 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02244 Eigenvalues --- 0.02246 0.02274 0.02365 0.02425 0.02434 Eigenvalues --- 0.02465 0.02470 0.03576 0.04622 0.05290 Eigenvalues --- 0.05425 0.05595 0.06597 0.07062 0.07497 Eigenvalues --- 0.08475 0.08567 0.09221 0.12639 0.13388 Eigenvalues --- 0.15160 0.15373 0.15859 0.15982 0.15999 Eigenvalues --- 0.16003 0.16005 0.16033 0.16042 0.16148 Eigenvalues --- 0.16378 0.17477 0.20343 0.21584 0.22127 Eigenvalues --- 0.22937 0.23126 0.23360 0.23640 0.23949 Eigenvalues --- 0.24041 0.24148 0.24612 0.24954 0.24979 Eigenvalues --- 0.25043 0.25108 0.25862 0.26087 0.26212 Eigenvalues --- 0.26685 0.30550 0.32178 0.33909 0.34063 Eigenvalues --- 0.34262 0.34653 0.34857 0.35030 0.35105 Eigenvalues --- 0.35145 0.35184 0.35280 0.35473 0.35659 Eigenvalues --- 0.35855 0.36309 0.36771 0.37743 0.39639 Eigenvalues --- 0.40423 0.41413 0.41568 0.41711 0.42311 Eigenvalues --- 0.43288 0.43682 0.44449 0.45035 0.45382 Eigenvalues --- 0.45751 0.46468 0.46670 0.46820 0.48804 Eigenvalues --- 0.48935 0.50885 0.51132 0.51552 0.52156 Eigenvalues --- 0.53091 0.54062 0.54620 0.55084 0.56100 Eigenvalues --- 0.59035 0.65737 1.22456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.36036164D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52170543D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000557 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 3.37575 0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19116 0.00000 0.00000 0.00000 0.00000 3.19117 R3 2.55311 -0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 -0.00000 0.00000 -0.00000 -0.00000 2.59628 R5 1.82749 0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.67633 -0.00000 0.00000 0.00000 0.00000 2.67633 R7 2.57143 0.00000 0.00000 0.00000 0.00000 2.57143 R8 2.49930 -0.00000 0.00000 -0.00000 -0.00000 2.49930 R9 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72718 0.00000 0.00000 -0.00000 -0.00000 2.72718 R13 2.54045 0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 R16 2.04361 0.00000 0.00000 -0.00000 -0.00000 2.04361 R17 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93092 0.00000 0.00000 0.00000 0.00000 2.93092 R19 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 R20 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R21 2.94875 0.00000 0.00000 0.00000 0.00000 2.94875 R22 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R23 2.63836 -0.00000 0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R25 2.62335 -0.00000 0.00000 -0.00000 -0.00000 2.62335 R26 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63832 -0.00000 0.00000 0.00000 0.00000 2.63832 R28 2.60898 -0.00000 0.00000 -0.00000 -0.00000 2.60898 R29 2.05834 -0.00000 0.00000 -0.00000 -0.00000 2.05834 R30 2.58799 -0.00000 0.00000 -0.00000 -0.00000 2.58799 R31 2.60767 0.00000 0.00000 0.00000 0.00000 2.60767 R32 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.76891 0.00000 0.00000 0.00000 0.00000 2.76891 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R38 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.65208 -0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65341 -0.00000 0.00000 0.00000 0.00000 2.65341 R43 2.69212 -0.00000 0.00000 -0.00000 -0.00000 2.69212 R44 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R45 2.04959 0.00000 0.00000 -0.00000 -0.00000 2.04959 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54885 0.00000 0.00000 -0.00000 -0.00000 1.54885 A2 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A3 1.78271 0.00000 0.00000 0.00000 0.00000 1.78271 A4 1.77509 -0.00000 0.00000 -0.00000 -0.00000 1.77509 A5 1.91583 0.00000 0.00000 0.00000 0.00000 1.91583 A6 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 0.00000 0.00000 0.00000 0.00000 1.95257 A9 2.02152 0.00000 0.00000 0.00000 0.00000 2.02152 A10 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A11 2.11456 -0.00000 0.00000 -0.00000 -0.00000 2.11456 A12 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 0.00000 0.00000 0.00000 0.00000 2.21879 A14 2.13489 0.00000 0.00000 -0.00000 -0.00000 2.13489 A15 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A16 1.88179 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A17 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A18 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A19 1.88681 -0.00000 0.00000 -0.00000 -0.00000 1.88681 A20 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 0.00000 0.00000 0.00000 0.00000 1.94330 A23 1.95909 -0.00000 0.00000 -0.00000 -0.00000 1.95909 A24 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A25 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A26 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A27 2.08979 -0.00000 0.00000 -0.00000 -0.00000 2.08979 A28 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A29 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 A30 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A31 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A32 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A33 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A34 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A35 2.12920 -0.00000 0.00000 -0.00000 -0.00000 2.12920 A36 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 A37 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A38 2.14910 0.00000 0.00000 0.00000 0.00000 2.14910 A39 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A40 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 A41 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A42 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A43 2.23311 -0.00000 0.00000 -0.00000 -0.00000 2.23311 A44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A45 2.00709 0.00000 0.00000 0.00000 0.00000 2.00709 A46 1.96760 0.00000 0.00000 -0.00000 -0.00000 1.96760 A47 2.18608 -0.00000 0.00000 -0.00000 -0.00000 2.18608 A48 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 A49 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A50 2.09819 0.00000 0.00000 -0.00000 -0.00000 2.09819 A51 2.23214 0.00000 0.00000 0.00000 0.00000 2.23214 A52 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A53 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A54 2.18108 0.00000 0.00000 -0.00000 -0.00000 2.18108 A55 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A56 2.08570 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A57 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A58 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A59 2.10386 -0.00000 0.00000 0.00000 0.00000 2.10386 A60 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A61 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A62 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A63 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A64 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A65 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09558 -0.00000 0.00000 0.00000 0.00000 2.09558 A67 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A71 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A74 3.14177 -0.00000 0.00000 0.00000 0.00000 3.14177 D1 -0.01465 -0.00000 0.00000 -0.00001 -0.00001 -0.01466 D2 3.06943 -0.00000 0.00000 -0.00001 -0.00001 3.06942 D3 0.00539 0.00000 0.00000 0.00001 0.00001 0.00540 D4 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D5 -2.98256 -0.00000 0.00000 -0.00000 -0.00000 -2.98256 D6 -0.93803 -0.00000 0.00000 -0.00000 -0.00000 -0.93804 D7 1.21066 -0.00000 0.00000 -0.00000 -0.00000 1.21066 D8 0.00315 0.00000 0.00000 0.00002 0.00002 0.00316 D9 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D10 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D11 3.13385 -0.00000 0.00000 -0.00001 -0.00001 3.13384 D12 -0.01324 0.00000 0.00000 0.00002 0.00002 -0.01322 D13 -3.03354 0.00000 0.00000 0.00001 0.00001 -3.03352 D14 0.00626 -0.00000 0.00000 -0.00002 -0.00002 0.00624 D15 -3.12509 -0.00000 0.00000 -0.00000 -0.00000 -3.12510 D16 0.01654 -0.00000 0.00000 -0.00001 -0.00001 0.01654 D17 -3.12871 -0.00000 0.00000 -0.00001 -0.00001 -3.12872 D18 3.02358 -0.00000 0.00000 -0.00000 -0.00000 3.02358 D19 -0.12168 -0.00000 0.00000 0.00000 0.00000 -0.12168 D20 1.72706 0.00000 0.00000 0.00001 0.00001 1.72707 D21 -0.39095 0.00000 0.00000 0.00001 0.00001 -0.39094 D22 -2.47030 0.00000 0.00000 0.00001 0.00001 -2.47030 D23 -1.26722 -0.00000 0.00000 -0.00000 -0.00000 -1.26723 D24 2.89795 -0.00000 0.00000 -0.00000 -0.00000 2.89795 D25 0.81860 -0.00000 0.00000 -0.00000 -0.00000 0.81860 D26 0.02004 0.00000 0.00000 0.00001 0.00001 0.02005 D27 -3.06622 0.00000 0.00000 0.00000 0.00000 -3.06622 D28 -0.01622 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D30 1.18757 0.00000 0.00000 0.00001 0.00001 1.18758 D31 -0.88733 0.00000 0.00000 0.00001 0.00001 -0.88732 D32 -2.98648 -0.00000 0.00000 0.00001 0.00001 -2.98648 D33 -3.00494 0.00000 0.00000 0.00001 0.00001 -3.00494 D34 1.20334 0.00000 0.00000 0.00001 0.00001 1.20335 D35 -0.89582 -0.00000 0.00000 0.00001 0.00001 -0.89581 D36 -0.91277 0.00000 0.00000 0.00001 0.00001 -0.91276 D37 -2.98767 0.00000 0.00000 0.00001 0.00001 -2.98767 D38 1.19635 -0.00000 0.00000 0.00001 0.00001 1.19636 D39 -0.08353 -0.00000 0.00000 -0.00000 -0.00000 -0.08353 D40 -3.10279 -0.00000 0.00000 -0.00000 -0.00000 -3.10279 D41 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 D42 -1.10746 -0.00000 0.00000 -0.00000 -0.00000 -1.10746 D43 -2.25982 0.00000 0.00000 0.00000 0.00000 -2.25982 D44 1.00411 0.00000 0.00000 0.00000 0.00000 1.00411 D45 0.20831 -0.00000 0.00000 -0.00000 -0.00000 0.20831 D46 -2.95903 -0.00000 0.00000 -0.00000 -0.00000 -2.95903 D47 -1.81544 -0.00000 0.00000 -0.00000 -0.00000 -1.81544 D48 1.30040 0.00000 0.00000 0.00000 0.00000 1.30040 D49 2.37538 -0.00000 0.00000 -0.00000 -0.00000 2.37538 D50 -0.79196 -0.00000 0.00000 -0.00000 -0.00000 -0.79196 D51 -3.04085 -0.00000 0.00000 0.00000 0.00000 -3.04085 D52 0.04488 -0.00000 0.00000 0.00000 0.00000 0.04488 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06815 -0.00000 0.00000 0.00000 0.00000 3.06815 D55 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03185 0.00000 0.00000 0.00000 0.00000 -3.03185 D58 0.04799 -0.00000 0.00000 -0.00000 -0.00000 0.04799 D59 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D60 -0.03599 -0.00000 0.00000 -0.00000 -0.00000 -0.03599 D61 0.05605 0.00000 0.00000 0.00000 0.00000 0.05605 D62 -3.12320 0.00000 0.00000 -0.00000 -0.00000 -3.12320 D63 -3.11991 -0.00000 0.00000 -0.00000 -0.00000 -3.11991 D64 0.05919 0.00000 0.00000 -0.00000 -0.00000 0.05919 D65 0.05977 -0.00000 0.00000 0.00000 0.00000 0.05977 D66 -3.04431 0.00000 0.00000 0.00000 0.00000 -3.04431 D67 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D68 3.07297 -0.00000 0.00000 -0.00000 -0.00000 3.07297 D69 3.05417 -0.00000 0.00000 0.00000 0.00000 3.05418 D70 -0.02421 0.00000 0.00000 0.00000 0.00000 -0.02421 D71 0.03387 -0.00000 0.00000 -0.00000 -0.00000 0.03387 D72 3.11296 0.00000 0.00000 -0.00000 -0.00000 3.11296 D73 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08242 D74 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D75 0.00483 -0.00000 0.00000 -0.00001 -0.00001 0.00483 D76 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D77 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12652 D78 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D79 -3.08459 0.00000 0.00000 -0.00000 -0.00000 -3.08459 D80 0.05399 0.00000 0.00000 -0.00000 -0.00000 0.05399 D81 0.06361 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0.00000 0.00000 0.00019 D100 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D101 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.011415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174852 5.357613 7.774962 2 9 0 0.039609 7.368132 1.069590 3 9 0 2.828314 10.167435 4.825080 4 8 0 2.568635 5.935589 5.052018 5 1 0 1.619175 5.751970 5.047415 6 7 0 4.947065 6.167923 1.653119 7 7 0 4.799593 8.214662 2.636588 8 7 0 4.641190 7.222417 3.555814 9 7 0 1.772405 7.738698 8.786446 10 7 0 0.084543 9.096539 16.080130 11 6 0 4.982947 7.521869 1.522109 12 6 0 4.720427 6.019618 2.947659 13 6 0 4.278864 7.531952 4.918029 14 6 0 2.759085 7.335059 5.156841 15 6 0 1.972236 8.099949 4.047473 16 6 0 1.290814 7.382802 3.062269 17 6 0 0.697463 8.074377 2.014987 18 6 0 0.725167 9.468178 1.939160 19 6 0 1.427213 10.161284 2.904990 20 6 0 2.045516 9.486979 3.924084 21 6 0 2.369540 7.854640 6.483500 22 6 0 2.085674 7.135573 7.626544 23 6 0 1.805847 5.513284 9.415475 24 6 0 1.625904 6.854770 9.786220 25 6 0 1.295624 7.315511 11.137358 26 6 0 1.203363 6.420592 12.213678 27 6 0 0.891793 6.872697 13.484796 28 6 0 0.666041 8.240709 13.701974 29 6 0 0.757016 9.144982 12.631658 30 6 0 1.069205 8.681610 11.365659 31 6 0 0.346539 8.710747 15.008305 32 1 0 5.158812 8.018017 0.577441 33 1 0 4.610644 5.090837 3.488149 34 1 0 1.256596 6.300146 3.066249 35 1 0 0.164400 9.958027 1.144176 36 1 0 2.316751 8.932613 6.594998 37 1 0 1.725470 4.634653 10.041117 38 1 0 1.380374 5.360355 12.065937 39 1 0 0.823314 6.175947 14.312818 40 1 0 0.582283 10.201758 12.802085 41 1 0 1.142083 9.372496 10.533021 42 1 0 4.564310 8.564041 5.112243 43 1 0 4.818307 6.868946 5.598840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318706 0.000000 3 F 5.680071 5.451300 0.000000 4 O 2.811325 4.930303 4.245875 0.000000 5 H 2.811371 4.574942 4.583425 0.967064 0.000000 6 N 6.768954 5.085679 5.526892 4.154928 4.771700 7 N 6.438547 5.082278 3.533944 4.000706 4.689563 8 N 5.230825 5.232312 3.683841 2.861824 3.676910 9 N 2.618134 7.917686 4.765095 4.222693 4.236852 10 N 9.344772 15.109788 11.634056 11.738039 11.630220 11 C 7.188015 4.966387 4.748798 4.561298 5.184138 12 C 5.497368 5.220699 4.930435 3.010913 3.754781 13 C 4.161332 5.727879 3.009736 2.343333 3.202971 14 C 3.332593 4.909406 2.852581 1.416253 1.953852 15 C 4.632022 3.624692 2.368975 2.459523 2.576342 16 C 5.205035 2.352976 3.636700 2.772427 2.590027 17 C 6.537644 1.351048 4.100980 4.159237 3.929217 18 C 7.283880 2.374096 3.638780 5.056426 4.926530 19 C 6.881195 3.618817 2.376945 4.875354 4.906005 20 C 5.647801 4.081827 1.373894 3.762746 3.923510 21 C 2.817964 5.914025 2.882682 2.402402 2.654545 22 C 1.786372 6.872707 4.194270 2.881214 2.963762 23 C 1.688692 8.730054 6.616517 4.449713 4.378557 24 C 2.566707 8.874656 6.085430 4.913889 4.865438 25 C 3.988999 10.145949 7.094185 6.368368 6.295772 26 C 4.666467 11.244680 8.442196 7.306748 7.209388 27 C 6.045157 12.454276 9.465521 8.648798 8.542511 28 C 6.761526 12.677970 9.337395 9.151786 9.055588 29 C 6.319963 11.719782 8.141152 8.428115 8.353239 30 C 5.016425 10.430451 6.934069 7.046345 6.986090 31 C 8.179699 14.006590 10.582024 10.571985 10.468681 32 H 8.233230 5.183705 5.300345 5.573810 6.135525 33 H 4.937714 5.650651 5.544000 2.707230 3.437630 34 H 4.889124 2.570661 4.529869 2.407826 2.087338 35 H 8.317034 2.593972 4.548554 6.101769 5.919676 36 H 3.767370 6.177629 2.217903 3.380293 3.605289 37 H 2.420759 9.529026 7.683423 5.224411 5.118277 38 H 4.363905 11.258261 8.811048 7.137080 7.033494 39 H 6.726060 13.319856 10.486619 9.426894 9.309180 40 H 7.160585 12.082026 8.287246 9.066936 9.000592 41 H 4.979236 9.735987 6.004656 6.624860 6.589969 42 H 4.804245 6.184348 2.380550 3.300774 4.072563 43 H 3.742658 6.602973 3.929225 2.496236 3.433097 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964305 6.871038 5.987986 0.000000 10 N 15.503534 14.273690 13.458598 7.608577 0.000000 11 C 1.360742 1.325007 2.083848 7.945135 15.440528 12 C 1.322571 2.218389 1.350131 6.762950 14.262561 13 C 3.600931 2.437668 1.443164 4.614079 12.026336 14 C 4.292497 3.359918 2.473519 3.782921 11.383067 15 C 4.279633 3.161915 2.852211 4.756921 12.220532 16 C 4.102414 3.631078 3.390329 5.755414 13.185472 17 C 4.671683 4.151329 4.318907 6.864461 14.115549 18 C 5.366370 4.319567 4.795023 7.139547 14.160351 19 C 5.468406 3.903117 4.403426 6.370212 13.286112 20 C 4.959073 3.295661 3.464302 5.174324 12.319387 21 C 5.728982 4.564374 3.759181 2.381926 9.942777 22 C 6.693707 5.781820 4.807187 1.344347 8.905786 23 C 8.399403 7.887539 6.730225 2.312847 7.760169 24 C 8.811879 7.939701 6.931456 1.342513 6.856721 25 C 10.227452 9.238472 8.287417 2.435815 5.391639 26 C 11.207344 10.386155 9.349876 3.715795 4.833415 27 C 12.527191 11.608418 10.619084 4.857976 3.511821 28 C 12.953707 11.812269 10.944555 5.063445 2.593493 29 C 12.122200 10.821707 10.057535 4.218331 3.513762 30 C 10.755922 9.504236 8.711027 2.834769 4.834042 31 C 14.352414 13.158084 12.321473 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884454 16.347623 33 H 2.154212 3.243323 2.132872 6.568007 13.967434 34 H 3.953982 4.050038 3.541995 5.920822 13.362433 35 H 6.123544 5.172198 5.774185 8.118829 14.960991 36 H 6.243735 4.727469 4.190993 2.554249 9.745633 37 H 9.115268 8.780305 7.566842 3.348358 7.685749 38 H 11.036314 10.428363 9.301741 4.070045 5.634891 39 H 13.314404 12.502059 11.462304 5.820975 3.492711 40 H 12.634183 11.183540 10.528282 4.858849 3.494973 41 H 10.178401 8.779044 8.096172 2.473283 5.653756 42 H 4.225331 2.511233 2.056292 4.687824 11.859444 43 H 4.009580 3.253650 2.080930 4.493865 11.714441 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265177 3.233841 1.550976 0.000000 15 C 3.971904 3.617999 2.530024 1.560412 0.000000 16 C 4.002908 3.692378 3.520587 2.558385 1.396160 17 C 4.348972 4.612608 4.642015 3.829899 2.399312 18 C 4.700079 5.373243 5.025077 4.363542 2.805747 19 C 4.639193 5.291548 4.370084 3.851269 2.418971 20 C 4.273131 4.486775 3.130160 2.580627 1.394435 21 C 5.617475 4.625597 2.490049 1.477069 2.480374 22 C 6.768126 5.484454 3.507599 2.567627 3.708454 23 C 8.742631 7.112228 5.515238 4.729005 5.961037 24 C 8.944847 7.552448 5.585343 4.790191 5.882485 25 C 10.300094 8.971052 6.901204 6.157003 7.165166 26 C 11.393318 9.919154 7.995018 7.283918 8.372473 27 C 12.659574 11.243550 9.235603 8.547244 9.577920 28 C 12.942237 11.705835 9.524312 8.844226 9.743477 29 C 11.996461 10.920456 8.631649 7.947138 8.732530 30 C 10.656352 9.554074 7.293528 6.574063 7.396596 31 C 14.310387 13.108479 10.893411 10.235440 11.097558 32 H 1.081430 3.131088 4.455477 5.214981 4.711911 33 H 3.148624 1.080192 2.848451 3.354003 4.040890 34 H 4.214577 3.477195 3.752404 2.774724 2.171228 35 H 5.412587 6.286573 6.087415 5.451040 3.892282 36 H 5.901948 5.250359 2.936658 2.194569 2.702203 37 H 9.566643 7.823365 6.415621 5.675976 6.927694 38 H 11.350021 9.733117 8.013093 7.316823 8.494200 39 H 13.517258 12.015771 10.101566 9.429881 10.507098 40 H 12.401028 11.477118 9.107739 8.450218 9.110038 41 H 9.968630 9.032389 6.689928 5.972366 6.661145 42 H 3.761707 3.344231 1.088305 2.184314 2.840417 43 H 4.131967 2.785623 1.092739 2.157086 3.467309 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396137 0.000000 19 C 2.786271 2.383237 1.380613 0.000000 20 C 2.395801 2.730814 2.384030 1.369503 0.000000 21 C 3.618163 4.776163 5.094948 4.360542 3.052889 22 C 4.639561 5.856454 6.295900 5.646377 4.386220 23 C 6.642558 7.909168 8.526684 8.008351 6.782556 24 C 6.752971 7.920954 8.319710 7.637005 6.439661 25 C 8.075371 9.173403 9.463944 8.711350 7.570266 26 C 9.202270 10.344285 10.727635 10.034668 8.878587 27 C 10.442628 11.534223 11.834947 11.092059 9.978614 28 C 10.692505 11.688213 11.826833 10.992855 9.953053 29 C 9.744918 10.670682 10.697429 9.802557 8.809031 30 C 8.407276 9.377739 9.465513 8.596542 7.548432 31 C 12.056652 13.013624 13.096549 12.237735 11.240507 32 H 4.641043 4.687573 4.859471 4.892434 4.801092 33 H 4.056568 5.136604 6.054536 6.015292 5.108423 34 H 1.083204 2.136745 3.404288 3.868269 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389451 36 H 3.991821 4.933068 4.949424 3.989621 2.741290 37 H 7.513027 8.792455 9.487111 9.030888 7.814448 38 H 9.228453 10.433306 10.947836 10.342827 9.152115 39 H 11.324747 12.444136 12.804523 12.099014 10.971895 40 H 10.164278 10.995476 10.888603 9.933178 9.026120 41 H 7.732602 8.627844 8.604500 7.674005 6.671382 42 H 4.038997 4.978481 5.062109 4.155061 2.933916 43 H 4.375094 5.592711 6.074789 5.440206 4.165006 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431132 0.000000 24 C 3.529971 2.225858 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386670 3.770769 2.422731 28 C 7.426798 6.336208 5.206926 4.263249 2.798146 29 C 6.485759 5.554658 4.963176 3.754538 2.422808 30 C 5.119592 4.171861 3.792644 2.478283 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533626 7.740332 9.778901 9.931576 11.266303 33 H 4.651159 5.261438 6.571039 7.189287 8.628380 34 H 3.915699 4.709734 6.421331 6.752926 8.134820 35 H 6.147785 7.326570 9.532286 9.297910 10.398377 36 H 1.085009 2.084906 4.461830 3.870220 4.928565 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193828 4.832914 2.688747 2.736909 2.166121 39 H 8.155185 6.871731 5.038696 4.647046 3.406645 40 H 6.973361 6.200637 5.911686 4.624599 3.407432 41 H 4.495460 3.787057 4.072224 2.670344 2.149415 42 H 2.683396 3.808657 5.952651 5.779438 6.967435 43 H 2.784004 3.413204 5.047716 5.265529 6.579050 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713753 32 H 12.393521 13.642544 13.874003 12.882159 11.556422 33 H 9.461114 10.813780 11.393148 10.718690 9.353641 34 H 9.148377 10.440642 10.827428 9.991983 8.636359 35 H 11.667338 12.741242 12.684602 11.531457 10.340533 36 H 6.254554 7.330967 7.328894 6.238521 4.937467 37 H 2.860454 4.190797 5.246705 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412410 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145768 1.084399 42 H 8.143753 9.297724 9.438460 8.448349 7.164830 43 H 7.551485 8.809417 9.207813 8.434154 7.113207 31 32 33 34 35 31 C 0.000000 32 H 15.227859 0.000000 33 H 12.806262 4.164263 0.000000 34 H 12.216869 4.936854 3.590273 0.000000 35 H 13.921313 5.387855 6.996630 4.274033 0.000000 36 H 8.643766 6.717498 5.447357 4.528342 5.949416 37 H 6.571830 10.620553 7.174519 7.186271 10.484790 38 H 4.577278 12.382459 9.169827 9.049470 11.912264 39 H 2.671372 14.520686 11.519323 11.255597 13.716830 40 H 2.673219 13.234624 11.362157 10.510175 11.667942 41 H 4.593361 10.820458 8.943922 8.074969 9.457755 42 H 10.758400 4.606083 3.834446 4.500254 6.086704 43 H 10.579554 5.162437 2.767637 4.407191 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540561 0.000000 38 H 6.600682 2.178446 0.000000 39 H 8.330324 4.630000 2.454380 0.000000 40 H 6.568641 6.318424 4.961658 4.306689 0.000000 41 H 4.132961 4.798903 4.301615 4.960484 2.479859 42 H 2.717707 6.913242 8.291858 10.215117 8.813191 43 H 3.392467 5.855897 7.477872 9.611120 8.996570 41 42 43 41 H 0.000000 42 H 6.461430 0.000000 43 H 6.642931 1.781751 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): 0.3449987 0.0570266 0.0542945 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 2809.4439551616 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2333 1555. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1100 491. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001230 0.000000235 0.000000848 2 9 0.000001965 0.000000115 -0.000000828 3 9 0.000002285 -0.000000836 -0.000000191 4 8 -0.000000196 -0.000000603 0.000000244 5 1 -0.000000507 0.000000015 0.000000018 6 7 0.000000224 -0.000002525 0.000001025 7 7 0.000000156 -0.000002366 0.000000575 8 7 0.000001936 -0.000002089 0.000001068 9 7 -0.000000490 0.000000445 0.000000043 10 7 -0.000002465 0.000002847 -0.000001072 11 6 0.000003659 -0.000002693 0.000001315 12 6 0.000000234 -0.000002081 0.000001338 13 6 0.000000726 -0.000001622 0.000000911 14 6 0.000000512 -0.000000683 0.000000239 15 6 0.000001479 -0.000000561 0.000000025 16 6 0.000001299 -0.000000243 -0.000000282 17 6 0.000002042 0.000000052 -0.000000589 18 6 0.000002814 -0.000000500 -0.000001017 19 6 0.000002960 0.000000687 -0.000000820 20 6 0.000002440 -0.000000758 -0.000000127 21 6 0.000000302 -0.000000204 0.000000113 22 6 -0.000000858 0.000000059 -0.000000034 23 6 -0.000002542 0.000000668 -0.000000091 24 6 -0.000001257 0.000000949 -0.000000050 25 6 -0.000001666 0.000001271 -0.000000386 26 6 -0.000002627 0.000001551 -0.000000194 27 6 -0.000002822 0.000001940 -0.000000378 28 6 -0.000002090 0.000002050 -0.000000740 29 6 -0.000001183 0.000001842 -0.000000781 30 6 -0.000000972 0.000001323 -0.000000641 31 6 -0.000002307 0.000002574 -0.000000741 32 1 0.000002593 -0.000002904 0.000000988 33 1 -0.000000206 -0.000002117 0.000001362 34 1 0.000000622 -0.000000191 -0.000000121 35 1 0.000003496 0.000000232 -0.000001201 36 1 0.000000944 -0.000000109 -0.000000165 37 1 -0.000002895 0.000000914 0.000000295 38 1 -0.000003216 0.000001402 0.000000116 39 1 -0.000003549 0.000002100 -0.000000214 40 1 -0.000000615 0.000002007 -0.000001036 41 1 -0.000000270 0.000001269 -0.000000679 42 1 0.000001243 -0.000001657 0.000000692 43 1 0.000000028 -0.000001807 0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003659 RMS 0.000001471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000855 RMS 0.000000141 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 27 DE= 5.96D-11 DEPred=-2.01D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00250 0.00561 0.00714 0.00953 0.01133 Eigenvalues --- 0.01231 0.01519 0.01581 0.01667 0.01798 Eigenvalues --- 0.01805 0.01828 0.01973 0.02040 0.02044 Eigenvalues --- 0.02056 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02189 0.02206 0.02212 0.02245 Eigenvalues --- 0.02265 0.02285 0.02386 0.02422 0.02454 Eigenvalues --- 0.02462 0.02562 0.03605 0.04616 0.05291 Eigenvalues --- 0.05446 0.05617 0.06593 0.07066 0.07503 Eigenvalues --- 0.08478 0.08567 0.09197 0.12668 0.13249 Eigenvalues --- 0.15158 0.15374 0.15854 0.15981 0.16000 Eigenvalues --- 0.16003 0.16005 0.16032 0.16044 0.16144 Eigenvalues --- 0.16422 0.17474 0.20339 0.21564 0.22126 Eigenvalues --- 0.22921 0.23104 0.23434 0.23644 0.23936 Eigenvalues --- 0.24041 0.24183 0.24616 0.24953 0.24972 Eigenvalues --- 0.25046 0.25111 0.25871 0.26085 0.26213 Eigenvalues --- 0.26685 0.30692 0.32191 0.33874 0.34059 Eigenvalues --- 0.34263 0.34666 0.34857 0.35033 0.35105 Eigenvalues --- 0.35144 0.35185 0.35280 0.35481 0.35660 Eigenvalues --- 0.35833 0.36335 0.36830 0.37712 0.39664 Eigenvalues --- 0.40344 0.41364 0.41571 0.41783 0.42309 Eigenvalues --- 0.43266 0.43667 0.44390 0.45090 0.45382 Eigenvalues --- 0.45782 0.46465 0.46670 0.46782 0.48921 Eigenvalues --- 0.48957 0.50927 0.51164 0.51602 0.52290 Eigenvalues --- 0.53094 0.54060 0.54621 0.55054 0.56104 Eigenvalues --- 0.59017 0.65718 1.22451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.95193076D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49912181D-03 Quartic linear search produced a step of -0.88327. Iteration 1 RMS(Cart)= 0.00001454 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 3.37575 -0.00000 -0.00000 -0.00000 -0.00000 3.37575 R2 3.19117 -0.00000 -0.00000 0.00000 -0.00000 3.19117 R3 2.55311 0.00000 0.00000 -0.00000 0.00000 2.55311 R4 2.59628 -0.00000 0.00000 -0.00000 -0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 0.00000 -0.00000 0.00000 0.00000 2.67633 R7 2.57143 -0.00000 -0.00000 0.00000 0.00000 2.57143 R8 2.49930 0.00000 0.00000 0.00000 0.00000 2.49930 R9 2.57351 -0.00000 -0.00000 0.00000 0.00000 2.57351 R10 2.50390 0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 -0.00000 -0.00000 0.00000 -0.00000 2.55138 R12 2.72718 -0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 -0.00000 0.00000 0.00000 0.00000 2.54045 R14 2.53698 -0.00000 -0.00000 0.00000 -0.00000 2.53698 R15 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R17 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R18 2.93092 -0.00000 -0.00000 -0.00000 -0.00000 2.93092 R19 2.05660 0.00000 0.00000 -0.00000 0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 -0.00000 -0.00000 -0.00000 -0.00000 2.94875 R22 2.79126 0.00000 0.00000 -0.00000 0.00000 2.79126 R23 2.63836 0.00000 0.00000 -0.00000 0.00000 2.63836 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62335 0.00000 0.00000 -0.00000 0.00000 2.62335 R26 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R27 2.63832 0.00000 -0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 0.00000 0.00000 -0.00000 0.00000 2.60898 R29 2.05834 0.00000 0.00000 -0.00000 0.00000 2.05834 R30 2.58799 0.00000 0.00000 -0.00000 0.00000 2.58799 R31 2.60767 -0.00000 -0.00000 0.00000 -0.00000 2.60767 R32 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.04395 -0.00000 -0.00000 0.00000 0.00000 2.04395 R35 2.76891 -0.00000 -0.00000 0.00000 -0.00000 2.76891 R36 2.65091 -0.00000 -0.00000 0.00000 0.00000 2.65091 R37 2.65210 -0.00000 -0.00000 -0.00000 -0.00000 2.65210 R38 2.61658 -0.00000 -0.00000 -0.00000 -0.00000 2.61658 R39 2.05039 -0.00000 -0.00000 0.00000 0.00000 2.05039 R40 2.65208 -0.00000 -0.00000 0.00000 -0.00000 2.65208 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65341 -0.00000 -0.00000 -0.00000 -0.00000 2.65341 R43 2.69212 0.00000 0.00000 0.00000 0.00000 2.69212 R44 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R45 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R46 2.04922 0.00000 -0.00000 0.00000 0.00000 2.04922 A1 1.54885 -0.00000 0.00000 0.00000 0.00000 1.54885 A2 1.89653 -0.00000 -0.00000 -0.00000 -0.00000 1.89653 A3 1.78271 -0.00000 -0.00000 0.00000 -0.00000 1.78271 A4 1.77509 0.00000 0.00000 -0.00000 -0.00000 1.77509 A5 1.91583 -0.00000 -0.00000 0.00000 -0.00000 1.91583 A6 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 -0.00000 -0.00000 0.00000 -0.00000 2.25362 A8 1.95257 -0.00000 -0.00000 -0.00000 -0.00000 1.95257 A9 2.02152 -0.00000 -0.00000 0.00000 -0.00000 2.02152 A10 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A11 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A12 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 -0.00000 -0.00000 -0.00000 -0.00000 2.21879 A14 2.13489 0.00000 0.00000 0.00000 0.00000 2.13489 A15 1.94349 -0.00000 -0.00000 0.00000 -0.00000 1.94349 A16 1.88178 0.00000 0.00000 -0.00000 -0.00000 1.88178 A17 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A18 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A19 1.88681 0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 -0.00000 0.00000 -0.00000 0.00000 1.91212 A21 1.81916 -0.00000 0.00000 0.00000 0.00000 1.81916 A22 1.94330 -0.00000 -0.00000 0.00000 -0.00000 1.94330 A23 1.95909 0.00000 0.00000 -0.00000 0.00000 1.95909 A24 1.89908 0.00000 -0.00000 -0.00000 -0.00000 1.89908 A25 1.93057 -0.00000 -0.00000 -0.00000 -0.00000 1.93057 A26 1.91042 -0.00000 -0.00000 0.00000 0.00000 1.91042 A27 2.08979 0.00000 0.00000 -0.00000 0.00000 2.08979 A28 2.12233 -0.00000 -0.00000 0.00000 -0.00000 2.12233 A29 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 A30 2.07724 -0.00000 -0.00000 0.00000 -0.00000 2.07724 A31 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A32 2.07967 -0.00000 -0.00000 -0.00000 -0.00000 2.07967 A33 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 A34 2.08693 0.00000 0.00000 -0.00000 0.00000 2.08693 A35 2.12920 0.00000 0.00000 0.00000 0.00000 2.12920 A36 2.06381 0.00000 0.00000 -0.00000 0.00000 2.06381 A37 2.06962 -0.00000 -0.00000 0.00000 0.00000 2.06962 A38 2.14910 -0.00000 -0.00000 0.00000 -0.00000 2.14910 A39 2.09782 -0.00000 -0.00000 0.00000 -0.00000 2.09782 A40 2.05393 -0.00000 -0.00000 0.00000 -0.00000 2.05393 A41 2.09599 0.00000 -0.00000 0.00000 -0.00000 2.09599 A42 2.13161 0.00000 0.00000 -0.00000 0.00000 2.13161 A43 2.23311 0.00000 0.00000 -0.00000 0.00000 2.23311 A44 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 A45 2.00709 -0.00000 -0.00000 -0.00000 -0.00000 2.00709 A46 1.96760 -0.00000 0.00000 0.00000 0.00000 1.96760 A47 2.18608 0.00000 0.00000 -0.00000 0.00000 2.18608 A48 2.12804 -0.00000 -0.00000 0.00000 -0.00000 2.12804 A49 1.95281 0.00000 0.00000 -0.00000 -0.00000 1.95281 A50 2.09819 -0.00000 0.00000 0.00000 0.00000 2.09819 A51 2.23214 -0.00000 -0.00000 -0.00000 -0.00000 2.23214 A52 2.00276 0.00000 -0.00000 0.00000 -0.00000 2.00276 A53 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09934 A54 2.18108 0.00000 0.00000 -0.00000 -0.00000 2.18108 A55 2.11968 -0.00000 -0.00000 -0.00000 -0.00000 2.11968 A56 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A57 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A58 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A59 2.10386 -0.00000 -0.00000 -0.00000 -0.00000 2.10386 A60 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A61 2.09040 -0.00000 -0.00000 0.00000 -0.00000 2.09040 A62 2.10067 0.00000 0.00000 -0.00000 0.00000 2.10067 A63 2.09211 -0.00000 0.00000 0.00000 0.00000 2.09211 A64 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A65 2.09393 0.00000 0.00000 -0.00000 0.00000 2.09393 A66 2.09558 0.00000 -0.00000 0.00000 -0.00000 2.09558 A67 2.09017 -0.00000 -0.00000 0.00000 0.00000 2.09017 A68 2.09125 -0.00000 0.00000 -0.00000 0.00000 2.09125 A69 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10734 0.00000 -0.00000 -0.00000 -0.00000 2.10734 A71 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 3.14169 -0.00000 -0.00000 0.00000 -0.00000 3.14169 A74 3.14177 -0.00000 -0.00000 -0.00000 -0.00000 3.14177 D1 -0.01466 0.00000 0.00001 0.00000 0.00001 -0.01465 D2 3.06942 0.00000 0.00000 0.00000 0.00001 3.06943 D3 0.00540 -0.00000 -0.00001 -0.00000 -0.00001 0.00539 D4 3.13763 -0.00000 -0.00000 -0.00000 -0.00000 3.13763 D5 -2.98256 0.00000 0.00000 0.00000 0.00001 -2.98255 D6 -0.93804 0.00000 0.00000 0.00000 0.00001 -0.93803 D7 1.21066 0.00000 0.00000 0.00000 0.00001 1.21067 D8 0.00316 -0.00000 -0.00001 0.00000 -0.00001 0.00315 D9 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D10 -0.01163 0.00000 0.00000 -0.00000 0.00000 -0.01163 D11 3.13384 0.00000 0.00001 -0.00000 0.00000 3.13384 D12 -0.01322 -0.00000 -0.00001 0.00000 -0.00001 -0.01324 D13 -3.03352 -0.00000 -0.00001 0.00000 -0.00001 -3.03353 D14 0.00624 0.00000 0.00002 -0.00000 0.00002 0.00625 D15 -3.12510 0.00000 0.00000 0.00000 0.00000 -3.12509 D16 0.01654 0.00000 0.00001 0.00000 0.00001 0.01654 D17 -3.12872 0.00000 0.00001 -0.00000 0.00001 -3.12871 D18 3.02358 0.00000 0.00000 -0.00000 0.00000 3.02358 D19 -0.12168 0.00000 -0.00000 -0.00000 -0.00000 -0.12168 D20 1.72707 -0.00000 -0.00000 -0.00001 -0.00001 1.72706 D21 -0.39094 -0.00000 -0.00000 -0.00000 -0.00001 -0.39095 D22 -2.47030 -0.00000 -0.00000 -0.00000 -0.00001 -2.47031 D23 -1.26723 0.00000 0.00000 -0.00000 -0.00000 -1.26723 D24 2.89795 0.00000 0.00000 -0.00000 -0.00000 2.89795 D25 0.81860 0.00000 0.00000 -0.00000 -0.00000 0.81860 D26 0.02005 -0.00000 -0.00001 -0.00000 -0.00001 0.02004 D27 -3.06622 -0.00000 -0.00000 -0.00000 -0.00000 -3.06622 D28 -0.01622 -0.00000 -0.00000 -0.00000 -0.00000 -0.01622 D29 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D30 1.18758 -0.00000 -0.00001 -0.00001 -0.00001 1.18757 D31 -0.88732 -0.00000 -0.00001 -0.00001 -0.00001 -0.88734 D32 -2.98648 0.00000 -0.00001 -0.00001 -0.00001 -2.98649 D33 -3.00494 -0.00000 -0.00001 -0.00001 -0.00002 -3.00495 D34 1.20335 -0.00000 -0.00001 -0.00001 -0.00002 1.20333 D35 -0.89581 0.00000 -0.00001 -0.00001 -0.00002 -0.89583 D36 -0.91276 -0.00000 -0.00001 -0.00001 -0.00002 -0.91278 D37 -2.98767 0.00000 -0.00001 -0.00001 -0.00002 -2.98768 D38 1.19636 0.00000 -0.00000 -0.00001 -0.00002 1.19634 D39 -0.08353 0.00000 0.00000 -0.00000 0.00000 -0.08353 D40 -3.10279 0.00000 0.00000 -0.00000 0.00000 -3.10279 D41 1.91180 0.00000 0.00000 -0.00000 0.00000 1.91180 D42 -1.10746 0.00000 0.00000 -0.00000 0.00000 -1.10746 D43 -2.25982 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.05605 D62 -3.12320 0.00000 0.00000 0.00000 0.00000 -3.12320 D63 -3.11991 0.00000 0.00000 0.00000 0.00000 -3.11991 D64 0.05919 0.00000 0.00000 0.00000 0.00000 0.05920 D65 0.05977 -0.00000 -0.00000 0.00000 -0.00000 0.05977 D66 -3.04431 -0.00000 -0.00000 0.00000 -0.00000 -3.04431 D67 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D68 3.07297 0.00000 0.00000 0.00000 0.00000 3.07297 D69 3.05418 0.00000 -0.00000 0.00000 0.00000 3.05418 D70 -0.02421 -0.00000 -0.00000 -0.00000 -0.00000 -0.02422 D71 0.03387 0.00000 0.00000 -0.00000 0.00000 0.03387 D72 3.11296 -0.00000 0.00000 0.00000 0.00000 3.11296 D73 -3.08242 0.00000 0.00000 -0.00000 0.00000 -3.08241 D74 -0.00332 0.00000 0.00000 -0.00000 0.00000 -0.00332 D75 0.00483 0.00000 0.00001 0.00000 0.00001 0.00483 D76 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14015 D77 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D78 0.00880 -0.00000 -0.00000 -0.00000 -0.00000 0.00880 D79 -3.08459 -0.00000 0.00000 0.00001 0.00001 -3.08457 D80 0.05399 -0.00000 0.00000 0.00001 0.00001 0.05400 D81 0.06361 0.00000 0.00000 0.00001 0.00002 0.06362 D82 -3.08100 0.00000 0.00000 0.00001 0.00002 -3.08099 D83 3.14022 -0.00000 -0.00000 0.00000 0.00000 3.14022 D84 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00164 -0.00000 -0.00000 0.00000 0.00000 0.00164 D86 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13424 D87 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D88 0.00160 -0.00000 -0.00000 0.00000 -0.00000 0.00159 D89 -0.00174 0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14024 -0.00000 -0.00000 -0.00000 -0.00000 3.14024 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D93 3.13534 0.00000 -0.00000 -0.00000 -0.00000 3.13534 D94 -0.00418 0.00000 -0.00000 -0.00000 -0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D96 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 3.13924 0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D100 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.587325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174858 5.357617 7.774959 2 9 0 0.039604 7.368145 1.069593 3 9 0 2.828314 10.167443 4.825083 4 8 0 2.568638 5.935597 5.052014 5 1 0 1.619177 5.751978 5.047404 6 7 0 4.947071 6.167892 1.653133 7 7 0 4.799579 8.214644 2.636572 8 7 0 4.641191 7.222411 3.555814 9 7 0 1.772412 7.738700 8.786446 10 7 0 0.084537 9.096531 16.080129 11 6 0 4.982948 7.521836 1.522105 12 6 0 4.720434 6.019604 2.947676 13 6 0 4.278865 7.531961 4.918025 14 6 0 2.759087 7.335066 5.156839 15 6 0 1.972236 8.099958 4.047474 16 6 0 1.290812 7.382812 3.062270 17 6 0 0.697459 8.074389 2.014991 18 6 0 0.725161 9.468190 1.939167 19 6 0 1.427209 10.161295 2.904996 20 6 0 2.045515 9.486988 3.924088 21 6 0 2.369544 7.854645 6.483500 22 6 0 2.085679 7.135577 7.626543 23 6 0 1.805844 5.513285 9.415470 24 6 0 1.625907 6.854771 9.786219 25 6 0 1.295625 7.315511 11.137356 26 6 0 1.203376 6.420592 12.213677 27 6 0 0.891804 6.872695 13.484795 28 6 0 0.666038 8.240705 13.701973 29 6 0 0.757001 9.144978 12.631656 30 6 0 1.069193 8.681607 11.365656 31 6 0 0.346534 8.710740 15.008304 32 1 0 5.158809 8.017972 0.577430 33 1 0 4.610658 5.090830 3.488178 34 1 0 1.256595 6.300156 3.066247 35 1 0 0.164393 9.958040 1.144184 36 1 0 2.316757 8.932618 6.595000 37 1 0 1.725463 4.634653 10.041111 38 1 0 1.380399 5.360356 12.065937 39 1 0 0.823335 6.175945 14.312818 40 1 0 0.582257 10.201752 12.802082 41 1 0 1.142061 9.372493 10.533018 42 1 0 4.564307 8.564055 5.112225 43 1 0 4.818312 6.868967 5.598845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318707 0.000000 3 F 5.680071 5.451300 0.000000 4 O 2.811327 4.930302 4.245874 0.000000 5 H 2.811380 4.574935 4.583423 0.967064 0.000000 6 N 6.768934 5.085701 5.526916 4.154912 4.771681 7 N 6.438539 5.082258 3.533962 4.000689 4.689541 8 N 5.230817 5.232317 3.683855 2.861814 3.676899 9 N 2.618134 7.917685 4.765093 4.222694 4.236859 10 N 9.344772 15.109782 11.634054 11.738040 11.630226 11 C 7.188004 4.966391 4.748826 4.561283 5.184119 12 C 5.497350 5.220722 4.930451 3.010901 3.754768 13 C 4.161333 5.727879 3.009734 2.343333 3.202970 14 C 3.332594 4.909406 2.852580 1.416253 1.953852 15 C 4.632023 3.624692 2.368974 2.459523 2.576338 16 C 5.205035 2.352976 3.636700 2.772427 2.590020 17 C 6.537645 1.351048 4.100979 4.159237 3.929210 18 C 7.283880 2.374096 3.638780 5.056425 4.926524 19 C 6.881196 3.618817 2.376945 4.875354 4.906001 20 C 5.647801 4.081827 1.373894 3.762746 3.923507 21 C 2.817964 5.914025 2.882681 2.402402 2.654549 22 C 1.786371 6.872707 4.194269 2.881215 2.963768 23 C 1.688692 8.730050 6.616516 4.449714 4.378564 24 C 2.566707 8.874653 6.085429 4.913891 4.865445 25 C 3.988999 10.145945 7.094184 6.368369 6.295779 26 C 4.666467 11.244680 8.442194 7.306749 7.209397 27 C 6.045156 12.454274 9.465519 8.648799 8.542520 28 C 6.761525 12.677965 9.337394 9.151787 9.055594 29 C 6.319962 11.719773 8.141152 8.428116 8.353243 30 C 5.016424 10.430443 6.934069 7.046346 6.986094 31 C 8.179699 14.006585 10.582022 10.571986 10.468687 32 H 8.233219 5.183702 5.300377 5.573794 6.135503 33 H 4.937691 5.650687 5.544012 2.707224 3.437625 34 H 4.889127 2.570661 4.529869 2.407826 2.087331 35 H 8.317034 2.593972 4.548554 6.101768 5.919670 36 H 3.767369 6.177630 2.217902 3.380294 3.605293 37 H 2.420759 9.529021 7.683423 5.224413 5.118283 38 H 4.363904 11.258264 8.811044 7.137082 7.033504 39 H 6.726059 13.319857 10.486616 9.426895 9.309189 40 H 7.160585 12.082015 8.287246 9.066937 9.000595 41 H 4.979236 9.735975 6.004657 6.624861 6.589971 42 H 4.804255 6.184336 2.380542 3.300775 4.072563 43 H 3.742660 6.602980 3.929216 2.496245 3.433105 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964299 6.871041 5.987985 0.000000 10 N 15.503528 14.273702 13.458600 7.608577 0.000000 11 C 1.360742 1.325007 2.083848 7.945138 15.440536 12 C 1.322571 2.218389 1.350131 6.762941 14.262551 13 C 3.600931 2.437668 1.443164 4.614079 12.026339 14 C 4.292496 3.359912 2.473518 3.782921 11.383068 15 C 4.279648 3.161909 2.852217 4.756920 12.220530 16 C 4.102429 3.631062 3.390332 5.755413 13.185469 17 C 4.671709 4.151316 4.318915 6.864460 14.115543 18 C 5.366404 4.319564 4.795035 7.139545 14.160344 19 C 5.468442 3.903125 4.403441 6.370211 13.286106 20 C 4.959099 3.295668 3.464315 5.174323 12.319384 21 C 5.728981 4.564375 3.759182 2.381926 9.942778 22 C 6.693699 5.781820 4.807184 1.344347 8.905786 23 C 8.399387 7.887538 6.730222 2.312847 7.760169 24 C 8.811868 7.939703 6.931453 1.342513 6.856720 25 C 10.227442 9.238477 8.287416 2.435815 5.391639 26 C 11.207328 10.386156 9.349871 3.715794 4.833415 27 C 12.527177 11.608422 10.619081 4.857975 3.511821 28 C 12.953700 11.812279 10.944556 5.063445 2.593494 29 C 12.122198 10.821721 10.057540 4.218331 3.513762 30 C 10.755920 9.504248 8.711031 2.834769 4.834042 31 C 14.352408 13.158095 12.321475 6.456741 1.168882 32 H 2.150527 2.099475 3.125959 8.884460 16.347637 33 H 2.154212 3.243323 2.132872 6.567991 13.967414 34 H 3.953984 4.050015 3.541994 5.920824 13.362431 35 H 6.123582 5.172195 5.774197 8.118827 14.960984 36 H 6.243741 4.727477 4.190997 2.554248 9.745632 37 H 9.115249 8.780303 7.566838 3.348358 7.685748 38 H 11.036292 10.428359 9.301732 4.070044 5.634891 39 H 13.314387 12.502061 11.462298 5.820975 3.492711 40 H 12.634187 11.183558 10.528290 4.858850 3.494973 41 H 10.178405 8.779060 8.096181 2.473284 5.653756 42 H 4.225331 2.511234 2.056292 4.687834 11.859460 43 H 4.009580 3.253653 2.080930 4.493856 11.714435 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265177 3.233841 1.550975 0.000000 15 C 3.971914 3.618014 2.530023 1.560412 0.000000 16 C 4.002912 3.692394 3.520587 2.558385 1.396160 17 C 4.348984 4.612632 4.642015 3.829898 2.399312 18 C 4.700105 5.373271 5.025076 4.363541 2.805747 19 C 4.639226 5.291575 4.370083 3.851269 2.418972 20 C 4.273156 4.486795 3.130159 2.580626 1.394435 21 C 5.617480 4.625593 2.490049 1.477070 2.480374 22 C 6.768126 5.484444 3.507600 2.567627 3.708454 23 C 8.742624 7.112212 5.515243 4.729006 5.961036 24 C 8.944846 7.552435 5.585345 4.790191 5.882484 25 C 10.300096 8.971040 6.901207 6.157003 7.165165 26 C 11.393315 9.919137 7.995018 7.283918 8.372472 27 C 12.659573 11.243534 9.235603 8.547244 9.577919 28 C 12.942243 11.705824 9.524315 8.844226 9.743475 29 C 11.996472 10.920450 8.631654 7.947139 8.732528 30 C 10.656362 9.554068 7.293533 6.574064 7.396593 31 C 14.310394 13.108469 10.893414 10.235441 11.097556 32 H 1.081430 3.131088 4.455477 5.214980 4.711919 33 H 3.148624 1.080192 2.848451 3.354004 4.040908 34 H 4.214568 3.477204 3.752404 2.774725 2.171229 35 H 5.412614 6.286603 6.087415 5.451040 3.892282 36 H 5.901961 5.250361 2.936656 2.194569 2.702204 37 H 9.566634 7.823348 6.415627 5.675977 6.927692 38 H 11.350011 9.733095 8.013090 7.316822 8.494200 39 H 13.517254 12.015752 10.101565 9.429881 10.507097 40 H 12.401044 11.477116 9.107746 8.450219 9.110034 41 H 9.968645 9.032388 6.689936 5.972368 6.661142 42 H 3.761707 3.344230 1.088305 2.184313 2.840408 43 H 4.131967 2.785623 1.092739 2.157086 3.467310 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786271 2.383237 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094948 4.360542 3.052889 22 C 4.639561 5.856453 6.295899 5.646376 4.386220 23 C 6.642556 7.909164 8.526680 8.008348 6.782554 24 C 6.752970 7.920951 8.319707 7.637003 6.439660 25 C 8.075368 9.173399 9.463940 8.711347 7.570264 26 C 9.202270 10.344284 10.727633 10.034666 8.878586 27 C 10.442627 11.534221 11.834944 11.092056 9.978612 28 C 10.692502 11.688208 11.826827 10.992850 9.953051 29 C 9.744913 10.670674 10.697421 9.802551 8.809028 30 C 8.407271 9.377731 9.465505 8.596536 7.548429 31 C 12.056649 13.013619 13.096543 12.237730 11.240504 32 H 4.641041 4.687580 4.859495 4.892468 4.801118 33 H 4.056595 5.136637 6.054569 6.015320 5.108443 34 H 1.083204 2.136745 3.404287 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176344 3.389450 36 H 3.991822 4.933069 4.949424 3.989621 2.741290 37 H 7.513023 8.792451 9.487107 9.030884 7.814446 38 H 9.228454 10.433307 10.947836 10.342826 9.152113 39 H 11.324747 12.444135 12.804522 12.099012 10.971894 40 H 10.164271 10.995466 10.888593 9.933171 9.026117 41 H 7.732595 8.627835 8.604489 7.673997 6.671378 42 H 4.038987 4.978468 5.062095 4.155048 2.933904 43 H 4.375100 5.592716 6.074791 5.440205 4.165003 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431132 0.000000 24 C 3.529971 2.225858 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386669 3.770769 2.422731 28 C 7.426798 6.336209 5.206926 4.263249 2.798146 29 C 6.485759 5.554659 4.963176 3.754538 2.422808 30 C 5.119593 4.171861 3.792644 2.478282 1.403429 31 C 8.803281 7.745719 6.605535 5.687846 4.222757 32 H 6.533632 7.740333 9.778896 9.931577 11.266308 33 H 4.651153 5.261424 6.571016 7.189266 8.628359 34 H 3.915701 4.709735 6.421330 6.752926 8.134819 35 H 6.147785 7.326569 9.532282 9.297907 10.398372 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841465 3.494927 1.081611 2.236919 2.928056 38 H 6.193826 4.832913 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647045 3.406645 40 H 6.973362 6.200638 5.911685 4.624599 3.407432 41 H 4.495461 3.787058 4.072224 2.670345 2.149415 42 H 2.683401 3.808667 5.952666 5.779452 6.967450 43 H 2.783996 3.413198 5.047719 5.265524 6.579045 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393520 13.642547 13.874013 12.882175 11.556436 33 H 9.461088 10.813754 11.393127 10.718675 9.353627 34 H 9.148378 10.440643 10.827426 9.991980 8.636355 35 H 11.667335 12.741239 12.684595 11.531447 10.340524 36 H 6.254552 7.330965 7.328893 6.238522 4.937467 37 H 2.860454 4.190797 5.246704 5.290734 4.308474 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412410 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145768 1.084399 42 H 8.143766 9.297737 9.438476 8.448367 7.164848 43 H 7.551477 8.809409 9.207808 8.434151 7.113204 31 32 33 34 35 31 C 0.000000 32 H 15.227871 0.000000 33 H 12.806241 4.164263 0.000000 34 H 12.216867 4.936839 3.590297 0.000000 35 H 13.921306 5.387882 6.996665 4.274032 0.000000 36 H 8.643766 6.717514 5.447354 4.528344 5.949417 37 H 6.571829 10.620545 7.174495 7.186269 10.484785 38 H 4.577278 12.382452 9.169797 9.049473 11.912265 39 H 2.671372 14.520686 11.519294 11.255599 13.716828 40 H 2.673219 13.234645 11.362145 10.510169 11.667930 41 H 4.593361 10.820477 8.943913 8.074964 9.457743 42 H 10.758416 4.606084 3.834445 4.500247 6.086690 43 H 10.579548 5.162438 2.767636 4.407201 7.144602 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600679 2.178447 0.000000 39 H 8.330323 4.630000 2.454380 0.000000 40 H 6.568642 6.318423 4.961659 4.306689 0.000000 41 H 4.132963 4.798902 4.301615 4.960484 2.479859 42 H 2.717709 6.913259 8.291868 10.215129 8.813210 43 H 3.392455 5.855903 7.477863 9.611111 8.996568 41 42 43 41 H 0.000000 42 H 6.461450 0.000000 43 H 6.642930 1.781751 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): 0.3449978 0.0570267 0.0542945 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 2809.4436850064 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000014 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2088 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3328 1160. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001841 0.000000100 0.000000573 2 9 0.000001996 0.000000184 -0.000000745 3 9 0.000002428 -0.000000652 -0.000000085 4 8 -0.000000302 -0.000000551 0.000000446 5 1 -0.000000376 0.000000004 0.000000197 6 7 0.000001213 -0.000002531 0.000001290 7 7 0.000002451 -0.000002268 0.000000892 8 7 0.000000565 -0.000002096 0.000001023 9 7 -0.000000670 0.000000377 -0.000000040 10 7 -0.000002467 0.000002873 -0.000001002 11 6 0.000001564 -0.000002682 0.000000937 12 6 0.000000670 -0.000002198 0.000001157 13 6 0.000000755 -0.000001568 0.000000734 14 6 0.000000453 -0.000000834 0.000000279 15 6 0.000001542 -0.000000575 0.000000002 16 6 0.000001204 -0.000000257 -0.000000437 17 6 0.000002020 -0.000000026 -0.000000693 18 6 0.000002835 -0.000000257 -0.000000980 19 6 0.000003035 0.000000316 -0.000000768 20 6 0.000002088 -0.000000627 -0.000000377 21 6 0.000000287 -0.000000154 0.000000141 22 6 -0.000000440 0.000000214 0.000000132 23 6 -0.000001946 0.000000762 0.000000156 24 6 -0.000001566 0.000000900 -0.000000233 25 6 -0.000001686 0.000001222 -0.000000326 26 6 -0.000002631 0.000001516 -0.000000235 27 6 -0.000002825 0.000001891 -0.000000317 28 6 -0.000002100 0.000002082 -0.000000641 29 6 -0.000001176 0.000001897 -0.000000821 30 6 -0.000000952 0.000001399 -0.000000618 31 6 -0.000002302 0.000002511 -0.000000889 32 1 0.000002570 -0.000002907 0.000001049 33 1 -0.000000224 -0.000002063 0.000001355 34 1 0.000000655 -0.000000156 -0.000000077 35 1 0.000003516 0.000000163 -0.000001164 36 1 0.000000894 -0.000000120 -0.000000205 37 1 -0.000002872 0.000000929 0.000000270 38 1 -0.000003226 0.000001436 0.000000130 39 1 -0.000003549 0.000002126 -0.000000250 40 1 -0.000000603 0.000001973 -0.000001042 41 1 -0.000000272 0.000001235 -0.000000664 42 1 0.000001243 -0.000001724 0.000000854 43 1 0.000000048 -0.000001860 0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000069 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 28 DE= -2.64D-11 DEPred=-3.59D-11 R= 7.35D-01 Trust test= 7.35D-01 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00248 0.00597 0.00696 0.00953 0.01143 Eigenvalues --- 0.01245 0.01524 0.01585 0.01648 0.01796 Eigenvalues --- 0.01804 0.01828 0.01974 0.02041 0.02046 Eigenvalues --- 0.02059 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02245 Eigenvalues --- 0.02275 0.02276 0.02385 0.02434 0.02452 Eigenvalues --- 0.02467 0.02589 0.03577 0.04616 0.05302 Eigenvalues --- 0.05427 0.05599 0.06593 0.07071 0.07504 Eigenvalues --- 0.08471 0.08567 0.09216 0.12667 0.13278 Eigenvalues --- 0.15148 0.15368 0.15855 0.15982 0.16000 Eigenvalues --- 0.16002 0.16005 0.16032 0.16046 0.16151 Eigenvalues --- 0.16420 0.17463 0.20339 0.21543 0.22126 Eigenvalues --- 0.22945 0.23129 0.23418 0.23646 0.23941 Eigenvalues --- 0.24039 0.24152 0.24612 0.24952 0.24970 Eigenvalues --- 0.25048 0.25113 0.25873 0.26084 0.26192 Eigenvalues --- 0.26695 0.30565 0.32199 0.33830 0.34043 Eigenvalues --- 0.34262 0.34651 0.34857 0.35031 0.35106 Eigenvalues --- 0.35145 0.35185 0.35280 0.35481 0.35664 Eigenvalues --- 0.35838 0.36347 0.36805 0.37731 0.39651 Eigenvalues --- 0.40423 0.41381 0.41576 0.41721 0.42313 Eigenvalues --- 0.43261 0.43759 0.44381 0.45050 0.45387 Eigenvalues --- 0.45767 0.46478 0.46669 0.46779 0.48918 Eigenvalues --- 0.48977 0.50901 0.51179 0.51478 0.52153 Eigenvalues --- 0.53094 0.54045 0.54660 0.55074 0.56116 Eigenvalues --- 0.59061 0.65759 1.22444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.19058852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48192238D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001535 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 3.37575 -0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19117 -0.00000 0.00000 -0.00000 -0.00000 3.19116 R3 2.55311 0.00000 0.00000 0.00000 0.00000 2.55311 R4 2.59628 0.00000 0.00000 0.00000 0.00000 2.59628 R5 1.82749 -0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.67633 -0.00000 0.00000 -0.00000 -0.00000 2.67633 R7 2.57143 -0.00000 0.00000 -0.00000 -0.00000 2.57143 R8 2.49930 0.00000 0.00000 -0.00000 -0.00000 2.49930 R9 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 0.00000 0.00000 0.00000 0.00000 2.50390 R11 2.55138 0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72718 0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 -0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 R16 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R17 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93092 0.00000 0.00000 0.00000 0.00000 2.93092 R19 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R20 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R21 2.94875 0.00000 0.00000 0.00000 0.00000 2.94875 R22 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R23 2.63836 0.00000 0.00000 0.00000 0.00000 2.63836 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62335 0.00000 0.00000 0.00000 0.00000 2.62335 R26 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R28 2.60898 0.00000 0.00000 0.00000 0.00000 2.60898 R29 2.05834 0.00000 0.00000 -0.00000 -0.00000 2.05834 R30 2.58799 0.00000 0.00000 0.00000 0.00000 2.58799 R31 2.60767 -0.00000 0.00000 -0.00000 -0.00000 2.60767 R32 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.76891 -0.00000 0.00000 -0.00000 -0.00000 2.76891 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R38 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.65208 0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65341 0.00000 0.00000 0.00000 0.00000 2.65341 R43 2.69212 0.00000 0.00000 -0.00000 -0.00000 2.69212 R44 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R45 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 R46 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.54885 -0.00000 0.00000 -0.00000 -0.00000 1.54885 A2 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A3 1.78271 0.00000 0.00000 -0.00000 -0.00000 1.78271 A4 1.77509 0.00000 0.00000 0.00000 0.00000 1.77509 A5 1.91583 -0.00000 0.00000 -0.00000 -0.00000 1.91583 A6 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A7 2.25362 0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 -0.00000 0.00000 -0.00000 -0.00000 1.95257 A9 2.02152 0.00000 0.00000 0.00000 0.00000 2.02152 A10 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A11 2.11456 -0.00000 0.00000 -0.00000 -0.00000 2.11456 A12 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A13 2.21879 -0.00000 0.00000 0.00000 0.00000 2.21879 A14 2.13489 -0.00000 0.00000 -0.00000 -0.00000 2.13489 A15 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A16 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A17 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A18 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A19 1.88681 -0.00000 0.00000 -0.00000 -0.00000 1.88681 A20 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 -0.00000 0.00000 0.00000 0.00000 1.94330 A23 1.95909 0.00000 0.00000 0.00000 0.00000 1.95909 A24 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A25 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A26 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A27 2.08979 -0.00000 0.00000 -0.00000 -0.00000 2.08979 A28 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A29 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 A30 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A31 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A32 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 A33 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A34 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A35 2.12920 0.00000 0.00000 -0.00000 -0.00000 2.12920 A36 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 A37 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A38 2.14910 -0.00000 0.00000 -0.00000 -0.00000 2.14910 A39 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A40 2.05393 -0.00000 0.00000 -0.00000 -0.00000 2.05393 A41 2.09599 -0.00000 0.00000 -0.00000 -0.00000 2.09599 A42 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A43 2.23311 0.00000 0.00000 -0.00000 -0.00000 2.23311 A44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A45 2.00709 0.00000 0.00000 0.00000 0.00000 2.00709 A46 1.96760 0.00000 0.00000 0.00000 0.00000 1.96760 A47 2.18608 0.00000 0.00000 -0.00000 -0.00000 2.18608 A48 2.12804 -0.00000 0.00000 0.00000 0.00000 2.12804 A49 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A50 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A51 2.23214 -0.00000 0.00000 0.00000 0.00000 2.23214 A52 2.00276 0.00000 0.00000 -0.00000 -0.00000 2.00276 A53 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A54 2.18108 -0.00000 0.00000 0.00000 0.00000 2.18108 A55 2.11968 -0.00000 0.00000 0.00000 0.00000 2.11968 A56 2.08570 0.00000 0.00000 -0.00000 -0.00000 2.08570 A57 2.07780 0.00000 0.00000 -0.00000 -0.00000 2.07780 A58 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A59 2.10386 0.00000 0.00000 0.00000 0.00000 2.10386 A60 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A61 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A62 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A63 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A64 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A65 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A67 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A69 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A70 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A71 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 A74 3.14177 0.00000 0.00000 0.00000 0.00000 3.14177 D1 -0.01465 -0.00000 0.00000 -0.00000 -0.00000 -0.01466 D2 3.06943 -0.00000 0.00000 -0.00000 -0.00000 3.06943 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D5 -2.98255 -0.00000 0.00000 -0.00000 -0.00000 -2.98256 D6 -0.93803 -0.00000 0.00000 -0.00000 -0.00000 -0.93803 D7 1.21067 -0.00000 0.00000 -0.00000 -0.00000 1.21066 D8 0.00315 0.00000 0.00000 0.00001 0.00001 0.00316 D9 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D10 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D11 3.13384 -0.00000 0.00000 -0.00000 -0.00000 3.13384 D12 -0.01324 0.00000 0.00000 0.00001 0.00001 -0.01323 D13 -3.03353 0.00000 0.00000 0.00000 0.00000 -3.03353 D14 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D15 -3.12509 -0.00000 0.00000 -0.00000 -0.00000 -3.12509 D16 0.01654 -0.00000 0.00000 -0.00001 -0.00001 0.01654 D17 -3.12871 -0.00000 0.00000 -0.00000 -0.00000 -3.12872 D18 3.02358 -0.00000 0.00000 0.00000 0.00000 3.02358 D19 -0.12168 0.00000 0.00000 0.00000 0.00000 -0.12168 D20 1.72706 0.00000 0.00000 0.00001 0.00001 1.72707 D21 -0.39095 0.00000 0.00000 0.00001 0.00001 -0.39094 D22 -2.47031 0.00000 0.00000 0.00001 0.00001 -2.47030 D23 -1.26723 -0.00000 0.00000 0.00000 0.00000 -1.26722 D24 2.89795 -0.00000 0.00000 0.00000 0.00000 2.89795 D25 0.81860 -0.00000 0.00000 0.00000 0.00000 0.81860 D26 0.02004 0.00000 0.00000 0.00000 0.00000 0.02004 D27 -3.06622 0.00000 0.00000 0.00000 0.00000 -3.06622 D28 -0.01622 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D30 1.18757 0.00000 0.00000 0.00001 0.00001 1.18758 D31 -0.88734 0.00000 0.00000 0.00001 0.00001 -0.88732 D32 -2.98649 0.00000 0.00000 0.00001 0.00001 -2.98648 D33 -3.00495 0.00000 0.00000 0.00002 0.00002 -3.00494 D34 1.20333 0.00000 0.00000 0.00002 0.00002 1.20334 D35 -0.89583 0.00000 0.00000 0.00002 0.00002 -0.89581 D36 -0.91278 0.00000 0.00000 0.00002 0.00002 -0.91277 D37 -2.98768 0.00000 0.00000 0.00001 0.00001 -2.98767 D38 1.19634 0.00000 0.00000 0.00001 0.00001 1.19636 D39 -0.08353 -0.00000 0.00000 -0.00000 -0.00000 -0.08353 D40 -3.10279 -0.00000 0.00000 -0.00000 -0.00000 -3.10279 D41 1.91180 0.00000 0.00000 -0.00000 -0.00000 1.91180 D42 -1.10746 -0.00000 0.00000 -0.00000 -0.00000 -1.10746 D43 -2.25982 -0.00000 0.00000 -0.00000 -0.00000 -2.25982 D44 1.00411 -0.00000 0.00000 -0.00000 -0.00000 1.00411 D45 0.20831 -0.00000 0.00000 0.00000 0.00000 0.20831 D46 -2.95904 -0.00000 0.00000 0.00000 0.00000 -2.95903 D47 -1.81544 -0.00000 0.00000 0.00000 0.00000 -1.81544 D48 1.30040 -0.00000 0.00000 0.00000 0.00000 1.30040 D49 2.37538 -0.00000 0.00000 0.00000 0.00000 2.37538 D50 -0.79196 -0.00000 0.00000 0.00000 0.00000 -0.79196 D51 -3.04085 -0.00000 0.00000 0.00000 0.00000 -3.04085 D52 0.04488 -0.00000 0.00000 0.00000 0.00000 0.04488 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D55 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03185 0.00000 0.00000 0.00000 0.00000 -3.03185 D58 0.04799 -0.00000 0.00000 -0.00000 -0.00000 0.04799 D59 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D60 -0.03599 0.00000 0.00000 0.00000 0.00000 -0.03599 D61 0.05605 -0.00000 0.00000 -0.00000 -0.00000 0.05605 D62 -3.12320 0.00000 0.00000 -0.00000 -0.00000 -3.12320 D63 -3.11991 -0.00000 0.00000 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-0.00002 -0.00002 0.06360 D82 -3.08099 -0.00000 0.00000 -0.00002 -0.00002 -3.08101 D83 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D84 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D85 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D87 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D88 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14024 -0.00000 0.00000 0.00000 0.00000 3.14024 D91 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D93 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D96 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D100 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D101 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D102 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.324805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174855 5.357613 7.774963 2 9 0 0.039608 7.368131 1.069591 3 9 0 2.828311 10.167435 4.825082 4 8 0 2.568636 5.935589 5.052017 5 1 0 1.619176 5.751970 5.047411 6 7 0 4.947066 6.167923 1.653119 7 7 0 4.799590 8.214663 2.636587 8 7 0 4.641190 7.222418 3.555814 9 7 0 1.772407 7.738697 8.786446 10 7 0 0.084543 9.096539 16.080129 11 6 0 4.982950 7.521868 1.522109 12 6 0 4.720428 6.019619 2.947660 13 6 0 4.278864 7.531953 4.918029 14 6 0 2.759085 7.335058 5.156841 15 6 0 1.972235 8.099948 4.047474 16 6 0 1.290814 7.382801 3.062269 17 6 0 0.697462 8.074376 2.014988 18 6 0 0.725163 9.468177 1.939162 19 6 0 1.427208 10.161285 2.904992 20 6 0 2.045512 9.486979 3.924086 21 6 0 2.369541 7.854639 6.483501 22 6 0 2.085675 7.135573 7.626544 23 6 0 1.805846 5.513284 9.415475 24 6 0 1.625905 6.854770 9.786220 25 6 0 1.295624 7.315511 11.137358 26 6 0 1.203359 6.420592 12.213677 27 6 0 0.891789 6.872697 13.484794 28 6 0 0.666041 8.240710 13.701974 29 6 0 0.757020 9.144983 12.631659 30 6 0 1.069210 8.681611 11.365659 31 6 0 0.346538 8.710747 15.008304 32 1 0 5.158815 8.018016 0.577441 33 1 0 4.610645 5.090838 3.488150 34 1 0 1.256598 6.300145 3.066248 35 1 0 0.164396 9.958026 1.144178 36 1 0 2.316752 8.932612 6.594998 37 1 0 1.725469 4.634653 10.041117 38 1 0 1.380366 5.360354 12.065935 39 1 0 0.823307 6.175946 14.312816 40 1 0 0.582291 10.201760 12.802085 41 1 0 1.142091 9.372497 10.533022 42 1 0 4.564309 8.564043 5.112242 43 1 0 4.818308 6.868949 5.598840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318707 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811326 4.930302 4.245875 0.000000 5 H 2.811376 4.574939 4.583424 0.967064 0.000000 6 N 6.768953 5.085680 5.526895 4.154926 4.771696 7 N 6.438547 5.082275 3.533946 4.000705 4.689559 8 N 5.230825 5.232312 3.683843 2.861823 3.676907 9 N 2.618134 7.917687 4.765092 4.222694 4.236856 10 N 9.344772 15.109788 11.634052 11.738040 11.630224 11 C 7.188016 4.966390 4.748802 4.561298 5.184136 12 C 5.497367 5.220699 4.930436 3.010911 3.754777 13 C 4.161332 5.727879 3.009736 2.343333 3.202971 14 C 3.332593 4.909406 2.852580 1.416253 1.953852 15 C 4.632022 3.624692 2.368975 2.459523 2.576340 16 C 5.205036 2.352976 3.636701 2.772427 2.590023 17 C 6.537645 1.351048 4.100980 4.159237 3.929214 18 C 7.283881 2.374097 3.638780 5.056426 4.926527 19 C 6.881196 3.618818 2.376945 4.875355 4.906004 20 C 5.647800 4.081827 1.373895 3.762746 3.923508 21 C 2.817964 5.914025 2.882681 2.402403 2.654547 22 C 1.786371 6.872708 4.194269 2.881215 2.963766 23 C 1.688692 8.730053 6.616515 4.449714 4.378561 24 C 2.566707 8.874655 6.085427 4.913890 4.865442 25 C 3.988999 10.145949 7.094182 6.368368 6.295776 26 C 4.666466 11.244679 8.442194 7.306749 7.209391 27 C 6.045156 12.454274 9.465518 8.648799 8.542515 28 C 6.761525 12.677970 9.337392 9.151787 9.055592 29 C 6.319962 11.719782 8.141148 8.428115 8.353243 30 C 5.016424 10.430452 6.934065 7.046346 6.986095 31 C 8.179699 14.006590 10.582020 10.571985 10.468685 32 H 8.233231 5.183709 5.300350 5.573810 6.135523 33 H 4.937713 5.650652 5.544000 2.707228 3.437627 34 H 4.889127 2.570661 4.529869 2.407826 2.087335 35 H 8.317034 2.593972 4.548554 6.101769 5.919673 36 H 3.767369 6.177630 2.217901 3.380293 3.605291 37 H 2.420758 9.529025 7.683421 5.224412 5.118280 38 H 4.363904 11.258259 8.811046 7.137081 7.033496 39 H 6.726059 13.319854 10.486616 9.426894 9.309183 40 H 7.160585 12.082028 8.287242 9.066937 9.000597 41 H 4.979236 9.735989 6.004652 6.624861 6.589974 42 H 4.804245 6.184348 2.380550 3.300774 4.072563 43 H 3.742659 6.602973 3.929224 2.496237 3.433098 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196763 1.361844 0.000000 9 N 7.964304 6.871037 5.987986 0.000000 10 N 15.503533 14.273689 13.458597 7.608576 0.000000 11 C 1.360742 1.325008 2.083848 7.945136 15.440528 12 C 1.322571 2.218389 1.350131 6.762949 14.262560 13 C 3.600931 2.437668 1.443164 4.614079 12.026335 14 C 4.292497 3.359918 2.473518 3.782921 11.383067 15 C 4.279635 3.161914 2.852211 4.756920 12.220530 16 C 4.102415 3.631076 3.390329 5.755414 13.185472 17 C 4.671685 4.151327 4.318908 6.864462 14.115548 18 C 5.366373 4.319566 4.795024 7.139546 14.160348 19 C 5.468411 3.903119 4.403429 6.370212 13.286108 20 C 4.959076 3.295662 3.464304 5.174323 12.319384 21 C 5.728982 4.564373 3.759181 2.381925 9.942777 22 C 6.693707 5.781820 4.807187 1.344347 8.905786 23 C 8.399403 7.887539 6.730226 2.312847 7.760169 24 C 8.811879 7.939701 6.931456 1.342512 6.856720 25 C 10.227451 9.238471 8.287417 2.435815 5.391639 26 C 11.207344 10.386155 9.349877 3.715794 4.833415 27 C 12.527191 11.608419 10.619085 4.857975 3.511821 28 C 12.953706 11.812269 10.944555 5.063445 2.593494 29 C 12.122198 10.821706 10.057534 4.218330 3.513762 30 C 10.755920 9.504235 8.711026 2.834768 4.834042 31 C 14.352413 13.158083 12.321473 6.456741 1.168883 32 H 2.150526 2.099475 3.125959 8.884455 16.347624 33 H 2.154212 3.243322 2.132872 6.568006 13.967433 34 H 3.953981 4.050035 3.541995 5.920824 13.362434 35 H 6.123547 5.172197 5.774186 8.118829 14.960989 36 H 6.243735 4.727468 4.190992 2.554249 9.745632 37 H 9.115268 8.780305 7.566843 3.348357 7.685749 38 H 11.036315 10.428364 9.301743 4.070044 5.634891 39 H 13.314405 12.502061 11.462305 5.820975 3.492711 40 H 12.634182 11.183538 10.528280 4.858849 3.494973 41 H 10.178399 8.779042 8.096170 2.473283 5.653756 42 H 4.225331 2.511233 2.056292 4.687823 11.859444 43 H 4.009580 3.253651 2.080930 4.493863 11.714440 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265178 3.233841 1.550976 0.000000 15 C 3.971907 3.618000 2.530024 1.560412 0.000000 16 C 4.002911 3.692378 3.520587 2.558385 1.396160 17 C 4.348976 4.612609 4.642015 3.829899 2.399312 18 C 4.700085 5.373245 5.025077 4.363541 2.805747 19 C 4.639201 5.291551 4.370085 3.851270 2.418973 20 C 4.273136 4.486777 3.130161 2.580627 1.394435 21 C 5.617477 4.625596 2.490049 1.477070 2.480374 22 C 6.768127 5.484453 3.507599 2.567627 3.708454 23 C 8.742632 7.112228 5.515239 4.729005 5.961036 24 C 8.944848 7.552447 5.585343 4.790191 5.882484 25 C 10.300094 8.971051 6.901204 6.157002 7.165165 26 C 11.393319 9.919154 7.995019 7.283918 8.372471 27 C 12.659575 11.243550 9.235603 8.547244 9.577919 28 C 12.942238 11.705834 9.524312 8.844226 9.743476 29 C 11.996460 10.920455 8.631647 7.947137 8.732529 30 C 10.656352 9.554072 7.293526 6.574063 7.396595 31 C 14.310387 13.108479 10.893411 10.235440 11.097557 32 H 1.081430 3.131088 4.455477 5.214983 4.711914 33 H 3.148624 1.080192 2.848451 3.354002 4.040890 34 H 4.214578 3.477194 3.752404 2.774724 2.171229 35 H 5.412592 6.286575 6.087415 5.451040 3.892283 36 H 5.901950 5.250358 2.936657 2.194569 2.702203 37 H 9.566644 7.823365 6.415622 5.675976 6.927692 38 H 11.350022 9.733118 8.013095 7.316823 8.494198 39 H 13.517259 12.015771 10.101567 9.429881 10.507096 40 H 12.401027 11.477115 9.107737 8.450217 9.110037 41 H 9.968629 9.032386 6.689925 5.972365 6.661145 42 H 3.761707 3.344231 1.088305 2.184314 2.840416 43 H 4.131966 2.785623 1.092739 2.157086 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786273 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094948 4.360542 3.052889 22 C 4.639562 5.856454 6.295899 5.646377 4.386220 23 C 6.642558 7.909167 8.526682 8.008350 6.782554 24 C 6.752971 7.920953 8.319709 7.637004 6.439659 25 C 8.075370 9.173402 9.463942 8.711348 7.570263 26 C 9.202269 10.344283 10.727632 10.034665 8.878585 27 C 10.442627 11.534221 11.834944 11.092056 9.978612 28 C 10.692505 11.688212 11.826830 10.992852 9.953050 29 C 9.744918 10.670682 10.697427 9.802554 8.809029 30 C 8.407277 9.377739 9.465511 8.596539 7.548430 31 C 12.056652 13.013623 13.096546 12.237731 11.240504 32 H 4.641046 4.687578 4.859478 4.892442 4.801098 33 H 4.056569 5.136605 6.054538 6.015295 5.108425 34 H 1.083204 2.136745 3.404288 3.868271 3.393256 35 H 3.402892 2.142569 1.089225 2.176345 3.389450 36 H 3.991821 4.933068 4.949424 3.989621 2.741289 37 H 7.513026 8.792454 9.487109 9.030886 7.814446 38 H 9.228451 10.433303 10.947832 10.342824 9.152112 39 H 11.324745 12.444133 12.804519 12.099011 10.971893 40 H 10.164278 10.995476 10.888602 9.933176 9.026118 41 H 7.732603 8.627845 8.604499 7.674003 6.671380 42 H 4.038997 4.978480 5.062108 4.155062 2.933916 43 H 4.375094 5.592712 6.074789 5.440207 4.165007 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794228 2.431131 0.000000 24 C 3.529970 2.225857 1.403359 0.000000 25 C 4.806489 3.603105 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222608 5.984443 4.386669 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119591 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745718 6.605535 5.687846 4.222757 32 H 6.533628 7.740333 9.778902 9.931577 11.266304 33 H 4.651158 5.261437 6.571038 7.189285 8.628378 34 H 3.915701 4.709736 6.421332 6.752927 8.134821 35 H 6.147786 7.326570 9.532284 9.297909 10.398375 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841464 3.494926 1.081610 2.236919 2.928056 38 H 6.193827 4.832913 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647045 3.406645 40 H 6.973360 6.200637 5.911686 4.624598 3.407432 41 H 4.495459 3.787056 4.072224 2.670344 2.149415 42 H 2.683396 3.808657 5.952652 5.779438 6.967435 43 H 2.784003 3.413203 5.047718 5.265529 6.579050 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393522 13.642545 13.874004 12.882159 11.556422 33 H 9.461113 10.813779 11.393147 10.718688 9.353639 34 H 9.148377 10.440642 10.827429 9.991985 8.636361 35 H 11.667334 12.741239 12.684599 11.531455 10.340532 36 H 6.254553 7.330966 7.328893 6.238520 4.937466 37 H 2.860453 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876159 3.398503 2.145767 1.084399 42 H 8.143755 9.297725 9.438460 8.448347 7.164828 43 H 7.551486 8.809418 9.207813 8.434152 7.113205 31 32 33 34 35 31 C 0.000000 32 H 15.227859 0.000000 33 H 12.806260 4.164263 0.000000 34 H 12.216870 4.936855 3.590273 0.000000 35 H 13.921310 5.387862 6.996632 4.274032 0.000000 36 H 8.643765 6.717500 5.447355 4.528343 5.949416 37 H 6.571829 10.620554 7.174519 7.186272 10.484788 38 H 4.577278 12.382461 9.169828 9.049469 11.912261 39 H 2.671372 14.520688 11.519322 11.255597 13.716826 40 H 2.673219 13.234623 11.362155 10.510177 11.667941 41 H 4.593361 10.820457 8.943920 8.074972 9.457755 42 H 10.758399 4.606084 3.834446 4.500254 6.086704 43 H 10.579554 5.162437 2.767637 4.407192 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178446 0.000000 39 H 8.330324 4.629999 2.454380 0.000000 40 H 6.568639 6.318424 4.961658 4.306689 0.000000 41 H 4.132960 4.798903 4.301615 4.960484 2.479859 42 H 2.717705 6.913243 8.291861 10.215119 8.813188 43 H 3.392465 5.855899 7.477875 9.611122 8.996567 41 42 43 41 H 0.000000 42 H 6.461426 0.000000 43 H 6.642927 1.781751 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): 0.3449986 0.0570266 0.0542945 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 2809.4439303765 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.000019 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3175 2983. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2259 195. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001408 0.000000199 0.000000393 2 9 0.000002003 0.000000230 -0.000000755 3 9 0.000002090 -0.000000950 -0.000000384 4 8 -0.000000231 -0.000000592 0.000000329 5 1 -0.000000495 -0.000000032 0.000000100 6 7 0.000000677 -0.000002652 0.000001281 7 7 0.000001021 -0.000002315 0.000000676 8 7 0.000001526 -0.000002027 0.000000936 9 7 -0.000000560 0.000000739 -0.000000198 10 7 -0.000002459 0.000002852 -0.000001069 11 6 0.000002764 -0.000002557 0.000001262 12 6 0.000000333 -0.000002240 0.000001242 13 6 0.000000656 -0.000001611 0.000000875 14 6 0.000000579 -0.000000537 0.000000207 15 6 0.000001184 -0.000000264 -0.000000403 16 6 0.000001379 -0.000000069 -0.000000101 17 6 0.000002154 0.000000017 -0.000000533 18 6 0.000002982 0.000000068 -0.000000786 19 6 0.000002943 -0.000000648 -0.000000723 20 6 0.000002494 -0.000000400 -0.000000225 21 6 0.000000357 -0.000000136 -0.000000136 22 6 -0.000000667 0.000000084 -0.000000074 23 6 -0.000002354 0.000000597 0.000000241 24 6 -0.000001389 0.000000729 0.000000145 25 6 -0.000001702 0.000001291 -0.000000252 26 6 -0.000002653 0.000001550 -0.000000085 27 6 -0.000002828 0.000001947 -0.000000395 28 6 -0.000002096 0.000002114 -0.000000707 29 6 -0.000001170 0.000001800 -0.000000770 30 6 -0.000001000 0.000001441 -0.000000559 31 6 -0.000002306 0.000002540 -0.000000801 32 1 0.000002586 -0.000002887 0.000000963 33 1 -0.000000220 -0.000002062 0.000001333 34 1 0.000000632 -0.000000157 -0.000000125 35 1 0.000003501 0.000000182 -0.000001156 36 1 0.000000925 -0.000000133 -0.000000157 37 1 -0.000002924 0.000000735 0.000000441 38 1 -0.000003191 0.000001326 0.000000098 39 1 -0.000003545 0.000002090 -0.000000211 40 1 -0.000000619 0.000002013 -0.000001040 41 1 -0.000000270 0.000001282 -0.000000723 42 1 0.000001232 -0.000001729 0.000000663 43 1 0.000000069 -0.000001832 0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000082 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 29 DE= -5.00D-12 DEPred=-1.32D-11 R= 3.78D-01 Trust test= 3.78D-01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00251 0.00575 0.00709 0.00953 0.01140 Eigenvalues --- 0.01236 0.01520 0.01583 0.01670 0.01797 Eigenvalues --- 0.01804 0.01828 0.01975 0.02040 0.02046 Eigenvalues --- 0.02058 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02190 0.02206 0.02212 0.02246 Eigenvalues --- 0.02272 0.02285 0.02386 0.02431 0.02452 Eigenvalues --- 0.02465 0.02595 0.03597 0.04616 0.05306 Eigenvalues --- 0.05435 0.05606 0.06593 0.07071 0.07503 Eigenvalues --- 0.08482 0.08568 0.09202 0.12651 0.13323 Eigenvalues --- 0.15166 0.15345 0.15856 0.15982 0.16000 Eigenvalues --- 0.16002 0.16005 0.16032 0.16046 0.16150 Eigenvalues --- 0.16394 0.17490 0.20337 0.21530 0.22124 Eigenvalues --- 0.22930 0.23126 0.23396 0.23637 0.23949 Eigenvalues --- 0.24041 0.24153 0.24625 0.24951 0.24977 Eigenvalues --- 0.25050 0.25114 0.25884 0.26089 0.26238 Eigenvalues --- 0.26735 0.30696 0.32177 0.33875 0.34068 Eigenvalues --- 0.34249 0.34661 0.34857 0.35030 0.35108 Eigenvalues --- 0.35145 0.35185 0.35281 0.35476 0.35667 Eigenvalues --- 0.35841 0.36333 0.36813 0.37756 0.39648 Eigenvalues --- 0.40402 0.41373 0.41581 0.41750 0.42312 Eigenvalues --- 0.43272 0.43765 0.44378 0.45077 0.45397 Eigenvalues --- 0.45796 0.46482 0.46671 0.46826 0.48834 Eigenvalues --- 0.48971 0.50901 0.51174 0.51659 0.52228 Eigenvalues --- 0.53103 0.54027 0.54631 0.55126 0.56115 Eigenvalues --- 0.59045 0.65760 1.22445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.07182614D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51137077D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000599 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 3.37575 0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19116 0.00000 0.00000 0.00000 0.00000 3.19117 R3 2.55311 0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 -0.00000 0.00000 -0.00000 -0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 0.00000 0.00000 0.00000 0.00000 2.67633 R7 2.57143 0.00000 0.00000 0.00000 0.00000 2.57143 R8 2.49930 -0.00000 0.00000 -0.00000 -0.00000 2.49930 R9 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 -0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72718 -0.00000 0.00000 -0.00000 -0.00000 2.72718 R13 2.54045 0.00000 0.00000 0.00000 0.00000 2.54045 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R17 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93092 -0.00000 0.00000 -0.00000 -0.00000 2.93092 R19 2.05660 0.00000 0.00000 -0.00000 -0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 -0.00000 0.00000 -0.00000 -0.00000 2.94875 R22 2.79126 0.00000 0.00000 -0.00000 -0.00000 2.79126 R23 2.63836 -0.00000 0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R25 2.62335 -0.00000 0.00000 -0.00000 -0.00000 2.62335 R26 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63832 -0.00000 0.00000 0.00000 0.00000 2.63832 R28 2.60898 -0.00000 0.00000 -0.00000 -0.00000 2.60898 R29 2.05834 0.00000 0.00000 -0.00000 -0.00000 2.05834 R30 2.58799 -0.00000 0.00000 -0.00000 -0.00000 2.58799 R31 2.60767 0.00000 0.00000 0.00000 0.00000 2.60768 R32 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.76891 0.00000 0.00000 0.00000 0.00000 2.76891 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R38 2.61658 -0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65341 -0.00000 0.00000 -0.00000 -0.00000 2.65341 R43 2.69212 0.00000 0.00000 -0.00000 -0.00000 2.69212 R44 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R45 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54885 0.00000 0.00000 0.00000 0.00000 1.54885 A2 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A3 1.78271 0.00000 0.00000 0.00000 0.00000 1.78271 A4 1.77509 -0.00000 0.00000 -0.00000 -0.00000 1.77509 A5 1.91583 0.00000 0.00000 0.00000 0.00000 1.91583 A6 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 -0.00000 0.00000 -0.00000 -0.00000 2.25362 A8 1.95257 0.00000 0.00000 0.00000 0.00000 1.95257 A9 2.02152 -0.00000 0.00000 -0.00000 -0.00000 2.02152 A10 2.14705 -0.00000 0.00000 0.00000 0.00000 2.14705 A11 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A12 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 0.00000 0.00000 -0.00000 -0.00000 2.21879 A14 2.13489 0.00000 0.00000 0.00000 0.00000 2.13489 A15 1.94349 -0.00000 0.00000 -0.00000 -0.00000 1.94349 A16 1.88178 0.00000 0.00000 0.00000 0.00000 1.88179 A17 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A18 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A19 1.88681 0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A21 1.81916 0.00000 0.00000 0.00000 0.00000 1.81916 A22 1.94330 -0.00000 0.00000 -0.00000 -0.00000 1.94330 A23 1.95909 0.00000 0.00000 0.00000 0.00000 1.95909 A24 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A25 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A26 1.91042 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00709 A46 1.96760 -0.00000 0.00000 -0.00000 -0.00000 1.96760 A47 2.18608 0.00000 0.00000 0.00000 0.00000 2.18608 A48 2.12804 -0.00000 0.00000 -0.00000 -0.00000 2.12804 A49 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A50 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A51 2.23214 0.00000 0.00000 0.00000 0.00000 2.23214 A52 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A53 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A54 2.18108 0.00000 0.00000 0.00000 0.00000 2.18108 A55 2.11968 0.00000 0.00000 -0.00000 -0.00000 2.11968 A56 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A57 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A58 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A59 2.10386 -0.00000 0.00000 -0.00000 -0.00000 2.10386 A60 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A61 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A62 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A63 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A64 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A65 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09558 -0.00000 0.00000 0.00000 0.00000 2.09558 A67 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A71 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A74 3.14177 -0.00000 0.00000 0.00000 0.00000 3.14177 D1 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D2 3.06943 0.00000 0.00000 0.00000 0.00000 3.06943 D3 0.00539 -0.00000 0.00000 -0.00001 -0.00001 0.00539 D4 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D5 -2.98256 0.00000 0.00000 0.00000 0.00000 -2.98256 D6 -0.93803 -0.00000 0.00000 -0.00000 -0.00000 -0.93803 D7 1.21066 0.00000 0.00000 0.00000 0.00000 1.21066 D8 0.00316 -0.00000 0.00000 -0.00001 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0.00000 -3.11991 D64 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D65 0.05977 0.00000 0.00000 0.00000 0.00000 0.05977 D66 -3.04431 0.00000 0.00000 0.00000 0.00000 -3.04431 D67 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D68 3.07297 -0.00000 0.00000 -0.00000 -0.00000 3.07297 D69 3.05417 0.00000 0.00000 0.00000 0.00000 3.05418 D70 -0.02421 -0.00000 0.00000 -0.00000 -0.00000 -0.02421 D71 0.03387 0.00000 0.00000 0.00000 0.00000 0.03387 D72 3.11296 -0.00000 0.00000 -0.00000 -0.00000 3.11296 D73 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D74 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D75 0.00483 0.00000 0.00000 0.00001 0.00001 0.00483 D76 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D77 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D78 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D79 -3.08459 -0.00000 0.00000 0.00000 0.00000 -3.08459 D80 0.05399 0.00000 0.00000 0.00000 0.00000 0.05399 D81 0.06360 0.00000 0.00000 0.00000 0.00000 0.06361 D82 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08100 D83 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D84 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D87 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D88 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D93 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D94 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D96 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D100 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.435146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174864 5.357614 7.774964 2 9 0 0.039605 7.368138 1.069591 3 9 0 2.828311 10.167437 4.825082 4 8 0 2.568637 5.935592 5.052014 5 1 0 1.619177 5.751971 5.047407 6 7 0 4.947067 6.167911 1.653125 7 7 0 4.799583 8.214656 2.636580 8 7 0 4.641189 7.222416 3.555814 9 7 0 1.772408 7.738697 8.786446 10 7 0 0.084538 9.096537 16.080128 11 6 0 4.982956 7.521855 1.522109 12 6 0 4.720427 6.019614 2.947666 13 6 0 4.278863 7.531958 4.918027 14 6 0 2.759085 7.335061 5.156840 15 6 0 1.972234 8.099952 4.047473 16 6 0 1.290812 7.382805 3.062269 17 6 0 0.697460 8.074382 2.014988 18 6 0 0.725162 9.468183 1.939163 19 6 0 1.427209 10.161289 2.904993 20 6 0 2.045513 9.486982 3.924086 21 6 0 2.369540 7.854640 6.483500 22 6 0 2.085677 7.135573 7.626544 23 6 0 1.805849 5.513283 9.415474 24 6 0 1.625908 6.854770 9.786220 25 6 0 1.295626 7.315511 11.137358 26 6 0 1.203364 6.420591 12.213677 27 6 0 0.891793 6.872696 13.484795 28 6 0 0.666040 8.240708 13.701973 29 6 0 0.757015 9.144981 12.631657 30 6 0 1.069206 8.681609 11.365658 31 6 0 0.346535 8.710745 15.008303 32 1 0 5.158823 8.017998 0.577438 33 1 0 4.610644 5.090836 3.488161 34 1 0 1.256595 6.300149 3.066247 35 1 0 0.164395 9.958033 1.144180 36 1 0 2.316749 8.932613 6.594998 37 1 0 1.725472 4.634652 10.041116 38 1 0 1.380376 5.360354 12.065936 39 1 0 0.823314 6.175946 14.312817 40 1 0 0.582281 10.201757 12.802084 41 1 0 1.142084 9.372495 10.533020 42 1 0 4.564306 8.564049 5.112235 43 1 0 4.818308 6.868958 5.598842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318713 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811329 4.930302 4.245874 0.000000 5 H 2.811383 4.574938 4.583423 0.967064 0.000000 6 N 6.768944 5.085690 5.526902 4.154918 4.771688 7 N 6.438542 5.082267 3.533951 4.000697 4.689551 8 N 5.230819 5.232314 3.683845 2.861818 3.676903 9 N 2.618134 7.917687 4.765092 4.222695 4.236859 10 N 9.344772 15.109785 11.634052 11.738042 11.630227 11 C 7.188012 4.966399 4.748813 4.561293 5.184132 12 C 5.497357 5.220707 4.930439 3.010903 3.754769 13 C 4.161330 5.727879 3.009732 2.343333 3.202971 14 C 3.332594 4.909406 2.852579 1.416253 1.953852 15 C 4.632026 3.624692 2.368974 2.459523 2.576340 16 C 5.205040 2.352977 3.636700 2.772427 2.590022 17 C 6.537650 1.351048 4.100980 4.159237 3.929213 18 C 7.283885 2.374096 3.638780 5.056425 4.926527 19 C 6.881199 3.618817 2.376945 4.875354 4.906003 20 C 5.647803 4.081827 1.373894 3.762746 3.923508 21 C 2.817964 5.914024 2.882680 2.402403 2.654548 22 C 1.786371 6.872708 4.194268 2.881217 2.963768 23 C 1.688692 8.730055 6.616515 4.449717 4.378565 24 C 2.566707 8.874656 6.085427 4.913893 4.865446 25 C 3.988999 10.145949 7.094182 6.368371 6.295780 26 C 4.666467 11.244680 8.442194 7.306752 7.209396 27 C 6.045156 12.454275 9.465518 8.648802 8.542519 28 C 6.761525 12.677968 9.337392 9.151789 9.055595 29 C 6.319962 11.719779 8.141148 8.428117 8.353245 30 C 5.016424 10.430450 6.934066 7.046348 6.986097 31 C 8.179699 14.006588 10.582020 10.571987 10.468688 32 H 8.233227 5.183717 5.300364 5.573805 6.135519 33 H 4.937699 5.650662 5.544001 2.707220 3.437619 34 H 4.889131 2.570661 4.529868 2.407826 2.087333 35 H 8.317039 2.593972 4.548554 6.101768 5.919672 36 H 3.767370 6.177628 2.217901 3.380294 3.605292 37 H 2.420759 9.529027 7.683422 5.224415 5.118285 38 H 4.363904 11.258262 8.811046 7.137084 7.033502 39 H 6.726059 13.319855 10.486616 9.426898 9.309187 40 H 7.160585 12.082023 8.287242 9.066938 9.000598 41 H 4.979236 9.735985 6.004653 6.624862 6.589975 42 H 4.804247 6.184343 2.380543 3.300774 4.072563 43 H 3.742654 6.602977 3.929218 2.496240 3.433101 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964301 6.871038 5.987985 0.000000 10 N 15.503530 14.273694 13.458598 7.608576 0.000000 11 C 1.360742 1.325007 2.083848 7.945138 15.440532 12 C 1.322571 2.218389 1.350131 6.762943 14.262555 13 C 3.600931 2.437668 1.443164 4.614078 12.026336 14 C 4.292496 3.359915 2.473518 3.782921 11.383068 15 C 4.279640 3.161911 2.852213 4.756921 12.220530 16 C 4.102421 3.631069 3.390330 5.755414 13.185470 17 C 4.671696 4.151321 4.318910 6.864462 14.115546 18 C 5.366386 4.319563 4.795028 7.139546 14.160346 19 C 5.468422 3.903119 4.403432 6.370212 13.286107 20 C 4.959084 3.295662 3.464306 5.174324 12.319384 21 C 5.728981 4.564374 3.759181 2.381926 9.942777 22 C 6.693702 5.781820 4.807185 1.344347 8.905786 23 C 8.399396 7.887538 6.730223 2.312847 7.760169 24 C 8.811873 7.939701 6.931454 1.342512 6.856720 25 C 10.227447 9.238473 8.287416 2.435815 5.391639 26 C 11.207338 10.386156 9.349875 3.715795 4.833415 27 C 12.527185 11.608421 10.619084 4.857975 3.511821 28 C 12.953703 11.812272 10.944555 5.063445 2.593493 29 C 12.122197 10.821711 10.057535 4.218330 3.513762 30 C 10.755919 9.504239 8.711026 2.834769 4.834042 31 C 14.352410 13.158088 12.321473 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884460 16.347630 33 H 2.154212 3.243322 2.132872 6.567996 13.967423 34 H 3.953984 4.050027 3.541995 5.920824 13.362432 35 H 6.123561 5.172194 5.774189 8.118829 14.960986 36 H 6.243737 4.727472 4.190994 2.554249 9.745632 37 H 9.115259 8.780304 7.566840 3.348357 7.685749 38 H 11.036307 10.428363 9.301740 4.070045 5.634891 39 H 13.314398 12.502062 11.462303 5.820975 3.492711 40 H 12.634182 11.183544 10.528282 4.858849 3.494973 41 H 10.178399 8.779047 8.096172 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687827 11.859450 43 H 4.009579 3.253652 2.080930 4.493859 11.714437 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265180 3.233838 1.550975 0.000000 15 C 3.971915 3.618003 2.530023 1.560412 0.000000 16 C 4.002919 3.692382 3.520587 2.558385 1.396160 17 C 4.348987 4.612616 4.642015 3.829898 2.399312 18 C 4.700099 5.373253 5.025075 4.363541 2.805747 19 C 4.639215 5.291557 4.370082 3.851269 2.418972 20 C 4.273147 4.486781 3.130158 2.580626 1.394435 21 C 5.617480 4.625593 2.490049 1.477070 2.480374 22 C 6.768128 5.484447 3.507598 2.567627 3.708455 23 C 8.742630 7.112220 5.515240 4.729006 5.961038 24 C 8.944848 7.552440 5.585343 4.790192 5.882486 25 C 10.300096 8.971045 6.901204 6.157003 7.165166 26 C 11.393319 9.919146 7.995019 7.283919 8.372472 27 C 12.659576 11.243543 9.235604 8.547245 9.577919 28 C 12.942241 11.705829 9.524312 8.844226 9.743476 29 C 11.996465 10.920450 8.631648 7.947138 8.732529 30 C 10.656356 9.554068 7.293527 6.574063 7.396595 31 C 14.310391 13.108473 10.893411 10.235440 11.097556 32 H 1.081430 3.131088 4.455478 5.214985 4.711922 33 H 3.148624 1.080192 2.848451 3.353999 4.040893 34 H 4.214581 3.477196 3.752405 2.774724 2.171228 35 H 5.412608 6.286584 6.087414 5.451040 3.892282 36 H 5.901957 5.250358 2.936657 2.194569 2.702202 37 H 9.566641 7.823356 6.415623 5.675978 6.927694 38 H 11.350020 9.733109 8.013095 7.316824 8.494200 39 H 13.517259 12.015763 10.101567 9.429882 10.507097 40 H 12.401034 11.477113 9.107738 8.450218 9.110036 41 H 9.968635 9.032383 6.689926 5.972366 6.661144 42 H 3.761707 3.344231 1.088305 2.184314 2.840412 43 H 4.131965 2.785624 1.092739 2.157086 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094947 4.360542 3.052889 22 C 4.639562 5.856455 6.295900 5.646377 4.386220 23 C 6.642559 7.909168 8.526684 8.008351 6.782556 24 C 6.752972 7.920954 8.319710 7.637005 6.439661 25 C 8.075370 9.173402 9.463942 8.711348 7.570264 26 C 9.202270 10.344284 10.727634 10.034666 8.878586 27 C 10.442627 11.534222 11.834945 11.092056 9.978612 28 C 10.692504 11.688210 11.826829 10.992852 9.953051 29 C 9.744916 10.670679 10.697425 9.802553 8.809029 30 C 8.407275 9.377737 9.465509 8.596538 7.548430 31 C 12.056650 13.013621 13.096545 12.237731 11.240504 32 H 4.641052 4.687589 4.859494 4.892459 4.801111 33 H 4.056574 5.136613 6.054546 6.015300 5.108427 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991819 4.933066 4.949422 3.989619 2.741288 37 H 7.513028 8.792456 9.487111 9.030887 7.814447 38 H 9.228453 10.433306 10.947835 10.342826 9.152114 39 H 11.324747 12.444134 12.804521 12.099012 10.971894 40 H 10.164275 10.995472 10.888599 9.933174 9.026117 41 H 7.732601 8.627842 8.604496 7.674001 6.671379 42 H 4.038993 4.978475 5.062101 4.155054 2.933909 43 H 4.375097 5.592714 6.074789 5.440204 4.165003 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431132 0.000000 24 C 3.529971 2.225858 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386670 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119592 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533632 7.740335 9.778901 9.931579 11.266307 33 H 4.651152 5.261427 6.571026 7.189274 8.628368 34 H 3.915700 4.709736 6.421333 6.752928 8.134820 35 H 6.147785 7.326571 9.532286 9.297910 10.398375 36 H 1.085009 2.084906 4.461830 3.870219 4.928564 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193828 4.832914 2.688747 2.736908 2.166121 39 H 8.155185 6.871731 5.038696 4.647046 3.406645 40 H 6.973360 6.200637 5.911686 4.624599 3.407432 41 H 4.495459 3.787057 4.072224 2.670344 2.149415 42 H 2.683398 3.808660 5.952657 5.779443 6.967440 43 H 2.784000 3.413199 5.047716 5.265525 6.579046 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393523 13.642548 13.874009 12.882167 11.556429 33 H 9.461101 10.813767 11.393136 10.718679 9.353630 34 H 9.148378 10.440643 10.827428 9.991983 8.636358 35 H 11.667335 12.741239 12.684598 11.531452 10.340530 36 H 6.254553 7.330966 7.328893 6.238520 4.937466 37 H 2.860454 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412410 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145767 1.084399 42 H 8.143760 9.297730 9.438465 8.448353 7.164834 43 H 7.551483 8.809414 9.207810 8.434149 7.113202 31 32 33 34 35 31 C 0.000000 32 H 15.227866 0.000000 33 H 12.806250 4.164263 0.000000 34 H 12.216869 4.936857 3.590278 0.000000 35 H 13.921308 5.387879 6.996641 4.274033 0.000000 36 H 8.643765 6.717509 5.447352 4.528341 5.949414 37 H 6.571830 10.620552 7.174506 7.186273 10.484790 38 H 4.577278 12.382460 9.169814 9.049472 11.912263 39 H 2.671372 14.520690 11.519310 11.255598 13.716827 40 H 2.673219 13.234633 11.362147 10.510174 11.667937 41 H 4.593361 10.820466 8.943912 8.074969 9.457751 42 H 10.758405 4.606084 3.834446 4.500252 6.086696 43 H 10.579551 5.162436 2.767637 4.407197 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600682 2.178446 0.000000 39 H 8.330324 4.630000 2.454380 0.000000 40 H 6.568639 6.318424 4.961658 4.306689 0.000000 41 H 4.132960 4.798903 4.301615 4.960484 2.479859 42 H 2.717708 6.913249 8.291865 10.215124 8.813194 43 H 3.392462 5.855899 7.477872 9.611118 8.996564 41 42 43 41 H 0.000000 42 H 6.461432 0.000000 43 H 6.642924 1.781752 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): 0.3449982 0.0570266 0.0542945 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 2809.4438328970 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000002 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3310 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1100 491. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001955 0.000000169 0.000000305 2 9 0.000002007 0.000000200 -0.000000746 3 9 0.000002288 -0.000000722 -0.000000248 4 8 -0.000000252 -0.000000570 0.000000543 5 1 -0.000000411 0.000000011 0.000000192 6 7 0.000001680 -0.000002559 0.000001238 7 7 0.000003171 -0.000002390 0.000001089 8 7 0.000000421 -0.000002005 0.000000839 9 7 -0.000000643 0.000000535 -0.000000214 10 7 -0.000002467 0.000002856 -0.000001054 11 6 0.000000725 -0.000002629 0.000000830 12 6 0.000000709 -0.000002163 0.000001337 13 6 0.000000523 -0.000001681 0.000000770 14 6 0.000000387 -0.000000603 0.000000297 15 6 0.000001426 -0.000000553 -0.000000078 16 6 0.000001290 -0.000000189 -0.000000329 17 6 0.000002049 0.000000033 -0.000000627 18 6 0.000002913 -0.000000169 -0.000000883 19 6 0.000002968 -0.000000029 -0.000000810 20 6 0.000002210 -0.000000441 -0.000000269 21 6 0.000000352 -0.000000268 0.000000089 22 6 -0.000000329 0.000000172 0.000000153 23 6 -0.000001852 0.000000668 0.000000216 24 6 -0.000001663 0.000000877 -0.000000120 25 6 -0.000001733 0.000001307 -0.000000308 26 6 -0.000002617 0.000001507 -0.000000131 27 6 -0.000002841 0.000001957 -0.000000334 28 6 -0.000002099 0.000002061 -0.000000701 29 6 -0.000001170 0.000001845 -0.000000772 30 6 -0.000000974 0.000001409 -0.000000627 31 6 -0.000002293 0.000002539 -0.000000808 32 1 0.000002560 -0.000002914 0.000001025 33 1 -0.000000238 -0.000002086 0.000001351 34 1 0.000000628 -0.000000156 -0.000000132 35 1 0.000003512 0.000000176 -0.000001166 36 1 0.000000886 -0.000000164 -0.000000175 37 1 -0.000002875 0.000000829 0.000000360 38 1 -0.000003203 0.000001379 0.000000104 39 1 -0.000003549 0.000002107 -0.000000235 40 1 -0.000000612 0.000001993 -0.000001044 41 1 -0.000000270 0.000001252 -0.000000685 42 1 0.000001245 -0.000001779 0.000000718 43 1 0.000000097 -0.000001814 0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000086 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 30 DE= 2.09D-11 DEPred=-1.44D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00251 0.00594 0.00683 0.00953 0.01146 Eigenvalues --- 0.01246 0.01522 0.01585 0.01645 0.01795 Eigenvalues --- 0.01803 0.01828 0.01975 0.02041 0.02046 Eigenvalues --- 0.02060 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02246 Eigenvalues --- 0.02272 0.02276 0.02387 0.02434 0.02452 Eigenvalues --- 0.02466 0.02738 0.03585 0.04628 0.05314 Eigenvalues --- 0.05426 0.05596 0.06593 0.07073 0.07503 Eigenvalues --- 0.08476 0.08567 0.09219 0.12659 0.13300 Eigenvalues --- 0.15160 0.15330 0.15857 0.15982 0.15999 Eigenvalues --- 0.16002 0.16005 0.16032 0.16048 0.16150 Eigenvalues --- 0.16406 0.17460 0.20342 0.21516 0.22124 Eigenvalues --- 0.22941 0.23141 0.23407 0.23639 0.23938 Eigenvalues --- 0.24042 0.24163 0.24612 0.24948 0.24973 Eigenvalues --- 0.25050 0.25114 0.25890 0.26087 0.26215 Eigenvalues --- 0.26726 0.30586 0.32185 0.33821 0.34054 Eigenvalues --- 0.34253 0.34662 0.34857 0.35031 0.35109 Eigenvalues --- 0.35146 0.35184 0.35281 0.35480 0.35668 Eigenvalues --- 0.35844 0.36330 0.36788 0.37776 0.39640 Eigenvalues --- 0.40431 0.41399 0.41585 0.41704 0.42315 Eigenvalues --- 0.43307 0.43693 0.44391 0.45056 0.45396 Eigenvalues --- 0.45800 0.46488 0.46671 0.46806 0.48881 Eigenvalues --- 0.48987 0.50917 0.51164 0.51498 0.52143 Eigenvalues --- 0.53091 0.54024 0.54632 0.55064 0.56112 Eigenvalues --- 0.59041 0.65768 1.22443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.77113984D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50888777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000599 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 3.37575 -0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19117 -0.00000 0.00000 -0.00000 -0.00000 3.19116 R3 2.55311 0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 -0.00000 0.00000 0.00000 0.00000 2.59628 R5 1.82749 -0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.67633 -0.00000 0.00000 -0.00000 -0.00000 2.67633 R7 2.57143 -0.00000 0.00000 -0.00000 -0.00000 2.57143 R8 2.49930 0.00000 0.00000 0.00000 0.00000 2.49930 R9 2.57351 -0.00000 0.00000 -0.00000 -0.00000 2.57351 R10 2.50390 0.00000 0.00000 0.00000 0.00000 2.50390 R11 2.55138 -0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72718 0.00000 0.00000 -0.00000 -0.00000 2.72718 R13 2.54045 -0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 R16 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R17 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93092 0.00000 0.00000 0.00000 0.00000 2.93092 R19 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 R20 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R21 2.94875 0.00000 0.00000 0.00000 0.00000 2.94875 R22 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R23 2.63836 0.00000 0.00000 0.00000 0.00000 2.63836 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62335 0.00000 0.00000 -0.00000 -0.00000 2.62335 R26 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63832 -0.00000 0.00000 0.00000 0.00000 2.63832 R28 2.60898 0.00000 0.00000 0.00000 0.00000 2.60898 R29 2.05834 0.00000 0.00000 -0.00000 -0.00000 2.05834 R30 2.58799 0.00000 0.00000 0.00000 0.00000 2.58799 R31 2.60768 -0.00000 0.00000 -0.00000 -0.00000 2.60767 R32 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.76891 -0.00000 0.00000 0.00000 0.00000 2.76891 R36 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65210 -0.00000 0.00000 0.00000 0.00000 2.65210 R38 2.61658 0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65341 -0.00000 0.00000 0.00000 0.00000 2.65341 R43 2.69212 0.00000 0.00000 -0.00000 -0.00000 2.69212 R44 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R45 2.04959 0.00000 0.00000 -0.00000 -0.00000 2.04959 R46 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.54885 -0.00000 0.00000 -0.00000 -0.00000 1.54885 A2 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A3 1.78271 -0.00000 0.00000 -0.00000 -0.00000 1.78271 A4 1.77509 0.00000 0.00000 0.00000 0.00000 1.77509 A5 1.91583 -0.00000 0.00000 -0.00000 -0.00000 1.91583 A6 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A7 2.25362 0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 -0.00000 0.00000 -0.00000 -0.00000 1.95257 A9 2.02152 -0.00000 0.00000 0.00000 0.00000 2.02152 A10 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A11 2.11456 0.00000 0.00000 -0.00000 -0.00000 2.11456 A12 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A13 2.21879 -0.00000 0.00000 0.00000 0.00000 2.21879 A14 2.13489 -0.00000 0.00000 -0.00000 -0.00000 2.13489 A15 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A16 1.88179 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A17 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A18 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A19 1.88681 -0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 -0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 0.00000 0.00000 0.00000 0.00000 1.94330 A23 1.95909 -0.00000 0.00000 -0.00000 -0.00000 1.95909 A24 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A25 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A26 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A27 2.08979 -0.00000 0.00000 -0.00000 -0.00000 2.08979 A28 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A29 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 A30 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A31 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A32 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A33 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A34 2.08693 -0.00000 0.00000 0.00000 0.00000 2.08693 A35 2.12920 0.00000 0.00000 0.00000 0.00000 2.12920 A36 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 A37 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A38 2.14910 -0.00000 0.00000 0.00000 0.00000 2.14910 A39 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A40 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 A41 2.09599 -0.00000 0.00000 -0.00000 -0.00000 2.09599 A42 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A43 2.23311 -0.00000 0.00000 -0.00000 -0.00000 2.23310 A44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A45 2.00709 0.00000 0.00000 0.00000 0.00000 2.00709 A46 1.96760 0.00000 0.00000 0.00000 0.00000 1.96760 A47 2.18608 -0.00000 0.00000 -0.00000 -0.00000 2.18608 A48 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 A49 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A50 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A51 2.23214 -0.00000 0.00000 -0.00000 -0.00000 2.23214 A52 2.00276 -0.00000 0.00000 -0.00000 -0.00000 2.00276 A53 2.09933 0.00000 0.00000 0.00000 0.00000 2.09934 A54 2.18108 0.00000 0.00000 -0.00000 -0.00000 2.18108 A55 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A56 2.08570 0.00000 0.00000 -0.00000 -0.00000 2.08570 A57 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A58 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A59 2.10386 -0.00000 0.00000 0.00000 0.00000 2.10386 A60 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A61 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A62 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A63 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A64 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A65 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A67 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09125 -0.00000 0.00000 0.00000 0.00000 2.09125 A69 2.10176 -0.00000 0.00000 0.00000 0.00000 2.10176 A70 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A71 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A74 3.14177 -0.00000 0.00000 0.00000 0.00000 3.14177 D1 -0.01465 -0.00000 0.00000 -0.00001 -0.00001 -0.01466 D2 3.06943 -0.00000 0.00000 -0.00000 -0.00000 3.06942 D3 0.00539 0.00000 0.00000 0.00001 0.00001 0.00540 D4 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D5 -2.98256 -0.00000 0.00000 -0.00000 -0.00000 -2.98256 D6 -0.93803 -0.00000 0.00000 -0.00000 -0.00000 -0.93804 D7 1.21066 -0.00000 0.00000 -0.00000 -0.00000 1.21066 D8 0.00314 0.00000 0.00000 0.00002 0.00002 0.00316 D9 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D10 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D11 3.13385 -0.00000 0.00000 -0.00001 -0.00001 3.13384 D12 -0.01324 0.00000 0.00000 0.00002 0.00002 -0.01322 D13 -3.03354 0.00000 0.00000 0.00001 0.00001 -3.03353 D14 0.00626 -0.00000 0.00000 -0.00002 -0.00002 0.00624 D15 -3.12509 -0.00000 0.00000 -0.00000 -0.00000 -3.12510 D16 0.01655 -0.00000 0.00000 -0.00001 -0.00001 0.01654 D17 -3.12871 -0.00000 0.00000 -0.00001 -0.00001 -3.12872 D18 3.02358 -0.00000 0.00000 -0.00000 -0.00000 3.02358 D19 -0.12168 -0.00000 0.00000 0.00000 0.00000 -0.12168 D20 1.72706 0.00000 0.00000 0.00000 0.00000 1.72707 D21 -0.39095 0.00000 0.00000 0.00001 0.00001 -0.39094 D22 -2.47030 0.00000 0.00000 0.00001 0.00001 -2.47030 D23 -1.26722 -0.00000 0.00000 -0.00000 -0.00000 -1.26722 D24 2.89795 -0.00000 0.00000 -0.00000 -0.00000 2.89795 D25 0.81860 -0.00000 0.00000 -0.00000 -0.00000 0.81860 D26 0.02004 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0.05399 D81 0.06361 -0.00000 0.00000 -0.00000 -0.00000 0.06360 D82 -3.08100 -0.00000 0.00000 -0.00000 -0.00000 -3.08101 D83 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D84 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13424 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D87 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D88 0.00159 0.00000 0.00000 0.00000 0.00000 0.00160 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D91 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D93 3.13534 -0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00418 -0.00000 0.00000 0.00000 0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D96 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D100 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.460166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174853 5.357613 7.774962 2 9 0 0.039610 7.368131 1.069589 3 9 0 2.828311 10.167436 4.825081 4 8 0 2.568635 5.935589 5.052018 5 1 0 1.619175 5.751970 5.047414 6 7 0 4.947065 6.167923 1.653120 7 7 0 4.799592 8.214662 2.636588 8 7 0 4.641189 7.222417 3.555814 9 7 0 1.772404 7.738698 8.786446 10 7 0 0.084544 9.096538 16.080130 11 6 0 4.982947 7.521868 1.522110 12 6 0 4.720427 6.019618 2.947661 13 6 0 4.278863 7.531953 4.918029 14 6 0 2.759085 7.335059 5.156841 15 6 0 1.972235 8.099949 4.047473 16 6 0 1.290814 7.382801 3.062269 17 6 0 0.697464 8.074377 2.014986 18 6 0 0.725166 9.468177 1.939160 19 6 0 1.427211 10.161285 2.904989 20 6 0 2.045514 9.486979 3.924084 21 6 0 2.369539 7.854640 6.483500 22 6 0 2.085673 7.135574 7.626544 23 6 0 1.805847 5.513284 9.415474 24 6 0 1.625904 6.854770 9.786220 25 6 0 1.295624 7.315511 11.137358 26 6 0 1.203361 6.420592 12.213677 27 6 0 0.891792 6.872697 13.484795 28 6 0 0.666042 8.240709 13.701974 29 6 0 0.757018 9.144983 12.631659 30 6 0 1.069207 8.681611 11.365659 31 6 0 0.346540 8.710746 15.008305 32 1 0 5.158812 8.018015 0.577441 33 1 0 4.610644 5.090838 3.488150 34 1 0 1.256598 6.300145 3.066248 35 1 0 0.164400 9.958026 1.144175 36 1 0 2.316750 8.932613 6.594997 37 1 0 1.725471 4.634653 10.041117 38 1 0 1.380370 5.360354 12.065935 39 1 0 0.823311 6.175946 14.312816 40 1 0 0.582287 10.201759 12.802086 41 1 0 1.142086 9.372497 10.533022 42 1 0 4.564309 8.564043 5.112242 43 1 0 4.818307 6.868949 5.598841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318707 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811324 4.930303 4.245875 0.000000 5 H 2.811372 4.574941 4.583425 0.967064 0.000000 6 N 6.768952 5.085678 5.526894 4.154927 4.771698 7 N 6.438546 5.082276 3.533946 4.000706 4.689562 8 N 5.230824 5.232311 3.683843 2.861823 3.676908 9 N 2.618134 7.917687 4.765094 4.222692 4.236853 10 N 9.344772 15.109790 11.634054 11.738039 11.630222 11 C 7.188014 4.966386 4.748800 4.561297 5.184136 12 C 5.497366 5.220698 4.930436 3.010912 3.754779 13 C 4.161331 5.727879 3.009736 2.343333 3.202971 14 C 3.332593 4.909406 2.852581 1.416253 1.953852 15 C 4.632022 3.624692 2.368975 2.459523 2.576342 16 C 5.205035 2.352976 3.636701 2.772427 2.590026 17 C 6.537645 1.351048 4.100980 4.159237 3.929216 18 C 7.283880 2.374097 3.638780 5.056426 4.926529 19 C 6.881196 3.618818 2.376945 4.875355 4.906006 20 C 5.647801 4.081827 1.373895 3.762747 3.923510 21 C 2.817964 5.914025 2.882681 2.402402 2.654546 22 C 1.786371 6.872708 4.194269 2.881214 2.963763 23 C 1.688692 8.730054 6.616515 4.449712 4.378558 24 C 2.566707 8.874656 6.085428 4.913889 4.865439 25 C 3.988999 10.145950 7.094184 6.368367 6.295774 26 C 4.666466 11.244680 8.442195 7.306747 7.209389 27 C 6.045156 12.454276 9.465520 8.648797 8.542512 28 C 6.761525 12.677971 9.337394 9.151785 9.055589 29 C 6.319962 11.719784 8.141150 8.428115 8.353240 30 C 5.016425 10.430453 6.934068 7.046345 6.986092 31 C 8.179699 14.006592 10.582022 10.571984 10.468682 32 H 8.233229 5.183704 5.300348 5.573810 6.135524 33 H 4.937712 5.650651 5.544000 2.707229 3.437628 34 H 4.889125 2.570661 4.529869 2.407826 2.087337 35 H 8.317034 2.593972 4.548554 6.101769 5.919675 36 H 3.767370 6.177629 2.217902 3.380293 3.605290 37 H 2.420759 9.529026 7.683422 5.224411 5.118278 38 H 4.363904 11.258261 8.811047 7.137079 7.033494 39 H 6.726059 13.319856 10.486618 9.426893 9.309180 40 H 7.160585 12.082029 8.287244 9.066936 9.000594 41 H 4.979236 9.735990 6.004655 6.624861 6.589972 42 H 4.804245 6.184347 2.380550 3.300774 4.072563 43 H 3.742658 6.602973 3.929225 2.496237 3.433098 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196763 1.361844 0.000000 9 N 7.964304 6.871038 5.987986 0.000000 10 N 15.503533 14.273689 13.458597 7.608577 0.000000 11 C 1.360742 1.325008 2.083848 7.945135 15.440528 12 C 1.322571 2.218389 1.350131 6.762949 14.262559 13 C 3.600931 2.437668 1.443164 4.614079 12.026335 14 C 4.292497 3.359918 2.473518 3.782921 11.383067 15 C 4.279634 3.161914 2.852210 4.756921 12.220532 16 C 4.102414 3.631077 3.390328 5.755414 13.185473 17 C 4.671683 4.151328 4.318907 6.864462 14.115550 18 C 5.366370 4.319566 4.795023 7.139547 14.160352 19 C 5.468409 3.903118 4.403427 6.370213 13.286112 20 C 4.959074 3.295662 3.464303 5.174324 12.319387 21 C 5.728982 4.564374 3.759181 2.381926 9.942777 22 C 6.693706 5.781820 4.807186 1.344347 8.905786 23 C 8.399402 7.887538 6.730224 2.312847 7.760169 24 C 8.811878 7.939700 6.931455 1.342512 6.856720 25 C 10.227451 9.238471 8.287417 2.435815 5.391639 26 C 11.207343 10.386154 9.349875 3.715795 4.833415 27 C 12.527190 11.608418 10.619084 4.857975 3.511821 28 C 12.953706 11.812269 10.944555 5.063445 2.593493 29 C 12.122199 10.821707 10.057534 4.218330 3.513762 30 C 10.755921 9.504236 8.711026 2.834769 4.834042 31 C 14.352413 13.158083 12.321472 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884455 16.347623 33 H 2.154212 3.243322 2.132872 6.568006 13.967432 34 H 3.953981 4.050036 3.541994 5.920823 13.362434 35 H 6.123544 5.172197 5.774184 8.118830 14.960993 36 H 6.243735 4.727469 4.190993 2.554249 9.745633 37 H 9.115266 8.780304 7.566841 3.348357 7.685749 38 H 11.036313 10.428363 9.301741 4.070045 5.634891 39 H 13.314403 12.502059 11.462303 5.820975 3.492711 40 H 12.634182 11.183540 10.528281 4.858849 3.494973 41 H 10.178400 8.779043 8.096171 2.473283 5.653756 42 H 4.225331 2.511233 2.056292 4.687824 11.859444 43 H 4.009580 3.253650 2.080930 4.493864 11.714439 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265177 3.233841 1.550976 0.000000 15 C 3.971904 3.617999 2.530024 1.560412 0.000000 16 C 4.002908 3.692377 3.520587 2.558385 1.396160 17 C 4.348972 4.612607 4.642015 3.829899 2.399312 18 C 4.700080 5.373243 5.025076 4.363541 2.805747 19 C 4.639196 5.291549 4.370084 3.851270 2.418973 20 C 4.273132 4.486776 3.130161 2.580627 1.394435 21 C 5.617476 4.625596 2.490049 1.477070 2.480374 22 C 6.768126 5.484453 3.507599 2.567627 3.708454 23 C 8.742630 7.112227 5.515238 4.729004 5.961036 24 C 8.944846 7.552446 5.585343 4.790190 5.882485 25 C 10.300094 8.971051 6.901203 6.157002 7.165166 26 C 11.393318 9.919153 7.995018 7.283918 8.372472 27 C 12.659574 11.243549 9.235602 8.547244 9.577920 28 C 12.942237 11.705834 9.524311 8.844226 9.743477 29 C 11.996460 10.920455 8.631648 7.947137 8.732531 30 C 10.656352 9.554073 7.293527 6.574063 7.396596 31 C 14.310387 13.108478 10.893410 10.235440 11.097558 32 H 1.081430 3.131088 4.455477 5.214981 4.711911 33 H 3.148624 1.080192 2.848451 3.354002 4.040890 34 H 4.214576 3.477193 3.752404 2.774724 2.171228 35 H 5.412587 6.286573 6.087415 5.451040 3.892283 36 H 5.901949 5.250359 2.936658 2.194569 2.702203 37 H 9.566642 7.823363 6.415620 5.675975 6.927693 38 H 11.350020 9.733116 8.013093 7.316823 8.494199 39 H 13.517258 12.015769 10.101565 9.429880 10.507097 40 H 12.401028 11.477116 9.107738 8.450218 9.110039 41 H 9.968630 9.032387 6.689926 5.972366 6.661146 42 H 3.761707 3.344231 1.088305 2.184314 2.840416 43 H 4.131967 2.785624 1.092739 2.157086 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396137 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094948 4.360543 3.052889 22 C 4.639561 5.856454 6.295900 5.646377 4.386220 23 C 6.642558 7.909168 8.526683 8.008351 6.782555 24 C 6.752972 7.920954 8.319710 7.637005 6.439661 25 C 8.075371 9.173404 9.463944 8.711351 7.570266 26 C 9.202270 10.344285 10.727635 10.034668 8.878587 27 C 10.442628 11.534223 11.834947 11.092059 9.978614 28 C 10.692506 11.688214 11.826833 10.992855 9.953053 29 C 9.744919 10.670683 10.697430 9.802557 8.809032 30 C 8.407277 9.377740 9.465514 8.596542 7.548432 31 C 12.056653 13.013625 13.096550 12.237735 11.240507 32 H 4.641042 4.687573 4.859472 4.892436 4.801094 33 H 4.056568 5.136604 6.054537 6.015294 5.108424 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991821 4.933068 4.949424 3.989621 2.741289 37 H 7.513026 8.792455 9.487111 9.030888 7.814447 38 H 9.228452 10.433305 10.947835 10.342827 9.152114 39 H 11.324747 12.444135 12.804523 12.099014 10.971895 40 H 10.164279 10.995478 10.888605 9.933179 9.026121 41 H 7.732604 8.627847 8.604501 7.674006 6.671382 42 H 4.038996 4.978479 5.062107 4.155061 2.933916 43 H 4.375094 5.592711 6.074789 5.440207 4.165006 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794228 2.431131 0.000000 24 C 3.529970 2.225857 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386669 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119592 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745718 6.605535 5.687846 4.222757 32 H 6.533626 7.740332 9.778900 9.931576 11.266303 33 H 4.651159 5.261437 6.571036 7.189285 8.628378 34 H 3.915700 4.709735 6.421332 6.752927 8.134820 35 H 6.147786 7.326571 9.532286 9.297910 10.398378 36 H 1.085009 2.084906 4.461829 3.870220 4.928565 37 H 4.841464 3.494926 1.081610 2.236919 2.928056 38 H 6.193828 4.832914 2.688747 2.736909 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973361 6.200637 5.911686 4.624599 3.407432 41 H 4.495459 3.787057 4.072225 2.670344 2.149415 42 H 2.683396 3.808657 5.952650 5.779438 6.967435 43 H 2.784003 3.413203 5.047715 5.265528 6.579049 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713753 32 H 12.393520 13.642544 13.874003 12.882159 11.556422 33 H 9.461112 10.813777 11.393146 10.718688 9.353639 34 H 9.148377 10.440642 10.827429 9.991985 8.636360 35 H 11.667337 12.741243 12.684603 11.531458 10.340535 36 H 6.254554 7.330966 7.328894 6.238521 4.937467 37 H 2.860453 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412410 2.159289 1.084598 2.147385 41 H 3.397367 3.876159 3.398503 2.145767 1.084399 42 H 8.143754 9.297724 9.438460 8.448348 7.164829 43 H 7.551484 8.809416 9.207812 8.434152 7.113205 31 32 33 34 35 31 C 0.000000 32 H 15.227859 0.000000 33 H 12.806259 4.164263 0.000000 34 H 12.216870 4.936853 3.590272 0.000000 35 H 13.921314 5.387855 6.996630 4.274033 0.000000 36 H 8.643766 6.717499 5.447356 4.528342 5.949416 37 H 6.571829 10.620552 7.174517 7.186271 10.484790 38 H 4.577278 12.382459 9.169826 9.049469 11.912264 39 H 2.671372 14.520686 11.519320 11.255597 13.716830 40 H 2.673219 13.234624 11.362155 10.510177 11.667945 41 H 4.593361 10.820457 8.943920 8.074972 9.457757 42 H 10.758399 4.606083 3.834446 4.500253 6.086703 43 H 10.579552 5.162437 2.767637 4.407192 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600682 2.178446 0.000000 39 H 8.330324 4.629999 2.454380 0.000000 40 H 6.568640 6.318424 4.961658 4.306689 0.000000 41 H 4.132961 4.798903 4.301615 4.960484 2.479859 42 H 2.717707 6.913241 8.291859 10.215118 8.813189 43 H 3.392466 5.855896 7.477872 9.611119 8.996567 41 42 43 41 H 0.000000 42 H 6.461429 0.000000 43 H 6.642928 1.781751 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): 0.3449988 0.0570266 0.0542945 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 2809.4439989278 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2882 544. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1100 491. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001192 0.000000237 0.000000415 2 9 0.000001987 0.000000197 -0.000000783 3 9 0.000002099 -0.000001036 -0.000000438 4 8 -0.000000201 -0.000000599 0.000000239 5 1 -0.000000499 0.000000010 0.000000052 6 7 0.000000255 -0.000002545 0.000001088 7 7 0.000000287 -0.000002346 0.000000577 8 7 0.000001915 -0.000002105 0.000000951 9 7 -0.000000443 0.000000702 -0.000000285 10 7 -0.000002465 0.000002851 -0.000001066 11 6 0.000003525 -0.000002619 0.000001358 12 6 0.000000275 -0.000002146 0.000001375 13 6 0.000000638 -0.000001613 0.000000890 14 6 0.000000554 -0.000000544 0.000000307 15 6 0.000001268 -0.000000210 -0.000000333 16 6 0.000001378 -0.000000142 -0.000000120 17 6 0.000002111 0.000000104 -0.000000560 18 6 0.000003031 0.000000086 -0.000000783 19 6 0.000002903 -0.000000747 -0.000000760 20 6 0.000002471 -0.000000286 -0.000000111 21 6 0.000000354 -0.000000172 -0.000000132 22 6 -0.000000861 0.000000126 -0.000000046 23 6 -0.000002544 0.000000526 0.000000248 24 6 -0.000001295 0.000000851 0.000000159 25 6 -0.000001710 0.000001362 -0.000000270 26 6 -0.000002649 0.000001515 -0.000000073 27 6 -0.000002841 0.000002016 -0.000000338 28 6 -0.000002095 0.000002086 -0.000000724 29 6 -0.000001185 0.000001785 -0.000000715 30 6 -0.000000986 0.000001385 -0.000000629 31 6 -0.000002295 0.000002546 -0.000000801 32 1 0.000002602 -0.000002893 0.000000974 33 1 -0.000000203 -0.000002126 0.000001359 34 1 0.000000616 -0.000000173 -0.000000142 35 1 0.000003499 0.000000174 -0.000001157 36 1 0.000000944 -0.000000136 -0.000000140 37 1 -0.000002929 0.000000697 0.000000468 38 1 -0.000003194 0.000001312 0.000000075 39 1 -0.000003547 0.000002090 -0.000000215 40 1 -0.000000615 0.000002008 -0.000001042 41 1 -0.000000265 0.000001280 -0.000000727 42 1 0.000001249 -0.000001679 0.000000699 43 1 0.000000055 -0.000001829 0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000795 RMS 0.000000125 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 31 DE= -2.46D-11 DEPred=-2.46D-11 R= 9.98D-01 Trust test= 9.98D-01 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00249 0.00571 0.00702 0.00953 0.01140 Eigenvalues --- 0.01238 0.01520 0.01582 0.01671 0.01799 Eigenvalues --- 0.01805 0.01828 0.01976 0.02040 0.02045 Eigenvalues --- 0.02058 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02190 0.02206 0.02212 0.02246 Eigenvalues --- 0.02272 0.02287 0.02389 0.02432 0.02454 Eigenvalues --- 0.02465 0.02849 0.03617 0.04626 0.05313 Eigenvalues --- 0.05455 0.05618 0.06592 0.07081 0.07503 Eigenvalues --- 0.08486 0.08568 0.09195 0.12643 0.13357 Eigenvalues --- 0.15173 0.15309 0.15860 0.15982 0.15998 Eigenvalues --- 0.16002 0.16005 0.16033 0.16045 0.16151 Eigenvalues --- 0.16391 0.17502 0.20335 0.21510 0.22123 Eigenvalues --- 0.22924 0.23132 0.23384 0.23631 0.23949 Eigenvalues --- 0.24043 0.24153 0.24626 0.24946 0.24971 Eigenvalues --- 0.25050 0.25115 0.25893 0.26089 0.26245 Eigenvalues --- 0.26752 0.30703 0.32174 0.33807 0.34083 Eigenvalues --- 0.34264 0.34669 0.34857 0.35032 0.35108 Eigenvalues --- 0.35145 0.35184 0.35281 0.35478 0.35668 Eigenvalues --- 0.35851 0.36299 0.36848 0.37768 0.39656 Eigenvalues --- 0.40396 0.41352 0.41588 0.41791 0.42314 Eigenvalues --- 0.43262 0.43687 0.44401 0.45075 0.45402 Eigenvalues --- 0.45822 0.46493 0.46674 0.46853 0.48841 Eigenvalues --- 0.48998 0.50914 0.51160 0.51642 0.52278 Eigenvalues --- 0.53094 0.54018 0.54606 0.55122 0.56113 Eigenvalues --- 0.59030 0.65768 1.22437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.09268037D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49381283D-03 Quartic linear search produced a step of -0.25034. Iteration 1 RMS(Cart)= 0.00001510 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 3.37575 0.00000 -0.00000 -0.00000 -0.00000 3.37575 R2 3.19116 0.00000 0.00000 0.00000 0.00000 3.19117 R3 2.55311 0.00000 0.00000 0.00000 0.00000 2.55311 R4 2.59628 -0.00000 -0.00000 -0.00000 -0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 0.00000 0.00000 0.00000 0.00000 2.67633 R7 2.57143 0.00000 0.00000 0.00000 0.00000 2.57143 R8 2.49930 0.00000 -0.00000 0.00000 0.00000 2.49930 R9 2.57351 -0.00000 0.00000 -0.00000 -0.00000 2.57351 R10 2.50390 -0.00000 -0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 -0.00000 -0.00000 -0.00000 -0.00000 2.55138 R12 2.72718 -0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R17 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R18 2.93092 -0.00000 -0.00000 -0.00000 -0.00000 2.93092 R19 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R20 2.06498 0.00000 0.00000 -0.00000 0.00000 2.06498 R21 2.94875 -0.00000 -0.00000 0.00000 -0.00000 2.94875 R22 2.79126 0.00000 0.00000 -0.00000 -0.00000 2.79126 R23 2.63836 -0.00000 -0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 -0.00000 -0.00000 -0.00000 -0.00000 2.63510 R25 2.62335 0.00000 0.00000 0.00000 0.00000 2.62335 R26 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R27 2.63832 -0.00000 -0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 -0.00000 -0.00000 -0.00000 -0.00000 2.60898 R29 2.05834 0.00000 0.00000 -0.00000 -0.00000 2.05834 R30 2.58799 -0.00000 -0.00000 -0.00000 -0.00000 2.58799 R31 2.60767 0.00000 0.00000 0.00000 0.00000 2.60767 R32 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R33 2.65196 0.00000 -0.00000 0.00000 0.00000 2.65196 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.76891 0.00000 -0.00000 0.00000 0.00000 2.76891 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65210 -0.00000 -0.00000 -0.00000 -0.00000 2.65210 R38 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65341 -0.00000 -0.00000 -0.00000 -0.00000 2.65341 R43 2.69212 0.00000 0.00000 0.00000 0.00000 2.69212 R44 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R45 2.04959 0.00000 0.00000 -0.00000 -0.00000 2.04959 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54885 0.00000 0.00000 0.00000 0.00000 1.54885 A2 1.89653 -0.00000 -0.00000 -0.00000 -0.00000 1.89653 A3 1.78271 0.00000 0.00000 0.00000 0.00000 1.78271 A4 1.77509 -0.00000 -0.00000 -0.00000 -0.00000 1.77509 A5 1.91583 0.00000 0.00000 0.00000 0.00000 1.91583 A6 2.10604 0.00000 -0.00000 0.00000 0.00000 2.10605 A7 2.25362 -0.00000 -0.00000 -0.00000 -0.00000 2.25362 A8 1.95257 0.00000 0.00000 0.00000 0.00000 1.95257 A9 2.02152 -0.00000 -0.00000 -0.00000 -0.00000 2.02152 A10 2.14705 0.00000 0.00000 -0.00000 -0.00000 2.14705 A11 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A12 1.92949 -0.00000 -0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 0.00000 -0.00000 -0.00000 -0.00000 2.21879 A14 2.13489 0.00000 0.00000 0.00000 0.00000 2.13489 A15 1.94349 -0.00000 -0.00000 0.00000 0.00000 1.94349 A16 1.88178 0.00000 0.00000 0.00000 0.00000 1.88179 A17 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A18 1.92828 0.00000 0.00000 0.00000 0.00000 1.92829 A19 1.88681 0.00000 -0.00000 -0.00000 -0.00000 1.88680 A20 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 -0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 -0.00000 -0.00000 -0.00000 -0.00000 1.94330 A23 1.95909 0.00000 0.00000 0.00000 0.00000 1.95909 A24 1.89908 0.00000 -0.00000 0.00000 0.00000 1.89908 A25 1.93057 -0.00000 -0.00000 -0.00000 -0.00000 1.93057 A26 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A27 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A28 2.12233 -0.00000 -0.00000 -0.00000 -0.00000 2.12233 A29 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 A30 2.07724 -0.00000 -0.00000 0.00000 -0.00000 2.07724 A31 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A32 2.07967 -0.00000 -0.00000 -0.00000 -0.00000 2.07967 A33 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A34 2.08693 0.00000 -0.00000 0.00000 0.00000 2.08693 A35 2.12920 -0.00000 -0.00000 -0.00000 -0.00000 2.12920 A36 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 A37 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A38 2.14910 0.00000 -0.00000 0.00000 0.00000 2.14910 A39 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A40 2.05393 -0.00000 -0.00000 0.00000 0.00000 2.05393 A41 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A42 2.13161 -0.00000 -0.00000 -0.00000 -0.00000 2.13161 A43 2.23310 0.00000 0.00000 0.00000 0.00000 2.23311 A44 2.04273 -0.00000 -0.00000 0.00000 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2.09211 -0.00000 -0.00000 0.00000 0.00000 2.09211 A64 2.09368 0.00000 -0.00000 -0.00000 -0.00000 2.09368 A65 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A67 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A69 2.10176 -0.00000 -0.00000 -0.00000 -0.00000 2.10176 A70 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A71 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 3.14169 0.00000 -0.00000 0.00000 0.00000 3.14169 A74 3.14177 -0.00000 -0.00000 -0.00000 -0.00000 3.14177 D1 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D2 3.06942 0.00000 0.00000 -0.00000 0.00000 3.06942 D3 0.00540 -0.00000 -0.00000 0.00000 -0.00000 0.00539 D4 3.13763 -0.00000 -0.00000 0.00000 0.00000 3.13763 D5 -2.98256 0.00000 0.00000 -0.00000 -0.00000 -2.98256 D6 -0.93804 0.00000 0.00000 -0.00000 -0.00000 -0.93804 D7 1.21066 0.00000 0.00000 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0.81860 D26 0.02005 -0.00000 -0.00000 -0.00000 -0.00000 0.02004 D27 -3.06622 -0.00000 -0.00000 0.00000 -0.00000 -3.06622 D28 -0.01622 -0.00000 -0.00000 0.00000 0.00000 -0.01622 D29 3.13133 0.00000 0.00000 -0.00000 -0.00000 3.13133 D30 1.18758 -0.00000 -0.00000 0.00001 0.00001 1.18759 D31 -0.88732 -0.00000 -0.00000 0.00001 0.00001 -0.88731 D32 -2.98648 0.00000 -0.00000 0.00001 0.00001 -2.98647 D33 -3.00494 -0.00000 -0.00000 0.00002 0.00001 -3.00492 D34 1.20334 -0.00000 -0.00000 0.00002 0.00001 1.20336 D35 -0.89581 0.00000 -0.00000 0.00002 0.00001 -0.89580 D36 -0.91277 -0.00000 -0.00000 0.00002 0.00001 -0.91275 D37 -2.98767 0.00000 -0.00000 0.00002 0.00001 -2.98765 D38 1.19636 0.00000 -0.00000 0.00002 0.00001 1.19637 D39 -0.08353 0.00000 0.00000 -0.00000 -0.00000 -0.08353 D40 -3.10279 0.00000 0.00000 -0.00000 -0.00000 -3.10279 D41 1.91180 0.00000 0.00000 -0.00000 -0.00000 1.91180 D42 -1.10746 0.00000 0.00000 -0.00000 -0.00000 -1.10746 D43 -2.25982 -0.00000 0.00000 -0.00000 -0.00000 -2.25982 D44 1.00411 -0.00000 0.00000 -0.00000 -0.00000 1.00411 D45 0.20831 0.00000 0.00000 -0.00000 0.00000 0.20831 D46 -2.95903 0.00000 0.00000 0.00000 0.00000 -2.95903 D47 -1.81544 0.00000 0.00000 0.00000 0.00000 -1.81544 D48 1.30040 -0.00000 0.00000 0.00000 0.00000 1.30040 D49 2.37538 0.00000 0.00000 -0.00000 -0.00000 2.37538 D50 -0.79196 0.00000 0.00000 -0.00000 -0.00000 -0.79196 D51 -3.04085 0.00000 0.00000 0.00000 0.00000 -3.04085 D52 0.04488 0.00000 -0.00000 0.00000 0.00000 0.04488 D53 -0.01759 -0.00000 -0.00000 0.00000 0.00000 -0.01759 D54 3.06815 -0.00000 -0.00000 0.00000 0.00000 3.06815 D55 -0.01090 0.00000 -0.00000 0.00000 0.00000 -0.01090 D56 3.06894 0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03185 0.00000 -0.00000 0.00000 0.00000 -3.03185 D58 0.04799 0.00000 0.00000 -0.00000 -0.00000 0.04799 D59 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D60 -0.03599 0.00000 -0.00000 0.00000 0.00000 -0.03599 D61 0.05605 -0.00000 0.00000 -0.00000 -0.00000 0.05605 D62 -3.12320 0.00000 0.00000 -0.00000 -0.00000 -3.12320 D63 -3.11991 0.00000 0.00000 0.00000 0.00000 -3.11991 D64 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D65 0.05977 -0.00000 0.00000 -0.00000 -0.00000 0.05977 D66 -3.04431 0.00000 0.00000 0.00000 0.00000 -3.04431 D67 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D68 3.07297 -0.00000 0.00000 -0.00000 -0.00000 3.07297 D69 3.05418 -0.00000 0.00000 -0.00000 -0.00000 3.05417 D70 -0.02421 -0.00000 -0.00000 0.00000 0.00000 -0.02421 D71 0.03387 0.00000 0.00000 0.00000 0.00000 0.03387 D72 3.11296 -0.00000 -0.00000 0.00000 0.00000 3.11296 D73 -3.08242 0.00000 0.00000 0.00000 0.00000 -3.08241 D74 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D75 0.00483 0.00000 0.00000 -0.00000 0.00000 0.00483 D76 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D77 -3.12652 0.00000 0.00000 -0.00000 -0.00000 -3.12652 D78 0.00880 -0.00000 -0.00000 -0.00000 -0.00000 0.00880 D79 -3.08459 -0.00000 0.00000 -0.00002 -0.00002 -3.08460 D80 0.05399 -0.00000 0.00000 -0.00002 -0.00002 0.05397 D81 0.06360 0.00000 0.00000 -0.00002 -0.00002 0.06359 D82 -3.08101 0.00000 0.00000 -0.00002 -0.00002 -3.08102 D83 3.14022 0.00000 0.00000 -0.00000 0.00000 3.14022 D84 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D85 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D87 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D88 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D93 3.13534 0.00000 -0.00000 0.00000 0.00000 3.13534 D94 -0.00418 0.00000 -0.00000 0.00000 0.00000 -0.00418 D95 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D96 -3.14047 0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D97 3.13924 0.00000 -0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D99 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D100 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14140 D101 3.14037 -0.00000 -0.00000 0.00000 0.00000 3.14037 D102 -0.00122 -0.00000 -0.00000 0.00000 0.00000 -0.00122 D103 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.812037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174858 5.357608 7.774968 2 9 0 0.039613 7.368120 1.069589 3 9 0 2.828310 10.167426 4.825081 4 8 0 2.568637 5.935581 5.052019 5 1 0 1.619177 5.751961 5.047416 6 7 0 4.947058 6.167952 1.653105 7 7 0 4.799593 8.214680 2.636596 8 7 0 4.641188 7.222425 3.555812 9 7 0 1.772405 7.738693 8.786446 10 7 0 0.084543 9.096550 16.080127 11 6 0 4.982949 7.521898 1.522111 12 6 0 4.720420 6.019633 2.947644 13 6 0 4.278864 7.531945 4.918031 14 6 0 2.759086 7.335051 5.156842 15 6 0 1.972235 8.099939 4.047474 16 6 0 1.290816 7.382791 3.062269 17 6 0 0.697465 8.074366 2.014987 18 6 0 0.725165 9.468167 1.939161 19 6 0 1.427208 10.161274 2.904991 20 6 0 2.045512 9.486970 3.924087 21 6 0 2.369540 7.854633 6.483501 22 6 0 2.085675 7.135567 7.626546 23 6 0 1.805849 5.513281 9.415480 24 6 0 1.625905 6.854768 9.786223 25 6 0 1.295624 7.315512 11.137359 26 6 0 1.203343 6.420592 12.213677 27 6 0 0.891773 6.872700 13.484794 28 6 0 0.666041 8.240715 13.701974 29 6 0 0.757036 9.144989 12.631660 30 6 0 1.069225 8.681614 11.365661 31 6 0 0.346539 8.710756 15.008303 32 1 0 5.158817 8.018056 0.577448 33 1 0 4.610633 5.090847 3.488123 34 1 0 1.256601 6.300135 3.066248 35 1 0 0.164398 9.958015 1.144176 36 1 0 2.316750 8.932605 6.594998 37 1 0 1.725476 4.634651 10.041124 38 1 0 1.380337 5.360352 12.065935 39 1 0 0.823278 6.175950 14.312814 40 1 0 0.582319 10.201767 12.802087 41 1 0 1.142118 9.372500 10.533025 42 1 0 4.564313 8.564032 5.112257 43 1 0 4.818307 6.868930 5.598833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318711 0.000000 3 F 5.680069 5.451300 0.000000 4 O 2.811328 4.930302 4.245874 0.000000 5 H 2.811377 4.574942 4.583423 0.967064 0.000000 6 N 6.768970 5.085657 5.526873 4.154936 4.771707 7 N 6.438553 5.082282 3.533927 4.000715 4.689572 8 N 5.230833 5.232306 3.683830 2.861830 3.676914 9 N 2.618134 7.917688 4.765091 4.222695 4.236854 10 N 9.344773 15.109790 11.634049 11.738042 11.630224 11 C 7.188028 4.966387 4.748779 4.561310 5.184150 12 C 5.497383 5.220676 4.930419 3.010918 3.754783 13 C 4.161331 5.727879 3.009735 2.343333 3.202970 14 C 3.332594 4.909406 2.852579 1.416253 1.953852 15 C 4.632024 3.624692 2.368974 2.459523 2.576341 16 C 5.205039 2.352977 3.636700 2.772426 2.590026 17 C 6.537648 1.351048 4.100979 4.159237 3.929216 18 C 7.283883 2.374097 3.638780 5.056425 4.926529 19 C 6.881196 3.618817 2.376945 4.875353 4.906004 20 C 5.647800 4.081827 1.373894 3.762746 3.923509 21 C 2.817964 5.914025 2.882679 2.402403 2.654546 22 C 1.786371 6.872709 4.194267 2.881216 2.963764 23 C 1.688692 8.730058 6.616514 4.449716 4.378561 24 C 2.566707 8.874658 6.085426 4.913892 4.865442 25 C 3.988999 10.145951 7.094180 6.368370 6.295776 26 C 4.666467 11.244678 8.442193 7.306751 7.209389 27 C 6.045157 12.454274 9.465517 8.648801 8.542513 28 C 6.761526 12.677972 9.337389 9.151788 9.055592 29 C 6.319963 11.719788 8.141144 8.428117 8.353244 30 C 5.016425 10.430459 6.934061 7.046347 6.986096 31 C 8.179700 14.006592 10.582017 10.571987 10.468684 32 H 8.233243 5.183713 5.300325 5.573824 6.135540 33 H 4.937733 5.650620 5.543987 2.707230 3.437626 34 H 4.889130 2.570661 4.529868 2.407826 2.087338 35 H 8.317036 2.593972 4.548554 6.101768 5.919675 36 H 3.767369 6.177630 2.217900 3.380294 3.605290 37 H 2.420759 9.529031 7.683420 5.224415 5.118281 38 H 4.363905 11.258255 8.811047 7.137084 7.033493 39 H 6.726060 13.319851 10.486616 9.426897 9.309180 40 H 7.160585 12.082036 8.287235 9.066938 9.000599 41 H 4.979236 9.735999 6.004646 6.624862 6.589977 42 H 4.804236 6.184358 2.380557 3.300773 4.072563 43 H 3.742657 6.602966 3.929231 2.496229 3.433091 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964309 6.871032 5.987987 0.000000 10 N 15.503539 14.273679 13.458597 7.608576 0.000000 11 C 1.360742 1.325008 2.083848 7.945135 15.440523 12 C 1.322571 2.218389 1.350131 6.762956 14.262569 13 C 3.600931 2.437669 1.443164 4.614079 12.026334 14 C 4.292496 3.359920 2.473518 3.782921 11.383067 15 C 4.279620 3.161913 2.852205 4.756920 12.220530 16 C 4.102399 3.631081 3.390323 5.755415 13.185473 17 C 4.671660 4.151330 4.318900 6.864462 14.115548 18 C 5.366342 4.319561 4.795013 7.139545 14.160347 19 C 5.468381 3.903107 4.403415 6.370210 13.286105 20 C 4.959054 3.295651 3.464293 5.174321 12.319381 21 C 5.728981 4.564370 3.759180 2.381925 9.942776 22 C 6.693713 5.781819 4.807189 1.344347 8.905786 23 C 8.399420 7.887542 6.730233 2.312847 7.760170 24 C 8.811889 7.939699 6.931459 1.342513 6.856721 25 C 10.227460 9.238467 8.287420 2.435815 5.391639 26 C 11.207360 10.386156 9.349885 3.715795 4.833415 27 C 12.527205 11.608418 10.619092 4.857976 3.511821 28 C 12.953713 11.812261 10.944556 5.063445 2.593493 29 C 12.122199 10.821693 10.057530 4.218330 3.513762 30 C 10.755921 9.504222 8.711022 2.834768 4.834042 31 C 14.352420 13.158074 12.321473 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884452 16.347614 33 H 2.154212 3.243322 2.132872 6.568018 13.967452 34 H 3.953975 4.050047 3.541994 5.920825 13.362436 35 H 6.123514 5.172192 5.774174 8.118828 14.960987 36 H 6.243728 4.727459 4.190988 2.554248 9.745630 37 H 9.115288 8.780310 7.566851 3.348358 7.685751 38 H 11.036338 10.428372 9.301756 4.070046 5.634891 39 H 13.314423 12.502063 11.462315 5.820975 3.492712 40 H 12.634176 11.183519 10.528271 4.858848 3.494973 41 H 10.178393 8.779023 8.096160 2.473281 5.653756 42 H 4.225332 2.511235 2.056293 4.687814 11.859430 43 H 4.009578 3.253650 2.080929 4.493872 11.714450 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265179 3.233839 1.550976 0.000000 15 C 3.971900 3.617985 2.530024 1.560412 0.000000 16 C 4.002910 3.692360 3.520586 2.558385 1.396160 17 C 4.348968 4.612585 4.642015 3.829899 2.399312 18 C 4.700066 5.373219 5.025077 4.363541 2.805747 19 C 4.639177 5.291526 4.370084 3.851269 2.418972 20 C 4.273118 4.486758 3.130161 2.580626 1.394435 21 C 5.617474 4.625597 2.490049 1.477069 2.480373 22 C 6.768129 5.484461 3.507599 2.567627 3.708454 23 C 8.742642 7.112244 5.515239 4.729006 5.961038 24 C 8.944851 7.552459 5.585343 4.790191 5.882485 25 C 10.300095 8.971062 6.901204 6.157003 7.165166 26 C 11.393327 9.919172 7.995023 7.283920 8.372471 27 C 12.659580 11.243566 9.235606 8.547245 9.577918 28 C 12.942235 11.705844 9.524311 8.844226 9.743476 29 C 11.996451 10.920459 8.631643 7.947136 8.732530 30 C 10.656343 9.554076 7.293521 6.574062 7.396596 31 C 14.310383 13.108488 10.893410 10.235439 11.097556 32 H 1.081430 3.131088 4.455478 5.214984 4.711910 33 H 3.148624 1.080192 2.848451 3.353998 4.040873 34 H 4.214586 3.477181 3.752403 2.774724 2.171228 35 H 5.412572 6.286548 6.087415 5.451040 3.892282 36 H 5.901940 5.250355 2.936658 2.194569 2.702202 37 H 9.566656 7.823383 6.415621 5.675977 6.927695 38 H 11.350036 9.733141 8.013103 7.316826 8.494198 39 H 13.517268 12.015792 10.101572 9.429883 10.507095 40 H 12.401012 11.477115 9.107729 8.450215 9.110038 41 H 9.968615 9.032384 6.689916 5.972363 6.661146 42 H 3.761709 3.344232 1.088305 2.184314 2.840425 43 H 4.131965 2.785622 1.092739 2.157085 3.467307 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396137 0.000000 19 C 2.786271 2.383237 1.380613 0.000000 20 C 2.395801 2.730814 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094947 4.360541 3.052887 22 C 4.639562 5.856455 6.295900 5.646375 4.386218 23 C 6.642561 7.909170 8.526684 8.008350 6.782554 24 C 6.752973 7.920955 8.319709 7.637003 6.439658 25 C 8.075372 9.173404 9.463942 8.711347 7.570262 26 C 9.202269 10.344282 10.727630 10.034662 8.878583 27 C 10.442627 11.534220 11.834942 11.092053 9.978609 28 C 10.692506 11.688213 11.826829 10.992850 9.953048 29 C 9.744922 10.670685 10.697429 9.802553 8.809026 30 C 8.407280 9.377743 9.465514 8.596539 7.548428 31 C 12.056653 13.013624 13.096545 12.237729 11.240501 32 H 4.641048 4.687574 4.859461 4.892418 4.801080 33 H 4.056543 5.136575 6.054509 6.015270 5.108406 34 H 1.083204 2.136745 3.404288 3.868269 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389451 36 H 3.991821 4.933068 4.949423 3.989619 2.741287 37 H 7.513030 8.792458 9.487112 9.030887 7.814446 38 H 9.228449 10.433300 10.947829 10.342821 9.152111 39 H 11.324744 12.444130 12.804516 12.099007 10.971890 40 H 10.164283 10.995482 10.888606 9.933175 9.026115 41 H 7.732609 8.627853 8.604505 7.674004 6.671378 42 H 4.039005 4.978491 5.062120 4.155073 2.933926 43 H 4.375088 5.592706 6.074787 5.440208 4.165009 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431132 0.000000 24 C 3.529971 2.225858 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020914 4.725619 3.002688 2.501920 1.402803 27 C 7.222610 5.984444 4.386670 3.770769 2.422731 28 C 7.426797 6.336208 5.206927 4.263249 2.798146 29 C 6.485757 5.554658 4.963177 3.754538 2.422808 30 C 5.119590 4.171860 3.792645 2.478282 1.403429 31 C 8.803279 7.745719 6.605536 5.687846 4.222757 32 H 6.533624 7.740334 9.778911 9.931578 11.266302 33 H 4.651161 5.261448 6.571060 7.189303 8.628397 34 H 3.915701 4.709737 6.421336 6.752930 8.134823 35 H 6.147785 7.326570 9.532287 9.297909 10.398375 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841465 3.494927 1.081611 2.236919 2.928057 38 H 6.193830 4.832915 2.688747 2.736909 2.166121 39 H 8.155185 6.871732 5.038696 4.647046 3.406645 40 H 6.973358 6.200636 5.911686 4.624599 3.407432 41 H 4.495456 3.787055 4.072225 2.670344 2.149415 42 H 2.683391 3.808649 5.952641 5.779427 6.967423 43 H 2.784009 3.413209 5.047720 5.265536 6.579058 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393527 13.642547 13.873997 12.882146 11.556410 33 H 9.461139 10.813804 11.393166 10.718701 9.353651 34 H 9.148377 10.440643 10.827431 9.991990 8.636365 35 H 11.667331 12.741236 12.684599 11.531458 10.340535 36 H 6.254554 7.330966 7.328892 6.238518 4.937463 37 H 2.860454 4.190798 5.246706 5.290737 4.308477 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145768 1.084399 42 H 8.143747 9.297716 9.438447 8.448330 7.164811 43 H 7.551499 8.809430 9.207822 8.434158 7.113209 31 32 33 34 35 31 C 0.000000 32 H 15.227851 0.000000 33 H 12.806279 4.164263 0.000000 34 H 12.216873 4.936869 3.590249 0.000000 35 H 13.921309 5.387843 6.996600 4.274033 0.000000 36 H 8.643764 6.717489 5.447355 4.528343 5.949415 37 H 6.571831 10.620566 7.174543 7.186277 10.484791 38 H 4.577278 12.382473 9.169859 9.049468 11.912256 39 H 2.671372 14.520694 11.519351 11.255596 13.716821 40 H 2.673219 13.234603 11.362163 10.510183 11.667946 41 H 4.593361 10.820439 8.943925 8.074979 9.457761 42 H 10.758386 4.606085 3.834446 4.500260 6.086716 43 H 10.579563 5.162436 2.767636 4.407183 7.144598 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600683 2.178445 0.000000 39 H 8.330324 4.630000 2.454380 0.000000 40 H 6.568636 6.318426 4.961658 4.306689 0.000000 41 H 4.132956 4.798905 4.301615 4.960484 2.479859 42 H 2.717702 6.913231 8.291858 10.215113 8.813168 43 H 3.392475 5.855900 7.477891 9.611137 8.996569 41 42 43 41 H 0.000000 42 H 6.461405 0.000000 43 H 6.642927 1.781751 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): 0.3449994 0.0570266 0.0542946 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 2809.4443455882 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.000024 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1765 1269. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2874 2729. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001387 0.000000161 0.000000429 2 9 0.000002044 0.000000243 -0.000000700 3 9 0.000002243 -0.000000751 -0.000000158 4 8 -0.000000246 -0.000000608 0.000000359 5 1 -0.000000479 -0.000000014 0.000000057 6 7 0.000000865 -0.000002624 0.000001277 7 7 0.000001143 -0.000002294 0.000000770 8 7 0.000001617 -0.000002074 0.000000992 9 7 -0.000000533 0.000000540 -0.000000072 10 7 -0.000002463 0.000002860 -0.000001045 11 6 0.000002529 -0.000002667 0.000001179 12 6 0.000000293 -0.000002250 0.000001168 13 6 0.000000691 -0.000001602 0.000000819 14 6 0.000000536 -0.000000659 0.000000253 15 6 0.000001321 -0.000000399 -0.000000043 16 6 0.000001184 -0.000000213 -0.000000314 17 6 0.000002103 0.000000028 -0.000000632 18 6 0.000002931 -0.000000059 -0.000000821 19 6 0.000002909 -0.000000280 -0.000000763 20 6 0.000002449 -0.000000351 -0.000000501 21 6 0.000000268 -0.000000308 0.000000069 22 6 -0.000000675 0.000000122 0.000000063 23 6 -0.000002429 0.000000670 0.000000190 24 6 -0.000001308 0.000000860 -0.000000075 25 6 -0.000001704 0.000001243 -0.000000279 26 6 -0.000002611 0.000001541 -0.000000134 27 6 -0.000002819 0.000001914 -0.000000395 28 6 -0.000002095 0.000002109 -0.000000692 29 6 -0.000001172 0.000001835 -0.000000797 30 6 -0.000001029 0.000001429 -0.000000591 31 6 -0.000002305 0.000002534 -0.000000822 32 1 0.000002576 -0.000002894 0.000001001 33 1 -0.000000237 -0.000002040 0.000001330 34 1 0.000000641 -0.000000173 -0.000000100 35 1 0.000003505 0.000000165 -0.000001149 36 1 0.000000927 -0.000000117 -0.000000180 37 1 -0.000002917 0.000000839 0.000000347 38 1 -0.000003198 0.000001380 0.000000113 39 1 -0.000003547 0.000002098 -0.000000217 40 1 -0.000000617 0.000002005 -0.000001040 41 1 -0.000000270 0.000001258 -0.000000696 42 1 0.000001218 -0.000001712 0.000000517 43 1 0.000000048 -0.000001745 0.000001282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000058 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 32 DE= 2.36D-11 DEPred=-6.81D-12 R=-3.47D+00 Trust test=-3.47D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00249 0.00572 0.00705 0.00954 0.01144 Eigenvalues --- 0.01240 0.01519 0.01583 0.01674 0.01799 Eigenvalues --- 0.01805 0.01828 0.01976 0.02040 0.02046 Eigenvalues --- 0.02060 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02246 Eigenvalues --- 0.02275 0.02285 0.02389 0.02432 0.02454 Eigenvalues --- 0.02465 0.02853 0.03617 0.04615 0.05316 Eigenvalues --- 0.05441 0.05613 0.06592 0.07080 0.07496 Eigenvalues --- 0.08485 0.08568 0.09193 0.12640 0.13332 Eigenvalues --- 0.15170 0.15301 0.15859 0.15981 0.15999 Eigenvalues --- 0.16002 0.16005 0.16032 0.16047 0.16152 Eigenvalues --- 0.16395 0.17482 0.20348 0.21503 0.22123 Eigenvalues --- 0.22923 0.23130 0.23403 0.23637 0.23943 Eigenvalues --- 0.24043 0.24182 0.24626 0.24943 0.24970 Eigenvalues --- 0.25050 0.25115 0.25898 0.26089 0.26277 Eigenvalues --- 0.26763 0.30756 0.32169 0.33861 0.34087 Eigenvalues --- 0.34266 0.34657 0.34857 0.35031 0.35110 Eigenvalues --- 0.35146 0.35184 0.35280 0.35486 0.35668 Eigenvalues --- 0.35846 0.36320 0.36891 0.37753 0.39634 Eigenvalues --- 0.40407 0.41369 0.41594 0.41746 0.42316 Eigenvalues --- 0.43267 0.43741 0.44401 0.45080 0.45403 Eigenvalues --- 0.45829 0.46492 0.46675 0.46834 0.48868 Eigenvalues --- 0.48998 0.50928 0.51171 0.51607 0.52203 Eigenvalues --- 0.53093 0.54017 0.54614 0.55065 0.56118 Eigenvalues --- 0.59022 0.65723 1.22438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.21506847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49274190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002342 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 3.37575 -0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19117 -0.00000 0.00000 0.00000 0.00000 3.19117 R3 2.55311 -0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 0.00000 0.00000 0.00000 0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 0.00000 0.00000 -0.00000 -0.00000 2.67633 R7 2.57143 0.00000 0.00000 0.00000 0.00000 2.57143 R8 2.49930 -0.00000 0.00000 -0.00000 -0.00000 2.49930 R9 2.57351 -0.00000 0.00000 -0.00000 -0.00000 2.57351 R10 2.50390 0.00000 0.00000 0.00000 0.00000 2.50390 R11 2.55138 0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72718 0.00000 0.00000 -0.00000 -0.00000 2.72718 R13 2.54045 0.00000 0.00000 0.00000 0.00000 2.54045 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R17 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93092 -0.00000 0.00000 -0.00000 -0.00000 2.93092 R19 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 -0.00000 0.00000 -0.00000 -0.00000 2.94875 R22 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R23 2.63836 0.00000 0.00000 0.00000 0.00000 2.63836 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62335 -0.00000 0.00000 -0.00000 -0.00000 2.62335 R26 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R27 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 -0.00000 0.00000 -0.00000 -0.00000 2.60898 R29 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R30 2.58799 0.00000 0.00000 -0.00000 -0.00000 2.58799 R31 2.60767 0.00000 0.00000 -0.00000 -0.00000 2.60767 R32 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.76891 -0.00000 0.00000 -0.00000 -0.00000 2.76891 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R38 2.61658 -0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65341 -0.00000 0.00000 0.00000 0.00000 2.65341 R43 2.69212 0.00000 0.00000 0.00000 0.00000 2.69212 R44 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R45 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54885 -0.00000 0.00000 -0.00000 -0.00000 1.54885 A2 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A3 1.78271 -0.00000 0.00000 -0.00000 -0.00000 1.78271 A4 1.77509 -0.00000 0.00000 -0.00000 -0.00000 1.77509 A5 1.91583 0.00000 0.00000 -0.00000 -0.00000 1.91583 A6 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 -0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 -0.00000 0.00000 -0.00000 -0.00000 1.95257 A9 2.02152 0.00000 0.00000 0.00000 0.00000 2.02152 A10 2.14705 -0.00000 0.00000 0.00000 0.00000 2.14705 A11 2.11456 -0.00000 0.00000 -0.00000 -0.00000 2.11456 A12 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A13 2.21879 0.00000 0.00000 0.00000 0.00000 2.21879 A14 2.13489 -0.00000 0.00000 -0.00000 -0.00000 2.13489 A15 1.94349 -0.00000 0.00000 -0.00000 -0.00000 1.94349 A16 1.88179 0.00000 0.00000 -0.00000 -0.00000 1.88178 A17 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A18 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92828 A19 1.88680 0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A21 1.81916 0.00000 0.00000 0.00000 0.00000 1.81916 A22 1.94330 0.00000 0.00000 0.00000 0.00000 1.94330 A23 1.95909 -0.00000 0.00000 0.00000 0.00000 1.95909 A24 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A25 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A26 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A27 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A28 2.12233 -0.00000 0.00000 -0.00000 -0.00000 2.12233 A29 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 A30 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A31 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A32 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 A33 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A34 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A35 2.12920 0.00000 0.00000 0.00000 0.00000 2.12920 A36 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 A37 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A38 2.14910 -0.00000 0.00000 0.00000 0.00000 2.14910 A39 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A40 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 A41 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A42 2.13161 -0.00000 0.00000 0.00000 0.00000 2.13161 A43 2.23311 -0.00000 0.00000 -0.00000 -0.00000 2.23311 A44 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 A45 2.00709 0.00000 0.00000 0.00000 0.00000 2.00709 A46 1.96760 0.00000 0.00000 0.00000 0.00000 1.96760 A47 2.18608 -0.00000 0.00000 -0.00000 -0.00000 2.18608 A48 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 A49 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A50 2.09819 -0.00000 0.00000 0.00000 0.00000 2.09819 A51 2.23214 -0.00000 0.00000 -0.00000 -0.00000 2.23214 A52 2.00276 0.00000 0.00000 0.00000 0.00000 2.00276 A53 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09934 A54 2.18108 -0.00000 0.00000 -0.00000 -0.00000 2.18108 A55 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A56 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A57 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A58 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A59 2.10386 0.00000 0.00000 -0.00000 -0.00000 2.10386 A60 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A61 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A62 2.10067 -0.00000 0.00000 0.00000 0.00000 2.10067 A63 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A64 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A65 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A67 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A69 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A70 2.10734 0.00000 0.00000 -0.00000 -0.00000 2.10734 A71 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 A74 3.14177 -0.00000 0.00000 0.00000 0.00000 3.14177 D1 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D2 3.06942 0.00000 0.00000 0.00000 0.00000 3.06943 D3 0.00539 -0.00000 0.00000 -0.00001 -0.00001 0.00539 D4 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D5 -2.98256 0.00000 0.00000 0.00000 0.00000 -2.98256 D6 -0.93804 0.00000 0.00000 0.00000 0.00000 -0.93803 D7 1.21066 0.00000 0.00000 0.00000 0.00000 1.21066 D8 0.00315 -0.00000 0.00000 -0.00001 -0.00001 0.00315 D9 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D10 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D11 3.13384 0.00000 0.00000 0.00000 0.00000 3.13385 D12 -0.01323 -0.00000 0.00000 -0.00001 -0.00001 -0.01324 D13 -3.03353 -0.00000 0.00000 -0.00001 -0.00001 -3.03354 D14 0.00624 0.00000 0.00000 0.00001 0.00001 0.00626 D15 -3.12509 0.00000 0.00000 0.00000 0.00000 -3.12509 D16 0.01654 0.00000 0.00000 0.00001 0.00001 0.01655 D17 -3.12872 0.00000 0.00000 0.00001 0.00001 -3.12871 D18 3.02358 0.00000 0.00000 0.00000 0.00000 3.02358 D19 -0.12168 -0.00000 0.00000 0.00000 0.00000 -0.12168 D20 1.72707 -0.00000 0.00000 -0.00001 -0.00001 1.72706 D21 -0.39094 -0.00000 0.00000 -0.00000 -0.00000 -0.39095 D22 -2.47030 -0.00000 0.00000 -0.00000 -0.00000 -2.47030 D23 -1.26722 0.00000 0.00000 -0.00000 -0.00000 -1.26722 D24 2.89795 0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81860 0.00000 0.00000 0.00000 0.00000 0.81860 D26 0.02004 -0.00000 0.00000 -0.00000 -0.00000 0.02004 D27 -3.06622 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0.00000 0.00000 0.00000 0.20831 D46 -2.95903 0.00000 0.00000 0.00000 0.00000 -2.95903 D47 -1.81544 -0.00000 0.00000 0.00000 0.00000 -1.81544 D48 1.30040 -0.00000 0.00000 0.00000 0.00000 1.30040 D49 2.37538 0.00000 0.00000 0.00000 0.00000 2.37539 D50 -0.79196 0.00000 0.00000 0.00000 0.00000 -0.79196 D51 -3.04085 -0.00000 0.00000 0.00000 0.00000 -3.04085 D52 0.04488 -0.00000 0.00000 -0.00000 -0.00000 0.04488 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D55 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01090 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03185 -0.00000 0.00000 -0.00000 -0.00000 -3.03185 D58 0.04799 0.00000 0.00000 0.00000 0.00000 0.04799 D59 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D60 -0.03599 -0.00000 0.00000 -0.00000 -0.00000 -0.03599 D61 0.05605 -0.00000 0.00000 0.00000 0.00000 0.05605 D62 -3.12320 -0.00000 0.00000 -0.00000 -0.00000 -3.12320 D63 -3.11991 0.00000 0.00000 0.00000 0.00000 -3.11991 D64 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D65 0.05977 0.00000 0.00000 0.00000 0.00000 0.05977 D66 -3.04431 0.00000 0.00000 0.00000 0.00000 -3.04431 D67 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D68 3.07297 0.00000 0.00000 0.00000 0.00000 3.07297 D69 3.05417 0.00000 0.00000 0.00000 0.00000 3.05418 D70 -0.02421 -0.00000 0.00000 -0.00000 -0.00000 -0.02422 D71 0.03387 0.00000 0.00000 0.00000 0.00000 0.03387 D72 3.11296 0.00000 0.00000 -0.00000 -0.00000 3.11296 D73 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D74 -0.00332 0.00000 0.00000 -0.00000 -0.00000 -0.00332 D75 0.00483 0.00000 0.00000 0.00001 0.00001 0.00483 D76 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D77 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D78 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D79 -3.08460 0.00000 0.00000 0.00003 0.00003 -3.08458 D80 0.05397 0.00000 0.00000 0.00003 0.00003 0.05400 D81 0.06359 0.00000 0.00000 0.00003 0.00003 0.06362 D82 -3.08102 0.00000 0.00000 0.00003 0.00003 -3.08099 D83 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D84 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D87 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D88 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D89 -0.00174 0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14024 0.00000 0.00000 -0.00000 -0.00000 3.14024 D91 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D93 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D94 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D95 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D96 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D100 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.455278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174862 5.357614 7.774963 2 9 0 0.039605 7.368142 1.069592 3 9 0 2.828316 10.167437 4.825083 4 8 0 2.568636 5.935592 5.052013 5 1 0 1.619175 5.751972 5.047408 6 7 0 4.947065 6.167908 1.653125 7 7 0 4.799584 8.214653 2.636580 8 7 0 4.641189 7.222414 3.555813 9 7 0 1.772409 7.738698 8.786446 10 7 0 0.084538 9.096536 16.080128 11 6 0 4.982954 7.521852 1.522109 12 6 0 4.720424 6.019611 2.947667 13 6 0 4.278863 7.531956 4.918027 14 6 0 2.759085 7.335061 5.156840 15 6 0 1.972236 8.099953 4.047474 16 6 0 1.290812 7.382808 3.062269 17 6 0 0.697461 8.074385 2.014989 18 6 0 0.725166 9.468186 1.939164 19 6 0 1.427214 10.161291 2.904993 20 6 0 2.045517 9.486983 3.924086 21 6 0 2.369541 7.854641 6.483500 22 6 0 2.085677 7.135574 7.626544 23 6 0 1.805848 5.513284 9.415474 24 6 0 1.625907 6.854770 9.786220 25 6 0 1.295626 7.315511 11.137357 26 6 0 1.203374 6.420593 12.213679 27 6 0 0.891802 6.872697 13.484796 28 6 0 0.666039 8.240708 13.701973 29 6 0 0.757005 9.144980 12.631656 30 6 0 1.069196 8.681608 11.365656 31 6 0 0.346535 8.710744 15.008303 32 1 0 5.158821 8.017994 0.577437 33 1 0 4.610640 5.090834 3.488161 34 1 0 1.256593 6.300151 3.066248 35 1 0 0.164399 9.958037 1.144180 36 1 0 2.316750 8.932614 6.594998 37 1 0 1.725469 4.634653 10.041116 38 1 0 1.380394 5.360356 12.065939 39 1 0 0.823330 6.175947 14.312820 40 1 0 0.582263 10.201755 12.802081 41 1 0 1.142066 9.372494 10.533017 42 1 0 4.564308 8.564047 5.112234 43 1 0 4.818308 6.868956 5.598842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318713 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811329 4.930302 4.245874 0.000000 5 H 2.811381 4.574939 4.583424 0.967064 0.000000 6 N 6.768942 5.085689 5.526902 4.154917 4.771688 7 N 6.438542 5.082267 3.533951 4.000696 4.689551 8 N 5.230819 5.232314 3.683845 2.861818 3.676903 9 N 2.618134 7.917686 4.765093 4.222695 4.236858 10 N 9.344772 15.109784 11.634053 11.738042 11.630225 11 C 7.188011 4.966397 4.748813 4.561292 5.184131 12 C 5.497356 5.220706 4.930439 3.010902 3.754769 13 C 4.161330 5.727879 3.009732 2.343333 3.202971 14 C 3.332594 4.909406 2.852579 1.416253 1.953852 15 C 4.632025 3.624692 2.368975 2.459523 2.576341 16 C 5.205040 2.352976 3.636700 2.772427 2.590023 17 C 6.537650 1.351048 4.100980 4.159237 3.929214 18 C 7.283885 2.374096 3.638780 5.056425 4.926528 19 C 6.881199 3.618817 2.376945 4.875353 4.906004 20 C 5.647803 4.081827 1.373894 3.762746 3.923509 21 C 2.817964 5.914024 2.882681 2.402403 2.654547 22 C 1.786371 6.872708 4.194269 2.881217 2.963767 23 C 1.688692 8.730055 6.616515 4.449717 4.378564 24 C 2.566707 8.874656 6.085428 4.913892 4.865445 25 C 3.988999 10.145948 7.094183 6.368370 6.295778 26 C 4.666466 11.244682 8.442193 7.306751 7.209396 27 C 6.045156 12.454277 9.465518 8.648801 8.542518 28 C 6.761525 12.677967 9.337393 9.151789 9.055593 29 C 6.319962 11.719776 8.141150 8.428117 8.353242 30 C 5.016424 10.430446 6.934067 7.046348 6.986094 31 C 8.179699 14.006587 10.582021 10.571987 10.468686 32 H 8.233226 5.183714 5.300364 5.573804 6.135518 33 H 4.937697 5.650662 5.544000 2.707218 3.437618 34 H 4.889130 2.570661 4.529869 2.407826 2.087333 35 H 8.317039 2.593972 4.548554 6.101768 5.919673 36 H 3.767370 6.177627 2.217901 3.380294 3.605291 37 H 2.420759 9.529027 7.683422 5.224415 5.118283 38 H 4.363904 11.258267 8.811044 7.137084 7.033503 39 H 6.726059 13.319859 10.486615 9.426897 9.309188 40 H 7.160585 12.082017 8.287245 9.066938 9.000595 41 H 4.979236 9.735978 6.004655 6.624862 6.589971 42 H 4.804247 6.184342 2.380542 3.300774 4.072563 43 H 3.742654 6.602977 3.929218 2.496240 3.433101 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964301 6.871039 5.987985 0.000000 10 N 15.503530 14.273695 13.458598 7.608577 0.000000 11 C 1.360742 1.325008 2.083848 7.945138 15.440533 12 C 1.322571 2.218389 1.350131 6.762943 14.262555 13 C 3.600931 2.437668 1.443164 4.614079 12.026337 14 C 4.292495 3.359915 2.473517 3.782921 11.383068 15 C 4.279639 3.161910 2.852212 4.756921 12.220531 16 C 4.102420 3.631069 3.390330 5.755414 13.185470 17 C 4.671694 4.151320 4.318910 6.864461 14.115545 18 C 5.366385 4.319562 4.795027 7.139546 14.160346 19 C 5.468421 3.903117 4.403430 6.370212 13.286108 20 C 4.959083 3.295660 3.464305 5.174324 12.319385 21 C 5.728980 4.564374 3.759181 2.381926 9.942777 22 C 6.693702 5.781820 4.807185 1.344347 8.905786 23 C 8.399395 7.887538 6.730223 2.312847 7.760169 24 C 8.811873 7.939701 6.931454 1.342512 6.856720 25 C 10.227446 9.238474 8.287416 2.435815 5.391639 26 C 11.207335 10.386154 9.349873 3.715794 4.833415 27 C 12.527183 11.608419 10.619082 4.857975 3.511821 28 C 12.953703 11.812273 10.944555 5.063445 2.593493 29 C 12.122198 10.821714 10.057537 4.218331 3.513762 30 C 10.755920 9.504242 8.711029 2.834769 4.834042 31 C 14.352410 13.158089 12.321473 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884459 16.347631 33 H 2.154212 3.243322 2.132872 6.567995 13.967422 34 H 3.953984 4.050027 3.541995 5.920823 13.362431 35 H 6.123561 5.172193 5.774189 8.118829 14.960986 36 H 6.243737 4.727473 4.190995 2.554249 9.745632 37 H 9.115259 8.780304 7.566841 3.348357 7.685748 38 H 11.036302 10.428359 9.301735 4.070044 5.634891 39 H 13.314395 12.502059 11.462300 5.820975 3.492711 40 H 12.634185 11.183549 10.528286 4.858850 3.494973 41 H 10.178402 8.779052 8.096177 2.473284 5.653756 42 H 4.225331 2.511234 2.056292 4.687828 11.859451 43 H 4.009580 3.253652 2.080930 4.493859 11.714438 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265179 3.233838 1.550975 0.000000 15 C 3.971913 3.618002 2.530023 1.560412 0.000000 16 C 4.002917 3.692381 3.520587 2.558385 1.396160 17 C 4.348985 4.612615 4.642015 3.829899 2.399312 18 C 4.700097 5.373252 5.025075 4.363541 2.805747 19 C 4.639213 5.291556 4.370081 3.851269 2.418972 20 C 4.273145 4.486780 3.130157 2.580626 1.394435 21 C 5.617480 4.625592 2.490049 1.477070 2.480374 22 C 6.768128 5.484447 3.507599 2.567627 3.708455 23 C 8.742629 7.112219 5.515240 4.729006 5.961038 24 C 8.944848 7.552439 5.585343 4.790191 5.882485 25 C 10.300096 8.971044 6.901205 6.157003 7.165166 26 C 11.393317 9.919144 7.995017 7.283918 8.372473 27 C 12.659574 11.243541 9.235602 8.547244 9.577920 28 C 12.942241 11.705828 9.524313 8.844226 9.743476 29 C 11.996467 10.920452 8.631651 7.947138 8.732528 30 C 10.656358 9.554070 7.293531 6.574064 7.396594 31 C 14.310391 13.108473 10.893412 10.235440 11.097557 32 H 1.081430 3.131088 4.455477 5.214984 4.711920 33 H 3.148624 1.080192 2.848450 3.353998 4.040892 34 H 4.214580 3.477196 3.752406 2.774725 2.171229 35 H 5.412606 6.286583 6.087414 5.451040 3.892282 36 H 5.901957 5.250358 2.936658 2.194569 2.702202 37 H 9.566641 7.823356 6.415624 5.675977 6.927694 38 H 11.350016 9.733104 8.013090 7.316823 8.494201 39 H 13.517256 12.015760 10.101564 9.429881 10.507098 40 H 12.401038 11.477116 9.107743 8.450219 9.110035 41 H 9.968639 9.032387 6.689932 5.972367 6.661143 42 H 3.761707 3.344231 1.088305 2.184313 2.840411 43 H 4.131966 2.785624 1.092739 2.157086 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786272 2.383237 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618162 4.776162 5.094947 4.360542 3.052889 22 C 4.639562 5.856454 6.295900 5.646377 4.386221 23 C 6.642559 7.909168 8.526684 8.008351 6.782556 24 C 6.752972 7.920954 8.319710 7.637005 6.439661 25 C 8.075370 9.173402 9.463942 8.711349 7.570265 26 C 9.202271 10.344286 10.727636 10.034667 8.878587 27 C 10.442628 11.534223 11.834947 11.092058 9.978614 28 C 10.692503 11.688210 11.826829 10.992852 9.953052 29 C 9.744914 10.670677 10.697423 9.802552 8.809030 30 C 8.407273 9.377734 9.465507 8.596538 7.548430 31 C 12.056650 13.013621 13.096545 12.237731 11.240506 32 H 4.641050 4.687586 4.859491 4.892456 4.801109 33 H 4.056574 5.136612 6.054545 6.015299 5.108426 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991819 4.933066 4.949421 3.989619 2.741288 37 H 7.513028 8.792456 9.487111 9.030888 7.814448 38 H 9.228456 10.433310 10.947838 10.342828 9.152115 39 H 11.324749 12.444137 12.804524 12.099014 10.971895 40 H 10.164272 10.995468 10.888595 9.933173 9.026118 41 H 7.732597 8.627837 8.604492 7.673999 6.671379 42 H 4.038992 4.978474 5.062100 4.155052 2.933907 43 H 4.375097 5.592714 6.074789 5.440203 4.165002 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431132 0.000000 24 C 3.529971 2.225858 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386669 3.770769 2.422731 28 C 7.426798 6.336208 5.206926 4.263249 2.798146 29 C 6.485759 5.554659 4.963176 3.754538 2.422808 30 C 5.119592 4.171861 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533632 7.740335 9.778901 9.931579 11.266307 33 H 4.651151 5.261426 6.571024 7.189273 8.628367 34 H 3.915699 4.709735 6.421333 6.752927 8.134819 35 H 6.147785 7.326571 9.532286 9.297909 10.398375 36 H 1.085009 2.084906 4.461830 3.870219 4.928564 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193827 4.832913 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973361 6.200637 5.911685 4.624599 3.407432 41 H 4.495460 3.787057 4.072224 2.670344 2.149415 42 H 2.683399 3.808661 5.952658 5.779444 6.967441 43 H 2.784000 3.413199 5.047717 5.265525 6.579047 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393521 13.642546 13.874009 12.882169 11.556431 33 H 9.461098 10.813764 11.393135 10.718680 9.353631 34 H 9.148378 10.440643 10.827426 9.991980 8.636355 35 H 11.667338 12.741241 12.684598 11.531450 10.340527 36 H 6.254553 7.330966 7.328893 6.238521 4.937467 37 H 2.860453 4.190797 5.246704 5.290734 4.308474 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412410 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145768 1.084399 42 H 8.143758 9.297728 9.438467 8.448357 7.164839 43 H 7.551479 8.809412 9.207810 8.434153 7.113206 31 32 33 34 35 31 C 0.000000 32 H 15.227866 0.000000 33 H 12.806249 4.164263 0.000000 34 H 12.216868 4.936856 3.590278 0.000000 35 H 13.921308 5.387877 6.996640 4.274033 0.000000 36 H 8.643766 6.717509 5.447351 4.528340 5.949413 37 H 6.571829 10.620552 7.174505 7.186273 10.484790 38 H 4.577278 12.382456 9.169809 9.049474 11.912267 39 H 2.671372 14.520687 11.519306 11.255599 13.716831 40 H 2.673219 13.234637 11.362149 10.510170 11.667932 41 H 4.593361 10.820470 8.943915 8.074964 9.457746 42 H 10.758407 4.606084 3.834446 4.500252 6.086695 43 H 10.579551 5.162436 2.767638 4.407197 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540561 0.000000 38 H 6.600680 2.178447 0.000000 39 H 8.330323 4.629999 2.454380 0.000000 40 H 6.568641 6.318423 4.961659 4.306689 0.000000 41 H 4.132962 4.798902 4.301615 4.960484 2.479859 42 H 2.717709 6.913250 8.291860 10.215121 8.813200 43 H 3.392462 5.855900 7.477865 9.611114 8.996570 41 42 43 41 H 0.000000 42 H 6.461440 0.000000 43 H 6.642932 1.781752 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): 0.3449983 0.0570266 0.0542945 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 2809.4439185084 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000032 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1186 822. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1945 1805. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001961 0.000000229 0.000000539 2 9 0.000001973 0.000000157 -0.000000807 3 9 0.000002361 -0.000000708 -0.000000268 4 8 -0.000000280 -0.000000542 0.000000576 5 1 -0.000000383 0.000000021 0.000000179 6 7 0.000001560 -0.000002527 0.000001056 7 7 0.000003022 -0.000002590 0.000001137 8 7 0.000000462 -0.000002050 0.000000861 9 7 -0.000000652 0.000000577 -0.000000068 10 7 -0.000002462 0.000002852 -0.000001059 11 6 0.000000929 -0.000002505 0.000000818 12 6 0.000000702 -0.000002038 0.000001591 13 6 0.000000593 -0.000001670 0.000000646 14 6 0.000000402 -0.000000616 0.000000113 15 6 0.000001407 -0.000000554 -0.000000081 16 6 0.000001375 -0.000000107 -0.000000244 17 6 0.000002030 -0.000000013 -0.000000557 18 6 0.000002879 -0.000000294 -0.000000990 19 6 0.000003039 0.000000279 -0.000000785 20 6 0.000002037 -0.000000687 -0.000000166 21 6 0.000000364 -0.000000244 0.000000020 22 6 -0.000000385 0.000000020 0.000000098 23 6 -0.000001852 0.000000692 0.000000078 24 6 -0.000001654 0.000000759 -0.000000065 25 6 -0.000001721 0.000001303 -0.000000365 26 6 -0.000002621 0.000001510 -0.000000150 27 6 -0.000002837 0.000001953 -0.000000314 28 6 -0.000002091 0.000002023 -0.000000697 29 6 -0.000001178 0.000001867 -0.000000781 30 6 -0.000000960 0.000001388 -0.000000637 31 6 -0.000002307 0.000002551 -0.000000795 32 1 0.000002572 -0.000002923 0.000001017 33 1 -0.000000220 -0.000002145 0.000001355 34 1 0.000000633 -0.000000115 -0.000000144 35 1 0.000003510 0.000000191 -0.000001177 36 1 0.000000898 -0.000000116 -0.000000164 37 1 -0.000002856 0.000000897 0.000000310 38 1 -0.000003223 0.000001404 0.000000114 39 1 -0.000003549 0.000002121 -0.000000250 40 1 -0.000000606 0.000001990 -0.000001043 41 1 -0.000000269 0.000001255 -0.000000675 42 1 0.000001239 -0.000001795 0.000000770 43 1 0.000000079 -0.000001799 0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000092 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 33 DE= 3.64D-12 DEPred=-2.46D-11 R=-1.48D-01 Trust test=-1.48D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00253 0.00601 0.00678 0.00953 0.01146 Eigenvalues --- 0.01249 0.01524 0.01585 0.01651 0.01797 Eigenvalues --- 0.01804 0.01828 0.01976 0.02040 0.02046 Eigenvalues --- 0.02060 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02246 Eigenvalues --- 0.02276 0.02279 0.02388 0.02435 0.02453 Eigenvalues --- 0.02467 0.02959 0.03584 0.04630 0.05326 Eigenvalues --- 0.05438 0.05602 0.06591 0.07081 0.07502 Eigenvalues --- 0.08475 0.08566 0.09213 0.12665 0.13272 Eigenvalues --- 0.15174 0.15323 0.15858 0.15982 0.15998 Eigenvalues --- 0.16002 0.16005 0.16032 0.16047 0.16152 Eigenvalues --- 0.16421 0.17457 0.20339 0.21496 0.22124 Eigenvalues --- 0.22953 0.23166 0.23421 0.23641 0.23939 Eigenvalues --- 0.24044 0.24174 0.24614 0.24944 0.24974 Eigenvalues --- 0.25051 0.25119 0.25907 0.26088 0.26226 Eigenvalues --- 0.26745 0.30608 0.32205 0.33742 0.34038 Eigenvalues --- 0.34271 0.34649 0.34858 0.35031 0.35114 Eigenvalues --- 0.35146 0.35184 0.35280 0.35489 0.35671 Eigenvalues --- 0.35834 0.36325 0.36814 0.37800 0.39629 Eigenvalues --- 0.40413 0.41393 0.41601 0.41719 0.42317 Eigenvalues --- 0.43331 0.43724 0.44365 0.45090 0.45405 Eigenvalues --- 0.45851 0.46491 0.46674 0.46820 0.48946 Eigenvalues --- 0.49002 0.50968 0.51119 0.51483 0.52182 Eigenvalues --- 0.53090 0.54018 0.54643 0.55061 0.56129 Eigenvalues --- 0.59044 0.65776 1.22438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.50702092D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52844087D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000995 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 3.37575 -0.00000 0.00000 -0.00000 -0.00000 3.37575 R2 3.19117 -0.00000 0.00000 -0.00000 -0.00000 3.19116 R3 2.55311 0.00000 0.00000 0.00000 0.00000 2.55311 R4 2.59628 0.00000 0.00000 0.00000 0.00000 2.59628 R5 1.82749 -0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.67633 -0.00000 0.00000 -0.00000 -0.00000 2.67633 R7 2.57143 -0.00000 0.00000 -0.00000 -0.00000 2.57143 R8 2.49930 0.00000 0.00000 0.00000 0.00000 2.49930 R9 2.57351 -0.00000 0.00000 -0.00000 -0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 -0.00000 0.00000 -0.00000 -0.00000 2.55138 R12 2.72718 -0.00000 0.00000 -0.00000 -0.00000 2.72718 R13 2.54045 0.00000 0.00000 0.00000 0.00000 2.54045 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 R16 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R17 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R18 2.93092 0.00000 0.00000 0.00000 0.00000 2.93092 R19 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 R20 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R21 2.94875 0.00000 0.00000 -0.00000 -0.00000 2.94875 R22 2.79126 -0.00000 0.00000 0.00000 0.00000 2.79126 R23 2.63836 -0.00000 0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62335 -0.00000 0.00000 -0.00000 -0.00000 2.62335 R26 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R28 2.60898 0.00000 0.00000 0.00000 0.00000 2.60898 R29 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R30 2.58799 0.00000 0.00000 0.00000 0.00000 2.58799 R31 2.60767 -0.00000 0.00000 -0.00000 -0.00000 2.60767 R32 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.76891 -0.00000 0.00000 -0.00000 -0.00000 2.76891 R36 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65210 -0.00000 0.00000 0.00000 0.00000 2.65210 R38 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65341 0.00000 0.00000 0.00000 0.00000 2.65341 R43 2.69212 0.00000 0.00000 -0.00000 -0.00000 2.69212 R44 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R45 2.04959 0.00000 0.00000 -0.00000 -0.00000 2.04959 R46 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.54885 -0.00000 0.00000 -0.00000 -0.00000 1.54885 A2 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A3 1.78271 -0.00000 0.00000 -0.00000 -0.00000 1.78271 A4 1.77509 0.00000 0.00000 0.00000 0.00000 1.77509 A5 1.91583 -0.00000 0.00000 0.00000 0.00000 1.91583 A6 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 -0.00000 0.00000 -0.00000 -0.00000 1.95257 A9 2.02152 -0.00000 0.00000 -0.00000 -0.00000 2.02152 A10 2.14705 0.00000 0.00000 -0.00000 -0.00000 2.14705 A11 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A12 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 -0.00000 0.00000 -0.00000 -0.00000 2.21879 A14 2.13489 0.00000 0.00000 0.00000 0.00000 2.13489 A15 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A16 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A17 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A18 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A19 1.88681 -0.00000 0.00000 -0.00000 -0.00000 1.88681 A20 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 -0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 0.00000 0.00000 0.00000 0.00000 1.94330 A23 1.95909 -0.00000 0.00000 -0.00000 -0.00000 1.95909 A24 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A25 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A26 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A27 2.08979 -0.00000 0.00000 -0.00000 -0.00000 2.08979 A28 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A29 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 A30 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A31 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A32 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A33 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A34 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A35 2.12920 0.00000 0.00000 0.00000 0.00000 2.12920 A36 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 A37 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A38 2.14910 -0.00000 0.00000 -0.00000 -0.00000 2.14910 A39 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A40 2.05393 0.00000 0.00000 -0.00000 -0.00000 2.05393 A41 2.09599 -0.00000 0.00000 -0.00000 -0.00000 2.09599 A42 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A43 2.23311 -0.00000 0.00000 -0.00000 -0.00000 2.23311 A44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A45 2.00709 0.00000 0.00000 0.00000 0.00000 2.00709 A46 1.96760 0.00000 0.00000 0.00000 0.00000 1.96760 A47 2.18608 -0.00000 0.00000 0.00000 0.00000 2.18608 A48 2.12804 0.00000 0.00000 -0.00000 -0.00000 2.12804 A49 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A50 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A51 2.23214 -0.00000 0.00000 0.00000 0.00000 2.23214 A52 2.00276 -0.00000 0.00000 -0.00000 -0.00000 2.00276 A53 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A54 2.18108 0.00000 0.00000 0.00000 0.00000 2.18108 A55 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A56 2.08570 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A57 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A58 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A59 2.10386 -0.00000 0.00000 0.00000 0.00000 2.10386 A60 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A61 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A62 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A63 2.09211 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1.21066 D8 0.00315 0.00000 0.00000 0.00001 0.00001 0.00316 D9 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D10 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D11 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13384 D12 -0.01324 0.00000 0.00000 0.00001 0.00001 -0.01323 D13 -3.03354 0.00000 0.00000 0.00001 0.00001 -3.03353 D14 0.00626 -0.00000 0.00000 -0.00002 -0.00002 0.00624 D15 -3.12509 -0.00000 0.00000 -0.00000 -0.00000 -3.12509 D16 0.01655 -0.00000 0.00000 -0.00001 -0.00001 0.01654 D17 -3.12871 -0.00000 0.00000 -0.00001 -0.00001 -3.12872 D18 3.02358 -0.00000 0.00000 -0.00000 -0.00000 3.02358 D19 -0.12168 -0.00000 0.00000 0.00000 0.00000 -0.12168 D20 1.72706 0.00000 0.00000 0.00000 0.00000 1.72707 D21 -0.39095 0.00000 0.00000 0.00000 0.00000 -0.39094 D22 -2.47030 0.00000 0.00000 0.00000 0.00000 -2.47030 D23 -1.26722 -0.00000 0.00000 -0.00000 -0.00000 -1.26722 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89795 D25 0.81860 -0.00000 0.00000 -0.00000 -0.00000 0.81860 D26 0.02004 0.00000 0.00000 0.00000 0.00000 0.02005 D27 -3.06622 0.00000 0.00000 0.00000 0.00000 -3.06622 D28 -0.01622 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D30 1.18757 0.00000 0.00000 0.00001 0.00001 1.18758 D31 -0.88733 0.00000 0.00000 0.00001 0.00001 -0.88732 D32 -2.98649 -0.00000 0.00000 0.00001 0.00001 -2.98648 D33 -3.00495 0.00000 0.00000 0.00001 0.00001 -3.00494 D34 1.20334 0.00000 0.00000 0.00001 0.00001 1.20335 D35 -0.89582 0.00000 0.00000 0.00001 0.00001 -0.89581 D36 -0.91277 0.00000 0.00000 0.00001 0.00001 -0.91276 D37 -2.98768 0.00000 0.00000 0.00001 0.00001 -2.98767 D38 1.19635 -0.00000 0.00000 0.00001 0.00001 1.19636 D39 -0.08353 -0.00000 0.00000 -0.00000 -0.00000 -0.08353 D40 -3.10278 -0.00000 0.00000 -0.00000 -0.00000 -3.10279 D41 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 D42 -1.10746 -0.00000 0.00000 -0.00000 -0.00000 -1.10746 D43 -2.25982 0.00000 0.00000 -0.00000 -0.00000 -2.25982 D44 1.00411 0.00000 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0.00000 0.00000 -3.12320 D63 -3.11991 0.00000 0.00000 0.00000 0.00000 -3.11991 D64 0.05919 0.00000 0.00000 -0.00000 -0.00000 0.05919 D65 0.05977 -0.00000 0.00000 -0.00000 -0.00000 0.05977 D66 -3.04431 -0.00000 0.00000 -0.00000 -0.00000 -3.04431 D67 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D68 3.07297 -0.00000 0.00000 -0.00000 -0.00000 3.07297 D69 3.05418 -0.00000 0.00000 -0.00000 -0.00000 3.05417 D70 -0.02422 0.00000 0.00000 0.00000 0.00000 -0.02421 D71 0.03387 -0.00000 0.00000 -0.00000 -0.00000 0.03387 D72 3.11296 0.00000 0.00000 0.00000 0.00000 3.11296 D73 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D74 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D75 0.00483 -0.00000 0.00000 -0.00001 -0.00001 0.00483 D76 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D77 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12652 D78 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D79 -3.08458 0.00000 0.00000 -0.00001 -0.00001 -3.08459 D80 0.05400 -0.00000 0.00000 -0.00001 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-0.00094 D99 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D100 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D101 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D102 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.988853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174853 5.357612 7.774963 2 9 0 0.039608 7.368131 1.069591 3 9 0 2.828313 10.167433 4.825081 4 8 0 2.568636 5.935588 5.052017 5 1 0 1.619175 5.751969 5.047413 6 7 0 4.947065 6.167926 1.653117 7 7 0 4.799592 8.214664 2.636589 8 7 0 4.641190 7.222418 3.555813 9 7 0 1.772406 7.738697 8.786446 10 7 0 0.084543 9.096541 16.080129 11 6 0 4.982949 7.521872 1.522110 12 6 0 4.720426 6.019620 2.947658 13 6 0 4.278864 7.531951 4.918029 14 6 0 2.759086 7.335057 5.156841 15 6 0 1.972235 8.099947 4.047474 16 6 0 1.290814 7.382801 3.062270 17 6 0 0.697463 8.074377 2.014988 18 6 0 0.725165 9.468177 1.939162 19 6 0 1.427211 10.161285 2.904992 20 6 0 2.045514 9.486978 3.924086 21 6 0 2.369541 7.854638 6.483500 22 6 0 2.085675 7.135572 7.626544 23 6 0 1.805846 5.513283 9.415475 24 6 0 1.625904 6.854770 9.786220 25 6 0 1.295624 7.315511 11.137358 26 6 0 1.203361 6.420592 12.213677 27 6 0 0.891791 6.872698 13.484795 28 6 0 0.666041 8.240710 13.701973 29 6 0 0.757018 9.144983 12.631658 30 6 0 1.069208 8.681611 11.365658 31 6 0 0.346538 8.710748 15.008304 32 1 0 5.158815 8.018021 0.577442 33 1 0 4.610643 5.090838 3.488146 34 1 0 1.256597 6.300144 3.066248 35 1 0 0.164398 9.958026 1.144178 36 1 0 2.316752 8.932611 6.594998 37 1 0 1.725469 4.634652 10.041117 38 1 0 1.380370 5.360355 12.065936 39 1 0 0.823310 6.175948 14.312817 40 1 0 0.582287 10.201760 12.802084 41 1 0 1.142087 9.372496 10.533021 42 1 0 4.564311 8.564040 5.112244 43 1 0 4.818308 6.868945 5.598839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318707 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811326 4.930302 4.245874 0.000000 5 H 2.811374 4.574941 4.583424 0.967064 0.000000 6 N 6.768956 5.085678 5.526891 4.154928 4.771699 7 N 6.438548 5.082278 3.533942 4.000706 4.689562 8 N 5.230826 5.232312 3.683840 2.861824 3.676909 9 N 2.618134 7.917686 4.765093 4.222693 4.236854 10 N 9.344772 15.109787 11.634053 11.738040 11.630223 11 C 7.188018 4.966390 4.748797 4.561300 5.184139 12 C 5.497370 5.220697 4.930433 3.010913 3.754779 13 C 4.161332 5.727879 3.009735 2.343333 3.202971 14 C 3.332594 4.909406 2.852580 1.416253 1.953852 15 C 4.632023 3.624692 2.368975 2.459523 2.576341 16 C 5.205036 2.352976 3.636700 2.772427 2.590025 17 C 6.537645 1.351048 4.100980 4.159237 3.929215 18 C 7.283881 2.374097 3.638780 5.056426 4.926529 19 C 6.881196 3.618818 2.376945 4.875355 4.906005 20 C 5.647801 4.081827 1.373895 3.762746 3.923509 21 C 2.817964 5.914025 2.882681 2.402402 2.654546 22 C 1.786371 6.872707 4.194269 2.881215 2.963764 23 C 1.688692 8.730054 6.616515 4.449714 4.378559 24 C 2.566707 8.874655 6.085428 4.913890 4.865441 25 C 3.988999 10.145948 7.094183 6.368368 6.295775 26 C 4.666467 11.244679 8.442194 7.306749 7.209390 27 C 6.045156 12.454275 9.465519 8.648799 8.542514 28 C 6.761525 12.677969 9.337392 9.151786 9.055590 29 C 6.319962 11.719781 8.141149 8.428115 8.353241 30 C 5.016424 10.430451 6.934066 7.046346 6.986093 31 C 8.179699 14.006589 10.582021 10.571985 10.468683 32 H 8.233233 5.183710 5.300345 5.573812 6.135526 33 H 4.937716 5.650648 5.543998 2.707229 3.437628 34 H 4.889126 2.570661 4.529868 2.407826 2.087336 35 H 8.317034 2.593972 4.548554 6.101769 5.919674 36 H 3.767369 6.177629 2.217902 3.380293 3.605290 37 H 2.420759 9.529025 7.683422 5.224412 5.118279 38 H 4.363905 11.258260 8.811046 7.137081 7.033496 39 H 6.726059 13.319854 10.486617 9.426895 9.309182 40 H 7.160585 12.082025 8.287242 9.066936 9.000594 41 H 4.979236 9.735987 6.004653 6.624861 6.589972 42 H 4.804244 6.184349 2.380550 3.300774 4.072563 43 H 3.742659 6.602973 3.929225 2.496236 3.433097 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196763 1.361844 0.000000 9 N 7.964305 6.871037 5.987986 0.000000 10 N 15.503534 14.273688 13.458597 7.608576 0.000000 11 C 1.360742 1.325008 2.083848 7.945136 15.440527 12 C 1.322572 2.218389 1.350131 6.762950 14.262561 13 C 3.600931 2.437668 1.443164 4.614079 12.026336 14 C 4.292497 3.359918 2.473518 3.782921 11.383067 15 C 4.279633 3.161915 2.852211 4.756920 12.220530 16 C 4.102414 3.631078 3.390329 5.755414 13.185471 17 C 4.671683 4.151329 4.318907 6.864461 14.115547 18 C 5.366369 4.319567 4.795023 7.139545 14.160347 19 C 5.468407 3.903118 4.403427 6.370211 13.286108 20 C 4.959073 3.295661 3.464303 5.174323 12.319384 21 C 5.728982 4.564373 3.759181 2.381926 9.942777 22 C 6.693708 5.781820 4.807187 1.344347 8.905786 23 C 8.399406 7.887539 6.730227 2.312847 7.760169 24 C 8.811880 7.939700 6.931456 1.342512 6.856720 25 C 10.227453 9.238471 8.287418 2.435815 5.391639 26 C 11.207346 10.386154 9.349877 3.715794 4.833415 27 C 12.527193 11.608418 10.619085 4.857975 3.511821 28 C 12.953708 11.812267 10.944555 5.063445 2.593493 29 C 12.122199 10.821705 10.057534 4.218330 3.513762 30 C 10.755921 9.504234 8.711026 2.834768 4.834042 31 C 14.352414 13.158082 12.321473 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884455 16.347622 33 H 2.154212 3.243322 2.132872 6.568008 13.967436 34 H 3.953982 4.050038 3.541995 5.920823 13.362433 35 H 6.123543 5.172198 5.774184 8.118828 14.960988 36 H 6.243734 4.727467 4.190992 2.554249 9.745631 37 H 9.115271 8.780305 7.566844 3.348357 7.685749 38 H 11.036317 10.428363 9.301743 4.070045 5.634891 39 H 13.314407 12.502059 11.462305 5.820975 3.492711 40 H 12.634182 11.183537 10.528280 4.858849 3.494973 41 H 10.178399 8.779041 8.096171 2.473283 5.653756 42 H 4.225331 2.511233 2.056292 4.687823 11.859442 43 H 4.009580 3.253650 2.080930 4.493865 11.714442 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265178 3.233840 1.550976 0.000000 15 C 3.971906 3.617998 2.530024 1.560412 0.000000 16 C 4.002911 3.692376 3.520587 2.558385 1.396160 17 C 4.348975 4.612606 4.642016 3.829898 2.399312 18 C 4.700082 5.373242 5.025077 4.363541 2.805747 19 C 4.639196 5.291548 4.370085 3.851270 2.418973 20 C 4.273133 4.486774 3.130161 2.580627 1.394435 21 C 5.617476 4.625596 2.490049 1.477070 2.480374 22 C 6.768127 5.484455 3.507599 2.567627 3.708454 23 C 8.742633 7.112230 5.515239 4.729005 5.961036 24 C 8.944848 7.552449 5.585343 4.790191 5.882484 25 C 10.300095 8.971053 6.901204 6.157003 7.165165 26 C 11.393319 9.919156 7.995019 7.283918 8.372472 27 C 12.659575 11.243552 9.235603 8.547244 9.577919 28 C 12.942237 11.705836 9.524312 8.844226 9.743476 29 C 11.996460 10.920456 8.631648 7.947137 8.732529 30 C 10.656351 9.554074 7.293527 6.574063 7.396595 31 C 14.310387 13.108480 10.893411 10.235440 11.097556 32 H 1.081430 3.131088 4.455477 5.214982 4.711913 33 H 3.148624 1.080192 2.848451 3.354002 4.040888 34 H 4.214580 3.477193 3.752404 2.774724 2.171228 35 H 5.412589 6.286571 6.087415 5.451040 3.892283 36 H 5.901948 5.250358 2.936658 2.194569 2.702203 37 H 9.566646 7.823367 6.415622 5.675976 6.927693 38 H 11.350023 9.733120 8.013095 7.316824 8.494199 39 H 13.517259 12.015773 10.101566 9.429881 10.507096 40 H 12.401026 11.477117 9.107738 8.450217 9.110036 41 H 9.968628 9.032388 6.689926 5.972365 6.661144 42 H 3.761707 3.344231 1.088305 2.184313 2.840417 43 H 4.131966 2.785623 1.092739 2.157086 3.467309 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396137 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094947 4.360542 3.052889 22 C 4.639561 5.856453 6.295899 5.646377 4.386219 23 C 6.642558 7.909167 8.526682 8.008350 6.782555 24 C 6.752971 7.920953 8.319709 7.637004 6.439659 25 C 8.075370 9.173402 9.463942 8.711348 7.570264 26 C 9.202269 10.344283 10.727633 10.034666 8.878585 27 C 10.442627 11.534221 11.834945 11.092056 9.978612 28 C 10.692504 11.688211 11.826830 10.992852 9.953050 29 C 9.744917 10.670680 10.697426 9.802553 8.809029 30 C 8.407275 9.377737 9.465510 8.596539 7.548430 31 C 12.056651 13.013622 13.096546 12.237731 11.240504 32 H 4.641046 4.687578 4.859475 4.892437 4.801095 33 H 4.056566 5.136601 6.054534 6.015292 5.108422 34 H 1.083204 2.136745 3.404288 3.868271 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991821 4.933067 4.949423 3.989620 2.741289 37 H 7.513026 8.792454 9.487110 9.030886 7.814446 38 H 9.228452 10.433304 10.947833 10.342825 9.152113 39 H 11.324746 12.444134 12.804520 12.099012 10.971893 40 H 10.164277 10.995474 10.888601 9.933175 9.026117 41 H 7.732602 8.627843 8.604498 7.674002 6.671379 42 H 4.038998 4.978481 5.062109 4.155063 2.933917 43 H 4.375094 5.592711 6.074789 5.440207 4.165007 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794228 2.431131 0.000000 24 C 3.529970 2.225857 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386670 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119591 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745718 6.605535 5.687846 4.222757 32 H 6.533627 7.740333 9.778903 9.931577 11.266303 33 H 4.651159 5.261439 6.571041 7.189288 8.628381 34 H 3.915700 4.709735 6.421332 6.752927 8.134820 35 H 6.147785 7.326570 9.532285 9.297909 10.398375 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841464 3.494926 1.081610 2.236919 2.928056 38 H 6.193828 4.832914 2.688747 2.736909 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973360 6.200637 5.911686 4.624599 3.407432 41 H 4.495459 3.787056 4.072224 2.670344 2.149415 42 H 2.683395 3.808656 5.952650 5.779437 6.967434 43 H 2.784004 3.413204 5.047718 5.265530 6.579051 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393522 13.642545 13.874002 12.882158 11.556421 33 H 9.461116 10.813782 11.393149 10.718691 9.353642 34 H 9.148377 10.440642 10.827428 9.991984 8.636359 35 H 11.667335 12.741240 12.684599 11.531454 10.340531 36 H 6.254553 7.330966 7.328893 6.238520 4.937466 37 H 2.860454 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147248 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412410 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145767 1.084399 42 H 8.143753 9.297723 9.438459 8.448346 7.164828 43 H 7.551486 8.809418 9.207814 8.434154 7.113207 31 32 33 34 35 31 C 0.000000 32 H 15.227858 0.000000 33 H 12.806263 4.164263 0.000000 34 H 12.216869 4.936858 3.590270 0.000000 35 H 13.921310 5.387858 6.996627 4.274032 0.000000 36 H 8.643765 6.717498 5.447356 4.528342 5.949416 37 H 6.571830 10.620556 7.174523 7.186272 10.484788 38 H 4.577278 12.382461 9.169831 9.049470 11.912262 39 H 2.671372 14.520688 11.519326 11.255597 13.716827 40 H 2.673219 13.234621 11.362157 10.510175 11.667940 41 H 4.593361 10.820456 8.943922 8.074970 9.457753 42 H 10.758398 4.606083 3.834446 4.500254 6.086705 43 H 10.579555 5.162437 2.767637 4.407191 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178446 0.000000 39 H 8.330324 4.630000 2.454380 0.000000 40 H 6.568639 6.318424 4.961658 4.306689 0.000000 41 H 4.132960 4.798903 4.301615 4.960484 2.479859 42 H 2.717706 6.913241 8.291859 10.215117 8.813188 43 H 3.392467 5.855899 7.477875 9.611122 8.996569 41 42 43 41 H 0.000000 42 H 6.461427 0.000000 43 H 6.642930 1.781751 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): 0.3449986 0.0570266 0.0542945 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 2809.4439795243 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.000009 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2839 1233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2148 1848. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001332 0.000000177 0.000000423 2 9 0.000002017 0.000000232 -0.000000722 3 9 0.000002087 -0.000000956 -0.000000348 4 8 -0.000000148 -0.000000639 0.000000268 5 1 -0.000000539 0.000000007 0.000000067 6 7 0.000000503 -0.000002569 0.000001370 7 7 0.000000784 -0.000002085 0.000000471 8 7 0.000001662 -0.000002211 0.000001017 9 7 -0.000000516 0.000000596 -0.000000208 10 7 -0.000002469 0.000002860 -0.000001041 11 6 0.000003028 -0.000002663 0.000001317 12 6 0.000000338 -0.000002352 0.000001073 13 6 0.000000558 -0.000001588 0.000000964 14 6 0.000000535 -0.000000663 0.000000306 15 6 0.000001386 -0.000000257 -0.000000146 16 6 0.000001245 -0.000000192 -0.000000267 17 6 0.000002096 0.000000083 -0.000000669 18 6 0.000002976 -0.000000024 -0.000000782 19 6 0.000002890 -0.000000532 -0.000000764 20 6 0.000002573 -0.000000266 -0.000000232 21 6 0.000000350 -0.000000183 -0.000000049 22 6 -0.000000743 0.000000170 0.000000021 23 6 -0.000002423 0.000000664 0.000000214 24 6 -0.000001356 0.000000851 0.000000091 25 6 -0.000001691 0.000001288 -0.000000290 26 6 -0.000002644 0.000001577 -0.000000173 27 6 -0.000002834 0.000001962 -0.000000384 28 6 -0.000002099 0.000002102 -0.000000709 29 6 -0.000001168 0.000001806 -0.000000768 30 6 -0.000000976 0.000001353 -0.000000596 31 6 -0.000002300 0.000002545 -0.000000801 32 1 0.000002588 -0.000002881 0.000000981 33 1 -0.000000213 -0.000002060 0.000001349 34 1 0.000000626 -0.000000227 -0.000000122 35 1 0.000003501 0.000000180 -0.000001157 36 1 0.000000930 -0.000000093 -0.000000152 37 1 -0.000002916 0.000000737 0.000000426 38 1 -0.000003196 0.000001325 0.000000095 39 1 -0.000003545 0.000002081 -0.000000190 40 1 -0.000000623 0.000002017 -0.000001033 41 1 -0.000000273 0.000001282 -0.000000721 42 1 0.000001263 -0.000001607 0.000000689 43 1 0.000000068 -0.000001850 0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000091 Search for a local minimum. Step number 34 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 34 DE= -1.82D-11 DEPred=-1.99D-11 R= 9.15D-01 Trust test= 9.15D-01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00251 0.00579 0.00701 0.00954 0.01142 Eigenvalues --- 0.01241 0.01521 0.01582 0.01671 0.01799 Eigenvalues --- 0.01805 0.01828 0.01976 0.02040 0.02046 Eigenvalues --- 0.02059 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02246 Eigenvalues --- 0.02274 0.02287 0.02388 0.02434 0.02454 Eigenvalues --- 0.02466 0.02965 0.03649 0.04638 0.05322 Eigenvalues --- 0.05456 0.05622 0.06591 0.07094 0.07498 Eigenvalues --- 0.08488 0.08568 0.09191 0.12648 0.13316 Eigenvalues --- 0.15175 0.15304 0.15859 0.15982 0.15999 Eigenvalues --- 0.16002 0.16005 0.16033 0.16047 0.16155 Eigenvalues --- 0.16410 0.17491 0.20338 0.21495 0.22124 Eigenvalues --- 0.22935 0.23148 0.23415 0.23633 0.23946 Eigenvalues --- 0.24043 0.24159 0.24637 0.24943 0.24972 Eigenvalues --- 0.25050 0.25118 0.25903 0.26090 0.26270 Eigenvalues --- 0.26778 0.30789 0.32187 0.33835 0.34065 Eigenvalues --- 0.34254 0.34660 0.34858 0.35033 0.35112 Eigenvalues --- 0.35146 0.35184 0.35281 0.35486 0.35674 Eigenvalues --- 0.35844 0.36331 0.36896 0.37787 0.39635 Eigenvalues --- 0.40416 0.41362 0.41607 0.41761 0.42316 Eigenvalues --- 0.43247 0.43782 0.44373 0.45091 0.45409 Eigenvalues --- 0.45842 0.46500 0.46674 0.46832 0.48889 Eigenvalues --- 0.48998 0.50928 0.51176 0.51628 0.52254 Eigenvalues --- 0.53109 0.54008 0.54643 0.55086 0.56137 Eigenvalues --- 0.59038 0.65756 1.22428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.56887184D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50926145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000641 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 3.37575 0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19116 0.00000 0.00000 0.00000 0.00000 3.19117 R3 2.55311 -0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 -0.00000 0.00000 -0.00000 -0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 0.00000 0.00000 0.00000 0.00000 2.67633 R7 2.57143 0.00000 0.00000 0.00000 0.00000 2.57143 R8 2.49930 -0.00000 0.00000 -0.00000 -0.00000 2.49930 R9 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72718 0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 R16 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R17 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93092 -0.00000 0.00000 -0.00000 -0.00000 2.93092 R19 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 -0.00000 0.00000 -0.00000 -0.00000 2.94875 R22 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R23 2.63836 0.00000 0.00000 0.00000 0.00000 2.63836 R24 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R25 2.62335 0.00000 0.00000 0.00000 0.00000 2.62335 R26 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R27 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 -0.00000 0.00000 -0.00000 -0.00000 2.60898 R29 2.05834 0.00000 0.00000 -0.00000 -0.00000 2.05834 R30 2.58799 -0.00000 0.00000 -0.00000 -0.00000 2.58799 R31 2.60767 0.00000 0.00000 0.00000 0.00000 2.60767 R32 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.76891 -0.00000 0.00000 -0.00000 -0.00000 2.76891 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R38 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65341 -0.00000 0.00000 -0.00000 -0.00000 2.65341 R43 2.69212 0.00000 0.00000 0.00000 0.00000 2.69212 R44 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R45 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54885 0.00000 0.00000 0.00000 0.00000 1.54885 A2 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A3 1.78271 0.00000 0.00000 0.00000 0.00000 1.78271 A4 1.77509 -0.00000 0.00000 -0.00000 -0.00000 1.77509 A5 1.91583 0.00000 0.00000 -0.00000 -0.00000 1.91583 A6 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 -0.00000 0.00000 -0.00000 -0.00000 2.25362 A8 1.95257 0.00000 0.00000 0.00000 0.00000 1.95257 A9 2.02152 0.00000 0.00000 0.00000 0.00000 2.02152 A10 2.14705 -0.00000 0.00000 0.00000 0.00000 2.14705 A11 2.11456 -0.00000 0.00000 -0.00000 -0.00000 2.11456 A12 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 0.00000 0.00000 0.00000 0.00000 2.21879 A14 2.13489 0.00000 0.00000 0.00000 0.00000 2.13489 A15 1.94349 -0.00000 0.00000 -0.00000 -0.00000 1.94349 A16 1.88178 0.00000 0.00000 0.00000 0.00000 1.88179 A17 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A18 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A19 1.88681 0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A21 1.81916 0.00000 0.00000 0.00000 0.00000 1.81916 A22 1.94330 -0.00000 0.00000 -0.00000 -0.00000 1.94330 A23 1.95909 0.00000 0.00000 0.00000 0.00000 1.95909 A24 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A25 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A26 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A27 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A28 2.12233 -0.00000 0.00000 -0.00000 -0.00000 2.12233 A29 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 A30 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A31 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A32 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 A33 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A34 2.08693 0.00000 0.00000 -0.00000 -0.00000 2.08693 A35 2.12920 -0.00000 0.00000 -0.00000 -0.00000 2.12920 A36 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 A37 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A38 2.14910 -0.00000 0.00000 0.00000 0.00000 2.14910 A39 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A40 2.05393 -0.00000 0.00000 0.00000 0.00000 2.05393 A41 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A42 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A43 2.23311 0.00000 0.00000 0.00000 0.00000 2.23311 A44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A45 2.00709 -0.00000 0.00000 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3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D10 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D11 3.13384 0.00000 0.00000 0.00000 0.00000 3.13385 D12 -0.01323 -0.00000 0.00000 -0.00001 -0.00001 -0.01324 D13 -3.03353 -0.00000 0.00000 -0.00001 -0.00001 -3.03354 D14 0.00624 0.00000 0.00000 0.00002 0.00002 0.00626 D15 -3.12509 0.00000 0.00000 0.00000 0.00000 -3.12509 D16 0.01654 0.00000 0.00000 0.00001 0.00001 0.01654 D17 -3.12872 0.00000 0.00000 0.00001 0.00001 -3.12871 D18 3.02358 0.00000 0.00000 0.00000 0.00000 3.02358 D19 -0.12168 0.00000 0.00000 -0.00000 -0.00000 -0.12168 D20 1.72707 -0.00000 0.00000 -0.00000 -0.00000 1.72706 D21 -0.39094 -0.00000 0.00000 -0.00000 -0.00000 -0.39095 D22 -2.47030 -0.00000 0.00000 -0.00000 -0.00000 -2.47030 D23 -1.26722 0.00000 0.00000 0.00000 0.00000 -1.26722 D24 2.89795 0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81860 0.00000 0.00000 0.00000 0.00000 0.81860 D26 0.02005 -0.00000 0.00000 -0.00000 -0.00000 0.02004 D27 -3.06622 -0.00000 0.00000 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0.00000 0.20831 D46 -2.95903 0.00000 0.00000 0.00000 0.00000 -2.95903 D47 -1.81544 -0.00000 0.00000 0.00000 0.00000 -1.81544 D48 1.30040 -0.00000 0.00000 0.00000 0.00000 1.30040 D49 2.37538 0.00000 0.00000 0.00000 0.00000 2.37539 D50 -0.79196 0.00000 0.00000 0.00000 0.00000 -0.79196 D51 -3.04085 0.00000 0.00000 0.00000 0.00000 -3.04085 D52 0.04488 0.00000 0.00000 -0.00000 -0.00000 0.04488 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D55 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01090 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03185 -0.00000 0.00000 -0.00000 -0.00000 -3.03185 D58 0.04799 0.00000 0.00000 0.00000 0.00000 0.04799 D59 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D60 -0.03599 -0.00000 0.00000 -0.00000 -0.00000 -0.03599 D61 0.05605 0.00000 0.00000 0.00000 0.00000 0.05605 D62 -3.12320 -0.00000 0.00000 -0.00000 -0.00000 -3.12320 D63 -3.11991 -0.00000 0.00000 -0.00000 -0.00000 -3.11991 D64 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D65 0.05977 0.00000 0.00000 0.00000 0.00000 0.05977 D66 -3.04431 0.00000 0.00000 0.00000 0.00000 -3.04431 D67 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D68 3.07297 0.00000 0.00000 -0.00000 -0.00000 3.07297 D69 3.05417 0.00000 0.00000 0.00000 0.00000 3.05418 D70 -0.02421 -0.00000 0.00000 -0.00000 -0.00000 -0.02421 D71 0.03387 0.00000 0.00000 0.00000 0.00000 0.03387 D72 3.11296 -0.00000 0.00000 -0.00000 -0.00000 3.11296 D73 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D74 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D75 0.00483 0.00000 0.00000 0.00001 0.00001 0.00483 D76 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D77 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D78 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D79 -3.08459 -0.00000 0.00000 -0.00000 -0.00000 -3.08459 D80 0.05399 -0.00000 0.00000 -0.00000 -0.00000 0.05399 D81 0.06361 0.00000 0.00000 0.00000 0.00000 0.06361 D82 -3.08100 0.00000 0.00000 0.00000 0.00000 -3.08100 D83 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D84 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13424 D87 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D88 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D93 3.13534 0.00000 0.00000 -0.00000 -0.00000 3.13534 D94 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D96 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D100 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.972106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174865 5.357614 7.774964 2 9 0 0.039604 7.368137 1.069592 3 9 0 2.828312 10.167437 4.825082 4 8 0 2.568637 5.935591 5.052014 5 1 0 1.619177 5.751971 5.047408 6 7 0 4.947067 6.167912 1.653124 7 7 0 4.799584 8.214657 2.636581 8 7 0 4.641189 7.222416 3.555813 9 7 0 1.772408 7.738697 8.786446 10 7 0 0.084538 9.096537 16.080128 11 6 0 4.982956 7.521857 1.522109 12 6 0 4.720426 6.019614 2.947666 13 6 0 4.278863 7.531957 4.918027 14 6 0 2.759085 7.335061 5.156840 15 6 0 1.972234 8.099951 4.047474 16 6 0 1.290812 7.382805 3.062269 17 6 0 0.697460 8.074382 2.014989 18 6 0 0.725162 9.468182 1.939164 19 6 0 1.427209 10.161288 2.904993 20 6 0 2.045513 9.486982 3.924086 21 6 0 2.369540 7.854640 6.483500 22 6 0 2.085677 7.135573 7.626544 23 6 0 1.805850 5.513284 9.415475 24 6 0 1.625908 6.854770 9.786220 25 6 0 1.295626 7.315511 11.137357 26 6 0 1.203363 6.420591 12.213677 27 6 0 0.891792 6.872696 13.484794 28 6 0 0.666039 8.240708 13.701973 29 6 0 0.757015 9.144981 12.631657 30 6 0 1.069207 8.681609 11.365658 31 6 0 0.346535 8.710745 15.008303 32 1 0 5.158823 8.018000 0.577438 33 1 0 4.610643 5.090836 3.488159 34 1 0 1.256595 6.300149 3.066248 35 1 0 0.164395 9.958032 1.144180 36 1 0 2.316749 8.932613 6.594998 37 1 0 1.725474 4.634653 10.041117 38 1 0 1.380375 5.360354 12.065936 39 1 0 0.823312 6.175946 14.312816 40 1 0 0.582282 10.201757 12.802084 41 1 0 1.142085 9.372496 10.533021 42 1 0 4.564307 8.564049 5.112236 43 1 0 4.818308 6.868957 5.598842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318713 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811329 4.930302 4.245874 0.000000 5 H 2.811382 4.574939 4.583424 0.967064 0.000000 6 N 6.768944 5.085689 5.526901 4.154919 4.771689 7 N 6.438542 5.082269 3.533950 4.000697 4.689552 8 N 5.230819 5.232314 3.683845 2.861818 3.676903 9 N 2.618134 7.917687 4.765093 4.222695 4.236858 10 N 9.344772 15.109784 11.634052 11.738042 11.630226 11 C 7.188012 4.966399 4.748812 4.561293 5.184133 12 C 5.497357 5.220706 4.930438 3.010903 3.754770 13 C 4.161330 5.727880 3.009732 2.343333 3.202970 14 C 3.332594 4.909406 2.852579 1.416253 1.953852 15 C 4.632025 3.624692 2.368974 2.459523 2.576340 16 C 5.205040 2.352977 3.636700 2.772427 2.590023 17 C 6.537650 1.351048 4.100980 4.159237 3.929214 18 C 7.283885 2.374096 3.638780 5.056425 4.926527 19 C 6.881199 3.618817 2.376945 4.875354 4.906004 20 C 5.647803 4.081827 1.373894 3.762746 3.923509 21 C 2.817964 5.914024 2.882681 2.402403 2.654547 22 C 1.786371 6.872708 4.194269 2.881217 2.963768 23 C 1.688692 8.730055 6.616515 4.449717 4.378564 24 C 2.566707 8.874656 6.085428 4.913892 4.865445 25 C 3.988999 10.145948 7.094183 6.368370 6.295779 26 C 4.666466 11.244679 8.442194 7.306751 7.209394 27 C 6.045156 12.454274 9.465518 8.648801 8.542518 28 C 6.761525 12.677967 9.337392 9.151789 9.055594 29 C 6.319962 11.719779 8.141149 8.428117 8.353244 30 C 5.016424 10.430449 6.934066 7.046348 6.986096 31 C 8.179699 14.006587 10.582020 10.571987 10.468687 32 H 8.233227 5.183718 5.300362 5.573806 6.135520 33 H 4.937699 5.650660 5.544000 2.707220 3.437619 34 H 4.889131 2.570661 4.529869 2.407826 2.087333 35 H 8.317039 2.593972 4.548554 6.101768 5.919673 36 H 3.767370 6.177627 2.217901 3.380294 3.605291 37 H 2.420759 9.529027 7.683422 5.224415 5.118284 38 H 4.363904 11.258261 8.811046 7.137084 7.033500 39 H 6.726059 13.319854 10.486616 9.426897 9.309186 40 H 7.160585 12.082023 8.287242 9.066938 9.000597 41 H 4.979236 9.735985 6.004653 6.624862 6.589974 42 H 4.804246 6.184343 2.380544 3.300774 4.072563 43 H 3.742654 6.602976 3.929219 2.496240 3.433100 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964301 6.871038 5.987985 0.000000 10 N 15.503531 14.273693 13.458598 7.608576 0.000000 11 C 1.360742 1.325008 2.083848 7.945138 15.440532 12 C 1.322571 2.218389 1.350131 6.762944 14.262555 13 C 3.600931 2.437668 1.443164 4.614078 12.026337 14 C 4.292496 3.359915 2.473517 3.782921 11.383067 15 C 4.279639 3.161911 2.852212 4.756920 12.220530 16 C 4.102421 3.631070 3.390330 5.755414 13.185470 17 C 4.671694 4.151322 4.318910 6.864461 14.115545 18 C 5.366384 4.319564 4.795027 7.139546 14.160346 19 C 5.468421 3.903118 4.403431 6.370212 13.286107 20 C 4.959083 3.295662 3.464306 5.174324 12.319384 21 C 5.728981 4.564374 3.759181 2.381926 9.942777 22 C 6.693703 5.781820 4.807185 1.344347 8.905786 23 C 8.399396 7.887538 6.730224 2.312847 7.760169 24 C 8.811874 7.939701 6.931454 1.342512 6.856720 25 C 10.227447 9.238473 8.287416 2.435815 5.391639 26 C 11.207338 10.386156 9.349875 3.715795 4.833415 27 C 12.527186 11.608421 10.619084 4.857975 3.511821 28 C 12.953703 11.812272 10.944555 5.063445 2.593493 29 C 12.122197 10.821710 10.057535 4.218330 3.513762 30 C 10.755919 9.504238 8.711026 2.834769 4.834042 31 C 14.352411 13.158087 12.321473 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884459 16.347630 33 H 2.154212 3.243322 2.132872 6.567997 13.967424 34 H 3.953984 4.050028 3.541995 5.920823 13.362432 35 H 6.123560 5.172195 5.774189 8.118829 14.960986 36 H 6.243737 4.727472 4.190995 2.554249 9.745632 37 H 9.115260 8.780304 7.566841 3.348357 7.685749 38 H 11.036307 10.428364 9.301740 4.070045 5.634891 39 H 13.314399 12.502062 11.462303 5.820975 3.492711 40 H 12.634182 11.183544 10.528281 4.858849 3.494973 41 H 10.178398 8.779046 8.096171 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687827 11.859449 43 H 4.009580 3.253651 2.080930 4.493859 11.714438 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265180 3.233838 1.550975 0.000000 15 C 3.971914 3.618002 2.530023 1.560412 0.000000 16 C 4.002918 3.692381 3.520587 2.558385 1.396160 17 C 4.348987 4.612614 4.642015 3.829899 2.399312 18 C 4.700098 5.373251 5.025076 4.363541 2.805747 19 C 4.639214 5.291556 4.370082 3.851269 2.418972 20 C 4.273146 4.486780 3.130158 2.580626 1.394435 21 C 5.617480 4.625593 2.490049 1.477070 2.480373 22 C 6.768128 5.484448 3.507598 2.567627 3.708455 23 C 8.742630 7.112220 5.515240 4.729006 5.961037 24 C 8.944848 7.552441 5.585343 4.790191 5.882485 25 C 10.300096 8.971045 6.901204 6.157003 7.165166 26 C 11.393319 9.919147 7.995020 7.283919 8.372472 27 C 12.659576 11.243544 9.235604 8.547245 9.577919 28 C 12.942241 11.705829 9.524312 8.844226 9.743476 29 C 11.996465 10.920451 8.631648 7.947137 8.732529 30 C 10.656356 9.554068 7.293527 6.574063 7.396595 31 C 14.310391 13.108474 10.893412 10.235440 11.097556 32 H 1.081430 3.131088 4.455477 5.214985 4.711922 33 H 3.148624 1.080192 2.848451 3.353998 4.040892 34 H 4.214582 3.477196 3.752405 2.774724 2.171228 35 H 5.412607 6.286582 6.087414 5.451040 3.892282 36 H 5.901956 5.250358 2.936658 2.194569 2.702202 37 H 9.566641 7.823357 6.415623 5.675977 6.927694 38 H 11.350020 9.733109 8.013095 7.316824 8.494200 39 H 13.517259 12.015764 10.101567 9.429882 10.507097 40 H 12.401033 11.477113 9.107738 8.450217 9.110036 41 H 9.968635 9.032383 6.689926 5.972365 6.661144 42 H 3.761707 3.344231 1.088305 2.184313 2.840412 43 H 4.131965 2.785624 1.092739 2.157086 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396137 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094947 4.360542 3.052889 22 C 4.639562 5.856455 6.295900 5.646377 4.386220 23 C 6.642559 7.909168 8.526684 8.008351 6.782556 24 C 6.752972 7.920954 8.319710 7.637004 6.439660 25 C 8.075370 9.173402 9.463942 8.711348 7.570264 26 C 9.202269 10.344284 10.727633 10.034666 8.878586 27 C 10.442627 11.534221 11.834944 11.092056 9.978612 28 C 10.692503 11.688210 11.826829 10.992851 9.953051 29 C 9.744916 10.670679 10.697425 9.802553 8.809029 30 C 8.407275 9.377737 9.465509 8.596538 7.548430 31 C 12.056650 13.013621 13.096545 12.237730 11.240504 32 H 4.641052 4.687589 4.859493 4.892457 4.801110 33 H 4.056573 5.136611 6.054544 6.015299 5.108426 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991819 4.933066 4.949421 3.989619 2.741288 37 H 7.513028 8.792456 9.487111 9.030887 7.814447 38 H 9.228453 10.433305 10.947834 10.342825 9.152114 39 H 11.324746 12.444134 12.804520 12.099011 10.971894 40 H 10.164275 10.995472 10.888599 9.933174 9.026117 41 H 7.732601 8.627842 8.604496 7.674001 6.671379 42 H 4.038993 4.978475 5.062102 4.155054 2.933909 43 H 4.375097 5.592713 6.074789 5.440204 4.165003 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431131 0.000000 24 C 3.529971 2.225858 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386669 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119591 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533632 7.740335 9.778901 9.931579 11.266307 33 H 4.651153 5.261428 6.571026 7.189275 8.628369 34 H 3.915699 4.709736 6.421333 6.752927 8.134820 35 H 6.147785 7.326571 9.532286 9.297909 10.398375 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193828 4.832914 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973360 6.200637 5.911686 4.624599 3.407432 41 H 4.495459 3.787056 4.072224 2.670344 2.149415 42 H 2.683398 3.808660 5.952656 5.779443 6.967440 43 H 2.784000 3.413199 5.047716 5.265526 6.579047 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393523 13.642548 13.874008 12.882166 11.556428 33 H 9.461102 10.813768 11.393137 10.718680 9.353631 34 H 9.148377 10.440642 10.827427 9.991982 8.636358 35 H 11.667335 12.741239 12.684597 11.531452 10.340530 36 H 6.254553 7.330966 7.328893 6.238520 4.937466 37 H 2.860453 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145767 1.084399 42 H 8.143759 9.297730 9.438465 8.448352 7.164834 43 H 7.551483 8.809415 9.207810 8.434150 7.113202 31 32 33 34 35 31 C 0.000000 32 H 15.227865 0.000000 33 H 12.806251 4.164263 0.000000 34 H 12.216868 4.936858 3.590276 0.000000 35 H 13.921308 5.387878 6.996639 4.274033 0.000000 36 H 8.643765 6.717509 5.447352 4.528341 5.949414 37 H 6.571830 10.620552 7.174507 7.186273 10.484790 38 H 4.577278 12.382460 9.169816 9.049471 11.912263 39 H 2.671372 14.520690 11.519311 11.255597 13.716826 40 H 2.673219 13.234632 11.362147 10.510173 11.667937 41 H 4.593361 10.820465 8.943912 8.074969 9.457751 42 H 10.758405 4.606083 3.834446 4.500252 6.086697 43 H 10.579551 5.162436 2.767638 4.407196 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600682 2.178446 0.000000 39 H 8.330324 4.630000 2.454380 0.000000 40 H 6.568639 6.318424 4.961658 4.306689 0.000000 41 H 4.132960 4.798903 4.301615 4.960484 2.479859 42 H 2.717709 6.913248 8.291865 10.215124 8.813193 43 H 3.392463 5.855899 7.477872 9.611119 8.996564 41 42 43 41 H 0.000000 42 H 6.461432 0.000000 43 H 6.642924 1.781752 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): 0.3449982 0.0570266 0.0542945 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 2809.4438597142 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1957. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2669 2460. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001936 0.000000177 0.000000289 2 9 0.000002010 0.000000199 -0.000000757 3 9 0.000002241 -0.000000769 -0.000000299 4 8 -0.000000247 -0.000000538 0.000000546 5 1 -0.000000424 -0.000000004 0.000000182 6 7 0.000001619 -0.000002567 0.000001299 7 7 0.000003073 -0.000002356 0.000001000 8 7 0.000000486 -0.000002101 0.000000875 9 7 -0.000000645 0.000000556 -0.000000225 10 7 -0.000002468 0.000002852 -0.000001063 11 6 0.000000829 -0.000002589 0.000000840 12 6 0.000000693 -0.000002168 0.000001316 13 6 0.000000489 -0.000001646 0.000000824 14 6 0.000000385 -0.000000598 0.000000242 15 6 0.000001374 -0.000000479 -0.000000170 16 6 0.000001328 -0.000000135 -0.000000277 17 6 0.000002074 0.000000055 -0.000000557 18 6 0.000002937 -0.000000148 -0.000000851 19 6 0.000002967 -0.000000152 -0.000000807 20 6 0.000002223 -0.000000472 -0.000000246 21 6 0.000000388 -0.000000253 0.000000014 22 6 -0.000000353 0.000000160 0.000000143 23 6 -0.000001870 0.000000625 0.000000233 24 6 -0.000001654 0.000000891 -0.000000060 25 6 -0.000001735 0.000001310 -0.000000298 26 6 -0.000002622 0.000001503 -0.000000106 27 6 -0.000002842 0.000001961 -0.000000338 28 6 -0.000002098 0.000002067 -0.000000720 29 6 -0.000001173 0.000001839 -0.000000760 30 6 -0.000000978 0.000001416 -0.000000612 31 6 -0.000002289 0.000002542 -0.000000807 32 1 0.000002566 -0.000002904 0.000001002 33 1 -0.000000234 -0.000002068 0.000001349 34 1 0.000000626 -0.000000145 -0.000000137 35 1 0.000003513 0.000000182 -0.000001167 36 1 0.000000896 -0.000000158 -0.000000175 37 1 -0.000002879 0.000000798 0.000000378 38 1 -0.000003202 0.000001370 0.000000108 39 1 -0.000003547 0.000002103 -0.000000236 40 1 -0.000000613 0.000001994 -0.000001045 41 1 -0.000000272 0.000001263 -0.000000690 42 1 0.000001249 -0.000001789 0.000000712 43 1 0.000000113 -0.000001826 0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000076 Search for a local minimum. Step number 35 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 35 DE= 2.32D-11 DEPred=-1.97D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00251 0.00594 0.00686 0.00954 0.01147 Eigenvalues --- 0.01249 0.01523 0.01584 0.01657 0.01798 Eigenvalues --- 0.01804 0.01828 0.01976 0.02041 0.02046 Eigenvalues --- 0.02061 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02246 Eigenvalues --- 0.02276 0.02280 0.02388 0.02435 0.02454 Eigenvalues --- 0.02466 0.03117 0.03632 0.04645 0.05332 Eigenvalues --- 0.05444 0.05608 0.06591 0.07086 0.07499 Eigenvalues --- 0.08479 0.08567 0.09214 0.12654 0.13311 Eigenvalues --- 0.15176 0.15292 0.15859 0.15982 0.15999 Eigenvalues --- 0.16002 0.16005 0.16033 0.16048 0.16155 Eigenvalues --- 0.16410 0.17466 0.20342 0.21492 0.22124 Eigenvalues --- 0.22945 0.23164 0.23406 0.23636 0.23945 Eigenvalues --- 0.24042 0.24159 0.24625 0.24941 0.24971 Eigenvalues --- 0.25051 0.25115 0.25908 0.26089 0.26247 Eigenvalues --- 0.26773 0.30684 0.32201 0.33796 0.34058 Eigenvalues --- 0.34252 0.34659 0.34858 0.35031 0.35112 Eigenvalues --- 0.35146 0.35184 0.35281 0.35486 0.35675 Eigenvalues --- 0.35847 0.36322 0.36833 0.37808 0.39625 Eigenvalues --- 0.40462 0.41387 0.41608 0.41710 0.42318 Eigenvalues --- 0.43301 0.43704 0.44389 0.45067 0.45410 Eigenvalues --- 0.45841 0.46501 0.46673 0.46831 0.48880 Eigenvalues --- 0.49000 0.50925 0.51178 0.51524 0.52157 Eigenvalues --- 0.53100 0.54003 0.54642 0.55070 0.56129 Eigenvalues --- 0.59045 0.65774 1.22428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.37974077D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50516803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000454 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 3.37575 -0.00000 0.00000 -0.00000 -0.00000 3.37575 R2 3.19117 -0.00000 0.00000 -0.00000 -0.00000 3.19116 R3 2.55311 0.00000 0.00000 0.00000 0.00000 2.55311 R4 2.59628 -0.00000 0.00000 0.00000 0.00000 2.59628 R5 1.82749 0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.67633 -0.00000 0.00000 -0.00000 -0.00000 2.67633 R7 2.57143 -0.00000 0.00000 -0.00000 -0.00000 2.57143 R8 2.49930 0.00000 0.00000 0.00000 0.00000 2.49930 R9 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 -0.00000 0.00000 0.00000 0.00000 2.50390 R11 2.55138 -0.00000 0.00000 -0.00000 -0.00000 2.55138 R12 2.72718 0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 -0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 -0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 0.00000 0.00000 -0.00000 -0.00000 2.04361 R17 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93092 0.00000 0.00000 0.00000 0.00000 2.93092 R19 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 R20 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R21 2.94875 0.00000 0.00000 0.00000 0.00000 2.94875 R22 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R23 2.63836 -0.00000 0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62335 -0.00000 0.00000 -0.00000 -0.00000 2.62335 R26 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 0.00000 0.00000 0.00000 0.00000 2.60898 R29 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R30 2.58799 0.00000 0.00000 0.00000 0.00000 2.58799 R31 2.60767 -0.00000 0.00000 -0.00000 -0.00000 2.60767 R32 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.76891 -0.00000 0.00000 0.00000 0.00000 2.76891 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65210 -0.00000 0.00000 0.00000 0.00000 2.65210 R38 2.61658 -0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65341 -0.00000 0.00000 -0.00000 -0.00000 2.65341 R43 2.69212 0.00000 0.00000 -0.00000 -0.00000 2.69212 R44 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R45 2.04959 0.00000 0.00000 -0.00000 -0.00000 2.04959 R46 2.04922 0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.54885 -0.00000 0.00000 -0.00000 -0.00000 1.54885 A2 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A3 1.78271 0.00000 0.00000 -0.00000 -0.00000 1.78271 A4 1.77509 0.00000 0.00000 0.00000 0.00000 1.77509 A5 1.91583 -0.00000 0.00000 -0.00000 -0.00000 1.91583 A6 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A7 2.25362 0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 -0.00000 0.00000 -0.00000 -0.00000 1.95257 A9 2.02152 -0.00000 0.00000 -0.00000 -0.00000 2.02152 A10 2.14705 0.00000 0.00000 -0.00000 -0.00000 2.14705 A11 2.11456 0.00000 0.00000 -0.00000 -0.00000 2.11456 A12 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A13 2.21879 0.00000 0.00000 0.00000 0.00000 2.21879 A14 2.13489 -0.00000 0.00000 -0.00000 -0.00000 2.13489 A15 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A16 1.88179 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A17 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A18 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A19 1.88681 0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 -0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 0.00000 0.00000 0.00000 0.00000 1.94330 A23 1.95909 -0.00000 0.00000 -0.00000 -0.00000 1.95909 A24 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A25 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A26 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A27 2.08979 -0.00000 0.00000 -0.00000 -0.00000 2.08979 A28 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A29 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 A30 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A31 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A32 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A33 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A34 2.08693 -0.00000 0.00000 0.00000 0.00000 2.08693 A35 2.12920 0.00000 0.00000 0.00000 0.00000 2.12920 A36 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 A37 2.06962 0.00000 0.00000 -0.00000 -0.00000 2.06962 A38 2.14910 -0.00000 0.00000 -0.00000 -0.00000 2.14910 A39 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A40 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 A41 2.09599 -0.00000 0.00000 -0.00000 -0.00000 2.09599 A42 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A43 2.23311 -0.00000 0.00000 -0.00000 -0.00000 2.23311 A44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A45 2.00709 0.00000 0.00000 0.00000 0.00000 2.00709 A46 1.96760 0.00000 0.00000 0.00000 0.00000 1.96760 A47 2.18608 -0.00000 0.00000 -0.00000 -0.00000 2.18608 A48 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 A49 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A50 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A51 2.23214 0.00000 0.00000 0.00000 0.00000 2.23214 A52 2.00276 -0.00000 0.00000 -0.00000 -0.00000 2.00276 A53 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A54 2.18108 0.00000 0.00000 -0.00000 -0.00000 2.18108 A55 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A56 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A57 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A58 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A59 2.10386 0.00000 0.00000 0.00000 0.00000 2.10386 A60 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A61 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A62 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A63 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A64 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A65 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A67 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A71 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A74 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 -0.01465 -0.00000 0.00000 -0.00001 -0.00001 -0.01466 D2 3.06943 -0.00000 0.00000 -0.00000 -0.00000 3.06943 D3 0.00539 0.00000 0.00000 0.00001 0.00001 0.00539 D4 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D5 -2.98256 -0.00000 0.00000 -0.00000 -0.00000 -2.98256 D6 -0.93803 -0.00000 0.00000 -0.00000 -0.00000 -0.93803 D7 1.21066 -0.00000 0.00000 -0.00000 -0.00000 1.21066 D8 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0.05399 D81 0.06361 -0.00000 0.00000 -0.00000 -0.00000 0.06361 D82 -3.08100 -0.00000 0.00000 -0.00000 -0.00000 -3.08100 D83 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D84 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D87 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D88 0.00159 0.00000 0.00000 0.00000 0.00000 0.00160 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D91 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D93 3.13534 -0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00418 -0.00000 0.00000 0.00000 0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D96 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D100 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.722234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174855 5.357613 7.774962 2 9 0 0.039609 7.368132 1.069590 3 9 0 2.828312 10.167436 4.825081 4 8 0 2.568636 5.935590 5.052017 5 1 0 1.619176 5.751970 5.047413 6 7 0 4.947065 6.167921 1.653120 7 7 0 4.799590 8.214661 2.636586 8 7 0 4.641190 7.222417 3.555814 9 7 0 1.772406 7.738698 8.786446 10 7 0 0.084542 9.096538 16.080129 11 6 0 4.982948 7.521866 1.522109 12 6 0 4.720427 6.019618 2.947661 13 6 0 4.278864 7.531953 4.918029 14 6 0 2.759085 7.335059 5.156841 15 6 0 1.972236 8.099949 4.047473 16 6 0 1.290814 7.382802 3.062269 17 6 0 0.697463 8.074378 2.014987 18 6 0 0.725165 9.468178 1.939161 19 6 0 1.427211 10.161286 2.904991 20 6 0 2.045514 9.486980 3.924085 21 6 0 2.369540 7.854640 6.483500 22 6 0 2.085675 7.135573 7.626544 23 6 0 1.805847 5.513284 9.415474 24 6 0 1.625905 6.854770 9.786220 25 6 0 1.295624 7.315511 11.137358 26 6 0 1.203361 6.420592 12.213677 27 6 0 0.891792 6.872697 13.484795 28 6 0 0.666041 8.240709 13.701974 29 6 0 0.757018 9.144982 12.631658 30 6 0 1.069207 8.681610 11.365659 31 6 0 0.346538 8.710746 15.008304 32 1 0 5.158813 8.018012 0.577440 33 1 0 4.610645 5.090837 3.488152 34 1 0 1.256597 6.300146 3.066248 35 1 0 0.164398 9.958027 1.144177 36 1 0 2.316751 8.932613 6.594998 37 1 0 1.725471 4.634653 10.041117 38 1 0 1.380371 5.360354 12.065936 39 1 0 0.823311 6.175946 14.312816 40 1 0 0.582286 10.201759 12.802085 41 1 0 1.142086 9.372497 10.533021 42 1 0 4.564309 8.564044 5.112241 43 1 0 4.818308 6.868950 5.598841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318707 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811325 4.930302 4.245875 0.000000 5 H 2.811374 4.574941 4.583424 0.967064 0.000000 6 N 6.768951 5.085680 5.526895 4.154925 4.771696 7 N 6.438545 5.082273 3.533946 4.000704 4.689559 8 N 5.230824 5.232312 3.683843 2.861822 3.676908 9 N 2.618134 7.917687 4.765093 4.222693 4.236854 10 N 9.344772 15.109788 11.634054 11.738040 11.630223 11 C 7.188014 4.966388 4.748802 4.561296 5.184135 12 C 5.497365 5.220700 4.930436 3.010910 3.754777 13 C 4.161331 5.727879 3.009735 2.343333 3.202971 14 C 3.332593 4.909406 2.852580 1.416253 1.953852 15 C 4.632023 3.624692 2.368975 2.459523 2.576341 16 C 5.205036 2.352976 3.636700 2.772427 2.590025 17 C 6.537645 1.351048 4.100980 4.159237 3.929215 18 C 7.283881 2.374096 3.638780 5.056426 4.926529 19 C 6.881196 3.618817 2.376945 4.875354 4.906005 20 C 5.647801 4.081827 1.373894 3.762746 3.923509 21 C 2.817964 5.914025 2.882681 2.402402 2.654546 22 C 1.786371 6.872707 4.194269 2.881215 2.963764 23 C 1.688692 8.730054 6.616515 4.449713 4.378559 24 C 2.566707 8.874656 6.085428 4.913890 4.865440 25 C 3.988999 10.145949 7.094183 6.368368 6.295775 26 C 4.666467 11.244680 8.442195 7.306748 7.209390 27 C 6.045156 12.454275 9.465519 8.648799 8.542513 28 C 6.761525 12.677970 9.337393 9.151786 9.055590 29 C 6.319962 11.719782 8.141150 8.428115 8.353241 30 C 5.016424 10.430452 6.934067 7.046346 6.986093 31 C 8.179699 14.006590 10.582021 10.571985 10.468683 32 H 8.233229 5.183705 5.300350 5.573809 6.135522 33 H 4.937711 5.650653 5.544000 2.707228 3.437627 34 H 4.889126 2.570661 4.529869 2.407826 2.087336 35 H 8.317034 2.593972 4.548554 6.101769 5.919674 36 H 3.767369 6.177629 2.217901 3.380293 3.605290 37 H 2.420759 9.529026 7.683422 5.224412 5.118279 38 H 4.363905 11.258260 8.811046 7.137081 7.033495 39 H 6.726059 13.319855 10.486617 9.426894 9.309182 40 H 7.160585 12.082027 8.287243 9.066936 9.000595 41 H 4.979236 9.735988 6.004654 6.624861 6.589972 42 H 4.804245 6.184347 2.380549 3.300774 4.072563 43 H 3.742658 6.602973 3.929224 2.496237 3.433098 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964304 6.871038 5.987986 0.000000 10 N 15.503532 14.273690 13.458597 7.608577 0.000000 11 C 1.360742 1.325008 2.083848 7.945136 15.440529 12 C 1.322571 2.218389 1.350131 6.762948 14.262559 13 C 3.600931 2.437668 1.443164 4.614079 12.026336 14 C 4.292496 3.359917 2.473518 3.782921 11.383067 15 C 4.279634 3.161913 2.852211 4.756920 12.220531 16 C 4.102415 3.631074 3.390328 5.755414 13.185472 17 C 4.671685 4.151326 4.318907 6.864461 14.115548 18 C 5.366373 4.319565 4.795024 7.139546 14.160349 19 C 5.468411 3.903118 4.403428 6.370212 13.286110 20 C 4.959076 3.295661 3.464304 5.174324 12.319386 21 C 5.728981 4.564373 3.759181 2.381926 9.942777 22 C 6.693705 5.781820 4.807186 1.344347 8.905786 23 C 8.399401 7.887538 6.730225 2.312847 7.760169 24 C 8.811877 7.939701 6.931455 1.342512 6.856720 25 C 10.227450 9.238472 8.287417 2.435815 5.391639 26 C 11.207342 10.386155 9.349876 3.715795 4.833415 27 C 12.527189 11.608419 10.619084 4.857975 3.511821 28 C 12.953706 11.812269 10.944555 5.063445 2.593493 29 C 12.122198 10.821708 10.057535 4.218330 3.513762 30 C 10.755920 9.504236 8.711026 2.834769 4.834042 31 C 14.352413 13.158084 12.321473 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884455 16.347624 33 H 2.154212 3.243322 2.132872 6.568004 13.967431 34 H 3.953981 4.050034 3.541994 5.920823 13.362434 35 H 6.123547 5.172196 5.774185 8.118829 14.960990 36 H 6.243735 4.727469 4.190993 2.554249 9.745632 37 H 9.115265 8.780304 7.566842 3.348357 7.685749 38 H 11.036312 10.428363 9.301741 4.070045 5.634891 39 H 13.314403 12.502060 11.462304 5.820975 3.492711 40 H 12.634182 11.183540 10.528281 4.858849 3.494973 41 H 10.178399 8.779044 8.096172 2.473283 5.653756 42 H 4.225331 2.511233 2.056292 4.687825 11.859445 43 H 4.009580 3.253651 2.080930 4.493863 11.714440 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265177 3.233840 1.550976 0.000000 15 C 3.971906 3.618000 2.530024 1.560412 0.000000 16 C 4.002909 3.692378 3.520587 2.558385 1.396160 17 C 4.348974 4.612609 4.642015 3.829899 2.399312 18 C 4.700083 5.373245 5.025076 4.363541 2.805747 19 C 4.639199 5.291551 4.370084 3.851269 2.418972 20 C 4.273135 4.486777 3.130160 2.580627 1.394435 21 C 5.617476 4.625595 2.490049 1.477070 2.480374 22 C 6.768126 5.484452 3.507599 2.567627 3.708454 23 C 8.742630 7.112226 5.515239 4.729005 5.961036 24 C 8.944847 7.552446 5.585343 4.790191 5.882485 25 C 10.300094 8.971050 6.901204 6.157002 7.165166 26 C 11.393318 9.919152 7.995019 7.283918 8.372472 27 C 12.659575 11.243548 9.235603 8.547244 9.577919 28 C 12.942238 11.705833 9.524312 8.844226 9.743476 29 C 11.996461 10.920454 8.631648 7.947137 8.732530 30 C 10.656352 9.554072 7.293527 6.574063 7.396596 31 C 14.310388 13.108478 10.893411 10.235440 11.097557 32 H 1.081430 3.131088 4.455477 5.214981 4.711913 33 H 3.148624 1.080192 2.848451 3.354002 4.040891 34 H 4.214576 3.477194 3.752404 2.774724 2.171228 35 H 5.412591 6.286575 6.087415 5.451040 3.892282 36 H 5.901950 5.250358 2.936658 2.194569 2.702203 37 H 9.566642 7.823362 6.415621 5.675976 6.927693 38 H 11.350021 9.733115 8.013094 7.316823 8.494199 39 H 13.517258 12.015769 10.101566 9.429881 10.507097 40 H 12.401029 11.477116 9.107738 8.450218 9.110038 41 H 9.968631 9.032387 6.689927 5.972366 6.661145 42 H 3.761707 3.344231 1.088305 2.184313 2.840415 43 H 4.131966 2.785623 1.092739 2.157086 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094948 4.360542 3.052889 22 C 4.639561 5.856454 6.295900 5.646377 4.386220 23 C 6.642558 7.909167 8.526683 8.008351 6.782555 24 C 6.752971 7.920954 8.319710 7.637005 6.439660 25 C 8.075370 9.173403 9.463943 8.711349 7.570265 26 C 9.202270 10.344284 10.727634 10.034667 8.878586 27 C 10.442628 11.534222 11.834946 11.092057 9.978613 28 C 10.692505 11.688212 11.826831 10.992854 9.953052 29 C 9.744918 10.670682 10.697428 9.802555 8.809030 30 C 8.407276 9.377739 9.465512 8.596540 7.548431 31 C 12.056652 13.013624 13.096548 12.237733 11.240506 32 H 4.641043 4.687575 4.859475 4.892440 4.801097 33 H 4.056569 5.136606 6.054539 6.015295 5.108425 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991821 4.933068 4.949423 3.989620 2.741289 37 H 7.513026 8.792455 9.487110 9.030887 7.814447 38 H 9.228452 10.433305 10.947834 10.342826 9.152114 39 H 11.324746 12.444134 12.804521 12.099013 10.971894 40 H 10.164278 10.995476 10.888603 9.933177 9.026119 41 H 7.732603 8.627845 8.604499 7.674004 6.671381 42 H 4.038996 4.978479 5.062107 4.155060 2.933915 43 H 4.375095 5.592712 6.074789 5.440206 4.165006 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431131 0.000000 24 C 3.529971 2.225857 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386669 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119592 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533627 7.740332 9.778901 9.931576 11.266304 33 H 4.651158 5.261436 6.571035 7.189283 8.628377 34 H 3.915700 4.709735 6.421332 6.752927 8.134820 35 H 6.147785 7.326570 9.532285 9.297909 10.398376 36 H 1.085009 2.084906 4.461829 3.870219 4.928565 37 H 4.841464 3.494927 1.081610 2.236919 2.928056 38 H 6.193828 4.832914 2.688747 2.736909 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973361 6.200637 5.911686 4.624599 3.407432 41 H 4.495459 3.787057 4.072225 2.670344 2.149415 42 H 2.683397 3.808658 5.952652 5.779439 6.967436 43 H 2.784003 3.413203 5.047717 5.265528 6.579049 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713753 32 H 12.393521 13.642545 13.874004 12.882160 11.556423 33 H 9.461111 10.813776 11.393145 10.718687 9.353638 34 H 9.148377 10.440642 10.827428 9.991984 8.636360 35 H 11.667336 12.741241 12.684601 11.531456 10.340533 36 H 6.254554 7.330966 7.328894 6.238521 4.937466 37 H 2.860454 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412410 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145767 1.084399 42 H 8.143755 9.297725 9.438461 8.448349 7.164830 43 H 7.551485 8.809416 9.207812 8.434153 7.113205 31 32 33 34 35 31 C 0.000000 32 H 15.227860 0.000000 33 H 12.806258 4.164263 0.000000 34 H 12.216870 4.936853 3.590274 0.000000 35 H 13.921312 5.387859 6.996633 4.274033 0.000000 36 H 8.643766 6.717501 5.447355 4.528342 5.949416 37 H 6.571830 10.620553 7.174516 7.186272 10.484789 38 H 4.577278 12.382460 9.169824 9.049470 11.912263 39 H 2.671372 14.520687 11.519319 11.255597 13.716828 40 H 2.673219 13.234625 11.362154 10.510176 11.667942 41 H 4.593361 10.820459 8.943919 8.074971 9.457755 42 H 10.758401 4.606084 3.834446 4.500253 6.086702 43 H 10.579553 5.162437 2.767637 4.407193 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600682 2.178446 0.000000 39 H 8.330324 4.630000 2.454380 0.000000 40 H 6.568640 6.318424 4.961658 4.306689 0.000000 41 H 4.132961 4.798903 4.301615 4.960484 2.479859 42 H 2.717707 6.913243 8.291861 10.215119 8.813190 43 H 3.392465 5.855898 7.477873 9.611120 8.996568 41 42 43 41 H 0.000000 42 H 6.461429 0.000000 43 H 6.642928 1.781751 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): 0.3449987 0.0570266 0.0542945 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 2809.4439990689 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000002 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2852. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2852. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1100 491. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001352 0.000000194 0.000000424 2 9 0.000001981 0.000000192 -0.000000780 3 9 0.000002187 -0.000000934 -0.000000351 4 8 -0.000000237 -0.000000578 0.000000309 5 1 -0.000000460 0.000000008 0.000000075 6 7 0.000000542 -0.000002558 0.000001168 7 7 0.000000884 -0.000002303 0.000000640 8 7 0.000001588 -0.000002108 0.000000998 9 7 -0.000000487 0.000000628 -0.000000238 10 7 -0.000002466 0.000002857 -0.000001049 11 6 0.000002953 -0.000002645 0.000001271 12 6 0.000000384 -0.000002176 0.000001248 13 6 0.000000654 -0.000001599 0.000000862 14 6 0.000000505 -0.000000610 0.000000325 15 6 0.000001325 -0.000000262 -0.000000248 16 6 0.000001341 -0.000000172 -0.000000178 17 6 0.000002086 0.000000056 -0.000000602 18 6 0.000002984 0.000000031 -0.000000839 19 6 0.000002945 -0.000000506 -0.000000740 20 6 0.000002369 -0.000000374 -0.000000183 21 6 0.000000332 -0.000000198 -0.000000042 22 6 -0.000000740 0.000000170 -0.000000014 23 6 -0.000002400 0.000000586 0.000000237 24 6 -0.000001369 0.000000861 0.000000058 25 6 -0.000001710 0.000001323 -0.000000274 26 6 -0.000002638 0.000001522 -0.000000114 27 6 -0.000002837 0.000001987 -0.000000338 28 6 -0.000002100 0.000002091 -0.000000692 29 6 -0.000001181 0.000001806 -0.000000743 30 6 -0.000000985 0.000001392 -0.000000624 31 6 -0.000002294 0.000002533 -0.000000829 32 1 0.000002591 -0.000002896 0.000000996 33 1 -0.000000214 -0.000002109 0.000001363 34 1 0.000000627 -0.000000171 -0.000000128 35 1 0.000003501 0.000000169 -0.000001163 36 1 0.000000932 -0.000000148 -0.000000159 37 1 -0.000002916 0.000000749 0.000000423 38 1 -0.000003199 0.000001337 0.000000087 39 1 -0.000003548 0.000002099 -0.000000223 40 1 -0.000000613 0.000002002 -0.000001041 41 1 -0.000000265 0.000001269 -0.000000716 42 1 0.000001246 -0.000001695 0.000000699 43 1 0.000000054 -0.000001820 0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000078 Search for a local minimum. Step number 36 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 36 DE= -4.14D-11 DEPred=-1.72D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00251 0.00583 0.00698 0.00954 0.01144 Eigenvalues --- 0.01244 0.01523 0.01582 0.01670 0.01799 Eigenvalues --- 0.01805 0.01828 0.01977 0.02040 0.02046 Eigenvalues --- 0.02059 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02246 Eigenvalues --- 0.02275 0.02287 0.02389 0.02434 0.02454 Eigenvalues --- 0.02466 0.03121 0.03665 0.04644 0.05330 Eigenvalues --- 0.05464 0.05628 0.06591 0.07092 0.07501 Eigenvalues --- 0.08490 0.08568 0.09200 0.12645 0.13343 Eigenvalues --- 0.15182 0.15298 0.15861 0.15982 0.15998 Eigenvalues --- 0.16002 0.16005 0.16033 0.16046 0.16155 Eigenvalues --- 0.16404 0.17498 0.20338 0.21492 0.22124 Eigenvalues --- 0.22935 0.23158 0.23400 0.23630 0.23949 Eigenvalues --- 0.24043 0.24163 0.24631 0.24939 0.24969 Eigenvalues --- 0.25050 0.25116 0.25907 0.26090 0.26264 Eigenvalues --- 0.26789 0.30764 0.32198 0.33807 0.34077 Eigenvalues --- 0.34259 0.34667 0.34858 0.35032 0.35112 Eigenvalues --- 0.35145 0.35184 0.35281 0.35486 0.35674 Eigenvalues --- 0.35855 0.36308 0.36879 0.37799 0.39641 Eigenvalues --- 0.40431 0.41352 0.41607 0.41776 0.42317 Eigenvalues --- 0.43266 0.43699 0.44400 0.45094 0.45412 Eigenvalues --- 0.45846 0.46501 0.46673 0.46857 0.48854 Eigenvalues --- 0.49004 0.50931 0.51172 0.51629 0.52256 Eigenvalues --- 0.53105 0.53999 0.54626 0.55100 0.56125 Eigenvalues --- 0.59043 0.65784 1.22425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.22048722D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50854746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000367 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 3.37575 0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19116 0.00000 0.00000 0.00000 0.00000 3.19117 R3 2.55311 0.00000 0.00000 0.00000 0.00000 2.55311 R4 2.59628 -0.00000 0.00000 -0.00000 -0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 0.00000 0.00000 -0.00000 -0.00000 2.67633 R7 2.57143 -0.00000 0.00000 -0.00000 -0.00000 2.57143 R8 2.49930 0.00000 0.00000 -0.00000 -0.00000 2.49930 R9 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 -0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72718 0.00000 0.00000 -0.00000 -0.00000 2.72718 R13 2.54045 0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R17 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R18 2.93092 -0.00000 0.00000 -0.00000 -0.00000 2.93092 R19 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 -0.00000 0.00000 -0.00000 -0.00000 2.94875 R22 2.79126 0.00000 0.00000 -0.00000 -0.00000 2.79126 R23 2.63836 -0.00000 0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R25 2.62335 0.00000 0.00000 0.00000 0.00000 2.62335 R26 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R27 2.63832 -0.00000 0.00000 0.00000 0.00000 2.63832 R28 2.60898 -0.00000 0.00000 -0.00000 -0.00000 2.60898 R29 2.05834 0.00000 0.00000 -0.00000 -0.00000 2.05834 R30 2.58799 -0.00000 0.00000 -0.00000 -0.00000 2.58799 R31 2.60767 0.00000 0.00000 0.00000 0.00000 2.60767 R32 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.76891 0.00000 0.00000 0.00000 0.00000 2.76891 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R38 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65341 -0.00000 0.00000 -0.00000 -0.00000 2.65341 R43 2.69212 0.00000 0.00000 -0.00000 -0.00000 2.69212 R44 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R45 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54885 0.00000 0.00000 0.00000 0.00000 1.54885 A2 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A3 1.78271 0.00000 0.00000 -0.00000 -0.00000 1.78271 A4 1.77509 -0.00000 0.00000 -0.00000 -0.00000 1.77509 A5 1.91583 0.00000 0.00000 -0.00000 -0.00000 1.91583 A6 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 -0.00000 0.00000 -0.00000 -0.00000 2.25362 A8 1.95257 0.00000 0.00000 0.00000 0.00000 1.95257 A9 2.02152 0.00000 0.00000 0.00000 0.00000 2.02152 A10 2.14705 -0.00000 0.00000 0.00000 0.00000 2.14705 A11 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A12 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 0.00000 0.00000 -0.00000 -0.00000 2.21879 A14 2.13489 0.00000 0.00000 0.00000 0.00000 2.13489 A15 1.94349 -0.00000 0.00000 -0.00000 -0.00000 1.94349 A16 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A17 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A18 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A19 1.88681 0.00000 0.00000 -0.00000 -0.00000 1.88681 A20 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A21 1.81916 -0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 -0.00000 0.00000 -0.00000 -0.00000 1.94330 A23 1.95909 0.00000 0.00000 0.00000 0.00000 1.95909 A24 1.89908 0.00000 0.00000 -0.00000 -0.00000 1.89908 A25 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A26 1.91042 0.00000 0.00000 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2.09211 A64 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A65 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A67 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A71 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 A74 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D2 3.06943 0.00000 0.00000 0.00000 0.00000 3.06943 D3 0.00539 -0.00000 0.00000 -0.00001 -0.00001 0.00539 D4 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D5 -2.98256 0.00000 0.00000 0.00000 0.00000 -2.98256 D6 -0.93803 0.00000 0.00000 0.00000 0.00000 -0.93803 D7 1.21066 0.00000 0.00000 0.00000 0.00000 1.21066 D8 0.00316 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.08100 D83 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D84 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D87 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D88 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14024 0.00000 0.00000 -0.00000 -0.00000 3.14024 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D93 3.13534 0.00000 0.00000 -0.00000 -0.00000 3.13534 D94 -0.00418 0.00000 0.00000 -0.00000 -0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D96 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D100 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.445691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174863 5.357613 7.774964 2 9 0 0.039605 7.368137 1.069591 3 9 0 2.828312 10.167436 4.825082 4 8 0 2.568637 5.935591 5.052014 5 1 0 1.619176 5.751971 5.047408 6 7 0 4.947067 6.167915 1.653123 7 7 0 4.799585 8.214658 2.636582 8 7 0 4.641189 7.222416 3.555813 9 7 0 1.772408 7.738697 8.786446 10 7 0 0.084539 9.096538 16.080128 11 6 0 4.982955 7.521859 1.522109 12 6 0 4.720427 6.019615 2.947664 13 6 0 4.278863 7.531956 4.918027 14 6 0 2.759085 7.335060 5.156840 15 6 0 1.972234 8.099951 4.047474 16 6 0 1.290812 7.382804 3.062269 17 6 0 0.697460 8.074381 2.014988 18 6 0 0.725163 9.468182 1.939163 19 6 0 1.427209 10.161288 2.904993 20 6 0 2.045513 9.486981 3.924087 21 6 0 2.369540 7.854640 6.483500 22 6 0 2.085677 7.135572 7.626544 23 6 0 1.805849 5.513283 9.415475 24 6 0 1.625907 6.854769 9.786220 25 6 0 1.295626 7.315511 11.137358 26 6 0 1.203363 6.420592 12.213677 27 6 0 0.891792 6.872697 13.484795 28 6 0 0.666040 8.240709 13.701973 29 6 0 0.757016 9.144982 12.631657 30 6 0 1.069207 8.681610 11.365658 31 6 0 0.346536 8.710746 15.008303 32 1 0 5.158822 8.018003 0.577439 33 1 0 4.610644 5.090836 3.488157 34 1 0 1.256595 6.300148 3.066247 35 1 0 0.164395 9.958032 1.144180 36 1 0 2.316749 8.932612 6.594998 37 1 0 1.725473 4.634652 10.041117 38 1 0 1.380374 5.360354 12.065936 39 1 0 0.823312 6.175946 14.312817 40 1 0 0.582283 10.201758 12.802083 41 1 0 1.142085 9.372496 10.533020 42 1 0 4.564307 8.564047 5.112237 43 1 0 4.818308 6.868955 5.598841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318713 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811329 4.930302 4.245874 0.000000 5 H 2.811382 4.574939 4.583423 0.967064 0.000000 6 N 6.768946 5.085688 5.526899 4.154920 4.771691 7 N 6.438543 5.082269 3.533948 4.000698 4.689553 8 N 5.230821 5.232314 3.683844 2.861819 3.676904 9 N 2.618134 7.917687 4.765092 4.222695 4.236858 10 N 9.344772 15.109785 11.634052 11.738042 11.630226 11 C 7.188013 4.966398 4.748810 4.561294 5.184134 12 C 5.497359 5.220705 4.930437 3.010905 3.754772 13 C 4.161330 5.727879 3.009733 2.343333 3.202970 14 C 3.332594 4.909406 2.852579 1.416253 1.953852 15 C 4.632025 3.624692 2.368974 2.459523 2.576340 16 C 5.205040 2.352977 3.636700 2.772426 2.590023 17 C 6.537650 1.351048 4.100980 4.159237 3.929214 18 C 7.283885 2.374097 3.638780 5.056425 4.926527 19 C 6.881199 3.618817 2.376945 4.875353 4.906003 20 C 5.647802 4.081827 1.373894 3.762746 3.923508 21 C 2.817964 5.914025 2.882681 2.402403 2.654547 22 C 1.786371 6.872708 4.194269 2.881217 2.963767 23 C 1.688692 8.730056 6.616515 4.449717 4.378564 24 C 2.566707 8.874656 6.085428 4.913892 4.865445 25 C 3.988999 10.145949 7.094182 6.368371 6.295778 26 C 4.666467 11.244680 8.442194 7.306752 7.209395 27 C 6.045157 12.454275 9.465518 8.648802 8.542518 28 C 6.761526 12.677968 9.337392 9.151789 9.055594 29 C 6.319962 11.719780 8.141148 8.428117 8.353244 30 C 5.016424 10.430450 6.934065 7.046347 6.986096 31 C 8.179699 14.006588 10.582020 10.571987 10.468686 32 H 8.233229 5.183716 5.300360 5.573807 6.135521 33 H 4.937703 5.650659 5.544000 2.707222 3.437621 34 H 4.889131 2.570661 4.529868 2.407826 2.087334 35 H 8.317039 2.593972 4.548554 6.101768 5.919673 36 H 3.767369 6.177628 2.217902 3.380294 3.605291 37 H 2.420759 9.529028 7.683422 5.224416 5.118284 38 H 4.363905 11.258262 8.811046 7.137084 7.033500 39 H 6.726060 13.319855 10.486616 9.426898 9.309186 40 H 7.160585 12.082023 8.287241 9.066938 9.000597 41 H 4.979236 9.735985 6.004652 6.624862 6.589974 42 H 4.804246 6.184344 2.380545 3.300774 4.072563 43 H 3.742655 6.602976 3.929219 2.496239 3.433100 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964302 6.871038 5.987985 0.000000 10 N 15.503531 14.273692 13.458598 7.608577 0.000000 11 C 1.360742 1.325008 2.083848 7.945138 15.440531 12 C 1.322571 2.218389 1.350131 6.762945 14.262556 13 C 3.600931 2.437668 1.443164 4.614078 12.026336 14 C 4.292496 3.359915 2.473518 3.782921 11.383067 15 C 4.279639 3.161911 2.852213 4.756920 12.220530 16 C 4.102420 3.631071 3.390330 5.755414 13.185470 17 C 4.671693 4.151323 4.318910 6.864461 14.115546 18 C 5.366382 4.319563 4.795027 7.139546 14.160346 19 C 5.468419 3.903118 4.403430 6.370211 13.286107 20 C 4.959082 3.295662 3.464306 5.174323 12.319383 21 C 5.728981 4.564374 3.759181 2.381925 9.942777 22 C 6.693703 5.781820 4.807185 1.344347 8.905786 23 C 8.399398 7.887539 6.730224 2.312847 7.760169 24 C 8.811875 7.939701 6.931454 1.342513 6.856721 25 C 10.227448 9.238473 8.287416 2.435815 5.391639 26 C 11.207340 10.386156 9.349876 3.715795 4.833415 27 C 12.527187 11.608420 10.619084 4.857975 3.511821 28 C 12.953704 11.812271 10.944555 5.063445 2.593493 29 C 12.122197 10.821709 10.057534 4.218330 3.513762 30 C 10.755919 9.504237 8.711026 2.834769 4.834042 31 C 14.352411 13.158086 12.321473 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884459 16.347628 33 H 2.154212 3.243322 2.132872 6.567999 13.967426 34 H 3.953984 4.050029 3.541995 5.920824 13.362432 35 H 6.123557 5.172194 5.774188 8.118829 14.960986 36 H 6.243737 4.727471 4.190994 2.554248 9.745631 37 H 9.115262 8.780305 7.566842 3.348358 7.685749 38 H 11.036309 10.428364 9.301741 4.070045 5.634891 39 H 13.314400 12.502062 11.462304 5.820975 3.492711 40 H 12.634181 11.183542 10.528281 4.858849 3.494973 41 H 10.178398 8.779045 8.096171 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687826 11.859448 43 H 4.009579 3.253651 2.080930 4.493860 11.714438 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265180 3.233839 1.550975 0.000000 15 C 3.971913 3.618002 2.530023 1.560412 0.000000 16 C 4.002918 3.692381 3.520587 2.558385 1.396160 17 C 4.348985 4.612614 4.642015 3.829899 2.399312 18 C 4.700096 5.373250 5.025076 4.363541 2.805747 19 C 4.639211 5.291555 4.370082 3.851269 2.418972 20 C 4.273145 4.486780 3.130159 2.580626 1.394435 21 C 5.617480 4.625594 2.490049 1.477070 2.480373 22 C 6.768128 5.484449 3.507598 2.567627 3.708455 23 C 8.742631 7.112222 5.515240 4.729006 5.961038 24 C 8.944848 7.552442 5.585343 4.790191 5.882485 25 C 10.300096 8.971047 6.901204 6.157003 7.165166 26 C 11.393320 9.919149 7.995020 7.283919 8.372472 27 C 12.659576 11.243545 9.235604 8.547245 9.577919 28 C 12.942240 11.705830 9.524312 8.844226 9.743475 29 C 11.996464 10.920451 8.631648 7.947137 8.732528 30 C 10.656355 9.554069 7.293527 6.574063 7.396594 31 C 14.310390 13.108475 10.893411 10.235440 11.097556 32 H 1.081430 3.131088 4.455477 5.214985 4.711921 33 H 3.148624 1.080192 2.848451 3.353999 4.040892 34 H 4.214582 3.477196 3.752405 2.774724 2.171228 35 H 5.412604 6.286581 6.087414 5.451040 3.892282 36 H 5.901955 5.250358 2.936658 2.194569 2.702202 37 H 9.566643 7.823359 6.415623 5.675978 6.927694 38 H 11.350021 9.733112 8.013095 7.316824 8.494200 39 H 13.517260 12.015766 10.101567 9.429882 10.507097 40 H 12.401032 11.477113 9.107738 8.450217 9.110036 41 H 9.968633 9.032384 6.689926 5.972365 6.661143 42 H 3.761707 3.344231 1.088305 2.184314 2.840413 43 H 4.131965 2.785623 1.092739 2.157086 3.467309 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396137 0.000000 19 C 2.786271 2.383237 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094947 4.360541 3.052889 22 C 4.639562 5.856455 6.295900 5.646377 4.386220 23 C 6.642559 7.909169 8.526684 8.008351 6.782556 24 C 6.752972 7.920954 8.319710 7.637004 6.439660 25 C 8.075370 9.173402 9.463942 8.711348 7.570264 26 C 9.202270 10.344284 10.727634 10.034666 8.878585 27 C 10.442627 11.534222 11.834945 11.092056 9.978612 28 C 10.692504 11.688210 11.826829 10.992851 9.953050 29 C 9.744916 10.670679 10.697425 9.802552 8.809028 30 C 8.407275 9.377737 9.465509 8.596538 7.548429 31 C 12.056650 13.013621 13.096545 12.237730 11.240503 32 H 4.641052 4.687587 4.859490 4.892455 4.801108 33 H 4.056573 5.136611 6.054543 6.015298 5.108427 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389451 36 H 3.991820 4.933066 4.949422 3.989619 2.741288 37 H 7.513028 8.792456 9.487112 9.030888 7.814447 38 H 9.228453 10.433306 10.947835 10.342825 9.152113 39 H 11.324746 12.444134 12.804521 12.099011 10.971893 40 H 10.164275 10.995473 10.888599 9.933173 9.026116 41 H 7.732601 8.627842 8.604496 7.674001 6.671378 42 H 4.038994 4.978476 5.062103 4.155055 2.933911 43 H 4.375096 5.592713 6.074789 5.440204 4.165004 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431132 0.000000 24 C 3.529971 2.225858 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725619 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386670 3.770769 2.422731 28 C 7.426797 6.336208 5.206927 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119591 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533631 7.740335 9.778902 9.931579 11.266307 33 H 4.651154 5.261430 6.571029 7.189277 8.628371 34 H 3.915700 4.709736 6.421334 6.752928 8.134820 35 H 6.147785 7.326571 9.532287 9.297910 10.398375 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193828 4.832914 2.688747 2.736909 2.166121 39 H 8.155185 6.871732 5.038696 4.647046 3.406645 40 H 6.973360 6.200637 5.911686 4.624599 3.407432 41 H 4.495459 3.787056 4.072224 2.670344 2.149415 42 H 2.683398 3.808659 5.952656 5.779442 6.967438 43 H 2.784001 3.413200 5.047717 5.265526 6.579047 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393523 13.642548 13.874008 12.882164 11.556427 33 H 9.461105 10.813771 11.393139 10.718682 9.353633 34 H 9.148378 10.440643 10.827428 9.991983 8.636359 35 H 11.667335 12.741239 12.684598 11.531452 10.340530 36 H 6.254553 7.330966 7.328893 6.238519 4.937465 37 H 2.860454 4.190797 5.246705 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145768 1.084399 42 H 8.143758 9.297729 9.438464 8.448351 7.164832 43 H 7.551484 8.809416 9.207811 8.434150 7.113203 31 32 33 34 35 31 C 0.000000 32 H 15.227864 0.000000 33 H 12.806253 4.164263 0.000000 34 H 12.216869 4.936858 3.590277 0.000000 35 H 13.921308 5.387875 6.996638 4.274033 0.000000 36 H 8.643765 6.717507 5.447353 4.528341 5.949414 37 H 6.571830 10.620554 7.174510 7.186274 10.484791 38 H 4.577278 12.382461 9.169819 9.049472 11.912263 39 H 2.671372 14.520690 11.519314 11.255598 13.716827 40 H 2.673219 13.234630 11.362149 10.510174 11.667937 41 H 4.593361 10.820463 8.943914 8.074969 9.457751 42 H 10.758403 4.606084 3.834446 4.500252 6.086698 43 H 10.579552 5.162436 2.767637 4.407195 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178446 0.000000 39 H 8.330323 4.630000 2.454380 0.000000 40 H 6.568639 6.318424 4.961658 4.306689 0.000000 41 H 4.132959 4.798903 4.301615 4.960484 2.479859 42 H 2.717708 6.913247 8.291864 10.215123 8.813192 43 H 3.392463 5.855899 7.477873 9.611120 8.996565 41 42 43 41 H 0.000000 42 H 6.461430 0.000000 43 H 6.642925 1.781751 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): 0.3449982 0.0570266 0.0542945 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 2809.4438488514 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2330. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2424 2019. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2330. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1938 1831. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001889 0.000000171 0.000000341 2 9 0.000002020 0.000000217 -0.000000723 3 9 0.000002240 -0.000000729 -0.000000219 4 8 -0.000000244 -0.000000580 0.000000517 5 1 -0.000000437 -0.000000008 0.000000172 6 7 0.000001547 -0.000002623 0.000001322 7 7 0.000002830 -0.000002329 0.000000986 8 7 0.000000583 -0.000002090 0.000000828 9 7 -0.000000671 0.000000535 -0.000000133 10 7 -0.000002467 0.000002858 -0.000001048 11 6 0.000001030 -0.000002550 0.000000903 12 6 0.000000614 -0.000002210 0.000001324 13 6 0.000000544 -0.000001630 0.000000797 14 6 0.000000440 -0.000000653 0.000000221 15 6 0.000001388 -0.000000525 -0.000000101 16 6 0.000001269 -0.000000159 -0.000000331 17 6 0.000002102 0.000000034 -0.000000608 18 6 0.000002899 -0.000000144 -0.000000843 19 6 0.000002950 -0.000000124 -0.000000794 20 6 0.000002312 -0.000000436 -0.000000367 21 6 0.000000380 -0.000000234 -0.000000001 22 6 -0.000000367 0.000000115 0.000000159 23 6 -0.000001928 0.000000688 0.000000212 24 6 -0.000001613 0.000000854 -0.000000075 25 6 -0.000001716 0.000001275 -0.000000303 26 6 -0.000002620 0.000001517 -0.000000153 27 6 -0.000002835 0.000001936 -0.000000357 28 6 -0.000002095 0.000002077 -0.000000716 29 6 -0.000001169 0.000001855 -0.000000781 30 6 -0.000000979 0.000001406 -0.000000607 31 6 -0.000002299 0.000002541 -0.000000805 32 1 0.000002565 -0.000002901 0.000000996 33 1 -0.000000236 -0.000002050 0.000001334 34 1 0.000000628 -0.000000160 -0.000000121 35 1 0.000003514 0.000000174 -0.000001160 36 1 0.000000892 -0.000000113 -0.000000171 37 1 -0.000002880 0.000000838 0.000000346 38 1 -0.000003206 0.000001385 0.000000112 39 1 -0.000003547 0.000002100 -0.000000228 40 1 -0.000000614 0.000001997 -0.000001042 41 1 -0.000000274 0.000001260 -0.000000686 42 1 0.000001249 -0.000001757 0.000000712 43 1 0.000000089 -0.000001829 0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000063 Search for a local minimum. Step number 37 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 37 DE= 1.18D-11 DEPred=-1.45D-11 R=-8.18D-01 Trust test=-8.18D-01 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00251 0.00592 0.00689 0.00954 0.01147 Eigenvalues --- 0.01248 0.01522 0.01583 0.01662 0.01798 Eigenvalues --- 0.01804 0.01828 0.01977 0.02041 0.02046 Eigenvalues --- 0.02061 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02276 0.02282 0.02388 0.02435 0.02454 Eigenvalues --- 0.02466 0.03225 0.03654 0.04652 0.05338 Eigenvalues --- 0.05455 0.05617 0.06591 0.07092 0.07500 Eigenvalues --- 0.08485 0.08567 0.09209 0.12648 0.13324 Eigenvalues --- 0.15178 0.15288 0.15860 0.15982 0.15998 Eigenvalues --- 0.16002 0.16005 0.16032 0.16046 0.16154 Eigenvalues --- 0.16407 0.17475 0.20343 0.21489 0.22124 Eigenvalues --- 0.22941 0.23162 0.23403 0.23635 0.23946 Eigenvalues --- 0.24042 0.24158 0.24628 0.24938 0.24969 Eigenvalues --- 0.25050 0.25114 0.25910 0.26090 0.26264 Eigenvalues --- 0.26789 0.30741 0.32195 0.33806 0.34058 Eigenvalues --- 0.34264 0.34656 0.34858 0.35032 0.35113 Eigenvalues --- 0.35146 0.35184 0.35280 0.35490 0.35674 Eigenvalues --- 0.35851 0.36319 0.36863 0.37807 0.39616 Eigenvalues --- 0.40446 0.41381 0.41613 0.41719 0.42320 Eigenvalues --- 0.43300 0.43677 0.44405 0.45075 0.45412 Eigenvalues --- 0.45840 0.46497 0.46673 0.46839 0.48871 Eigenvalues --- 0.49002 0.50929 0.51180 0.51537 0.52179 Eigenvalues --- 0.53103 0.54000 0.54638 0.55077 0.56127 Eigenvalues --- 0.59060 0.65771 1.22423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.91309579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51134565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000298 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 3.37575 -0.00000 0.00000 -0.00000 -0.00000 3.37575 R2 3.19117 -0.00000 0.00000 -0.00000 -0.00000 3.19117 R3 2.55311 -0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 -0.00000 0.00000 0.00000 0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 -0.00000 0.00000 0.00000 0.00000 2.67633 R7 2.57143 0.00000 0.00000 0.00000 0.00000 2.57143 R8 2.49930 0.00000 0.00000 0.00000 0.00000 2.49930 R9 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 -0.00000 0.00000 0.00000 0.00000 2.50390 R11 2.55138 -0.00000 0.00000 -0.00000 -0.00000 2.55138 R12 2.72718 0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 -0.00000 0.00000 0.00000 0.00000 2.54045 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R17 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93092 0.00000 0.00000 0.00000 0.00000 2.93092 R19 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 0.00000 0.00000 0.00000 0.00000 2.94875 R22 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R23 2.63836 0.00000 0.00000 0.00000 0.00000 2.63836 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62335 -0.00000 0.00000 -0.00000 -0.00000 2.62335 R26 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R27 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 0.00000 0.00000 0.00000 0.00000 2.60898 R29 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R30 2.58799 0.00000 0.00000 0.00000 0.00000 2.58799 R31 2.60767 -0.00000 0.00000 -0.00000 -0.00000 2.60767 R32 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.76891 -0.00000 0.00000 -0.00000 -0.00000 2.76891 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65210 -0.00000 0.00000 0.00000 0.00000 2.65210 R38 2.61658 -0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.65208 -0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65341 -0.00000 0.00000 0.00000 0.00000 2.65341 R43 2.69212 0.00000 0.00000 0.00000 0.00000 2.69212 R44 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R45 2.04959 0.00000 0.00000 -0.00000 -0.00000 2.04959 R46 2.04922 0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.54885 -0.00000 0.00000 -0.00000 -0.00000 1.54885 A2 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A3 1.78271 0.00000 0.00000 0.00000 0.00000 1.78271 A4 1.77509 0.00000 0.00000 0.00000 0.00000 1.77509 A5 1.91583 0.00000 0.00000 0.00000 0.00000 1.91583 A6 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A7 2.25362 -0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 -0.00000 0.00000 -0.00000 -0.00000 1.95257 A9 2.02152 -0.00000 0.00000 -0.00000 -0.00000 2.02152 A10 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A11 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A12 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 0.00000 0.00000 0.00000 0.00000 2.21879 A14 2.13489 0.00000 0.00000 -0.00000 -0.00000 2.13489 A15 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A16 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A17 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A18 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A19 1.88681 0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 0.00000 0.00000 0.00000 0.00000 1.81916 A22 1.94330 0.00000 0.00000 0.00000 0.00000 1.94330 A23 1.95909 -0.00000 0.00000 -0.00000 -0.00000 1.95909 A24 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A25 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A26 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A27 2.08979 -0.00000 0.00000 -0.00000 -0.00000 2.08979 A28 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A29 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 A30 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A31 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A32 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A33 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A34 2.08693 -0.00000 0.00000 0.00000 0.00000 2.08693 A35 2.12920 0.00000 0.00000 0.00000 0.00000 2.12920 A36 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 A37 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A38 2.14910 -0.00000 0.00000 -0.00000 -0.00000 2.14910 A39 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A40 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 A41 2.09599 -0.00000 0.00000 -0.00000 -0.00000 2.09599 A42 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A43 2.23311 -0.00000 0.00000 -0.00000 -0.00000 2.23311 A44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A45 2.00709 0.00000 0.00000 0.00000 0.00000 2.00709 A46 1.96760 0.00000 0.00000 0.00000 0.00000 1.96760 A47 2.18608 -0.00000 0.00000 -0.00000 -0.00000 2.18608 A48 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 A49 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A50 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A51 2.23214 -0.00000 0.00000 -0.00000 -0.00000 2.23214 A52 2.00276 -0.00000 0.00000 -0.00000 -0.00000 2.00276 A53 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A54 2.18108 0.00000 0.00000 -0.00000 -0.00000 2.18108 A55 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A56 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A57 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A58 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A59 2.10386 0.00000 0.00000 0.00000 0.00000 2.10386 A60 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A61 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A62 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A63 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A64 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A65 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A67 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A69 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A70 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A71 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A74 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 -0.01465 -0.00000 0.00000 -0.00001 -0.00001 -0.01466 D2 3.06943 -0.00000 0.00000 -0.00000 -0.00000 3.06943 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D5 -2.98256 -0.00000 0.00000 -0.00000 -0.00000 -2.98256 D6 -0.93803 -0.00000 0.00000 -0.00000 -0.00000 -0.93803 D7 1.21066 -0.00000 0.00000 -0.00000 -0.00000 1.21066 D8 0.00315 0.00000 0.00000 0.00001 0.00001 0.00316 D9 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D10 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D11 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13384 D12 -0.01324 0.00000 0.00000 0.00001 0.00001 -0.01323 D13 -3.03354 0.00000 0.00000 0.00001 0.00001 -3.03353 D14 0.00626 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D15 -3.12509 -0.00000 0.00000 -0.00000 -0.00000 -3.12509 D16 0.01654 -0.00000 0.00000 -0.00000 -0.00000 0.01654 D17 -3.12871 -0.00000 0.00000 -0.00000 -0.00000 -3.12872 D18 3.02358 -0.00000 0.00000 -0.00000 -0.00000 3.02358 D19 -0.12168 -0.00000 0.00000 -0.00000 -0.00000 -0.12168 D20 1.72706 0.00000 0.00000 0.00000 0.00000 1.72706 D21 -0.39095 0.00000 0.00000 0.00000 0.00000 -0.39094 D22 -2.47030 0.00000 0.00000 0.00000 0.00000 -2.47030 D23 -1.26722 -0.00000 0.00000 -0.00000 -0.00000 -1.26722 D24 2.89795 -0.00000 0.00000 -0.00000 -0.00000 2.89795 D25 0.81860 -0.00000 0.00000 -0.00000 -0.00000 0.81860 D26 0.02004 0.00000 0.00000 0.00000 0.00000 0.02004 D27 -3.06622 0.00000 0.00000 0.00000 0.00000 -3.06622 D28 -0.01622 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D30 1.18757 0.00000 0.00000 0.00000 0.00000 1.18758 D31 -0.88733 0.00000 0.00000 0.00000 0.00000 -0.88732 D32 -2.98648 -0.00000 0.00000 0.00000 0.00000 -2.98648 D33 -3.00494 0.00000 0.00000 0.00000 0.00000 -3.00494 D34 1.20334 0.00000 0.00000 0.00000 0.00000 1.20334 D35 -0.89582 -0.00000 0.00000 0.00000 0.00000 -0.89581 D36 -0.91277 0.00000 0.00000 0.00000 0.00000 -0.91277 D37 -2.98767 0.00000 0.00000 0.00000 0.00000 -2.98767 D38 1.19636 -0.00000 0.00000 0.00000 0.00000 1.19636 D39 -0.08353 -0.00000 0.00000 -0.00000 -0.00000 -0.08353 D40 -3.10279 -0.00000 0.00000 -0.00000 -0.00000 -3.10279 D41 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 D42 -1.10746 -0.00000 0.00000 -0.00000 -0.00000 -1.10746 D43 -2.25982 0.00000 0.00000 -0.00000 -0.00000 -2.25982 D44 1.00411 0.00000 0.00000 -0.00000 -0.00000 1.00411 D45 0.20831 -0.00000 0.00000 -0.00000 -0.00000 0.20831 D46 -2.95903 -0.00000 0.00000 -0.00000 -0.00000 -2.95903 D47 -1.81544 -0.00000 0.00000 -0.00000 -0.00000 -1.81544 D48 1.30040 -0.00000 0.00000 -0.00000 -0.00000 1.30040 D49 2.37539 -0.00000 0.00000 -0.00000 -0.00000 2.37538 D50 -0.79196 -0.00000 0.00000 -0.00000 -0.00000 -0.79196 D51 -3.04085 -0.00000 0.00000 -0.00000 -0.00000 -3.04085 D52 0.04488 -0.00000 0.00000 0.00000 0.00000 0.04488 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06815 -0.00000 0.00000 0.00000 0.00000 3.06815 D55 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01090 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03185 -0.00000 0.00000 -0.00000 -0.00000 -3.03185 D58 0.04799 0.00000 0.00000 0.00000 0.00000 0.04799 D59 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D60 -0.03599 -0.00000 0.00000 -0.00000 -0.00000 -0.03599 D61 0.05605 -0.00000 0.00000 -0.00000 -0.00000 0.05605 D62 -3.12320 -0.00000 0.00000 -0.00000 -0.00000 -3.12320 D63 -3.11991 0.00000 0.00000 -0.00000 -0.00000 -3.11991 D64 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D65 0.05977 0.00000 0.00000 0.00000 0.00000 0.05977 D66 -3.04431 0.00000 0.00000 0.00000 0.00000 -3.04431 D67 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D68 3.07297 0.00000 0.00000 0.00000 0.00000 3.07297 D69 3.05417 0.00000 0.00000 0.00000 0.00000 3.05418 D70 -0.02421 -0.00000 0.00000 -0.00000 -0.00000 -0.02421 D71 0.03387 -0.00000 0.00000 -0.00000 -0.00000 0.03387 D72 3.11296 0.00000 0.00000 0.00000 0.00000 3.11296 D73 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D74 -0.00332 -0.00000 0.00000 0.00000 0.00000 -0.00332 D75 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D76 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D77 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12652 D78 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D79 -3.08459 0.00000 0.00000 0.00000 0.00000 -3.08459 D80 0.05399 0.00000 0.00000 0.00000 0.00000 0.05399 D81 0.06361 -0.00000 0.00000 -0.00000 -0.00000 0.06361 D82 -3.08100 -0.00000 0.00000 -0.00000 -0.00000 -3.08100 D83 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D84 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D87 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D88 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14024 -0.00000 0.00000 0.00000 0.00000 3.14024 D91 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D93 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D94 -0.00418 -0.00000 0.00000 0.00000 0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D96 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D100 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.063659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174856 5.357613 7.774962 2 9 0 0.039608 7.368133 1.069591 3 9 0 2.828312 10.167436 4.825082 4 8 0 2.568637 5.935590 5.052017 5 1 0 1.619176 5.751971 5.047412 6 7 0 4.947065 6.167919 1.653121 7 7 0 4.799588 8.214660 2.636585 8 7 0 4.641190 7.222417 3.555814 9 7 0 1.772407 7.738698 8.786446 10 7 0 0.084541 9.096538 16.080129 11 6 0 4.982947 7.521863 1.522108 12 6 0 4.720427 6.019617 2.947662 13 6 0 4.278864 7.531954 4.918028 14 6 0 2.759086 7.335060 5.156841 15 6 0 1.972236 8.099950 4.047474 16 6 0 1.290814 7.382803 3.062269 17 6 0 0.697463 8.074379 2.014988 18 6 0 0.725165 9.468179 1.939162 19 6 0 1.427211 10.161286 2.904992 20 6 0 2.045515 9.486980 3.924085 21 6 0 2.369541 7.854640 6.483500 22 6 0 2.085676 7.135573 7.626544 23 6 0 1.805847 5.513284 9.415474 24 6 0 1.625905 6.854770 9.786220 25 6 0 1.295625 7.315511 11.137358 26 6 0 1.203362 6.420592 12.213677 27 6 0 0.891792 6.872697 13.484795 28 6 0 0.666040 8.240709 13.701974 29 6 0 0.757016 9.144982 12.631658 30 6 0 1.069206 8.681610 11.365659 31 6 0 0.346537 8.710746 15.008304 32 1 0 5.158812 8.018009 0.577438 33 1 0 4.610646 5.090837 3.488154 34 1 0 1.256597 6.300147 3.066248 35 1 0 0.164397 9.958028 1.144178 36 1 0 2.316752 8.932613 6.594998 37 1 0 1.725470 4.634653 10.041116 38 1 0 1.380373 5.360354 12.065936 39 1 0 0.823312 6.175946 14.312817 40 1 0 0.582284 10.201758 12.802085 41 1 0 1.142084 9.372496 10.533021 42 1 0 4.564310 8.564044 5.112240 43 1 0 4.818309 6.868951 5.598841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318707 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811326 4.930302 4.245875 0.000000 5 H 2.811375 4.574940 4.583424 0.967064 0.000000 6 N 6.768949 5.085681 5.526897 4.154923 4.771694 7 N 6.438545 5.082271 3.533947 4.000702 4.689557 8 N 5.230823 5.232312 3.683844 2.861822 3.676907 9 N 2.618134 7.917686 4.765093 4.222693 4.236855 10 N 9.344772 15.109787 11.634053 11.738040 11.630223 11 C 7.188013 4.966388 4.748804 4.561295 5.184134 12 C 5.497364 5.220701 4.930437 3.010909 3.754776 13 C 4.161331 5.727879 3.009735 2.343333 3.202971 14 C 3.332593 4.909406 2.852580 1.416253 1.953852 15 C 4.632023 3.624692 2.368975 2.459523 2.576341 16 C 5.205036 2.352976 3.636700 2.772427 2.590024 17 C 6.537646 1.351048 4.100980 4.159237 3.929215 18 C 7.283881 2.374096 3.638780 5.056425 4.926528 19 C 6.881196 3.618817 2.376945 4.875354 4.906004 20 C 5.647801 4.081827 1.373894 3.762746 3.923509 21 C 2.817964 5.914025 2.882681 2.402402 2.654546 22 C 1.786371 6.872707 4.194269 2.881215 2.963764 23 C 1.688692 8.730053 6.616515 4.449714 4.378560 24 C 2.566707 8.874655 6.085428 4.913890 4.865441 25 C 3.988999 10.145948 7.094183 6.368368 6.295775 26 C 4.666467 11.244679 8.442194 7.306749 7.209390 27 C 6.045156 12.454275 9.465519 8.648799 8.542514 28 C 6.761525 12.677969 9.337393 9.151787 9.055591 29 C 6.319962 11.719781 8.141150 8.428115 8.353241 30 C 5.016425 10.430451 6.934067 7.046346 6.986093 31 C 8.179699 14.006589 10.582021 10.571985 10.468683 32 H 8.233228 5.183705 5.300352 5.573807 6.135520 33 H 4.937709 5.650656 5.544001 2.707227 3.437626 34 H 4.889126 2.570661 4.529869 2.407826 2.087336 35 H 8.317034 2.593972 4.548554 6.101769 5.919674 36 H 3.767369 6.177629 2.217901 3.380293 3.605291 37 H 2.420759 9.529025 7.683422 5.224412 5.118279 38 H 4.363904 11.258260 8.811046 7.137081 7.033496 39 H 6.726059 13.319855 10.486617 9.426895 9.309182 40 H 7.160585 12.082025 8.287243 9.066937 9.000595 41 H 4.979236 9.735986 6.004654 6.624861 6.589972 42 H 4.804246 6.184346 2.380549 3.300774 4.072563 43 H 3.742658 6.602974 3.929223 2.496238 3.433099 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964303 6.871038 5.987986 0.000000 10 N 15.503532 14.273691 13.458598 7.608577 0.000000 11 C 1.360742 1.325008 2.083848 7.945136 15.440529 12 C 1.322571 2.218389 1.350131 6.762947 14.262558 13 C 3.600931 2.437668 1.443164 4.614079 12.026336 14 C 4.292496 3.359916 2.473518 3.782921 11.383067 15 C 4.279635 3.161912 2.852211 4.756920 12.220531 16 C 4.102415 3.631072 3.390328 5.755414 13.185471 17 C 4.671686 4.151324 4.318908 6.864461 14.115547 18 C 5.366375 4.319564 4.795025 7.139546 14.160348 19 C 5.468413 3.903117 4.403429 6.370212 13.286109 20 C 4.959077 3.295660 3.464304 5.174324 12.319385 21 C 5.728981 4.564373 3.759181 2.381926 9.942777 22 C 6.693705 5.781820 4.807186 1.344347 8.905786 23 C 8.399400 7.887538 6.730225 2.312847 7.760169 24 C 8.811876 7.939701 6.931455 1.342512 6.856720 25 C 10.227450 9.238472 8.287417 2.435815 5.391639 26 C 11.207341 10.386155 9.349876 3.715795 4.833415 27 C 12.527188 11.608419 10.619084 4.857975 3.511821 28 C 12.953705 11.812270 10.944555 5.063445 2.593493 29 C 12.122198 10.821709 10.057535 4.218331 3.513762 30 C 10.755920 9.504237 8.711027 2.834769 4.834042 31 C 14.352412 13.158085 12.321473 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884456 16.347626 33 H 2.154212 3.243322 2.132872 6.568003 13.967430 34 H 3.953981 4.050032 3.541994 5.920823 13.362433 35 H 6.123550 5.172195 5.774186 8.118829 14.960988 36 H 6.243735 4.727470 4.190993 2.554249 9.745632 37 H 9.115264 8.780304 7.566842 3.348357 7.685749 38 H 11.036311 10.428363 9.301741 4.070045 5.634891 39 H 13.314402 12.502060 11.462303 5.820975 3.492711 40 H 12.634182 11.183542 10.528282 4.858849 3.494973 41 H 10.178400 8.779045 8.096172 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687825 11.859446 43 H 4.009580 3.253651 2.080930 4.493863 11.714440 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265177 3.233840 1.550975 0.000000 15 C 3.971906 3.618000 2.530023 1.560412 0.000000 16 C 4.002909 3.692378 3.520587 2.558385 1.396160 17 C 4.348975 4.612610 4.642015 3.829899 2.399312 18 C 4.700084 5.373247 5.025076 4.363541 2.805747 19 C 4.639201 5.291552 4.370084 3.851269 2.418972 20 C 4.273136 4.486777 3.130160 2.580627 1.394435 21 C 5.617476 4.625595 2.490049 1.477069 2.480374 22 C 6.768126 5.484451 3.507599 2.567627 3.708454 23 C 8.742630 7.112225 5.515239 4.729005 5.961036 24 C 8.944847 7.552445 5.585343 4.790191 5.882485 25 C 10.300094 8.971049 6.901204 6.157003 7.165166 26 C 11.393318 9.919151 7.995019 7.283918 8.372472 27 C 12.659575 11.243547 9.235603 8.547244 9.577919 28 C 12.942239 11.705832 9.524312 8.844226 9.743476 29 C 11.996462 10.920454 8.631649 7.947138 8.732530 30 C 10.656353 9.554072 7.293528 6.574063 7.396595 31 C 14.310388 13.108477 10.893411 10.235440 11.097557 32 H 1.081430 3.131088 4.455477 5.214981 4.711913 33 H 3.148624 1.080192 2.848451 3.354001 4.040891 34 H 4.214575 3.477194 3.752404 2.774724 2.171229 35 H 5.412592 6.286577 6.087415 5.451040 3.892282 36 H 5.901951 5.250358 2.936658 2.194569 2.702203 37 H 9.566642 7.823361 6.415622 5.675976 6.927693 38 H 11.350020 9.733113 8.013094 7.316823 8.494199 39 H 13.517258 12.015768 10.101566 9.429881 10.507097 40 H 12.401030 11.477115 9.107739 8.450218 9.110037 41 H 9.968632 9.032387 6.689927 5.972366 6.661145 42 H 3.761707 3.344231 1.088305 2.184314 2.840415 43 H 4.131966 2.785623 1.092739 2.157086 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094948 4.360542 3.052889 22 C 4.639561 5.856454 6.295899 5.646377 4.386220 23 C 6.642558 7.909167 8.526683 8.008350 6.782555 24 C 6.752971 7.920953 8.319709 7.637004 6.439660 25 C 8.075370 9.173402 9.463942 8.711349 7.570265 26 C 9.202269 10.344284 10.727633 10.034666 8.878586 27 C 10.442627 11.534222 11.834945 11.092057 9.978613 28 C 10.692504 11.688211 11.826830 10.992853 9.953052 29 C 9.744918 10.670681 10.697427 9.802555 8.809030 30 C 8.407276 9.377738 9.465511 8.596540 7.548431 31 C 12.056651 13.013623 13.096547 12.237732 11.240506 32 H 4.641042 4.687575 4.859476 4.892442 4.801098 33 H 4.056571 5.136608 6.054541 6.015297 5.108426 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991821 4.933068 4.949423 3.989620 2.741289 37 H 7.513026 8.792454 9.487110 9.030887 7.814447 38 H 9.228452 10.433305 10.947834 10.342825 9.152113 39 H 11.324746 12.444134 12.804521 12.099012 10.971894 40 H 10.164277 10.995475 10.888601 9.933176 9.026119 41 H 7.732602 8.627844 8.604498 7.674003 6.671381 42 H 4.038995 4.978478 5.062106 4.155059 2.933914 43 H 4.375095 5.592712 6.074789 5.440206 4.165005 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431131 0.000000 24 C 3.529971 2.225857 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386669 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485759 5.554658 4.963176 3.754538 2.422808 30 C 5.119592 4.171861 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533627 7.740332 9.778901 9.931576 11.266304 33 H 4.651157 5.261434 6.571034 7.189282 8.628375 34 H 3.915700 4.709735 6.421332 6.752927 8.134820 35 H 6.147785 7.326570 9.532285 9.297909 10.398375 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193828 4.832914 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973361 6.200637 5.911686 4.624599 3.407432 41 H 4.495459 3.787057 4.072225 2.670344 2.149415 42 H 2.683397 3.808659 5.952653 5.779440 6.967437 43 H 2.784002 3.413202 5.047717 5.265528 6.579049 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393521 13.642545 13.874005 12.882161 11.556424 33 H 9.461109 10.813775 11.393143 10.718686 9.353637 34 H 9.148377 10.440642 10.827428 9.991984 8.636359 35 H 11.667335 12.741240 12.684599 11.531454 10.340531 36 H 6.254553 7.330966 7.328893 6.238521 4.937466 37 H 2.860454 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412410 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145767 1.084399 42 H 8.143756 9.297726 9.438463 8.448350 7.164832 43 H 7.551485 8.809416 9.207813 8.434153 7.113205 31 32 33 34 35 31 C 0.000000 32 H 15.227861 0.000000 33 H 12.806257 4.164263 0.000000 34 H 12.216869 4.936851 3.590275 0.000000 35 H 13.921310 5.387861 6.996635 4.274033 0.000000 36 H 8.643766 6.717502 5.447355 4.528342 5.949416 37 H 6.571830 10.620552 7.174515 7.186271 10.484788 38 H 4.577278 12.382459 9.169822 9.049470 11.912262 39 H 2.671372 14.520687 11.519318 11.255597 13.716827 40 H 2.673219 13.234627 11.362153 10.510175 11.667940 41 H 4.593361 10.820460 8.943919 8.074970 9.457753 42 H 10.758402 4.606084 3.834445 4.500253 6.086701 43 H 10.579553 5.162437 2.767637 4.407193 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178446 0.000000 39 H 8.330324 4.630000 2.454380 0.000000 40 H 6.568640 6.318424 4.961658 4.306689 0.000000 41 H 4.132961 4.798903 4.301615 4.960484 2.479859 42 H 2.717707 6.913245 8.291862 10.215120 8.813192 43 H 3.392465 5.855899 7.477873 9.611120 8.996568 41 42 43 41 H 0.000000 42 H 6.461431 0.000000 43 H 6.642929 1.781751 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): 0.3449986 0.0570266 0.0542945 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 2809.4440271760 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1961 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1697 219. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001446 0.000000171 0.000000544 2 9 0.000001997 0.000000198 -0.000000770 3 9 0.000002271 -0.000000860 -0.000000303 4 8 -0.000000233 -0.000000571 0.000000356 5 1 -0.000000457 0.000000011 0.000000089 6 7 0.000000667 -0.000002539 0.000001208 7 7 0.000001188 -0.000002281 0.000000685 8 7 0.000001416 -0.000002093 0.000001039 9 7 -0.000000530 0.000000591 -0.000000098 10 7 -0.000002466 0.000002861 -0.000001039 11 6 0.000002684 -0.000002684 0.000001200 12 6 0.000000453 -0.000002202 0.000001180 13 6 0.000000687 -0.000001611 0.000000817 14 6 0.000000507 -0.000000668 0.000000231 15 6 0.000001362 -0.000000342 -0.000000175 16 6 0.000001312 -0.000000188 -0.000000253 17 6 0.000002038 0.000000033 -0.000000609 18 6 0.000002960 -0.000000070 -0.000000892 19 6 0.000002971 -0.000000269 -0.000000756 20 6 0.000002252 -0.000000437 -0.000000190 21 6 0.000000308 -0.000000181 0.000000007 22 6 -0.000000704 0.000000116 0.000000014 23 6 -0.000002328 0.000000665 0.000000182 24 6 -0.000001392 0.000000791 -0.000000016 25 6 -0.000001700 0.000001274 -0.000000314 26 6 -0.000002633 0.000001539 -0.000000152 27 6 -0.000002827 0.000001935 -0.000000350 28 6 -0.000002099 0.000002087 -0.000000679 29 6 -0.000001178 0.000001839 -0.000000781 30 6 -0.000000981 0.000001391 -0.000000614 31 6 -0.000002301 0.000002533 -0.000000827 32 1 0.000002585 -0.000002901 0.000001020 33 1 -0.000000217 -0.000002096 0.000001361 34 1 0.000000639 -0.000000161 -0.000000115 35 1 0.000003508 0.000000170 -0.000001160 36 1 0.000000927 -0.000000113 -0.000000172 37 1 -0.000002902 0.000000832 0.000000358 38 1 -0.000003206 0.000001376 0.000000108 39 1 -0.000003549 0.000002109 -0.000000225 40 1 -0.000000612 0.000001998 -0.000001039 41 1 -0.000000267 0.000001264 -0.000000701 42 1 0.000001237 -0.000001695 0.000000709 43 1 0.000000058 -0.000001822 0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000055 Search for a local minimum. Step number 38 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 38 DE= -1.41D-11 DEPred=-1.06D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00252 0.00586 0.00696 0.00954 0.01145 Eigenvalues --- 0.01245 0.01523 0.01582 0.01669 0.01799 Eigenvalues --- 0.01804 0.01828 0.01977 0.02040 0.02046 Eigenvalues --- 0.02060 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02245 Eigenvalues --- 0.02275 0.02287 0.02389 0.02435 0.02454 Eigenvalues --- 0.02467 0.03209 0.03676 0.04649 0.05336 Eigenvalues --- 0.05470 0.05634 0.06591 0.07095 0.07503 Eigenvalues --- 0.08488 0.08568 0.09199 0.12648 0.13327 Eigenvalues --- 0.15181 0.15303 0.15860 0.15982 0.15999 Eigenvalues --- 0.16002 0.16005 0.16033 0.16046 0.16157 Eigenvalues --- 0.16414 0.17492 0.20340 0.21488 0.22124 Eigenvalues --- 0.22941 0.23160 0.23410 0.23634 0.23946 Eigenvalues --- 0.24042 0.24172 0.24628 0.24938 0.24969 Eigenvalues --- 0.25049 0.25115 0.25910 0.26090 0.26268 Eigenvalues --- 0.26795 0.30751 0.32200 0.33811 0.34065 Eigenvalues --- 0.34264 0.34661 0.34859 0.35032 0.35113 Eigenvalues --- 0.35146 0.35184 0.35280 0.35490 0.35674 Eigenvalues --- 0.35851 0.36326 0.36907 0.37793 0.39629 Eigenvalues --- 0.40440 0.41355 0.41615 0.41763 0.42318 Eigenvalues --- 0.43246 0.43745 0.44389 0.45094 0.45414 Eigenvalues --- 0.45838 0.46504 0.46673 0.46847 0.48873 Eigenvalues --- 0.48999 0.50937 0.51187 0.51595 0.52287 Eigenvalues --- 0.53109 0.54001 0.54647 0.55100 0.56134 Eigenvalues --- 0.59049 0.65771 1.22421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.41239425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51862168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000247 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 3.37575 0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19117 -0.00000 0.00000 -0.00000 -0.00000 3.19117 R3 2.55311 0.00000 0.00000 0.00000 0.00000 2.55311 R4 2.59628 -0.00000 0.00000 -0.00000 -0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 -0.00000 0.00000 -0.00000 -0.00000 2.67633 R7 2.57143 -0.00000 0.00000 -0.00000 -0.00000 2.57143 R8 2.49930 -0.00000 0.00000 -0.00000 -0.00000 2.49930 R9 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72718 0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 0.00000 0.00000 0.00000 0.00000 2.54045 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 0.00000 0.00000 -0.00000 -0.00000 2.04361 R17 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R18 2.93092 -0.00000 0.00000 -0.00000 -0.00000 2.93092 R19 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 -0.00000 0.00000 -0.00000 -0.00000 2.94875 R22 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R23 2.63836 0.00000 0.00000 0.00000 0.00000 2.63836 R24 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R25 2.62335 0.00000 0.00000 0.00000 0.00000 2.62335 R26 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 0.00000 0.00000 0.00000 0.00000 2.60898 R29 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R30 2.58799 0.00000 0.00000 0.00000 0.00000 2.58799 R31 2.60767 0.00000 0.00000 0.00000 0.00000 2.60767 R32 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.76891 -0.00000 0.00000 -0.00000 -0.00000 2.76891 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R38 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R39 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65341 -0.00000 0.00000 0.00000 0.00000 2.65341 R43 2.69212 0.00000 0.00000 0.00000 0.00000 2.69212 R44 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R45 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54885 0.00000 0.00000 0.00000 0.00000 1.54885 A2 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A3 1.78271 0.00000 0.00000 -0.00000 -0.00000 1.78271 A4 1.77509 -0.00000 0.00000 -0.00000 -0.00000 1.77509 A5 1.91583 -0.00000 0.00000 -0.00000 -0.00000 1.91583 A6 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 -0.00000 0.00000 -0.00000 -0.00000 2.25362 A8 1.95257 0.00000 0.00000 0.00000 0.00000 1.95257 A9 2.02152 0.00000 0.00000 0.00000 0.00000 2.02152 A10 2.14705 -0.00000 0.00000 0.00000 0.00000 2.14705 A11 2.11456 -0.00000 0.00000 -0.00000 -0.00000 2.11456 A12 1.92949 -0.00000 0.00000 0.00000 0.00000 1.92949 A13 2.21879 0.00000 0.00000 -0.00000 -0.00000 2.21879 A14 2.13489 0.00000 0.00000 0.00000 0.00000 2.13489 A15 1.94349 -0.00000 0.00000 0.00000 0.00000 1.94349 A16 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A17 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A18 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A19 1.88681 0.00000 0.00000 -0.00000 -0.00000 1.88681 A20 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A21 1.81916 -0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 -0.00000 0.00000 -0.00000 -0.00000 1.94330 A23 1.95909 0.00000 0.00000 0.00000 0.00000 1.95909 A24 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A25 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A26 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A27 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A28 2.12233 -0.00000 0.00000 -0.00000 -0.00000 2.12233 A29 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 A30 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A31 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A32 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A33 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A34 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A35 2.12920 -0.00000 0.00000 -0.00000 -0.00000 2.12920 A36 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 A37 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A38 2.14910 -0.00000 0.00000 -0.00000 -0.00000 2.14910 A39 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A40 2.05393 -0.00000 0.00000 -0.00000 -0.00000 2.05393 A41 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A42 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A43 2.23311 0.00000 0.00000 0.00000 0.00000 2.23311 A44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A45 2.00709 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2.09211 A64 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A65 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A67 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A69 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A71 2.07650 0.00000 0.00000 -0.00000 -0.00000 2.07650 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 A74 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01465 D2 3.06943 0.00000 0.00000 0.00000 0.00000 3.06943 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D5 -2.98256 0.00000 0.00000 0.00000 0.00000 -2.98256 D6 -0.93803 0.00000 0.00000 0.00000 0.00000 -0.93803 D7 1.21066 0.00000 0.00000 0.00000 0.00000 1.21066 D8 0.00316 -0.00000 0.00000 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0.00000 -3.11991 D64 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D65 0.05977 -0.00000 0.00000 -0.00000 -0.00000 0.05977 D66 -3.04431 -0.00000 0.00000 -0.00000 -0.00000 -3.04431 D67 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D68 3.07297 -0.00000 0.00000 -0.00000 -0.00000 3.07297 D69 3.05418 -0.00000 0.00000 -0.00000 -0.00000 3.05417 D70 -0.02421 0.00000 0.00000 0.00000 0.00000 -0.02421 D71 0.03387 0.00000 0.00000 0.00000 0.00000 0.03387 D72 3.11296 -0.00000 0.00000 -0.00000 -0.00000 3.11296 D73 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D74 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D75 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D76 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D77 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D78 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D79 -3.08459 -0.00000 0.00000 0.00000 0.00000 -3.08459 D80 0.05399 -0.00000 0.00000 0.00000 0.00000 0.05399 D81 0.06361 0.00000 0.00000 0.00000 0.00000 0.06361 D82 -3.08100 0.00000 0.00000 0.00000 0.00000 -3.08100 D83 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D84 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13424 D87 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D88 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D89 -0.00174 0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D93 3.13534 0.00000 0.00000 -0.00000 -0.00000 3.13534 D94 -0.00418 0.00000 0.00000 -0.00000 -0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D96 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D100 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.529532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174861 5.357613 7.774964 2 9 0 0.039606 7.368136 1.069591 3 9 0 2.828312 10.167436 4.825082 4 8 0 2.568636 5.935590 5.052014 5 1 0 1.619176 5.751971 5.047408 6 7 0 4.947067 6.167915 1.653123 7 7 0 4.799585 8.214658 2.636583 8 7 0 4.641189 7.222416 3.555814 9 7 0 1.772408 7.738697 8.786446 10 7 0 0.084540 9.096539 16.080128 11 6 0 4.982954 7.521860 1.522109 12 6 0 4.720427 6.019615 2.947664 13 6 0 4.278863 7.531955 4.918028 14 6 0 2.759085 7.335060 5.156840 15 6 0 1.972234 8.099950 4.047474 16 6 0 1.290812 7.382804 3.062269 17 6 0 0.697461 8.074381 2.014988 18 6 0 0.725163 9.468182 1.939163 19 6 0 1.427209 10.161288 2.904993 20 6 0 2.045513 9.486981 3.924087 21 6 0 2.369540 7.854639 6.483500 22 6 0 2.085676 7.135572 7.626544 23 6 0 1.805848 5.513283 9.415475 24 6 0 1.625907 6.854769 9.786220 25 6 0 1.295625 7.315511 11.137358 26 6 0 1.203364 6.420592 12.213677 27 6 0 0.891793 6.872697 13.484795 28 6 0 0.666040 8.240709 13.701973 29 6 0 0.757015 9.144982 12.631657 30 6 0 1.069206 8.681610 11.365658 31 6 0 0.346536 8.710746 15.008303 32 1 0 5.158820 8.018004 0.577439 33 1 0 4.610644 5.090836 3.488157 34 1 0 1.256596 6.300148 3.066247 35 1 0 0.164396 9.958031 1.144179 36 1 0 2.316750 8.932612 6.594998 37 1 0 1.725471 4.634652 10.041117 38 1 0 1.380375 5.360354 12.065937 39 1 0 0.823314 6.175947 14.312817 40 1 0 0.582282 10.201758 12.802083 41 1 0 1.142083 9.372495 10.533020 42 1 0 4.564308 8.564046 5.112238 43 1 0 4.818308 6.868953 5.598841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318712 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811329 4.930302 4.245874 0.000000 5 H 2.811381 4.574939 4.583423 0.967064 0.000000 6 N 6.768948 5.085686 5.526899 4.154921 4.771691 7 N 6.438544 5.082270 3.533948 4.000699 4.689554 8 N 5.230822 5.232314 3.683844 2.861820 3.676905 9 N 2.618134 7.917687 4.765092 4.222695 4.236858 10 N 9.344772 15.109786 11.634052 11.738042 11.630226 11 C 7.188014 4.966396 4.748809 4.561295 5.184134 12 C 5.497361 5.220704 4.930437 3.010906 3.754773 13 C 4.161331 5.727879 3.009733 2.343333 3.202970 14 C 3.332594 4.909406 2.852579 1.416253 1.953852 15 C 4.632025 3.624692 2.368974 2.459523 2.576340 16 C 5.205039 2.352977 3.636700 2.772427 2.590023 17 C 6.537649 1.351048 4.100980 4.159237 3.929214 18 C 7.283884 2.374097 3.638780 5.056425 4.926527 19 C 6.881198 3.618817 2.376945 4.875354 4.906003 20 C 5.647802 4.081827 1.373894 3.762746 3.923508 21 C 2.817964 5.914025 2.882681 2.402403 2.654547 22 C 1.786371 6.872708 4.194269 2.881217 2.963767 23 C 1.688692 8.730056 6.616515 4.449716 4.378564 24 C 2.566707 8.874657 6.085427 4.913892 4.865445 25 C 3.988999 10.145949 7.094182 6.368370 6.295778 26 C 4.666467 11.244681 8.442194 7.306751 7.209394 27 C 6.045156 12.454276 9.465518 8.648801 8.542518 28 C 6.761525 12.677969 9.337392 9.151788 9.055594 29 C 6.319962 11.719780 8.141148 8.428117 8.353244 30 C 5.016424 10.430450 6.934065 7.046347 6.986095 31 C 8.179699 14.006588 10.582020 10.571987 10.468686 32 H 8.233229 5.183714 5.300358 5.573807 6.135521 33 H 4.937705 5.650659 5.544000 2.707223 3.437622 34 H 4.889131 2.570661 4.529868 2.407826 2.087334 35 H 8.317038 2.593972 4.548554 6.101768 5.919673 36 H 3.767369 6.177629 2.217901 3.380294 3.605291 37 H 2.420759 9.529027 7.683422 5.224415 5.118284 38 H 4.363905 11.258262 8.811045 7.137084 7.033500 39 H 6.726060 13.319856 10.486616 9.426897 9.309187 40 H 7.160585 12.082023 8.287241 9.066938 9.000597 41 H 4.979236 9.735985 6.004652 6.624862 6.589974 42 H 4.804246 6.184345 2.380545 3.300774 4.072563 43 H 3.742656 6.602975 3.929220 2.496239 3.433100 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964302 6.871038 5.987985 0.000000 10 N 15.503531 14.273692 13.458597 7.608576 0.000000 11 C 1.360742 1.325008 2.083848 7.945138 15.440531 12 C 1.322571 2.218389 1.350131 6.762946 14.262557 13 C 3.600931 2.437668 1.443164 4.614078 12.026336 14 C 4.292496 3.359916 2.473518 3.782921 11.383067 15 C 4.279638 3.161912 2.852213 4.756920 12.220530 16 C 4.102419 3.631071 3.390330 5.755414 13.185471 17 C 4.671692 4.151323 4.318910 6.864462 14.115546 18 C 5.366381 4.319564 4.795027 7.139546 14.160346 19 C 5.468418 3.903118 4.403431 6.370211 13.286107 20 C 4.959082 3.295662 3.464306 5.174323 12.319383 21 C 5.728981 4.564374 3.759181 2.381926 9.942777 22 C 6.693704 5.781820 4.807186 1.344347 8.905786 23 C 8.399399 7.887539 6.730225 2.312847 7.760169 24 C 8.811875 7.939701 6.931455 1.342512 6.856720 25 C 10.227449 9.238473 8.287417 2.435815 5.391639 26 C 11.207340 10.386156 9.349876 3.715795 4.833415 27 C 12.527187 11.608420 10.619084 4.857975 3.511821 28 C 12.953704 11.812271 10.944555 5.063445 2.593494 29 C 12.122198 10.821709 10.057535 4.218330 3.513762 30 C 10.755919 9.504237 8.711026 2.834768 4.834042 31 C 14.352412 13.158086 12.321473 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884458 16.347628 33 H 2.154212 3.243322 2.132872 6.568000 13.967427 34 H 3.953983 4.050029 3.541995 5.920824 13.362433 35 H 6.123556 5.172195 5.774188 8.118829 14.960986 36 H 6.243736 4.727471 4.190994 2.554248 9.745631 37 H 9.115263 8.780305 7.566842 3.348357 7.685749 38 H 11.036310 10.428363 9.301741 4.070045 5.634891 39 H 13.314401 12.502061 11.462303 5.820975 3.492711 40 H 12.634182 11.183542 10.528281 4.858849 3.494973 41 H 10.178399 8.779045 8.096171 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687826 11.859447 43 H 4.009579 3.253651 2.080930 4.493861 11.714439 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265179 3.233839 1.550975 0.000000 15 C 3.971912 3.618002 2.530023 1.560412 0.000000 16 C 4.002916 3.692381 3.520587 2.558385 1.396160 17 C 4.348984 4.612613 4.642015 3.829899 2.399312 18 C 4.700094 5.373250 5.025076 4.363541 2.805747 19 C 4.639210 5.291555 4.370083 3.851269 2.418972 20 C 4.273144 4.486780 3.130159 2.580626 1.394435 21 C 5.617479 4.625594 2.490049 1.477070 2.480374 22 C 6.768128 5.484450 3.507599 2.567627 3.708455 23 C 8.742631 7.112223 5.515240 4.729006 5.961037 24 C 8.944848 7.552443 5.585343 4.790191 5.882485 25 C 10.300096 8.971047 6.901204 6.157003 7.165166 26 C 11.393319 9.919149 7.995019 7.283919 8.372472 27 C 12.659576 11.243546 9.235603 8.547245 9.577919 28 C 12.942240 11.705831 9.524312 8.844226 9.743475 29 C 11.996464 10.920452 8.631648 7.947137 8.732529 30 C 10.656355 9.554070 7.293527 6.574063 7.396594 31 C 14.310390 13.108475 10.893411 10.235440 11.097556 32 H 1.081430 3.131088 4.455477 5.214984 4.711920 33 H 3.148624 1.080192 2.848451 3.354000 4.040892 34 H 4.214580 3.477196 3.752405 2.774725 2.171229 35 H 5.412602 6.286581 6.087414 5.451040 3.892282 36 H 5.901954 5.250358 2.936657 2.194569 2.702202 37 H 9.566643 7.823360 6.415623 5.675977 6.927694 38 H 11.350021 9.733112 8.013095 7.316824 8.494200 39 H 13.517259 12.015766 10.101567 9.429882 10.507097 40 H 12.401031 11.477114 9.107738 8.450217 9.110036 41 H 9.968633 9.032385 6.689926 5.972365 6.661143 42 H 3.761707 3.344231 1.088305 2.184314 2.840414 43 H 4.131966 2.785623 1.092739 2.157086 3.467309 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094947 4.360542 3.052889 22 C 4.639562 5.856455 6.295900 5.646377 4.386220 23 C 6.642559 7.909168 8.526684 8.008351 6.782555 24 C 6.752972 7.920954 8.319710 7.637004 6.439660 25 C 8.075370 9.173402 9.463942 8.711348 7.570263 26 C 9.202270 10.344284 10.727634 10.034666 8.878585 27 C 10.442628 11.534222 11.834945 11.092056 9.978612 28 C 10.692504 11.688211 11.826829 10.992851 9.953050 29 C 9.744917 10.670679 10.697425 9.802552 8.809028 30 C 8.407275 9.377737 9.465509 8.596538 7.548429 31 C 12.056651 13.013622 13.096545 12.237730 11.240503 32 H 4.641050 4.687585 4.859488 4.892453 4.801107 33 H 4.056573 5.136611 6.054543 6.015299 5.108427 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991820 4.933067 4.949422 3.989619 2.741288 37 H 7.513028 8.792456 9.487111 9.030887 7.814447 38 H 9.228454 10.433306 10.947835 10.342825 9.152113 39 H 11.324747 12.444135 12.804521 12.099011 10.971893 40 H 10.164275 10.995473 10.888599 9.933173 9.026116 41 H 7.732601 8.627842 8.604496 7.674000 6.671378 42 H 4.038994 4.978477 5.062104 4.155057 2.933912 43 H 4.375096 5.592713 6.074789 5.440205 4.165005 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431131 0.000000 24 C 3.529971 2.225858 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386670 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119591 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533631 7.740335 9.778902 9.931579 11.266306 33 H 4.651155 5.261431 6.571031 7.189279 8.628372 34 H 3.915700 4.709736 6.421334 6.752928 8.134821 35 H 6.147785 7.326571 9.532286 9.297909 10.398375 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193828 4.832914 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973360 6.200637 5.911686 4.624599 3.407432 41 H 4.495459 3.787056 4.072224 2.670344 2.149415 42 H 2.683397 3.808659 5.952655 5.779441 6.967438 43 H 2.784001 3.413201 5.047717 5.265527 6.579048 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393523 13.642547 13.874007 12.882164 11.556426 33 H 9.461106 10.813772 11.393140 10.718683 9.353634 34 H 9.148378 10.440644 10.827428 9.991984 8.636359 35 H 11.667336 12.741240 12.684598 11.531452 10.340530 36 H 6.254553 7.330965 7.328893 6.238520 4.937465 37 H 2.860454 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145767 1.084399 42 H 8.143757 9.297727 9.438463 8.448351 7.164832 43 H 7.551484 8.809415 9.207811 8.434151 7.113203 31 32 33 34 35 31 C 0.000000 32 H 15.227863 0.000000 33 H 12.806254 4.164263 0.000000 34 H 12.216870 4.936857 3.590277 0.000000 35 H 13.921308 5.387873 6.996638 4.274033 0.000000 36 H 8.643765 6.717506 5.447353 4.528342 5.949415 37 H 6.571830 10.620554 7.174512 7.186274 10.484790 38 H 4.577278 12.382460 9.169819 9.049472 11.912263 39 H 2.671372 14.520689 11.519315 11.255599 13.716827 40 H 2.673219 13.234629 11.362150 10.510174 11.667937 41 H 4.593361 10.820463 8.943915 8.074969 9.457751 42 H 10.758403 4.606084 3.834446 4.500253 6.086699 43 H 10.579552 5.162436 2.767637 4.407195 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178446 0.000000 39 H 8.330323 4.630000 2.454380 0.000000 40 H 6.568639 6.318424 4.961658 4.306689 0.000000 41 H 4.132960 4.798903 4.301615 4.960484 2.479859 42 H 2.717707 6.913247 8.291863 10.215122 8.813192 43 H 3.392463 5.855899 7.477872 9.611119 8.996566 41 42 43 41 H 0.000000 42 H 6.461431 0.000000 43 H 6.642926 1.781751 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): 0.3449983 0.0570266 0.0542945 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 2809.4438503241 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2556 372. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2829 2585. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001809 0.000000162 0.000000317 2 9 0.000002014 0.000000223 -0.000000721 3 9 0.000002227 -0.000000747 -0.000000216 4 8 -0.000000283 -0.000000583 0.000000492 5 1 -0.000000417 -0.000000016 0.000000158 6 7 0.000001416 -0.000002616 0.000001310 7 7 0.000002543 -0.000002341 0.000000947 8 7 0.000000709 -0.000002067 0.000000890 9 7 -0.000000644 0.000000555 -0.000000222 10 7 -0.000002464 0.000002861 -0.000001041 11 6 0.000001307 -0.000002560 0.000000951 12 6 0.000000568 -0.000002221 0.000001291 13 6 0.000000604 -0.000001615 0.000000788 14 6 0.000000467 -0.000000649 0.000000265 15 6 0.000001361 -0.000000462 -0.000000127 16 6 0.000001273 -0.000000152 -0.000000299 17 6 0.000002111 0.000000006 -0.000000628 18 6 0.000002905 -0.000000084 -0.000000830 19 6 0.000002965 -0.000000210 -0.000000753 20 6 0.000002324 -0.000000449 -0.000000415 21 6 0.000000351 -0.000000224 0.000000029 22 6 -0.000000397 0.000000182 0.000000095 23 6 -0.000001990 0.000000662 0.000000226 24 6 -0.000001573 0.000000860 -0.000000059 25 6 -0.000001717 0.000001282 -0.000000266 26 6 -0.000002629 0.000001519 -0.000000139 27 6 -0.000002836 0.000001938 -0.000000344 28 6 -0.000002098 0.000002089 -0.000000688 29 6 -0.000001168 0.000001847 -0.000000787 30 6 -0.000000986 0.000001433 -0.000000591 31 6 -0.000002298 0.000002526 -0.000000843 32 1 0.000002566 -0.000002899 0.000001000 33 1 -0.000000235 -0.000002055 0.000001337 34 1 0.000000636 -0.000000157 -0.000000109 35 1 0.000003512 0.000000169 -0.000001158 36 1 0.000000897 -0.000000149 -0.000000178 37 1 -0.000002891 0.000000796 0.000000381 38 1 -0.000003204 0.000001367 0.000000108 39 1 -0.000003546 0.000002104 -0.000000234 40 1 -0.000000612 0.000001992 -0.000001044 41 1 -0.000000273 0.000001255 -0.000000689 42 1 0.000001243 -0.000001760 0.000000705 43 1 0.000000071 -0.000001815 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000044 Search for a local minimum. Step number 39 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 39 DE= -9.55D-12 DEPred=-7.53D-12 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00252 0.00591 0.00691 0.00955 0.01147 Eigenvalues --- 0.01247 0.01522 0.01582 0.01664 0.01799 Eigenvalues --- 0.01804 0.01828 0.01977 0.02040 0.02046 Eigenvalues --- 0.02061 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02276 0.02284 0.02389 0.02435 0.02454 Eigenvalues --- 0.02466 0.03272 0.03667 0.04654 0.05342 Eigenvalues --- 0.05463 0.05625 0.06591 0.07095 0.07499 Eigenvalues --- 0.08486 0.08567 0.09206 0.12649 0.13319 Eigenvalues --- 0.15179 0.15287 0.15859 0.15982 0.15998 Eigenvalues --- 0.16002 0.16005 0.16032 0.16046 0.16155 Eigenvalues --- 0.16413 0.17478 0.20342 0.21486 0.22124 Eigenvalues --- 0.22942 0.23161 0.23409 0.23635 0.23945 Eigenvalues --- 0.24042 0.24162 0.24630 0.24937 0.24969 Eigenvalues --- 0.25049 0.25114 0.25912 0.26090 0.26272 Eigenvalues --- 0.26801 0.30776 0.32194 0.33821 0.34060 Eigenvalues --- 0.34258 0.34661 0.34859 0.35032 0.35114 Eigenvalues --- 0.35146 0.35184 0.35280 0.35489 0.35674 Eigenvalues --- 0.35850 0.36324 0.36877 0.37806 0.39612 Eigenvalues --- 0.40443 0.41374 0.41619 0.41730 0.42320 Eigenvalues --- 0.43292 0.43714 0.44395 0.45087 0.45414 Eigenvalues --- 0.45834 0.46501 0.46673 0.46842 0.48862 Eigenvalues --- 0.48997 0.50933 0.51187 0.51560 0.52185 Eigenvalues --- 0.53107 0.54001 0.54651 0.55086 0.56138 Eigenvalues --- 0.59067 0.65788 1.22420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.31078943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52137289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000205 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 3.37575 -0.00000 0.00000 -0.00000 -0.00000 3.37575 R2 3.19117 -0.00000 0.00000 -0.00000 -0.00000 3.19117 R3 2.55311 -0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 -0.00000 0.00000 0.00000 0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 0.00000 0.00000 0.00000 0.00000 2.67633 R7 2.57143 0.00000 0.00000 0.00000 0.00000 2.57143 R8 2.49930 0.00000 0.00000 0.00000 0.00000 2.49930 R9 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 -0.00000 0.00000 -0.00000 -0.00000 2.55138 R12 2.72718 0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 -0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R17 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93092 -0.00000 0.00000 -0.00000 -0.00000 2.93092 R19 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 0.00000 0.00000 0.00000 0.00000 2.94875 R22 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R23 2.63836 0.00000 0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62335 -0.00000 0.00000 -0.00000 -0.00000 2.62335 R26 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R27 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 -0.00000 0.00000 0.00000 0.00000 2.60898 R29 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R30 2.58799 0.00000 0.00000 0.00000 0.00000 2.58799 R31 2.60767 -0.00000 0.00000 -0.00000 -0.00000 2.60767 R32 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.76891 0.00000 0.00000 0.00000 0.00000 2.76891 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65210 -0.00000 0.00000 0.00000 0.00000 2.65210 R38 2.61658 -0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65341 -0.00000 0.00000 -0.00000 -0.00000 2.65341 R43 2.69212 0.00000 0.00000 0.00000 0.00000 2.69212 R44 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R45 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R46 2.04922 0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.54885 -0.00000 0.00000 -0.00000 -0.00000 1.54885 A2 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A3 1.78271 0.00000 0.00000 0.00000 0.00000 1.78271 A4 1.77509 0.00000 0.00000 0.00000 0.00000 1.77509 A5 1.91583 0.00000 0.00000 0.00000 0.00000 1.91583 A6 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A7 2.25362 -0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 -0.00000 0.00000 -0.00000 -0.00000 1.95257 A9 2.02152 -0.00000 0.00000 -0.00000 -0.00000 2.02152 A10 2.14705 0.00000 0.00000 -0.00000 -0.00000 2.14705 A11 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A12 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 0.00000 0.00000 0.00000 0.00000 2.21879 A14 2.13489 0.00000 0.00000 -0.00000 -0.00000 2.13489 A15 1.94349 -0.00000 0.00000 -0.00000 -0.00000 1.94349 A16 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A17 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A18 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A19 1.88681 0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 0.00000 0.00000 0.00000 0.00000 1.81916 A22 1.94330 0.00000 0.00000 0.00000 0.00000 1.94330 A23 1.95909 -0.00000 0.00000 -0.00000 -0.00000 1.95909 A24 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A25 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A26 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A27 2.08979 -0.00000 0.00000 -0.00000 -0.00000 2.08979 A28 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A29 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 A30 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A31 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A32 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A33 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A34 2.08693 -0.00000 0.00000 0.00000 0.00000 2.08693 A35 2.12920 0.00000 0.00000 0.00000 0.00000 2.12920 A36 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 A37 2.06962 0.00000 0.00000 -0.00000 -0.00000 2.06962 A38 2.14910 -0.00000 0.00000 -0.00000 -0.00000 2.14910 A39 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A40 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 A41 2.09599 -0.00000 0.00000 -0.00000 -0.00000 2.09599 A42 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A43 2.23311 -0.00000 0.00000 -0.00000 -0.00000 2.23311 A44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A45 2.00709 0.00000 0.00000 0.00000 0.00000 2.00709 A46 1.96760 0.00000 0.00000 0.00000 0.00000 1.96760 A47 2.18608 -0.00000 0.00000 -0.00000 -0.00000 2.18608 A48 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 A49 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A50 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A51 2.23214 -0.00000 0.00000 -0.00000 -0.00000 2.23214 A52 2.00276 -0.00000 0.00000 -0.00000 -0.00000 2.00276 A53 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A54 2.18108 -0.00000 0.00000 -0.00000 -0.00000 2.18108 A55 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A56 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A57 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A58 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A59 2.10386 0.00000 0.00000 0.00000 0.00000 2.10386 A60 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A61 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A62 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A63 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A64 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A65 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A67 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A69 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A70 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A71 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A74 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 -0.01465 -0.00000 0.00000 -0.00000 -0.00000 -0.01466 D2 3.06943 -0.00000 0.00000 -0.00000 -0.00000 3.06943 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D5 -2.98256 -0.00000 0.00000 -0.00000 -0.00000 -2.98256 D6 -0.93803 -0.00000 0.00000 -0.00000 -0.00000 -0.93803 D7 1.21066 -0.00000 0.00000 -0.00000 -0.00000 1.21066 D8 0.00315 0.00000 0.00000 0.00001 0.00001 0.00315 D9 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D10 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D11 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13384 D12 -0.01324 0.00000 0.00000 0.00001 0.00001 -0.01323 D13 -3.03353 0.00000 0.00000 0.00000 0.00000 -3.03353 D14 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00625 D15 -3.12509 -0.00000 0.00000 -0.00000 -0.00000 -3.12509 D16 0.01654 -0.00000 0.00000 -0.00000 -0.00000 0.01654 D17 -3.12871 -0.00000 0.00000 -0.00000 -0.00000 -3.12872 D18 3.02358 -0.00000 0.00000 -0.00000 -0.00000 3.02358 D19 -0.12168 -0.00000 0.00000 -0.00000 -0.00000 -0.12168 D20 1.72706 0.00000 0.00000 0.00000 0.00000 1.72706 D21 -0.39095 0.00000 0.00000 0.00000 0.00000 -0.39094 D22 -2.47030 0.00000 0.00000 0.00000 0.00000 -2.47030 D23 -1.26722 -0.00000 0.00000 -0.00000 -0.00000 -1.26722 D24 2.89795 -0.00000 0.00000 -0.00000 -0.00000 2.89795 D25 0.81860 -0.00000 0.00000 -0.00000 -0.00000 0.81860 D26 0.02004 0.00000 0.00000 0.00000 0.00000 0.02004 D27 -3.06622 0.00000 0.00000 0.00000 0.00000 -3.06622 D28 -0.01622 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D30 1.18758 0.00000 0.00000 0.00000 0.00000 1.18758 D31 -0.88733 0.00000 0.00000 0.00000 0.00000 -0.88733 D32 -2.98648 -0.00000 0.00000 0.00000 0.00000 -2.98648 D33 -3.00494 0.00000 0.00000 0.00000 0.00000 -3.00494 D34 1.20334 0.00000 0.00000 0.00000 0.00000 1.20334 D35 -0.89582 -0.00000 0.00000 0.00000 0.00000 -0.89581 D36 -0.91277 0.00000 0.00000 0.00000 0.00000 -0.91277 D37 -2.98767 0.00000 0.00000 0.00000 0.00000 -2.98767 D38 1.19636 -0.00000 0.00000 0.00000 0.00000 1.19636 D39 -0.08353 -0.00000 0.00000 -0.00000 -0.00000 -0.08353 D40 -3.10279 -0.00000 0.00000 -0.00000 -0.00000 -3.10279 D41 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 D42 -1.10746 -0.00000 0.00000 -0.00000 -0.00000 -1.10746 D43 -2.25982 0.00000 0.00000 -0.00000 -0.00000 -2.25982 D44 1.00411 0.00000 0.00000 -0.00000 -0.00000 1.00411 D45 0.20831 -0.00000 0.00000 -0.00000 -0.00000 0.20831 D46 -2.95903 -0.00000 0.00000 -0.00000 -0.00000 -2.95903 D47 -1.81544 -0.00000 0.00000 -0.00000 -0.00000 -1.81544 D48 1.30040 -0.00000 0.00000 -0.00000 -0.00000 1.30040 D49 2.37538 -0.00000 0.00000 -0.00000 -0.00000 2.37538 D50 -0.79196 -0.00000 0.00000 -0.00000 -0.00000 -0.79196 D51 -3.04085 -0.00000 0.00000 -0.00000 -0.00000 -3.04085 D52 0.04488 -0.00000 0.00000 -0.00000 -0.00000 0.04488 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D55 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01090 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03185 -0.00000 0.00000 -0.00000 -0.00000 -3.03185 D58 0.04799 0.00000 0.00000 0.00000 0.00000 0.04799 D59 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D60 -0.03599 -0.00000 0.00000 -0.00000 -0.00000 -0.03599 D61 0.05605 -0.00000 0.00000 -0.00000 -0.00000 0.05605 D62 -3.12320 -0.00000 0.00000 -0.00000 -0.00000 -3.12320 D63 -3.11991 0.00000 0.00000 -0.00000 -0.00000 -3.11991 D64 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D65 0.05977 0.00000 0.00000 0.00000 0.00000 0.05977 D66 -3.04431 0.00000 0.00000 0.00000 0.00000 -3.04431 D67 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D68 3.07297 0.00000 0.00000 0.00000 0.00000 3.07297 D69 3.05417 0.00000 0.00000 0.00000 0.00000 3.05418 D70 -0.02421 -0.00000 0.00000 -0.00000 -0.00000 -0.02421 D71 0.03387 -0.00000 0.00000 -0.00000 -0.00000 0.03387 D72 3.11296 0.00000 0.00000 0.00000 0.00000 3.11296 D73 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D74 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D75 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D76 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D77 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12652 D78 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D79 -3.08459 0.00000 0.00000 0.00000 0.00000 -3.08459 D80 0.05399 0.00000 0.00000 0.00000 0.00000 0.05399 D81 0.06361 -0.00000 0.00000 -0.00000 -0.00000 0.06361 D82 -3.08100 -0.00000 0.00000 -0.00000 -0.00000 -3.08100 D83 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D84 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D87 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D88 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D91 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D93 3.13534 -0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D96 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D100 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.082471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174857 5.357614 7.774962 2 9 0 0.039608 7.368134 1.069591 3 9 0 2.828312 10.167436 4.825082 4 8 0 2.568637 5.935590 5.052016 5 1 0 1.619176 5.751971 5.047411 6 7 0 4.947064 6.167917 1.653121 7 7 0 4.799587 8.214659 2.636584 8 7 0 4.641190 7.222417 3.555813 9 7 0 1.772407 7.738698 8.786446 10 7 0 0.084540 9.096538 16.080129 11 6 0 4.982948 7.521862 1.522108 12 6 0 4.720427 6.019616 2.947663 13 6 0 4.278864 7.531954 4.918028 14 6 0 2.759086 7.335060 5.156841 15 6 0 1.972236 8.099950 4.047474 16 6 0 1.290814 7.382803 3.062269 17 6 0 0.697463 8.074379 2.014988 18 6 0 0.725165 9.468180 1.939163 19 6 0 1.427211 10.161287 2.904992 20 6 0 2.045515 9.486981 3.924086 21 6 0 2.369541 7.854640 6.483500 22 6 0 2.085676 7.135573 7.626544 23 6 0 1.805847 5.513284 9.415474 24 6 0 1.625906 6.854770 9.786220 25 6 0 1.295625 7.315511 11.137357 26 6 0 1.203363 6.420592 12.213677 27 6 0 0.891793 6.872697 13.484795 28 6 0 0.666040 8.240709 13.701973 29 6 0 0.757015 9.144982 12.631658 30 6 0 1.069205 8.681610 11.365658 31 6 0 0.346537 8.710746 15.008304 32 1 0 5.158812 8.018007 0.577438 33 1 0 4.610646 5.090837 3.488155 34 1 0 1.256597 6.300147 3.066248 35 1 0 0.164397 9.958029 1.144179 36 1 0 2.316753 8.932613 6.594998 37 1 0 1.725470 4.634653 10.041116 38 1 0 1.380375 5.360355 12.065936 39 1 0 0.823314 6.175946 14.312817 40 1 0 0.582281 10.201758 12.802084 41 1 0 1.142083 9.372496 10.533021 42 1 0 4.564310 8.564045 5.112239 43 1 0 4.818309 6.868951 5.598841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318708 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811326 4.930302 4.245874 0.000000 5 H 2.811376 4.574939 4.583424 0.967064 0.000000 6 N 6.768949 5.085682 5.526897 4.154922 4.771693 7 N 6.438544 5.082270 3.533947 4.000701 4.689556 8 N 5.230823 5.232312 3.683844 2.861821 3.676906 9 N 2.618134 7.917686 4.765093 4.222694 4.236855 10 N 9.344772 15.109786 11.634053 11.738040 11.630223 11 C 7.188013 4.966388 4.748805 4.561294 5.184133 12 C 5.497363 5.220702 4.930437 3.010908 3.754775 13 C 4.161331 5.727879 3.009735 2.343333 3.202971 14 C 3.332593 4.909406 2.852580 1.416253 1.953852 15 C 4.632023 3.624692 2.368975 2.459523 2.576341 16 C 5.205036 2.352976 3.636700 2.772427 2.590024 17 C 6.537646 1.351048 4.100980 4.159237 3.929214 18 C 7.283881 2.374096 3.638780 5.056425 4.926528 19 C 6.881196 3.618817 2.376945 4.875354 4.906004 20 C 5.647801 4.081827 1.373894 3.762746 3.923509 21 C 2.817964 5.914025 2.882681 2.402403 2.654547 22 C 1.786371 6.872707 4.194269 2.881215 2.963765 23 C 1.688692 8.730053 6.616515 4.449714 4.378561 24 C 2.566707 8.874655 6.085428 4.913891 4.865442 25 C 3.988999 10.145948 7.094183 6.368369 6.295776 26 C 4.666467 11.244679 8.442194 7.306749 7.209391 27 C 6.045156 12.454275 9.465519 8.648799 8.542515 28 C 6.761525 12.677968 9.337393 9.151787 9.055591 29 C 6.319962 11.719780 8.141150 8.428116 8.353242 30 C 5.016424 10.430450 6.934067 7.046346 6.986093 31 C 8.179699 14.006588 10.582021 10.571986 10.468684 32 H 8.233228 5.183705 5.300354 5.573807 6.135520 33 H 4.937708 5.650657 5.544001 2.707226 3.437625 34 H 4.889127 2.570661 4.529869 2.407826 2.087335 35 H 8.317035 2.593972 4.548554 6.101768 5.919673 36 H 3.767369 6.177629 2.217901 3.380294 3.605291 37 H 2.420759 9.529025 7.683422 5.224413 5.118280 38 H 4.363904 11.258261 8.811046 7.137081 7.033497 39 H 6.726059 13.319855 10.486616 9.426895 9.309183 40 H 7.160585 12.082024 8.287243 9.066937 9.000595 41 H 4.979236 9.735985 6.004654 6.624861 6.589972 42 H 4.804246 6.184346 2.380548 3.300774 4.072563 43 H 3.742658 6.602974 3.929223 2.496238 3.433099 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964303 6.871038 5.987986 0.000000 10 N 15.503532 14.273692 13.458598 7.608577 0.000000 11 C 1.360742 1.325008 2.083848 7.945136 15.440530 12 C 1.322571 2.218389 1.350131 6.762947 14.262558 13 C 3.600931 2.437668 1.443164 4.614079 12.026336 14 C 4.292496 3.359916 2.473518 3.782921 11.383067 15 C 4.279635 3.161911 2.852211 4.756920 12.220531 16 C 4.102416 3.631072 3.390328 5.755414 13.185471 17 C 4.671687 4.151323 4.318908 6.864461 14.115547 18 C 5.366376 4.319563 4.795025 7.139546 14.160348 19 C 5.468414 3.903117 4.403429 6.370211 13.286109 20 C 4.959078 3.295660 3.464304 5.174324 12.319385 21 C 5.728981 4.564373 3.759181 2.381926 9.942777 22 C 6.693704 5.781820 4.807186 1.344347 8.905786 23 C 8.399400 7.887538 6.730225 2.312847 7.760169 24 C 8.811876 7.939701 6.931455 1.342512 6.856720 25 C 10.227449 9.238472 8.287417 2.435815 5.391639 26 C 11.207340 10.386155 9.349876 3.715795 4.833415 27 C 12.527188 11.608419 10.619084 4.857975 3.511821 28 C 12.953705 11.812271 10.944555 5.063445 2.593494 29 C 12.122198 10.821709 10.057536 4.218331 3.513762 30 C 10.755920 9.504238 8.711027 2.834769 4.834042 31 C 14.352412 13.158086 12.321473 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884456 16.347626 33 H 2.154212 3.243322 2.132872 6.568002 13.967429 34 H 3.953981 4.050031 3.541994 5.920823 13.362433 35 H 6.123551 5.172195 5.774187 8.118828 14.960988 36 H 6.243735 4.727470 4.190993 2.554249 9.745632 37 H 9.115264 8.780304 7.566842 3.348357 7.685749 38 H 11.036310 10.428363 9.301740 4.070044 5.634891 39 H 13.314401 12.502060 11.462303 5.820975 3.492711 40 H 12.634183 11.183543 10.528282 4.858849 3.494973 41 H 10.178400 8.779045 8.096173 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687826 11.859447 43 H 4.009579 3.253651 2.080930 4.493863 11.714440 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265177 3.233840 1.550975 0.000000 15 C 3.971907 3.618001 2.530023 1.560412 0.000000 16 C 4.002910 3.692379 3.520587 2.558385 1.396160 17 C 4.348976 4.612611 4.642015 3.829898 2.399312 18 C 4.700086 5.373248 5.025076 4.363541 2.805747 19 C 4.639202 5.291553 4.370084 3.851269 2.418972 20 C 4.273137 4.486778 3.130160 2.580626 1.394435 21 C 5.617477 4.625595 2.490049 1.477070 2.480374 22 C 6.768126 5.484451 3.507599 2.567627 3.708454 23 C 8.742630 7.112224 5.515239 4.729005 5.961036 24 C 8.944847 7.552444 5.585343 4.790191 5.882485 25 C 10.300095 8.971049 6.901204 6.157003 7.165166 26 C 11.393318 9.919150 7.995019 7.283918 8.372472 27 C 12.659575 11.243547 9.235603 8.547244 9.577919 28 C 12.942239 11.705832 9.524312 8.844226 9.743476 29 C 11.996463 10.920454 8.631649 7.947138 8.732529 30 C 10.656354 9.554072 7.293528 6.574063 7.396595 31 C 14.310389 13.108477 10.893412 10.235440 11.097557 32 H 1.081430 3.131088 4.455477 5.214981 4.711913 33 H 3.148624 1.080192 2.848451 3.354001 4.040892 34 H 4.214575 3.477194 3.752404 2.774724 2.171229 35 H 5.412594 6.286578 6.087415 5.451040 3.892282 36 H 5.901951 5.250358 2.936657 2.194569 2.702203 37 H 9.566642 7.823361 6.415622 5.675976 6.927693 38 H 11.350020 9.733113 8.013094 7.316823 8.494199 39 H 13.517258 12.015767 10.101566 9.429881 10.507097 40 H 12.401031 11.477116 9.107739 8.450218 9.110037 41 H 9.968632 9.032387 6.689928 5.972366 6.661145 42 H 3.761707 3.344231 1.088305 2.184314 2.840415 43 H 4.131966 2.785623 1.092739 2.157086 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094948 4.360542 3.052889 22 C 4.639561 5.856454 6.295899 5.646377 4.386220 23 C 6.642558 7.909167 8.526682 8.008350 6.782555 24 C 6.752971 7.920953 8.319709 7.637004 6.439660 25 C 8.075370 9.173402 9.463942 8.711348 7.570264 26 C 9.202269 10.344284 10.727633 10.034666 8.878586 27 C 10.442627 11.534222 11.834945 11.092057 9.978613 28 C 10.692504 11.688211 11.826830 10.992852 9.953051 29 C 9.744917 10.670680 10.697426 9.802554 8.809030 30 C 8.407275 9.377737 9.465510 8.596539 7.548431 31 C 12.056651 13.013622 13.096546 12.237732 11.240505 32 H 4.641043 4.687576 4.859478 4.892444 4.801099 33 H 4.056572 5.136609 6.054542 6.015297 5.108426 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991821 4.933068 4.949423 3.989620 2.741289 37 H 7.513026 8.792454 9.487110 9.030886 7.814447 38 H 9.228452 10.433305 10.947834 10.342825 9.152113 39 H 11.324746 12.444134 12.804521 12.099012 10.971894 40 H 10.164276 10.995474 10.888600 9.933175 9.026118 41 H 7.732601 8.627843 8.604497 7.674002 6.671380 42 H 4.038995 4.978478 5.062105 4.155059 2.933913 43 H 4.375095 5.592712 6.074789 5.440206 4.165005 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431131 0.000000 24 C 3.529971 2.225857 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386669 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485759 5.554658 4.963176 3.754538 2.422808 30 C 5.119592 4.171861 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533628 7.740332 9.778901 9.931577 11.266304 33 H 4.651156 5.261434 6.571033 7.189281 8.628374 34 H 3.915700 4.709735 6.421332 6.752927 8.134820 35 H 6.147785 7.326570 9.532284 9.297909 10.398375 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841464 3.494927 1.081610 2.236919 2.928056 38 H 6.193827 4.832914 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973361 6.200637 5.911686 4.624599 3.407432 41 H 4.495460 3.787057 4.072225 2.670344 2.149415 42 H 2.683397 3.808659 5.952654 5.779441 6.967438 43 H 2.784002 3.413202 5.047717 5.265528 6.579049 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393521 13.642545 13.874005 12.882162 11.556425 33 H 9.461108 10.813774 11.393143 10.718685 9.353637 34 H 9.148377 10.440642 10.827428 9.991983 8.636359 35 H 11.667335 12.741240 12.684599 11.531453 10.340530 36 H 6.254553 7.330966 7.328893 6.238521 4.937466 37 H 2.860454 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412410 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145767 1.084399 42 H 8.143756 9.297727 9.438463 8.448351 7.164833 43 H 7.551484 8.809416 9.207813 8.434153 7.113206 31 32 33 34 35 31 C 0.000000 32 H 15.227862 0.000000 33 H 12.806256 4.164263 0.000000 34 H 12.216869 4.936851 3.590276 0.000000 35 H 13.921309 5.387862 6.996636 4.274033 0.000000 36 H 8.643766 6.717502 5.447354 4.528342 5.949416 37 H 6.571829 10.620552 7.174514 7.186271 10.484788 38 H 4.577278 12.382459 9.169821 9.049470 11.912262 39 H 2.671372 14.520687 11.519316 11.255597 13.716827 40 H 2.673219 13.234628 11.362153 10.510175 11.667938 41 H 4.593361 10.820461 8.943918 8.074970 9.457752 42 H 10.758403 4.606084 3.834445 4.500253 6.086701 43 H 10.579553 5.162437 2.767636 4.407194 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178446 0.000000 39 H 8.330324 4.630000 2.454380 0.000000 40 H 6.568640 6.318424 4.961658 4.306689 0.000000 41 H 4.132961 4.798903 4.301615 4.960484 2.479859 42 H 2.717707 6.913245 8.291861 10.215121 8.813193 43 H 3.392464 5.855899 7.477872 9.611120 8.996568 41 42 43 41 H 0.000000 42 H 6.461432 0.000000 43 H 6.642929 1.781751 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): 0.3449986 0.0570266 0.0542945 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 2809.4440272597 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2172 425. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2669 2460. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001497 0.000000159 0.000000437 2 9 0.000001996 0.000000205 -0.000000767 3 9 0.000002285 -0.000000839 -0.000000293 4 8 -0.000000280 -0.000000557 0.000000393 5 1 -0.000000418 0.000000002 0.000000103 6 7 0.000000801 -0.000002569 0.000001219 7 7 0.000001440 -0.000002322 0.000000767 8 7 0.000001283 -0.000002079 0.000001003 9 7 -0.000000537 0.000000597 -0.000000179 10 7 -0.000002464 0.000002862 -0.000001037 11 6 0.000002436 -0.000002653 0.000001139 12 6 0.000000483 -0.000002190 0.000001209 13 6 0.000000704 -0.000001610 0.000000799 14 6 0.000000492 -0.000000635 0.000000281 15 6 0.000001332 -0.000000323 -0.000000225 16 6 0.000001327 -0.000000164 -0.000000233 17 6 0.000002053 0.000000017 -0.000000597 18 6 0.000002972 -0.000000009 -0.000000875 19 6 0.000002989 -0.000000369 -0.000000733 20 6 0.000002192 -0.000000446 -0.000000244 21 6 0.000000306 -0.000000192 0.000000003 22 6 -0.000000652 0.000000171 0.000000014 23 6 -0.000002272 0.000000623 0.000000245 24 6 -0.000001431 0.000000829 -0.000000025 25 6 -0.000001711 0.000001284 -0.000000275 26 6 -0.000002636 0.000001512 -0.000000125 27 6 -0.000002832 0.000001943 -0.000000335 28 6 -0.000002101 0.000002096 -0.000000668 29 6 -0.000001178 0.000001836 -0.000000774 30 6 -0.000000983 0.000001430 -0.000000608 31 6 -0.000002298 0.000002522 -0.000000855 32 1 0.000002581 -0.000002903 0.000001019 33 1 -0.000000218 -0.000002076 0.000001346 34 1 0.000000641 -0.000000145 -0.000000115 35 1 0.000003509 0.000000160 -0.000001156 36 1 0.000000925 -0.000000155 -0.000000178 37 1 -0.000002903 0.000000799 0.000000383 38 1 -0.000003204 0.000001372 0.000000103 39 1 -0.000003547 0.000002111 -0.000000236 40 1 -0.000000610 0.000001988 -0.000001044 41 1 -0.000000267 0.000001256 -0.000000702 42 1 0.000001234 -0.000001730 0.000000706 43 1 0.000000055 -0.000001808 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000038 Search for a local minimum. Step number 40 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 40 DE= 5.46D-12 DEPred=-5.08D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00253 0.00588 0.00694 0.00955 0.01146 Eigenvalues --- 0.01246 0.01523 0.01581 0.01668 0.01799 Eigenvalues --- 0.01804 0.01828 0.01977 0.02040 0.02046 Eigenvalues --- 0.02060 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02245 Eigenvalues --- 0.02275 0.02287 0.02390 0.02435 0.02454 Eigenvalues --- 0.02467 0.03252 0.03679 0.04651 0.05340 Eigenvalues --- 0.05473 0.05636 0.06591 0.07097 0.07503 Eigenvalues --- 0.08489 0.08568 0.09202 0.12645 0.13337 Eigenvalues --- 0.15184 0.15297 0.15861 0.15982 0.15998 Eigenvalues --- 0.16002 0.16005 0.16033 0.16045 0.16156 Eigenvalues --- 0.16412 0.17491 0.20342 0.21485 0.22124 Eigenvalues --- 0.22940 0.23162 0.23406 0.23632 0.23949 Eigenvalues --- 0.24041 0.24168 0.24629 0.24935 0.24969 Eigenvalues --- 0.25048 0.25114 0.25912 0.26090 0.26270 Eigenvalues --- 0.26803 0.30764 0.32202 0.33805 0.34072 Eigenvalues --- 0.34258 0.34665 0.34859 0.35032 0.35113 Eigenvalues --- 0.35146 0.35184 0.35280 0.35489 0.35674 Eigenvalues --- 0.35852 0.36317 0.36893 0.37802 0.39625 Eigenvalues --- 0.40450 0.41356 0.41616 0.41763 0.42319 Eigenvalues --- 0.43273 0.43725 0.44393 0.45100 0.45415 Eigenvalues --- 0.45833 0.46504 0.46673 0.46857 0.48842 Eigenvalues --- 0.48999 0.50936 0.51187 0.51607 0.52262 Eigenvalues --- 0.53108 0.54000 0.54641 0.55106 0.56136 Eigenvalues --- 0.59060 0.65789 1.22419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.94222504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52678598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000163 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 3.37575 0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19117 0.00000 0.00000 0.00000 0.00000 3.19117 R3 2.55311 0.00000 0.00000 0.00000 0.00000 2.55311 R4 2.59628 -0.00000 0.00000 -0.00000 -0.00000 2.59628 R5 1.82749 0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.67633 -0.00000 0.00000 -0.00000 -0.00000 2.67633 R7 2.57143 -0.00000 0.00000 -0.00000 -0.00000 2.57143 R8 2.49930 -0.00000 0.00000 -0.00000 -0.00000 2.49930 R9 2.57351 -0.00000 0.00000 -0.00000 -0.00000 2.57351 R10 2.50390 0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 -0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72718 0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 0.00000 0.00000 0.00000 0.00000 2.54045 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 0.00000 0.00000 -0.00000 -0.00000 2.04361 R17 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R18 2.93092 -0.00000 0.00000 0.00000 0.00000 2.93092 R19 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 -0.00000 0.00000 0.00000 0.00000 2.94875 R22 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R23 2.63836 -0.00000 0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R25 2.62335 0.00000 0.00000 0.00000 0.00000 2.62335 R26 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 -0.00000 0.00000 -0.00000 -0.00000 2.60898 R29 2.05834 0.00000 0.00000 -0.00000 -0.00000 2.05834 R30 2.58799 -0.00000 0.00000 -0.00000 -0.00000 2.58799 R31 2.60767 0.00000 0.00000 0.00000 0.00000 2.60767 R32 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.76891 0.00000 0.00000 0.00000 0.00000 2.76891 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R38 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65341 -0.00000 0.00000 -0.00000 -0.00000 2.65341 R43 2.69212 0.00000 0.00000 -0.00000 -0.00000 2.69212 R44 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R45 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54885 0.00000 0.00000 0.00000 0.00000 1.54885 A2 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A3 1.78271 -0.00000 0.00000 -0.00000 -0.00000 1.78271 A4 1.77509 -0.00000 0.00000 -0.00000 -0.00000 1.77509 A5 1.91583 -0.00000 0.00000 -0.00000 -0.00000 1.91583 A6 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 -0.00000 0.00000 -0.00000 -0.00000 2.25362 A8 1.95257 0.00000 0.00000 0.00000 0.00000 1.95257 A9 2.02152 0.00000 0.00000 0.00000 0.00000 2.02152 A10 2.14705 -0.00000 0.00000 0.00000 0.00000 2.14705 A11 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A12 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A13 2.21879 -0.00000 0.00000 -0.00000 -0.00000 2.21879 A14 2.13489 0.00000 0.00000 0.00000 0.00000 2.13489 A15 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A16 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A17 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A18 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A19 1.88681 -0.00000 0.00000 -0.00000 -0.00000 1.88681 A20 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 -0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 -0.00000 0.00000 -0.00000 -0.00000 1.94330 A23 1.95909 0.00000 0.00000 0.00000 0.00000 1.95909 A24 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A25 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A26 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A27 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A28 2.12233 -0.00000 0.00000 -0.00000 -0.00000 2.12233 A29 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 A30 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A31 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A32 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A33 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A34 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A35 2.12920 -0.00000 0.00000 -0.00000 -0.00000 2.12920 A36 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 A37 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A38 2.14910 0.00000 0.00000 0.00000 0.00000 2.14910 A39 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A40 2.05393 -0.00000 0.00000 -0.00000 -0.00000 2.05393 A41 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A42 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A43 2.23311 0.00000 0.00000 0.00000 0.00000 2.23311 A44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A45 2.00709 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2.09211 A64 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A65 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A67 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A71 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 A74 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01465 D2 3.06943 0.00000 0.00000 0.00000 0.00000 3.06943 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D5 -2.98256 0.00000 0.00000 0.00000 0.00000 -2.98256 D6 -0.93803 0.00000 0.00000 0.00000 0.00000 -0.93803 D7 1.21066 0.00000 0.00000 0.00000 0.00000 1.21066 D8 0.00315 -0.00000 0.00000 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0.00000 -3.11991 D64 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D65 0.05977 -0.00000 0.00000 -0.00000 -0.00000 0.05977 D66 -3.04431 -0.00000 0.00000 -0.00000 -0.00000 -3.04431 D67 -0.02929 -0.00000 0.00000 0.00000 0.00000 -0.02929 D68 3.07297 -0.00000 0.00000 -0.00000 -0.00000 3.07297 D69 3.05418 -0.00000 0.00000 -0.00000 -0.00000 3.05417 D70 -0.02421 0.00000 0.00000 0.00000 0.00000 -0.02421 D71 0.03387 0.00000 0.00000 0.00000 0.00000 0.03387 D72 3.11296 -0.00000 0.00000 -0.00000 -0.00000 3.11296 D73 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D74 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D75 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D76 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D77 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D78 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D79 -3.08459 -0.00000 0.00000 0.00000 0.00000 -3.08459 D80 0.05399 -0.00000 0.00000 0.00000 0.00000 0.05399 D81 0.06361 0.00000 0.00000 0.00000 0.00000 0.06361 D82 -3.08100 0.00000 0.00000 0.00000 0.00000 -3.08100 D83 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D84 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D87 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D88 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D93 3.13534 0.00000 0.00000 -0.00000 -0.00000 3.13534 D94 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D95 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D96 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D100 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.391081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174860 5.357613 7.774963 2 9 0 0.039607 7.368136 1.069591 3 9 0 2.828312 10.167435 4.825082 4 8 0 2.568636 5.935590 5.052015 5 1 0 1.619176 5.751971 5.047409 6 7 0 4.947066 6.167916 1.653122 7 7 0 4.799586 8.214659 2.636583 8 7 0 4.641189 7.222416 3.555813 9 7 0 1.772408 7.738697 8.786446 10 7 0 0.084540 9.096539 16.080128 11 6 0 4.982952 7.521861 1.522109 12 6 0 4.720427 6.019616 2.947663 13 6 0 4.278863 7.531955 4.918028 14 6 0 2.759085 7.335060 5.156840 15 6 0 1.972235 8.099950 4.047474 16 6 0 1.290813 7.382804 3.062269 17 6 0 0.697461 8.074381 2.014988 18 6 0 0.725164 9.468181 1.939163 19 6 0 1.427210 10.161288 2.904993 20 6 0 2.045513 9.486981 3.924087 21 6 0 2.369541 7.854639 6.483500 22 6 0 2.085676 7.135572 7.626544 23 6 0 1.805847 5.513283 9.415475 24 6 0 1.625906 6.854770 9.786220 25 6 0 1.295625 7.315511 11.137358 26 6 0 1.203365 6.420592 12.213678 27 6 0 0.891794 6.872697 13.484795 28 6 0 0.666040 8.240709 13.701973 29 6 0 0.757014 9.144982 12.631657 30 6 0 1.069205 8.681610 11.365658 31 6 0 0.346536 8.710747 15.008303 32 1 0 5.158818 8.018005 0.577439 33 1 0 4.610645 5.090836 3.488156 34 1 0 1.256596 6.300148 3.066247 35 1 0 0.164396 9.958031 1.144179 36 1 0 2.316751 8.932612 6.594998 37 1 0 1.725470 4.634652 10.041117 38 1 0 1.380377 5.360355 12.065937 39 1 0 0.823315 6.175947 14.312817 40 1 0 0.582280 10.201758 12.802083 41 1 0 1.142082 9.372495 10.533020 42 1 0 4.564308 8.564045 5.112238 43 1 0 4.818308 6.868952 5.598841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318711 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811329 4.930302 4.245874 0.000000 5 H 2.811380 4.574939 4.583423 0.967064 0.000000 6 N 6.768948 5.085685 5.526898 4.154922 4.771692 7 N 6.438544 5.082270 3.533947 4.000700 4.689554 8 N 5.230822 5.232313 3.683844 2.861820 3.676905 9 N 2.618134 7.917687 4.765092 4.222695 4.236857 10 N 9.344772 15.109786 11.634052 11.738042 11.630225 11 C 7.188014 4.966394 4.748808 4.561295 5.184134 12 C 5.497362 5.220703 4.930437 3.010907 3.754773 13 C 4.161331 5.727879 3.009733 2.343333 3.202970 14 C 3.332594 4.909406 2.852579 1.416253 1.953852 15 C 4.632025 3.624692 2.368974 2.459523 2.576340 16 C 5.205039 2.352977 3.636700 2.772426 2.590023 17 C 6.537649 1.351048 4.100979 4.159237 3.929214 18 C 7.283883 2.374097 3.638780 5.056425 4.926527 19 C 6.881198 3.618817 2.376945 4.875354 4.906003 20 C 5.647802 4.081827 1.373894 3.762746 3.923508 21 C 2.817964 5.914025 2.882681 2.402403 2.654547 22 C 1.786371 6.872708 4.194269 2.881216 2.963767 23 C 1.688692 8.730055 6.616515 4.449716 4.378563 24 C 2.566707 8.874656 6.085428 4.913892 4.865444 25 C 3.988999 10.145949 7.094182 6.368370 6.295778 26 C 4.666467 11.244681 8.442194 7.306751 7.209394 27 C 6.045157 12.454276 9.465518 8.648801 8.542517 28 C 6.761525 12.677969 9.337392 9.151788 9.055593 29 C 6.319962 11.719779 8.141148 8.428117 8.353243 30 C 5.016424 10.430450 6.934066 7.046347 6.986095 31 C 8.179699 14.006588 10.582020 10.571987 10.468686 32 H 8.233229 5.183712 5.300357 5.573807 6.135521 33 H 4.937706 5.650658 5.544000 2.707224 3.437624 34 H 4.889130 2.570661 4.529868 2.407826 2.087334 35 H 8.317037 2.593972 4.548554 6.101768 5.919673 36 H 3.767369 6.177629 2.217901 3.380294 3.605291 37 H 2.420759 9.529027 7.683422 5.224415 5.118283 38 H 4.363905 11.258263 8.811045 7.137084 7.033500 39 H 6.726060 13.319856 10.486616 9.426897 9.309186 40 H 7.160585 12.082023 8.287242 9.066937 9.000596 41 H 4.979236 9.735985 6.004653 6.624862 6.589973 42 H 4.804246 6.184345 2.380546 3.300774 4.072563 43 H 3.742656 6.602975 3.929221 2.496238 3.433099 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964302 6.871037 5.987985 0.000000 10 N 15.503532 14.273692 13.458598 7.608576 0.000000 11 C 1.360742 1.325008 2.083848 7.945137 15.440531 12 C 1.322571 2.218389 1.350131 6.762946 14.262557 13 C 3.600931 2.437668 1.443164 4.614078 12.026336 14 C 4.292496 3.359916 2.473518 3.782921 11.383067 15 C 4.279637 3.161911 2.852212 4.756920 12.220530 16 C 4.102418 3.631071 3.390330 5.755414 13.185471 17 C 4.671691 4.151323 4.318909 6.864461 14.115546 18 C 5.366380 4.319563 4.795026 7.139546 14.160346 19 C 5.468417 3.903118 4.403430 6.370211 13.286107 20 C 4.959081 3.295662 3.464306 5.174323 12.319383 21 C 5.728981 4.564373 3.759181 2.381925 9.942777 22 C 6.693704 5.781820 4.807186 1.344347 8.905786 23 C 8.399400 7.887539 6.730225 2.312847 7.760169 24 C 8.811876 7.939701 6.931455 1.342513 6.856720 25 C 10.227449 9.238472 8.287417 2.435815 5.391639 26 C 11.207340 10.386155 9.349876 3.715795 4.833415 27 C 12.527188 11.608420 10.619084 4.857975 3.511821 28 C 12.953705 11.812271 10.944555 5.063445 2.593494 29 C 12.122198 10.821709 10.057535 4.218330 3.513762 30 C 10.755920 9.504237 8.711027 2.834769 4.834042 31 C 14.352412 13.158086 12.321473 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884458 16.347627 33 H 2.154212 3.243322 2.132872 6.568001 13.967428 34 H 3.953982 4.050029 3.541995 5.920824 13.362433 35 H 6.123555 5.172194 5.774188 8.118829 14.960986 36 H 6.243736 4.727470 4.190994 2.554248 9.745631 37 H 9.115264 8.780305 7.566842 3.348357 7.685749 38 H 11.036310 10.428363 9.301740 4.070045 5.634891 39 H 13.314401 12.502061 11.462303 5.820975 3.492711 40 H 12.634182 11.183542 10.528282 4.858849 3.494973 41 H 10.178399 8.779045 8.096172 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687825 11.859447 43 H 4.009579 3.253651 2.080930 4.493861 11.714439 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265179 3.233839 1.550975 0.000000 15 C 3.971911 3.618002 2.530023 1.560412 0.000000 16 C 4.002915 3.692380 3.520587 2.558385 1.396160 17 C 4.348982 4.612613 4.642015 3.829899 2.399312 18 C 4.700092 5.373249 5.025076 4.363541 2.805747 19 C 4.639208 5.291554 4.370083 3.851269 2.418972 20 C 4.273142 4.486779 3.130159 2.580626 1.394435 21 C 5.617479 4.625594 2.490049 1.477070 2.480374 22 C 6.768128 5.484450 3.507599 2.567627 3.708455 23 C 8.742631 7.112224 5.515240 4.729006 5.961037 24 C 8.944848 7.552444 5.585343 4.790191 5.882485 25 C 10.300096 8.971048 6.901204 6.157003 7.165166 26 C 11.393319 9.919150 7.995019 7.283919 8.372472 27 C 12.659576 11.243546 9.235603 8.547245 9.577919 28 C 12.942240 11.705831 9.524312 8.844226 9.743476 29 C 11.996463 10.920453 8.631648 7.947137 8.732529 30 C 10.656355 9.554071 7.293528 6.574063 7.396594 31 C 14.310389 13.108476 10.893411 10.235440 11.097556 32 H 1.081430 3.131088 4.455477 5.214983 4.711918 33 H 3.148624 1.080192 2.848451 3.354001 4.040892 34 H 4.214579 3.477195 3.752405 2.774725 2.171229 35 H 5.412600 6.286580 6.087415 5.451040 3.892282 36 H 5.901954 5.250358 2.936657 2.194569 2.702203 37 H 9.566643 7.823361 6.415623 5.675977 6.927694 38 H 11.350021 9.733112 8.013094 7.316824 8.494200 39 H 13.517259 12.015767 10.101566 9.429882 10.507097 40 H 12.401031 11.477115 9.107739 8.450217 9.110036 41 H 9.968633 9.032386 6.689927 5.972366 6.661143 42 H 3.761707 3.344231 1.088305 2.184314 2.840414 43 H 4.131966 2.785623 1.092739 2.157086 3.467309 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094948 4.360542 3.052889 22 C 4.639562 5.856454 6.295900 5.646377 4.386220 23 C 6.642559 7.909168 8.526683 8.008351 6.782555 24 C 6.752972 7.920954 8.319709 7.637004 6.439660 25 C 8.075370 9.173402 9.463942 8.711348 7.570263 26 C 9.202270 10.344284 10.727634 10.034666 8.878585 27 C 10.442628 11.534222 11.834945 11.092056 9.978612 28 C 10.692504 11.688211 11.826829 10.992851 9.953050 29 C 9.744916 10.670679 10.697425 9.802552 8.809028 30 C 8.407275 9.377736 9.465509 8.596538 7.548429 31 C 12.056651 13.013622 13.096545 12.237730 11.240503 32 H 4.641048 4.687583 4.859485 4.892451 4.801105 33 H 4.056573 5.136610 6.054543 6.015298 5.108427 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389451 36 H 3.991820 4.933067 4.949423 3.989620 2.741288 37 H 7.513028 8.792456 9.487111 9.030887 7.814447 38 H 9.228454 10.433306 10.947835 10.342825 9.152113 39 H 11.324747 12.444135 12.804521 12.099011 10.971893 40 H 10.164275 10.995472 10.888598 9.933173 9.026116 41 H 7.732600 8.627841 8.604496 7.674000 6.671378 42 H 4.038995 4.978477 5.062104 4.155057 2.933912 43 H 4.375096 5.592713 6.074789 5.440205 4.165005 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431132 0.000000 24 C 3.529971 2.225858 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386670 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119591 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533630 7.740334 9.778902 9.931578 11.266306 33 H 4.651155 5.261432 6.571032 7.189280 8.628373 34 H 3.915700 4.709736 6.421334 6.752928 8.134821 35 H 6.147785 7.326571 9.532286 9.297909 10.398375 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193828 4.832914 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973360 6.200637 5.911686 4.624599 3.407432 41 H 4.495459 3.787057 4.072224 2.670344 2.149415 42 H 2.683397 3.808659 5.952655 5.779441 6.967438 43 H 2.784001 3.413201 5.047718 5.265527 6.579048 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393523 13.642547 13.874007 12.882163 11.556426 33 H 9.461107 10.813773 11.393141 10.718684 9.353635 34 H 9.148378 10.440644 10.827428 9.991983 8.636359 35 H 11.667336 12.741240 12.684598 11.531452 10.340529 36 H 6.254553 7.330965 7.328893 6.238520 4.937465 37 H 2.860454 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145768 1.084399 42 H 8.143757 9.297727 9.438463 8.448351 7.164832 43 H 7.551484 8.809416 9.207812 8.434152 7.113205 31 32 33 34 35 31 C 0.000000 32 H 15.227863 0.000000 33 H 12.806255 4.164263 0.000000 34 H 12.216870 4.936855 3.590277 0.000000 35 H 13.921308 5.387870 6.996637 4.274033 0.000000 36 H 8.643765 6.717505 5.447354 4.528342 5.949415 37 H 6.571830 10.620554 7.174513 7.186274 10.484790 38 H 4.577278 12.382460 9.169820 9.049472 11.912264 39 H 2.671372 14.520689 11.519316 11.255599 13.716828 40 H 2.673219 13.234629 11.362151 10.510174 11.667937 41 H 4.593361 10.820463 8.943917 8.074969 9.457750 42 H 10.758402 4.606084 3.834446 4.500253 6.086700 43 H 10.579553 5.162436 2.767637 4.407195 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178447 0.000000 39 H 8.330323 4.630000 2.454380 0.000000 40 H 6.568639 6.318424 4.961658 4.306689 0.000000 41 H 4.132960 4.798903 4.301615 4.960484 2.479859 42 H 2.717707 6.913246 8.291862 10.215121 8.813192 43 H 3.392463 5.855900 7.477872 9.611119 8.996567 41 42 43 41 H 0.000000 42 H 6.461431 0.000000 43 H 6.642928 1.781751 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): 0.3449984 0.0570266 0.0542945 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 2809.4438872853 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3328 1160. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3212 3165. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001761 0.000000152 0.000000401 2 9 0.000002000 0.000000205 -0.000000741 3 9 0.000002251 -0.000000735 -0.000000189 4 8 -0.000000287 -0.000000590 0.000000476 5 1 -0.000000415 -0.000000014 0.000000145 6 7 0.000001303 -0.000002584 0.000001314 7 7 0.000002327 -0.000002303 0.000000888 8 7 0.000000806 -0.000002065 0.000000940 9 7 -0.000000645 0.000000525 -0.000000140 10 7 -0.000002465 0.000002863 -0.000001034 11 6 0.000001527 -0.000002612 0.000000986 12 6 0.000000549 -0.000002250 0.000001221 13 6 0.000000640 -0.000001606 0.000000802 14 6 0.000000471 -0.000000676 0.000000245 15 6 0.000001379 -0.000000457 -0.000000102 16 6 0.000001269 -0.000000174 -0.000000300 17 6 0.000002103 -0.000000020 -0.000000633 18 6 0.000002882 -0.000000106 -0.000000870 19 6 0.000002993 -0.000000082 -0.000000720 20 6 0.000002310 -0.000000501 -0.000000424 21 6 0.000000337 -0.000000214 0.000000038 22 6 -0.000000437 0.000000158 0.000000097 23 6 -0.000002042 0.000000692 0.000000196 24 6 -0.000001536 0.000000848 -0.000000088 25 6 -0.000001707 0.000001261 -0.000000286 26 6 -0.000002626 0.000001520 -0.000000164 27 6 -0.000002831 0.000001922 -0.000000347 28 6 -0.000002097 0.000002085 -0.000000680 29 6 -0.000001169 0.000001860 -0.000000799 30 6 -0.000000983 0.000001424 -0.000000598 31 6 -0.000002302 0.000002527 -0.000000844 32 1 0.000002566 -0.000002901 0.000001018 33 1 -0.000000235 -0.000002054 0.000001343 34 1 0.000000637 -0.000000158 -0.000000104 35 1 0.000003509 0.000000169 -0.000001165 36 1 0.000000901 -0.000000133 -0.000000181 37 1 -0.000002889 0.000000842 0.000000345 38 1 -0.000003209 0.000001388 0.000000114 39 1 -0.000003547 0.000002108 -0.000000235 40 1 -0.000000611 0.000001992 -0.000001042 41 1 -0.000000273 0.000001252 -0.000000684 42 1 0.000001243 -0.000001743 0.000000704 43 1 0.000000063 -0.000001814 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000033 Search for a local minimum. Step number 41 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 41 DE= 1.14D-11 DEPred=-3.39D-12 R=-3.35D+00 Trust test=-3.35D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00253 0.00591 0.00692 0.00955 0.01146 Eigenvalues --- 0.01247 0.01522 0.01581 0.01665 0.01799 Eigenvalues --- 0.01805 0.01828 0.01977 0.02040 0.02046 Eigenvalues --- 0.02061 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02276 0.02284 0.02389 0.02435 0.02454 Eigenvalues --- 0.02466 0.03289 0.03674 0.04654 0.05344 Eigenvalues --- 0.05468 0.05630 0.06591 0.07098 0.07501 Eigenvalues --- 0.08487 0.08567 0.09206 0.12650 0.13307 Eigenvalues --- 0.15179 0.15295 0.15860 0.15982 0.15998 Eigenvalues --- 0.16002 0.16005 0.16032 0.16045 0.16154 Eigenvalues --- 0.16417 0.17480 0.20344 0.21484 0.22124 Eigenvalues --- 0.22942 0.23159 0.23417 0.23636 0.23944 Eigenvalues --- 0.24041 0.24165 0.24628 0.24935 0.24969 Eigenvalues --- 0.25048 0.25113 0.25913 0.26090 0.26276 Eigenvalues --- 0.26805 0.30798 0.32197 0.33821 0.34059 Eigenvalues --- 0.34262 0.34660 0.34859 0.35032 0.35114 Eigenvalues --- 0.35146 0.35184 0.35280 0.35491 0.35675 Eigenvalues --- 0.35851 0.36329 0.36879 0.37807 0.39610 Eigenvalues --- 0.40443 0.41366 0.41621 0.41738 0.42319 Eigenvalues --- 0.43286 0.43702 0.44385 0.45103 0.45416 Eigenvalues --- 0.45833 0.46504 0.46672 0.46843 0.48858 Eigenvalues --- 0.48998 0.50937 0.51192 0.51590 0.52212 Eigenvalues --- 0.53108 0.54000 0.54648 0.55091 0.56135 Eigenvalues --- 0.59072 0.65783 1.22418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.00165567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52833779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000129 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 3.37575 -0.00000 0.00000 -0.00000 -0.00000 3.37575 R2 3.19117 -0.00000 0.00000 -0.00000 -0.00000 3.19116 R3 2.55311 0.00000 0.00000 0.00000 0.00000 2.55311 R4 2.59628 0.00000 0.00000 0.00000 0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 0.00000 0.00000 0.00000 0.00000 2.67633 R7 2.57143 0.00000 0.00000 0.00000 0.00000 2.57143 R8 2.49930 0.00000 0.00000 0.00000 0.00000 2.49930 R9 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72718 0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 -0.00000 0.00000 0.00000 0.00000 2.54045 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 0.00000 0.00000 -0.00000 -0.00000 2.04361 R17 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93092 -0.00000 0.00000 -0.00000 -0.00000 2.93092 R19 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 -0.00000 0.00000 -0.00000 -0.00000 2.94875 R22 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R23 2.63836 0.00000 0.00000 0.00000 0.00000 2.63836 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62335 -0.00000 0.00000 -0.00000 -0.00000 2.62335 R26 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R27 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R28 2.60898 0.00000 0.00000 0.00000 0.00000 2.60898 R29 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R30 2.58799 0.00000 0.00000 0.00000 0.00000 2.58799 R31 2.60767 -0.00000 0.00000 -0.00000 -0.00000 2.60767 R32 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.76891 -0.00000 0.00000 -0.00000 -0.00000 2.76891 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R38 2.61658 -0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65341 0.00000 0.00000 0.00000 0.00000 2.65341 R43 2.69212 0.00000 0.00000 0.00000 0.00000 2.69212 R44 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R45 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R46 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.54885 -0.00000 0.00000 -0.00000 -0.00000 1.54885 A2 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A3 1.78271 0.00000 0.00000 0.00000 0.00000 1.78271 A4 1.77509 -0.00000 0.00000 -0.00000 -0.00000 1.77509 A5 1.91583 0.00000 0.00000 0.00000 0.00000 1.91583 A6 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A7 2.25362 -0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 -0.00000 0.00000 -0.00000 -0.00000 1.95257 A9 2.02152 0.00000 0.00000 0.00000 0.00000 2.02152 A10 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A11 2.11456 -0.00000 0.00000 -0.00000 -0.00000 2.11456 A12 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 0.00000 0.00000 0.00000 0.00000 2.21879 A14 2.13489 0.00000 0.00000 -0.00000 -0.00000 2.13489 A15 1.94349 -0.00000 0.00000 -0.00000 -0.00000 1.94349 A16 1.88178 0.00000 0.00000 -0.00000 -0.00000 1.88178 A17 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A18 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A19 1.88681 0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A21 1.81916 0.00000 0.00000 0.00000 0.00000 1.81916 A22 1.94330 0.00000 0.00000 0.00000 0.00000 1.94330 A23 1.95909 -0.00000 0.00000 -0.00000 -0.00000 1.95909 A24 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A25 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A26 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A27 2.08979 -0.00000 0.00000 -0.00000 -0.00000 2.08979 A28 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A29 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 A30 2.07724 0.00000 0.00000 -0.00000 -0.00000 2.07724 A31 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A32 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A33 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A34 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A35 2.12920 0.00000 0.00000 0.00000 0.00000 2.12920 A36 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 A37 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A38 2.14910 -0.00000 0.00000 -0.00000 -0.00000 2.14910 A39 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A40 2.05393 0.00000 0.00000 -0.00000 -0.00000 2.05393 A41 2.09599 -0.00000 0.00000 -0.00000 -0.00000 2.09599 A42 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A43 2.23311 -0.00000 0.00000 -0.00000 -0.00000 2.23311 A44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A45 2.00709 0.00000 0.00000 0.00000 0.00000 2.00709 A46 1.96760 0.00000 0.00000 0.00000 0.00000 1.96760 A47 2.18608 -0.00000 0.00000 -0.00000 -0.00000 2.18608 A48 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 A49 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A50 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A51 2.23214 -0.00000 0.00000 -0.00000 -0.00000 2.23214 A52 2.00276 -0.00000 0.00000 -0.00000 -0.00000 2.00276 A53 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A54 2.18108 -0.00000 0.00000 -0.00000 -0.00000 2.18108 A55 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A56 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A57 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A58 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A59 2.10386 0.00000 0.00000 0.00000 0.00000 2.10386 A60 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A61 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A62 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A63 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A64 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A65 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A67 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A69 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A70 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A71 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A74 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 -0.01465 -0.00000 0.00000 -0.00000 -0.00000 -0.01466 D2 3.06943 -0.00000 0.00000 -0.00000 -0.00000 3.06943 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D5 -2.98256 -0.00000 0.00000 -0.00000 -0.00000 -2.98256 D6 -0.93803 -0.00000 0.00000 -0.00000 -0.00000 -0.93803 D7 1.21066 -0.00000 0.00000 -0.00000 -0.00000 1.21066 D8 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D9 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D10 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D11 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13384 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01323 D13 -3.03353 0.00000 0.00000 0.00000 0.00000 -3.03353 D14 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00625 D15 -3.12509 -0.00000 0.00000 -0.00000 -0.00000 -3.12509 D16 0.01654 -0.00000 0.00000 -0.00000 -0.00000 0.01654 D17 -3.12871 -0.00000 0.00000 -0.00000 -0.00000 -3.12872 D18 3.02358 -0.00000 0.00000 -0.00000 -0.00000 3.02358 D19 -0.12168 -0.00000 0.00000 -0.00000 -0.00000 -0.12168 D20 1.72706 0.00000 0.00000 0.00000 0.00000 1.72706 D21 -0.39095 0.00000 0.00000 0.00000 0.00000 -0.39095 D22 -2.47030 0.00000 0.00000 0.00000 0.00000 -2.47030 D23 -1.26722 -0.00000 0.00000 -0.00000 -0.00000 -1.26722 D24 2.89795 -0.00000 0.00000 -0.00000 -0.00000 2.89795 D25 0.81860 -0.00000 0.00000 -0.00000 -0.00000 0.81860 D26 0.02004 0.00000 0.00000 0.00000 0.00000 0.02004 D27 -3.06622 0.00000 0.00000 0.00000 0.00000 -3.06622 D28 -0.01622 0.00000 0.00000 -0.00000 -0.00000 -0.01622 D29 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D30 1.18758 0.00000 0.00000 0.00000 0.00000 1.18758 D31 -0.88733 0.00000 0.00000 0.00000 0.00000 -0.88733 D32 -2.98648 -0.00000 0.00000 0.00000 0.00000 -2.98648 D33 -3.00494 0.00000 0.00000 0.00000 0.00000 -3.00494 D34 1.20334 -0.00000 0.00000 0.00000 0.00000 1.20334 D35 -0.89582 -0.00000 0.00000 0.00000 0.00000 -0.89581 D36 -0.91277 0.00000 0.00000 0.00000 0.00000 -0.91277 D37 -2.98767 0.00000 0.00000 0.00000 0.00000 -2.98767 D38 1.19636 -0.00000 0.00000 0.00000 0.00000 1.19636 D39 -0.08353 -0.00000 0.00000 -0.00000 -0.00000 -0.08353 D40 -3.10279 -0.00000 0.00000 -0.00000 -0.00000 -3.10279 D41 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 D42 -1.10746 -0.00000 0.00000 -0.00000 -0.00000 -1.10746 D43 -2.25982 0.00000 0.00000 -0.00000 -0.00000 -2.25982 D44 1.00411 0.00000 0.00000 -0.00000 -0.00000 1.00411 D45 0.20831 -0.00000 0.00000 -0.00000 -0.00000 0.20831 D46 -2.95903 -0.00000 0.00000 -0.00000 -0.00000 -2.95903 D47 -1.81544 -0.00000 0.00000 -0.00000 -0.00000 -1.81544 D48 1.30040 -0.00000 0.00000 -0.00000 -0.00000 1.30040 D49 2.37538 -0.00000 0.00000 -0.00000 -0.00000 2.37538 D50 -0.79196 0.00000 0.00000 -0.00000 -0.00000 -0.79196 D51 -3.04085 -0.00000 0.00000 -0.00000 -0.00000 -3.04085 D52 0.04488 -0.00000 0.00000 0.00000 0.00000 0.04488 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06815 -0.00000 0.00000 0.00000 0.00000 3.06815 D55 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01090 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03185 -0.00000 0.00000 -0.00000 -0.00000 -3.03185 D58 0.04799 0.00000 0.00000 0.00000 0.00000 0.04799 D59 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D60 -0.03599 -0.00000 0.00000 -0.00000 -0.00000 -0.03599 D61 0.05605 -0.00000 0.00000 -0.00000 -0.00000 0.05605 D62 -3.12320 -0.00000 0.00000 -0.00000 -0.00000 -3.12320 D63 -3.11991 -0.00000 0.00000 -0.00000 -0.00000 -3.11991 D64 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D65 0.05977 0.00000 0.00000 0.00000 0.00000 0.05977 D66 -3.04431 0.00000 0.00000 0.00000 0.00000 -3.04431 D67 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D68 3.07297 0.00000 0.00000 0.00000 0.00000 3.07297 D69 3.05417 0.00000 0.00000 0.00000 0.00000 3.05418 D70 -0.02421 -0.00000 0.00000 -0.00000 -0.00000 -0.02421 D71 0.03387 -0.00000 0.00000 -0.00000 -0.00000 0.03387 D72 3.11296 0.00000 0.00000 0.00000 0.00000 3.11296 D73 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D74 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D75 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D76 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D77 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12652 D78 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D79 -3.08459 0.00000 0.00000 0.00000 0.00000 -3.08459 D80 0.05399 0.00000 0.00000 0.00000 0.00000 0.05399 D81 0.06361 -0.00000 0.00000 -0.00000 -0.00000 0.06361 D82 -3.08100 -0.00000 0.00000 0.00000 0.00000 -3.08100 D83 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D84 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D87 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D88 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D91 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D93 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D94 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D96 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D100 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.254797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174857 5.357613 7.774963 2 9 0 0.039608 7.368135 1.069591 3 9 0 2.828313 10.167436 4.825082 4 8 0 2.568637 5.935590 5.052016 5 1 0 1.619176 5.751971 5.047410 6 7 0 4.947065 6.167917 1.653122 7 7 0 4.799587 8.214659 2.636584 8 7 0 4.641190 7.222416 3.555814 9 7 0 1.772408 7.738698 8.786446 10 7 0 0.084540 9.096538 16.080129 11 6 0 4.982949 7.521861 1.522108 12 6 0 4.720427 6.019616 2.947663 13 6 0 4.278864 7.531954 4.918028 14 6 0 2.759086 7.335060 5.156841 15 6 0 1.972236 8.099950 4.047474 16 6 0 1.290814 7.382804 3.062269 17 6 0 0.697463 8.074380 2.014988 18 6 0 0.725165 9.468180 1.939163 19 6 0 1.427211 10.161287 2.904993 20 6 0 2.045515 9.486981 3.924086 21 6 0 2.369541 7.854640 6.483500 22 6 0 2.085676 7.135573 7.626544 23 6 0 1.805847 5.513284 9.415474 24 6 0 1.625906 6.854770 9.786220 25 6 0 1.295625 7.315511 11.137357 26 6 0 1.203364 6.420592 12.213677 27 6 0 0.891794 6.872697 13.484795 28 6 0 0.666040 8.240709 13.701973 29 6 0 0.757014 9.144982 12.631658 30 6 0 1.069204 8.681610 11.365658 31 6 0 0.346537 8.710746 15.008304 32 1 0 5.158813 8.018006 0.577438 33 1 0 4.610646 5.090836 3.488155 34 1 0 1.256597 6.300147 3.066248 35 1 0 0.164397 9.958030 1.144179 36 1 0 2.316753 8.932613 6.594998 37 1 0 1.725469 4.634653 10.041116 38 1 0 1.380377 5.360355 12.065936 39 1 0 0.823315 6.175947 14.312817 40 1 0 0.582280 10.201758 12.802084 41 1 0 1.142081 9.372496 10.533020 42 1 0 4.564309 8.564045 5.112239 43 1 0 4.818309 6.868951 5.598841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318708 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811327 4.930302 4.245874 0.000000 5 H 2.811377 4.574939 4.583423 0.967064 0.000000 6 N 6.768948 5.085682 5.526898 4.154922 4.771692 7 N 6.438544 5.082270 3.533948 4.000701 4.689555 8 N 5.230823 5.232312 3.683844 2.861821 3.676906 9 N 2.618134 7.917686 4.765092 4.222694 4.236856 10 N 9.344772 15.109786 11.634053 11.738041 11.630224 11 C 7.188013 4.966389 4.748806 4.561294 5.184133 12 C 5.497363 5.220702 4.930437 3.010908 3.754774 13 C 4.161331 5.727879 3.009735 2.343333 3.202971 14 C 3.332593 4.909406 2.852580 1.416253 1.953852 15 C 4.632023 3.624692 2.368974 2.459523 2.576340 16 C 5.205036 2.352977 3.636700 2.772426 2.590023 17 C 6.537646 1.351048 4.100980 4.159237 3.929214 18 C 7.283881 2.374097 3.638780 5.056425 4.926527 19 C 6.881197 3.618818 2.376945 4.875354 4.906004 20 C 5.647801 4.081827 1.373894 3.762746 3.923509 21 C 2.817964 5.914025 2.882680 2.402403 2.654547 22 C 1.786371 6.872707 4.194268 2.881216 2.963766 23 C 1.688692 8.730053 6.616515 4.449714 4.378561 24 C 2.566707 8.874655 6.085427 4.913891 4.865442 25 C 3.988999 10.145948 7.094182 6.368369 6.295776 26 C 4.666466 11.244680 8.442194 7.306749 7.209392 27 C 6.045156 12.454275 9.465518 8.648799 8.542515 28 C 6.761525 12.677968 9.337392 9.151787 9.055592 29 C 6.319962 11.719780 8.141149 8.428116 8.353242 30 C 5.016424 10.430450 6.934066 7.046346 6.986094 31 C 8.179699 14.006588 10.582021 10.571986 10.468685 32 H 8.233228 5.183706 5.300355 5.573806 6.135519 33 H 4.937707 5.650657 5.544001 2.707226 3.437625 34 H 4.889127 2.570661 4.529869 2.407826 2.087335 35 H 8.317035 2.593972 4.548554 6.101768 5.919673 36 H 3.767369 6.177630 2.217901 3.380294 3.605291 37 H 2.420759 9.529025 7.683421 5.224413 5.118281 38 H 4.363904 11.258261 8.811045 7.137082 7.033498 39 H 6.726059 13.319855 10.486616 9.426895 9.309184 40 H 7.160585 12.082023 8.287243 9.066937 9.000595 41 H 4.979236 9.735985 6.004653 6.624861 6.589972 42 H 4.804246 6.184345 2.380548 3.300774 4.072563 43 H 3.742658 6.602974 3.929222 2.496238 3.433099 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964302 6.871037 5.987985 0.000000 10 N 15.503532 14.273692 13.458598 7.608577 0.000000 11 C 1.360742 1.325008 2.083848 7.945136 15.440530 12 C 1.322571 2.218389 1.350131 6.762947 14.262558 13 C 3.600931 2.437668 1.443164 4.614079 12.026336 14 C 4.292496 3.359916 2.473518 3.782921 11.383067 15 C 4.279636 3.161911 2.852211 4.756920 12.220531 16 C 4.102416 3.631071 3.390329 5.755414 13.185471 17 C 4.671688 4.151323 4.318908 6.864461 14.115547 18 C 5.366377 4.319563 4.795025 7.139546 14.160347 19 C 5.468415 3.903117 4.403429 6.370211 13.286108 20 C 4.959078 3.295660 3.464304 5.174323 12.319385 21 C 5.728981 4.564373 3.759181 2.381925 9.942777 22 C 6.693704 5.781820 4.807186 1.344347 8.905786 23 C 8.399399 7.887538 6.730225 2.312847 7.760169 24 C 8.811876 7.939701 6.931455 1.342512 6.856720 25 C 10.227449 9.238472 8.287417 2.435815 5.391639 26 C 11.207340 10.386155 9.349875 3.715794 4.833415 27 C 12.527188 11.608419 10.619084 4.857975 3.511821 28 C 12.953705 11.812271 10.944555 5.063445 2.593494 29 C 12.122198 10.821709 10.057536 4.218330 3.513762 30 C 10.755920 9.504238 8.711027 2.834769 4.834042 31 C 14.352412 13.158086 12.321473 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884456 16.347626 33 H 2.154212 3.243323 2.132872 6.568002 13.967429 34 H 3.953981 4.050030 3.541994 5.920824 13.362433 35 H 6.123552 5.172194 5.774187 8.118828 14.960987 36 H 6.243735 4.727470 4.190993 2.554249 9.745632 37 H 9.115263 8.780304 7.566842 3.348357 7.685749 38 H 11.036309 10.428362 9.301740 4.070044 5.634891 39 H 13.314400 12.502060 11.462303 5.820975 3.492711 40 H 12.634183 11.183543 10.528283 4.858849 3.494973 41 H 10.178400 8.779046 8.096173 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687825 11.859447 43 H 4.009579 3.253651 2.080930 4.493862 11.714440 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265177 3.233840 1.550975 0.000000 15 C 3.971907 3.618001 2.530023 1.560412 0.000000 16 C 4.002910 3.692379 3.520587 2.558385 1.396160 17 C 4.348977 4.612611 4.642015 3.829898 2.399312 18 C 4.700087 5.373248 5.025076 4.363541 2.805747 19 C 4.639204 5.291554 4.370084 3.851269 2.418972 20 C 4.273138 4.486778 3.130159 2.580626 1.394435 21 C 5.617477 4.625594 2.490049 1.477070 2.480374 22 C 6.768126 5.484451 3.507599 2.567627 3.708454 23 C 8.742630 7.112224 5.515239 4.729005 5.961036 24 C 8.944847 7.552444 5.585343 4.790191 5.882485 25 C 10.300095 8.971048 6.901204 6.157003 7.165165 26 C 11.393318 9.919150 7.995018 7.283918 8.372472 27 C 12.659575 11.243546 9.235603 8.547244 9.577919 28 C 12.942239 11.705832 9.524312 8.844226 9.743476 29 C 11.996463 10.920454 8.631649 7.947138 8.732529 30 C 10.656354 9.554071 7.293528 6.574063 7.396595 31 C 14.310389 13.108476 10.893411 10.235440 11.097557 32 H 1.081430 3.131088 4.455477 5.214982 4.711914 33 H 3.148624 1.080192 2.848451 3.354001 4.040892 34 H 4.214576 3.477195 3.752404 2.774725 2.171229 35 H 5.412595 6.286579 6.087415 5.451040 3.892282 36 H 5.901952 5.250358 2.936657 2.194569 2.702203 37 H 9.566642 7.823361 6.415623 5.675976 6.927693 38 H 11.350019 9.733112 8.013093 7.316823 8.494199 39 H 13.517258 12.015766 10.101566 9.429881 10.507097 40 H 12.401031 11.477115 9.107739 8.450218 9.110037 41 H 9.968633 9.032387 6.689928 5.972366 6.661144 42 H 3.761707 3.344231 1.088305 2.184314 2.840414 43 H 4.131966 2.785623 1.092739 2.157086 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094948 4.360542 3.052889 22 C 4.639561 5.856454 6.295899 5.646377 4.386220 23 C 6.642558 7.909167 8.526682 8.008350 6.782555 24 C 6.752971 7.920953 8.319709 7.637004 6.439660 25 C 8.075370 9.173402 9.463942 8.711348 7.570264 26 C 9.202269 10.344284 10.727633 10.034666 8.878585 27 C 10.442627 11.534222 11.834945 11.092056 9.978612 28 C 10.692504 11.688211 11.826829 10.992852 9.953051 29 C 9.744917 10.670679 10.697425 9.802553 8.809029 30 C 8.407275 9.377737 9.465509 8.596538 7.548430 31 C 12.056651 13.013622 13.096546 12.237731 11.240505 32 H 4.641044 4.687577 4.859479 4.892445 4.801100 33 H 4.056572 5.136609 6.054542 6.015298 5.108426 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991821 4.933068 4.949423 3.989620 2.741289 37 H 7.513026 8.792454 9.487109 9.030886 7.814447 38 H 9.228452 10.433305 10.947834 10.342825 9.152113 39 H 11.324746 12.444134 12.804521 12.099012 10.971894 40 H 10.164276 10.995473 10.888599 9.933175 9.026118 41 H 7.732601 8.627842 8.604496 7.674001 6.671380 42 H 4.038995 4.978478 5.062105 4.155058 2.933913 43 H 4.375095 5.592712 6.074789 5.440206 4.165005 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431131 0.000000 24 C 3.529971 2.225857 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386669 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119592 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533628 7.740333 9.778901 9.931577 11.266305 33 H 4.651156 5.261433 6.571032 7.189281 8.628374 34 H 3.915700 4.709735 6.421332 6.752927 8.134820 35 H 6.147785 7.326570 9.532284 9.297908 10.398375 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841464 3.494927 1.081610 2.236919 2.928056 38 H 6.193827 4.832913 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647045 3.406645 40 H 6.973361 6.200637 5.911686 4.624599 3.407432 41 H 4.495460 3.787057 4.072224 2.670344 2.149415 42 H 2.683397 3.808659 5.952654 5.779441 6.967437 43 H 2.784002 3.413202 5.047718 5.265528 6.579049 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393521 13.642545 13.874006 12.882163 11.556425 33 H 9.461107 10.813773 11.393142 10.718685 9.353636 34 H 9.148377 10.440643 10.827428 9.991983 8.636359 35 H 11.667335 12.741240 12.684598 11.531453 10.340530 36 H 6.254553 7.330966 7.328893 6.238520 4.937466 37 H 2.860454 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412410 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145767 1.084399 42 H 8.143756 9.297726 9.438463 8.448351 7.164833 43 H 7.551484 8.809416 9.207812 8.434153 7.113206 31 32 33 34 35 31 C 0.000000 32 H 15.227862 0.000000 33 H 12.806256 4.164263 0.000000 34 H 12.216869 4.936852 3.590276 0.000000 35 H 13.921309 5.387864 6.996637 4.274033 0.000000 36 H 8.643766 6.717503 5.447354 4.528343 5.949416 37 H 6.571829 10.620552 7.174513 7.186272 10.484788 38 H 4.577278 12.382459 9.169820 9.049471 11.912263 39 H 2.671372 14.520687 11.519316 11.255598 13.716827 40 H 2.673219 13.234628 11.362153 10.510174 11.667938 41 H 4.593361 10.820462 8.943918 8.074969 9.457751 42 H 10.758403 4.606084 3.834445 4.500253 6.086701 43 H 10.579553 5.162437 2.767636 4.407194 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178446 0.000000 39 H 8.330323 4.630000 2.454380 0.000000 40 H 6.568640 6.318424 4.961658 4.306689 0.000000 41 H 4.132961 4.798903 4.301615 4.960484 2.479859 42 H 2.717707 6.913246 8.291861 10.215120 8.813193 43 H 3.392464 5.855899 7.477871 9.611119 8.996569 41 42 43 41 H 0.000000 42 H 6.461432 0.000000 43 H 6.642929 1.781751 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): 0.3449986 0.0570266 0.0542945 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 2809.4440227434 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2509. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1532. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3264 364. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001538 0.000000144 0.000000382 2 9 0.000002023 0.000000241 -0.000000723 3 9 0.000002293 -0.000000818 -0.000000281 4 8 -0.000000282 -0.000000561 0.000000410 5 1 -0.000000419 -0.000000001 0.000000117 6 7 0.000000902 -0.000002590 0.000001233 7 7 0.000001623 -0.000002342 0.000000815 8 7 0.000001183 -0.000002071 0.000000987 9 7 -0.000000555 0.000000619 -0.000000199 10 7 -0.000002464 0.000002865 -0.000001029 11 6 0.000002252 -0.000002623 0.000001101 12 6 0.000000499 -0.000002190 0.000001229 13 6 0.000000712 -0.000001615 0.000000768 14 6 0.000000512 -0.000000646 0.000000260 15 6 0.000001314 -0.000000339 -0.000000234 16 6 0.000001301 -0.000000158 -0.000000274 17 6 0.000002061 0.000000036 -0.000000609 18 6 0.000002996 0.000000049 -0.000000828 19 6 0.000002957 -0.000000554 -0.000000766 20 6 0.000002174 -0.000000356 -0.000000293 21 6 0.000000309 -0.000000184 -0.000000010 22 6 -0.000000617 0.000000176 0.000000037 23 6 -0.000002234 0.000000630 0.000000291 24 6 -0.000001453 0.000000801 -0.000000024 25 6 -0.000001714 0.000001279 -0.000000262 26 6 -0.000002638 0.000001513 -0.000000122 27 6 -0.000002832 0.000001931 -0.000000334 28 6 -0.000002102 0.000002104 -0.000000660 29 6 -0.000001176 0.000001842 -0.000000781 30 6 -0.000000985 0.000001445 -0.000000597 31 6 -0.000002298 0.000002517 -0.000000868 32 1 0.000002578 -0.000002901 0.000001013 33 1 -0.000000221 -0.000002070 0.000001342 34 1 0.000000646 -0.000000141 -0.000000108 35 1 0.000003521 0.000000146 -0.000001138 36 1 0.000000918 -0.000000140 -0.000000179 37 1 -0.000002903 0.000000786 0.000000392 38 1 -0.000003204 0.000001369 0.000000104 39 1 -0.000003547 0.000002112 -0.000000236 40 1 -0.000000609 0.000001986 -0.000001044 41 1 -0.000000268 0.000001254 -0.000000701 42 1 0.000001230 -0.000001735 0.000000709 43 1 0.000000053 -0.000001807 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000033 Search for a local minimum. Step number 42 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 42 DE= -5.46D-12 DEPred=-2.25D-12 R= 2.42D+00 Trust test= 2.42D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00253 0.00589 0.00692 0.00955 0.01147 Eigenvalues --- 0.01247 0.01523 0.01581 0.01669 0.01799 Eigenvalues --- 0.01804 0.01828 0.01977 0.02040 0.02046 Eigenvalues --- 0.02060 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02245 Eigenvalues --- 0.02275 0.02287 0.02390 0.02435 0.02453 Eigenvalues --- 0.02466 0.03272 0.03680 0.04652 0.05342 Eigenvalues --- 0.05475 0.05637 0.06591 0.07099 0.07502 Eigenvalues --- 0.08489 0.08568 0.09200 0.12640 0.13354 Eigenvalues --- 0.15184 0.15289 0.15861 0.15982 0.15998 Eigenvalues --- 0.16002 0.16005 0.16033 0.16045 0.16158 Eigenvalues --- 0.16409 0.17491 0.20342 0.21485 0.22124 Eigenvalues --- 0.22940 0.23162 0.23399 0.23631 0.23950 Eigenvalues --- 0.24041 0.24163 0.24629 0.24934 0.24969 Eigenvalues --- 0.25047 0.25113 0.25912 0.26090 0.26273 Eigenvalues --- 0.26811 0.30773 0.32195 0.33811 0.34069 Eigenvalues --- 0.34260 0.34662 0.34859 0.35032 0.35114 Eigenvalues --- 0.35146 0.35184 0.35280 0.35490 0.35674 Eigenvalues --- 0.35852 0.36318 0.36904 0.37799 0.39616 Eigenvalues --- 0.40456 0.41356 0.41620 0.41756 0.42319 Eigenvalues --- 0.43271 0.43748 0.44403 0.45094 0.45417 Eigenvalues --- 0.45825 0.46504 0.46673 0.46862 0.48819 Eigenvalues --- 0.49003 0.50935 0.51189 0.51588 0.52263 Eigenvalues --- 0.53109 0.54000 0.54645 0.55118 0.56137 Eigenvalues --- 0.59067 0.65797 1.22415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.53216447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53184247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000102 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 3.37575 0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19116 0.00000 0.00000 0.00000 0.00000 3.19117 R3 2.55311 -0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 -0.00000 0.00000 -0.00000 -0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 -0.00000 0.00000 -0.00000 -0.00000 2.67633 R7 2.57143 0.00000 0.00000 0.00000 0.00000 2.57143 R8 2.49930 0.00000 0.00000 -0.00000 -0.00000 2.49930 R9 2.57351 -0.00000 0.00000 -0.00000 -0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 -0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72718 -0.00000 0.00000 -0.00000 -0.00000 2.72718 R13 2.54045 0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 R16 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R17 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R18 2.93092 0.00000 0.00000 0.00000 0.00000 2.93092 R19 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 0.00000 0.00000 0.00000 0.00000 2.94875 R22 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R23 2.63836 -0.00000 0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R25 2.62335 -0.00000 0.00000 -0.00000 -0.00000 2.62335 R26 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 -0.00000 0.00000 -0.00000 -0.00000 2.60898 R29 2.05834 -0.00000 0.00000 -0.00000 -0.00000 2.05834 R30 2.58799 -0.00000 0.00000 -0.00000 -0.00000 2.58799 R31 2.60767 0.00000 0.00000 0.00000 0.00000 2.60768 R32 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.76891 0.00000 0.00000 0.00000 0.00000 2.76891 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R38 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.65208 -0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65341 -0.00000 0.00000 -0.00000 -0.00000 2.65341 R43 2.69212 -0.00000 0.00000 -0.00000 -0.00000 2.69212 R44 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R45 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54885 0.00000 0.00000 0.00000 0.00000 1.54885 A2 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A3 1.78271 -0.00000 0.00000 0.00000 0.00000 1.78271 A4 1.77509 0.00000 0.00000 0.00000 0.00000 1.77509 A5 1.91583 0.00000 0.00000 -0.00000 -0.00000 1.91583 A6 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 -0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 0.00000 0.00000 0.00000 0.00000 1.95257 A9 2.02152 -0.00000 0.00000 -0.00000 -0.00000 2.02152 A10 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A11 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A12 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A13 2.21879 -0.00000 0.00000 -0.00000 -0.00000 2.21879 A14 2.13489 0.00000 0.00000 0.00000 0.00000 2.13489 A15 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A16 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A17 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A18 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A19 1.88681 -0.00000 0.00000 -0.00000 -0.00000 1.88681 A20 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 -0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 -0.00000 0.00000 -0.00000 -0.00000 1.94330 A23 1.95909 0.00000 0.00000 0.00000 0.00000 1.95909 A24 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A25 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A26 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A27 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A28 2.12233 -0.00000 0.00000 -0.00000 -0.00000 2.12233 A29 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 A30 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A31 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A32 2.07967 0.00000 0.00000 -0.00000 -0.00000 2.07967 A33 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A34 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A35 2.12920 -0.00000 0.00000 -0.00000 -0.00000 2.12920 A36 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 A37 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A38 2.14910 0.00000 0.00000 0.00000 0.00000 2.14910 A39 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A40 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 A41 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A42 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A43 2.23311 0.00000 0.00000 0.00000 0.00000 2.23311 A44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A45 2.00709 -0.00000 0.00000 -0.00000 -0.00000 2.00709 A46 1.96760 -0.00000 0.00000 -0.00000 -0.00000 1.96760 A47 2.18608 0.00000 0.00000 0.00000 0.00000 2.18608 A48 2.12804 -0.00000 0.00000 -0.00000 -0.00000 2.12804 A49 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A50 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A51 2.23214 0.00000 0.00000 0.00000 0.00000 2.23214 A52 2.00276 0.00000 0.00000 0.00000 0.00000 2.00276 A53 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A54 2.18108 0.00000 0.00000 0.00000 0.00000 2.18108 A55 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A56 2.08570 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A57 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A58 2.10698 -0.00000 0.00000 0.00000 0.00000 2.10698 A59 2.10386 -0.00000 0.00000 -0.00000 -0.00000 2.10386 A60 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A61 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A62 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A63 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A64 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A65 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A67 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A71 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A74 3.14177 -0.00000 0.00000 0.00000 0.00000 3.14177 D1 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01465 D2 3.06943 0.00000 0.00000 0.00000 0.00000 3.06943 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D5 -2.98256 -0.00000 0.00000 -0.00000 -0.00000 -2.98256 D6 -0.93803 0.00000 0.00000 -0.00000 -0.00000 -0.93803 D7 1.21066 0.00000 0.00000 -0.00000 -0.00000 1.21066 D8 0.00315 -0.00000 0.00000 -0.00000 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-3.06622 -0.00000 0.00000 -0.00000 -0.00000 -3.06622 D28 -0.01622 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D30 1.18758 -0.00000 0.00000 -0.00000 -0.00000 1.18758 D31 -0.88733 -0.00000 0.00000 -0.00000 -0.00000 -0.88733 D32 -2.98648 0.00000 0.00000 -0.00000 -0.00000 -2.98648 D33 -3.00494 -0.00000 0.00000 -0.00000 -0.00000 -3.00494 D34 1.20334 0.00000 0.00000 -0.00000 -0.00000 1.20334 D35 -0.89581 0.00000 0.00000 -0.00000 -0.00000 -0.89582 D36 -0.91277 -0.00000 0.00000 -0.00000 -0.00000 -0.91277 D37 -2.98767 -0.00000 0.00000 -0.00000 -0.00000 -2.98767 D38 1.19636 0.00000 0.00000 -0.00000 -0.00000 1.19636 D39 -0.08353 0.00000 0.00000 0.00000 0.00000 -0.08353 D40 -3.10279 0.00000 0.00000 0.00000 0.00000 -3.10279 D41 1.91180 0.00000 0.00000 -0.00000 -0.00000 1.91180 D42 -1.10746 0.00000 0.00000 -0.00000 -0.00000 -1.10746 D43 -2.25982 -0.00000 0.00000 0.00000 0.00000 -2.25982 D44 1.00411 -0.00000 0.00000 0.00000 0.00000 1.00411 D45 0.20831 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0.00000 -3.11991 D64 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D65 0.05977 -0.00000 0.00000 -0.00000 -0.00000 0.05977 D66 -3.04431 -0.00000 0.00000 -0.00000 -0.00000 -3.04431 D67 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D68 3.07297 -0.00000 0.00000 -0.00000 -0.00000 3.07297 D69 3.05418 -0.00000 0.00000 -0.00000 -0.00000 3.05417 D70 -0.02421 0.00000 0.00000 0.00000 0.00000 -0.02421 D71 0.03387 0.00000 0.00000 0.00000 0.00000 0.03387 D72 3.11296 -0.00000 0.00000 -0.00000 -0.00000 3.11296 D73 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D74 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D75 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D76 3.14014 0.00000 0.00000 0.00000 0.00000 3.14015 D77 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D78 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D79 -3.08459 -0.00000 0.00000 -0.00000 -0.00000 -3.08459 D80 0.05399 -0.00000 0.00000 -0.00000 -0.00000 0.05399 D81 0.06361 0.00000 0.00000 0.00000 0.00000 0.06361 D82 -3.08100 0.00000 0.00000 0.00000 0.00000 -3.08100 D83 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D84 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D87 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D88 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D93 3.13534 0.00000 0.00000 -0.00000 -0.00000 3.13534 D94 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D95 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D96 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D97 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D100 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.600981D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174859 5.357613 7.774963 2 9 0 0.039607 7.368136 1.069591 3 9 0 2.828313 10.167436 4.825082 4 8 0 2.568636 5.935590 5.052015 5 1 0 1.619176 5.751971 5.047409 6 7 0 4.947065 6.167916 1.653122 7 7 0 4.799586 8.214659 2.636583 8 7 0 4.641190 7.222416 3.555813 9 7 0 1.772408 7.738697 8.786446 10 7 0 0.084540 9.096539 16.080128 11 6 0 4.982952 7.521861 1.522109 12 6 0 4.720427 6.019616 2.947663 13 6 0 4.278864 7.531954 4.918028 14 6 0 2.759085 7.335060 5.156840 15 6 0 1.972235 8.099950 4.047474 16 6 0 1.290813 7.382804 3.062269 17 6 0 0.697462 8.074381 2.014988 18 6 0 0.725164 9.468181 1.939163 19 6 0 1.427210 10.161287 2.904993 20 6 0 2.045514 9.486981 3.924087 21 6 0 2.369541 7.854639 6.483500 22 6 0 2.085676 7.135572 7.626544 23 6 0 1.805847 5.513283 9.415475 24 6 0 1.625906 6.854770 9.786220 25 6 0 1.295625 7.315511 11.137358 26 6 0 1.203365 6.420592 12.213678 27 6 0 0.891794 6.872697 13.484795 28 6 0 0.666040 8.240709 13.701973 29 6 0 0.757014 9.144982 12.631657 30 6 0 1.069205 8.681610 11.365658 31 6 0 0.346536 8.710747 15.008303 32 1 0 5.158817 8.018006 0.577439 33 1 0 4.610645 5.090836 3.488155 34 1 0 1.256596 6.300148 3.066247 35 1 0 0.164397 9.958031 1.144179 36 1 0 2.316752 8.932612 6.594998 37 1 0 1.725470 4.634652 10.041117 38 1 0 1.380377 5.360355 12.065937 39 1 0 0.823315 6.175947 14.312818 40 1 0 0.582280 10.201758 12.802083 41 1 0 1.142081 9.372495 10.533020 42 1 0 4.564309 8.564045 5.112239 43 1 0 4.818308 6.868952 5.598841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318711 0.000000 3 F 5.680070 5.451300 0.000000 4 O 2.811328 4.930302 4.245874 0.000000 5 H 2.811379 4.574939 4.583423 0.967064 0.000000 6 N 6.768949 5.085684 5.526898 4.154922 4.771692 7 N 6.438544 5.082270 3.533947 4.000700 4.689555 8 N 5.230823 5.232313 3.683844 2.861821 3.676906 9 N 2.618134 7.917687 4.765093 4.222695 4.236857 10 N 9.344772 15.109786 11.634052 11.738042 11.630225 11 C 7.188014 4.966393 4.748807 4.561295 5.184134 12 C 5.497362 5.220703 4.930437 3.010907 3.754774 13 C 4.161331 5.727879 3.009734 2.343333 3.202970 14 C 3.332594 4.909406 2.852580 1.416253 1.953852 15 C 4.632024 3.624692 2.368974 2.459523 2.576340 16 C 5.205038 2.352977 3.636700 2.772427 2.590023 17 C 6.537648 1.351048 4.100979 4.159237 3.929214 18 C 7.283883 2.374096 3.638780 5.056425 4.926527 19 C 6.881197 3.618817 2.376945 4.875354 4.906003 20 C 5.647802 4.081827 1.373894 3.762746 3.923508 21 C 2.817964 5.914025 2.882681 2.402403 2.654547 22 C 1.786371 6.872708 4.194269 2.881216 2.963766 23 C 1.688692 8.730055 6.616515 4.449716 4.378563 24 C 2.566707 8.874656 6.085428 4.913892 4.865444 25 C 3.988999 10.145949 7.094183 6.368370 6.295777 26 C 4.666467 11.244681 8.442194 7.306751 7.209394 27 C 6.045157 12.454276 9.465518 8.648801 8.542517 28 C 6.761525 12.677969 9.337392 9.151788 9.055593 29 C 6.319962 11.719779 8.141149 8.428117 8.353243 30 C 5.016424 10.430450 6.934066 7.046347 6.986094 31 C 8.179699 14.006588 10.582020 10.571987 10.468686 32 H 8.233229 5.183711 5.300356 5.573807 6.135521 33 H 4.937707 5.650658 5.544001 2.707225 3.437624 34 H 4.889130 2.570661 4.529868 2.407826 2.087335 35 H 8.317037 2.593972 4.548554 6.101768 5.919673 36 H 3.767369 6.177629 2.217902 3.380294 3.605291 37 H 2.420759 9.529027 7.683422 5.224415 5.118282 38 H 4.363905 11.258263 8.811046 7.137083 7.033500 39 H 6.726060 13.319856 10.486616 9.426897 9.309186 40 H 7.160585 12.082023 8.287242 9.066937 9.000596 41 H 4.979236 9.735984 6.004653 6.624862 6.589973 42 H 4.804246 6.184345 2.380547 3.300774 4.072563 43 H 3.742657 6.602975 3.929221 2.496238 3.433099 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964303 6.871038 5.987985 0.000000 10 N 15.503532 14.273692 13.458598 7.608577 0.000000 11 C 1.360742 1.325007 2.083848 7.945137 15.440531 12 C 1.322571 2.218389 1.350131 6.762946 14.262558 13 C 3.600931 2.437668 1.443164 4.614079 12.026336 14 C 4.292496 3.359916 2.473518 3.782921 11.383067 15 C 4.279637 3.161911 2.852212 4.756920 12.220530 16 C 4.102418 3.631071 3.390329 5.755414 13.185471 17 C 4.671690 4.151323 4.318909 6.864462 14.115546 18 C 5.366379 4.319563 4.795026 7.139546 14.160346 19 C 5.468416 3.903117 4.403430 6.370211 13.286107 20 C 4.959080 3.295661 3.464305 5.174323 12.319383 21 C 5.728981 4.564373 3.759181 2.381926 9.942777 22 C 6.693704 5.781820 4.807186 1.344347 8.905786 23 C 8.399400 7.887539 6.730225 2.312847 7.760169 24 C 8.811876 7.939701 6.931455 1.342513 6.856720 25 C 10.227449 9.238473 8.287417 2.435815 5.391639 26 C 11.207341 10.386155 9.349876 3.715795 4.833415 27 C 12.527188 11.608420 10.619084 4.857975 3.511821 28 C 12.953705 11.812271 10.944555 5.063445 2.593494 29 C 12.122198 10.821709 10.057535 4.218330 3.513762 30 C 10.755920 9.504238 8.711027 2.834769 4.834042 31 C 14.352412 13.158086 12.321473 6.456741 1.168883 32 H 2.150527 2.099475 3.125959 8.884457 16.347627 33 H 2.154212 3.243322 2.132872 6.568001 13.967429 34 H 3.953982 4.050030 3.541995 5.920824 13.362433 35 H 6.123554 5.172194 5.774187 8.118829 14.960986 36 H 6.243736 4.727470 4.190994 2.554248 9.745631 37 H 9.115264 8.780305 7.566843 3.348358 7.685749 38 H 11.036310 10.428363 9.301740 4.070045 5.634891 39 H 13.314401 12.502061 11.462303 5.820975 3.492711 40 H 12.634182 11.183542 10.528282 4.858849 3.494973 41 H 10.178400 8.779045 8.096172 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687825 11.859447 43 H 4.009579 3.253651 2.080930 4.493861 11.714440 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265179 3.233840 1.550975 0.000000 15 C 3.971910 3.618002 2.530023 1.560412 0.000000 16 C 4.002914 3.692380 3.520587 2.558385 1.396160 17 C 4.348981 4.612612 4.642015 3.829899 2.399312 18 C 4.700091 5.373249 5.025076 4.363541 2.805747 19 C 4.639207 5.291554 4.370083 3.851269 2.418972 20 C 4.273141 4.486779 3.130159 2.580626 1.394435 21 C 5.617478 4.625594 2.490049 1.477070 2.480374 22 C 6.768128 5.484450 3.507599 2.567627 3.708455 23 C 8.742631 7.112225 5.515240 4.729006 5.961037 24 C 8.944848 7.552444 5.585344 4.790191 5.882485 25 C 10.300096 8.971048 6.901205 6.157003 7.165166 26 C 11.393319 9.919150 7.995019 7.283919 8.372472 27 C 12.659576 11.243546 9.235603 8.547245 9.577919 28 C 12.942240 11.705832 9.524312 8.844226 9.743476 29 C 11.996463 10.920453 8.631649 7.947138 8.732529 30 C 10.656354 9.554071 7.293528 6.574063 7.396594 31 C 14.310389 13.108476 10.893412 10.235440 11.097556 32 H 1.081430 3.131088 4.455477 5.214983 4.711917 33 H 3.148624 1.080192 2.848451 3.354001 4.040892 34 H 4.214579 3.477195 3.752405 2.774725 2.171229 35 H 5.412599 6.286580 6.087415 5.451040 3.892282 36 H 5.901953 5.250358 2.936657 2.194569 2.702203 37 H 9.566643 7.823361 6.415624 5.675977 6.927694 38 H 11.350021 9.733113 8.013094 7.316824 8.494200 39 H 13.517259 12.015767 10.101566 9.429882 10.507097 40 H 12.401031 11.477115 9.107739 8.450218 9.110036 41 H 9.968633 9.032386 6.689927 5.972366 6.661143 42 H 3.761707 3.344231 1.088305 2.184314 2.840414 43 H 4.131966 2.785623 1.092739 2.157086 3.467309 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786271 2.383237 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094948 4.360542 3.052889 22 C 4.639562 5.856454 6.295900 5.646377 4.386220 23 C 6.642559 7.909168 8.526683 8.008351 6.782555 24 C 6.752972 7.920954 8.319710 7.637004 6.439660 25 C 8.075370 9.173402 9.463942 8.711348 7.570264 26 C 9.202270 10.344285 10.727634 10.034666 8.878585 27 C 10.442628 11.534222 11.834945 11.092056 9.978612 28 C 10.692504 11.688211 11.826829 10.992851 9.953050 29 C 9.744916 10.670679 10.697425 9.802552 8.809028 30 C 8.407275 9.377736 9.465509 8.596538 7.548429 31 C 12.056651 13.013622 13.096545 12.237730 11.240504 32 H 4.641047 4.687582 4.859484 4.892449 4.801104 33 H 4.056573 5.136610 6.054543 6.015298 5.108427 34 H 1.083204 2.136745 3.404288 3.868270 3.393256 35 H 3.402892 2.142570 1.089225 2.176344 3.389451 36 H 3.991821 4.933068 4.949423 3.989620 2.741289 37 H 7.513027 8.792456 9.487111 9.030887 7.814447 38 H 9.228454 10.433306 10.947835 10.342825 9.152113 39 H 11.324747 12.444135 12.804521 12.099012 10.971893 40 H 10.164275 10.995472 10.888598 9.933173 9.026116 41 H 7.732600 8.627841 8.604496 7.674000 6.671378 42 H 4.038995 4.978477 5.062105 4.155058 2.933913 43 H 4.375096 5.592713 6.074789 5.440205 4.165005 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431132 0.000000 24 C 3.529971 2.225858 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386670 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119592 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533630 7.740334 9.778902 9.931578 11.266306 33 H 4.651155 5.261433 6.571033 7.189280 8.628374 34 H 3.915700 4.709736 6.421333 6.752928 8.134821 35 H 6.147785 7.326571 9.532286 9.297909 10.398375 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841465 3.494927 1.081610 2.236919 2.928056 38 H 6.193828 4.832914 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647046 3.406645 40 H 6.973360 6.200637 5.911686 4.624599 3.407432 41 H 4.495459 3.787057 4.072224 2.670344 2.149415 42 H 2.683397 3.808659 5.952655 5.779441 6.967438 43 H 2.784001 3.413201 5.047718 5.265528 6.579049 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393522 13.642547 13.874006 12.882163 11.556426 33 H 9.461107 10.813773 11.393142 10.718684 9.353636 34 H 9.148378 10.440644 10.827428 9.991983 8.636359 35 H 11.667336 12.741240 12.684598 11.531452 10.340529 36 H 6.254553 7.330965 7.328893 6.238520 4.937466 37 H 2.860454 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145768 1.084399 42 H 8.143757 9.297727 9.438463 8.448351 7.164833 43 H 7.551484 8.809416 9.207812 8.434153 7.113205 31 32 33 34 35 31 C 0.000000 32 H 15.227863 0.000000 33 H 12.806256 4.164263 0.000000 34 H 12.216870 4.936855 3.590277 0.000000 35 H 13.921308 5.387869 6.996637 4.274033 0.000000 36 H 8.643765 6.717505 5.447354 4.528342 5.949415 37 H 6.571830 10.620554 7.174514 7.186274 10.484789 38 H 4.577278 12.382460 9.169821 9.049472 11.912264 39 H 2.671372 14.520688 11.519316 11.255599 13.716828 40 H 2.673219 13.234629 11.362152 10.510174 11.667937 41 H 4.593361 10.820462 8.943917 8.074969 9.457750 42 H 10.758402 4.606084 3.834446 4.500253 6.086700 43 H 10.579553 5.162437 2.767637 4.407194 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178447 0.000000 39 H 8.330323 4.630000 2.454380 0.000000 40 H 6.568639 6.318424 4.961658 4.306689 0.000000 41 H 4.132960 4.798903 4.301615 4.960484 2.479859 42 H 2.717707 6.913246 8.291862 10.215121 8.813193 43 H 3.392464 5.855900 7.477872 9.611119 8.996568 41 42 43 41 H 0.000000 42 H 6.461432 0.000000 43 H 6.642928 1.781751 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): 0.3449984 0.0570266 0.0542945 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 2809.4438930466 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3223 1010. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1100 491. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001724 0.000000165 0.000000446 2 9 0.000001988 0.000000183 -0.000000764 3 9 0.000002287 -0.000000719 -0.000000154 4 8 -0.000000308 -0.000000574 0.000000466 5 1 -0.000000401 -0.000000014 0.000000131 6 7 0.000001225 -0.000002589 0.000001287 7 7 0.000002179 -0.000002312 0.000000887 8 7 0.000000879 -0.000002060 0.000000939 9 7 -0.000000628 0.000000496 -0.000000141 10 7 -0.000002463 0.000002862 -0.000001037 11 6 0.000001678 -0.000002625 0.000001008 12 6 0.000000534 -0.000002229 0.000001231 13 6 0.000000666 -0.000001603 0.000000810 14 6 0.000000460 -0.000000679 0.000000277 15 6 0.000001402 -0.000000479 -0.000000068 16 6 0.000001276 -0.000000182 -0.000000291 17 6 0.000002090 -0.000000030 -0.000000630 18 6 0.000002858 -0.000000178 -0.000000912 19 6 0.000003015 0.000000115 -0.000000707 20 6 0.000002279 -0.000000604 -0.000000428 21 6 0.000000317 -0.000000223 0.000000082 22 6 -0.000000461 0.000000175 0.000000057 23 6 -0.000002071 0.000000679 0.000000155 24 6 -0.000001517 0.000000889 -0.000000109 25 6 -0.000001705 0.000001261 -0.000000285 26 6 -0.000002627 0.000001516 -0.000000165 27 6 -0.000002832 0.000001926 -0.000000343 28 6 -0.000002097 0.000002083 -0.000000678 29 6 -0.000001171 0.000001858 -0.000000797 30 6 -0.000000981 0.000001426 -0.000000599 31 6 -0.000002302 0.000002526 -0.000000848 32 1 0.000002568 -0.000002903 0.000001020 33 1 -0.000000232 -0.000002055 0.000001339 34 1 0.000000639 -0.000000157 -0.000000100 35 1 0.000003503 0.000000178 -0.000001176 36 1 0.000000907 -0.000000159 -0.000000187 37 1 -0.000002889 0.000000849 0.000000340 38 1 -0.000003210 0.000001393 0.000000115 39 1 -0.000003547 0.000002111 -0.000000239 40 1 -0.000000610 0.000001987 -0.000001044 41 1 -0.000000272 0.000001249 -0.000000682 42 1 0.000001241 -0.000001747 0.000000700 43 1 0.000000056 -0.000001805 0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000036 Search for a local minimum. Step number 43 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 43 DE= 1.73D-11 DEPred=-1.60D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 9.35D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00253 0.00591 0.00693 0.00955 0.01145 Eigenvalues --- 0.01246 0.01523 0.01580 0.01665 0.01799 Eigenvalues --- 0.01805 0.01828 0.01977 0.02040 0.02046 Eigenvalues --- 0.02061 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02276 0.02285 0.02390 0.02435 0.02454 Eigenvalues --- 0.02466 0.03293 0.03678 0.04654 0.05345 Eigenvalues --- 0.05471 0.05633 0.06590 0.07099 0.07501 Eigenvalues --- 0.08488 0.08567 0.09206 0.12654 0.13290 Eigenvalues --- 0.15181 0.15298 0.15859 0.15982 0.15998 Eigenvalues --- 0.16002 0.16005 0.16032 0.16045 0.16154 Eigenvalues --- 0.16424 0.17479 0.20345 0.21484 0.22124 Eigenvalues --- 0.22942 0.23158 0.23422 0.23636 0.23943 Eigenvalues --- 0.24040 0.24170 0.24628 0.24934 0.24968 Eigenvalues --- 0.25047 0.25112 0.25914 0.26090 0.26280 Eigenvalues --- 0.26808 0.30815 0.32199 0.33819 0.34060 Eigenvalues --- 0.34261 0.34663 0.34859 0.35032 0.35113 Eigenvalues --- 0.35146 0.35184 0.35280 0.35492 0.35675 Eigenvalues --- 0.35850 0.36330 0.36875 0.37798 0.39612 Eigenvalues --- 0.40440 0.41362 0.41623 0.41743 0.42320 Eigenvalues --- 0.43298 0.43693 0.44380 0.45113 0.45417 Eigenvalues --- 0.45832 0.46503 0.46673 0.46841 0.48855 Eigenvalues --- 0.49001 0.50947 0.51194 0.51594 0.52209 Eigenvalues --- 0.53108 0.54001 0.54648 0.55096 0.56137 Eigenvalues --- 0.59077 0.65783 1.22416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.41136761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53069876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37575 -0.00000 0.00000 -0.00000 -0.00000 3.37575 R2 3.19117 -0.00000 0.00000 -0.00000 -0.00000 3.19116 R3 2.55311 0.00000 0.00000 0.00000 0.00000 2.55311 R4 2.59628 0.00000 0.00000 0.00000 0.00000 2.59628 R5 1.82749 -0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.67633 0.00000 0.00000 -0.00000 -0.00000 2.67633 R7 2.57143 0.00000 0.00000 -0.00000 -0.00000 2.57143 R8 2.49930 0.00000 0.00000 0.00000 0.00000 2.49930 R9 2.57351 0.00000 0.00000 -0.00000 -0.00000 2.57351 R10 2.50390 -0.00000 0.00000 0.00000 0.00000 2.50390 R11 2.55138 -0.00000 0.00000 -0.00000 -0.00000 2.55138 R12 2.72718 0.00000 0.00000 0.00000 0.00000 2.72718 R13 2.54045 -0.00000 0.00000 0.00000 0.00000 2.54045 R14 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R17 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93092 -0.00000 0.00000 -0.00000 -0.00000 2.93092 R19 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 R20 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R21 2.94875 -0.00000 0.00000 -0.00000 -0.00000 2.94875 R22 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R23 2.63836 0.00000 0.00000 0.00000 0.00000 2.63836 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62335 0.00000 0.00000 0.00000 0.00000 2.62335 R26 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R27 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R28 2.60898 0.00000 0.00000 0.00000 0.00000 2.60898 R29 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R30 2.58799 0.00000 0.00000 0.00000 0.00000 2.58799 R31 2.60768 -0.00000 0.00000 -0.00000 -0.00000 2.60767 R32 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.76891 -0.00000 0.00000 -0.00000 -0.00000 2.76891 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65210 -0.00000 0.00000 -0.00000 -0.00000 2.65210 R38 2.61658 -0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65341 -0.00000 0.00000 0.00000 0.00000 2.65341 R43 2.69212 0.00000 0.00000 0.00000 0.00000 2.69212 R44 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R45 2.04959 0.00000 0.00000 -0.00000 -0.00000 2.04959 R46 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.54885 -0.00000 0.00000 -0.00000 -0.00000 1.54885 A2 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A3 1.78271 -0.00000 0.00000 -0.00000 -0.00000 1.78271 A4 1.77509 -0.00000 0.00000 -0.00000 -0.00000 1.77509 A5 1.91583 0.00000 0.00000 0.00000 0.00000 1.91583 A6 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A7 2.25362 -0.00000 0.00000 -0.00000 -0.00000 2.25362 A8 1.95257 -0.00000 0.00000 -0.00000 -0.00000 1.95257 A9 2.02152 0.00000 0.00000 0.00000 0.00000 2.02152 A10 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A11 2.11456 -0.00000 0.00000 -0.00000 -0.00000 2.11456 A12 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 0.00000 0.00000 0.00000 0.00000 2.21879 A14 2.13489 -0.00000 0.00000 -0.00000 -0.00000 2.13489 A15 1.94349 -0.00000 0.00000 -0.00000 -0.00000 1.94349 A16 1.88178 0.00000 0.00000 -0.00000 -0.00000 1.88178 A17 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A18 1.92828 0.00000 0.00000 0.00000 0.00000 1.92829 A19 1.88681 0.00000 0.00000 0.00000 0.00000 1.88681 A20 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A21 1.81916 0.00000 0.00000 0.00000 0.00000 1.81916 A22 1.94330 0.00000 0.00000 0.00000 0.00000 1.94330 A23 1.95909 -0.00000 0.00000 -0.00000 -0.00000 1.95909 A24 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A25 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A26 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A27 2.08979 -0.00000 0.00000 -0.00000 -0.00000 2.08979 A28 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A29 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 A30 2.07724 0.00000 0.00000 -0.00000 -0.00000 2.07724 A31 2.12495 -0.00000 0.00000 0.00000 0.00000 2.12495 A32 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A33 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A34 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A35 2.12920 0.00000 0.00000 0.00000 0.00000 2.12920 A36 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 A37 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06962 A38 2.14910 -0.00000 0.00000 -0.00000 -0.00000 2.14910 A39 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A40 2.05393 -0.00000 0.00000 -0.00000 -0.00000 2.05393 A41 2.09599 -0.00000 0.00000 -0.00000 -0.00000 2.09599 A42 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A43 2.23311 -0.00000 0.00000 -0.00000 -0.00000 2.23311 A44 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A45 2.00709 0.00000 0.00000 0.00000 0.00000 2.00709 A46 1.96760 0.00000 0.00000 0.00000 0.00000 1.96760 A47 2.18608 -0.00000 0.00000 -0.00000 -0.00000 2.18608 A48 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 A49 1.95281 0.00000 0.00000 0.00000 0.00000 1.95281 A50 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A51 2.23214 -0.00000 0.00000 -0.00000 -0.00000 2.23214 A52 2.00276 -0.00000 0.00000 -0.00000 -0.00000 2.00276 A53 2.09933 0.00000 0.00000 0.00000 0.00000 2.09934 A54 2.18108 -0.00000 0.00000 -0.00000 -0.00000 2.18108 A55 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A56 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A57 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A58 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A59 2.10386 0.00000 0.00000 0.00000 0.00000 2.10386 A60 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A61 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A62 2.10067 0.00000 0.00000 -0.00000 -0.00000 2.10067 A63 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A64 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A65 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A67 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A69 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A70 2.10734 0.00000 0.00000 -0.00000 -0.00000 2.10734 A71 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 A74 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 -0.01465 -0.00000 0.00000 -0.00000 -0.00000 -0.01466 D2 3.06943 -0.00000 0.00000 -0.00000 -0.00000 3.06943 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D5 -2.98256 0.00000 0.00000 0.00000 0.00000 -2.98256 D6 -0.93803 -0.00000 0.00000 0.00000 0.00000 -0.93803 D7 1.21066 -0.00000 0.00000 0.00000 0.00000 1.21066 D8 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D9 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D10 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D11 3.13384 -0.00000 0.00000 -0.00000 -0.00000 3.13384 D12 -0.01323 0.00000 0.00000 0.00000 0.00000 -0.01323 D13 -3.03353 0.00000 0.00000 0.00000 0.00000 -3.03353 D14 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D15 -3.12509 -0.00000 0.00000 -0.00000 -0.00000 -3.12509 D16 0.01654 -0.00000 0.00000 -0.00000 -0.00000 0.01654 D17 -3.12872 -0.00000 0.00000 -0.00000 -0.00000 -3.12872 D18 3.02358 -0.00000 0.00000 -0.00000 -0.00000 3.02358 D19 -0.12168 -0.00000 0.00000 0.00000 0.00000 -0.12168 D20 1.72706 0.00000 0.00000 0.00000 0.00000 1.72706 D21 -0.39095 0.00000 0.00000 0.00000 0.00000 -0.39095 D22 -2.47030 0.00000 0.00000 0.00000 0.00000 -2.47030 D23 -1.26722 -0.00000 0.00000 -0.00000 -0.00000 -1.26722 D24 2.89795 -0.00000 0.00000 -0.00000 -0.00000 2.89795 D25 0.81860 -0.00000 0.00000 -0.00000 -0.00000 0.81860 D26 0.02004 0.00000 0.00000 0.00000 0.00000 0.02004 D27 -3.06622 0.00000 0.00000 0.00000 0.00000 -3.06622 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01622 D29 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D30 1.18758 0.00000 0.00000 0.00000 0.00000 1.18758 D31 -0.88733 0.00000 0.00000 0.00000 0.00000 -0.88733 D32 -2.98648 -0.00000 0.00000 0.00000 0.00000 -2.98648 D33 -3.00494 0.00000 0.00000 0.00000 0.00000 -3.00494 D34 1.20334 -0.00000 0.00000 0.00000 0.00000 1.20334 D35 -0.89582 -0.00000 0.00000 0.00000 0.00000 -0.89581 D36 -0.91277 0.00000 0.00000 0.00000 0.00000 -0.91277 D37 -2.98767 0.00000 0.00000 0.00000 0.00000 -2.98767 D38 1.19636 0.00000 0.00000 0.00000 0.00000 1.19636 D39 -0.08353 -0.00000 0.00000 -0.00000 -0.00000 -0.08353 D40 -3.10279 -0.00000 0.00000 -0.00000 -0.00000 -3.10279 D41 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 D42 -1.10746 -0.00000 0.00000 -0.00000 -0.00000 -1.10746 D43 -2.25982 -0.00000 0.00000 -0.00000 -0.00000 -2.25982 D44 1.00411 -0.00000 0.00000 -0.00000 -0.00000 1.00411 D45 0.20831 -0.00000 0.00000 -0.00000 -0.00000 0.20831 D46 -2.95903 -0.00000 0.00000 -0.00000 -0.00000 -2.95903 D47 -1.81544 -0.00000 0.00000 -0.00000 -0.00000 -1.81544 D48 1.30040 -0.00000 0.00000 -0.00000 -0.00000 1.30040 D49 2.37538 -0.00000 0.00000 -0.00000 -0.00000 2.37538 D50 -0.79196 0.00000 0.00000 -0.00000 -0.00000 -0.79196 D51 -3.04085 -0.00000 0.00000 -0.00000 -0.00000 -3.04085 D52 0.04488 -0.00000 0.00000 0.00000 0.00000 0.04488 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D55 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01090 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03185 -0.00000 0.00000 -0.00000 -0.00000 -3.03185 D58 0.04799 0.00000 0.00000 0.00000 0.00000 0.04799 D59 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D60 -0.03599 -0.00000 0.00000 -0.00000 -0.00000 -0.03599 D61 0.05605 -0.00000 0.00000 -0.00000 -0.00000 0.05605 D62 -3.12320 -0.00000 0.00000 -0.00000 -0.00000 -3.12320 D63 -3.11991 0.00000 0.00000 -0.00000 -0.00000 -3.11991 D64 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D65 0.05977 0.00000 0.00000 0.00000 0.00000 0.05977 D66 -3.04431 0.00000 0.00000 0.00000 0.00000 -3.04431 D67 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D68 3.07297 0.00000 0.00000 0.00000 0.00000 3.07297 D69 3.05417 0.00000 0.00000 0.00000 0.00000 3.05418 D70 -0.02421 -0.00000 0.00000 -0.00000 -0.00000 -0.02421 D71 0.03387 -0.00000 0.00000 -0.00000 -0.00000 0.03387 D72 3.11296 0.00000 0.00000 0.00000 0.00000 3.11296 D73 -3.08241 -0.00000 0.00000 -0.00000 -0.00000 -3.08241 D74 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D75 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D76 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D77 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12652 D78 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D79 -3.08459 0.00000 0.00000 0.00000 0.00000 -3.08458 D80 0.05399 0.00000 0.00000 0.00000 0.00000 0.05399 D81 0.06361 -0.00000 0.00000 0.00000 0.00000 0.06361 D82 -3.08100 -0.00000 0.00000 0.00000 0.00000 -3.08100 D83 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D84 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D87 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D88 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D91 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D92 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D93 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D94 -0.00418 0.00000 0.00000 -0.00000 -0.00000 -0.00418 D95 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D96 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D100 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D102 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.310043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174857 5.357613 7.774963 2 9 0 0.039608 7.368135 1.069591 3 9 0 2.828312 10.167436 4.825082 4 8 0 2.568637 5.935590 5.052016 5 1 0 1.619176 5.751971 5.047410 6 7 0 4.947065 6.167916 1.653122 7 7 0 4.799586 8.214659 2.636583 8 7 0 4.641190 7.222416 3.555814 9 7 0 1.772408 7.738698 8.786446 10 7 0 0.084540 9.096538 16.080129 11 6 0 4.982949 7.521861 1.522109 12 6 0 4.720427 6.019616 2.947663 13 6 0 4.278864 7.531954 4.918028 14 6 0 2.759086 7.335060 5.156841 15 6 0 1.972236 8.099950 4.047474 16 6 0 1.290814 7.382804 3.062269 17 6 0 0.697462 8.074380 2.014988 18 6 0 0.725164 9.468181 1.939163 19 6 0 1.427210 10.161288 2.904993 20 6 0 2.045515 9.486981 3.924086 21 6 0 2.369541 7.854640 6.483500 22 6 0 2.085676 7.135573 7.626544 23 6 0 1.805846 5.513284 9.415474 24 6 0 1.625906 6.854770 9.786220 25 6 0 1.295625 7.315511 11.137357 26 6 0 1.203365 6.420592 12.213677 27 6 0 0.891794 6.872697 13.484795 28 6 0 0.666040 8.240709 13.701973 29 6 0 0.757014 9.144982 12.631657 30 6 0 1.069204 8.681610 11.365658 31 6 0 0.346537 8.710746 15.008304 32 1 0 5.158814 8.018006 0.577438 33 1 0 4.610646 5.090836 3.488156 34 1 0 1.256597 6.300147 3.066248 35 1 0 0.164397 9.958030 1.144179 36 1 0 2.316753 8.932613 6.594998 37 1 0 1.725469 4.634653 10.041116 38 1 0 1.380377 5.360355 12.065936 39 1 0 0.823316 6.175947 14.312817 40 1 0 0.582280 10.201758 12.802084 41 1 0 1.142081 9.372496 10.533020 42 1 0 4.564309 8.564045 5.112239 43 1 0 4.818309 6.868952 5.598841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318708 0.000000 3 F 5.680069 5.451300 0.000000 4 O 2.811327 4.930302 4.245874 0.000000 5 H 2.811378 4.574938 4.583423 0.967064 0.000000 6 N 6.768948 5.085683 5.526898 4.154922 4.771692 7 N 6.438544 5.082270 3.533948 4.000700 4.689555 8 N 5.230822 5.232312 3.683844 2.861821 3.676905 9 N 2.618134 7.917686 4.765092 4.222694 4.236857 10 N 9.344772 15.109786 11.634052 11.738041 11.630224 11 C 7.188013 4.966390 4.748806 4.561294 5.184132 12 C 5.497362 5.220702 4.930437 3.010907 3.754774 13 C 4.161331 5.727879 3.009734 2.343333 3.202970 14 C 3.332593 4.909406 2.852580 1.416253 1.953852 15 C 4.632023 3.624692 2.368974 2.459523 2.576340 16 C 5.205036 2.352977 3.636700 2.772426 2.590023 17 C 6.537646 1.351048 4.100979 4.159237 3.929213 18 C 7.283881 2.374097 3.638780 5.056425 4.926527 19 C 6.881197 3.618818 2.376945 4.875354 4.906004 20 C 5.647801 4.081827 1.373894 3.762746 3.923508 21 C 2.817964 5.914025 2.882680 2.402403 2.654547 22 C 1.786371 6.872707 4.194268 2.881216 2.963766 23 C 1.688692 8.730053 6.616514 4.449714 4.378562 24 C 2.566707 8.874655 6.085427 4.913891 4.865443 25 C 3.988999 10.145948 7.094182 6.368369 6.295777 26 C 4.666466 11.244680 8.442193 7.306749 7.209393 27 C 6.045156 12.454275 9.465518 8.648799 8.542516 28 C 6.761525 12.677968 9.337392 9.151787 9.055592 29 C 6.319962 11.719779 8.141149 8.428116 8.353242 30 C 5.016424 10.430449 6.934066 7.046346 6.986094 31 C 8.179699 14.006588 10.582020 10.571986 10.468685 32 H 8.233228 5.183707 5.300355 5.573806 6.135519 33 H 4.937707 5.650658 5.544001 2.707225 3.437624 34 H 4.889128 2.570661 4.529869 2.407826 2.087334 35 H 8.317035 2.593972 4.548554 6.101768 5.919672 36 H 3.767369 6.177629 2.217901 3.380294 3.605291 37 H 2.420759 9.529025 7.683421 5.224413 5.118281 38 H 4.363904 11.258261 8.811045 7.137082 7.033498 39 H 6.726059 13.319855 10.486615 9.426895 9.309185 40 H 7.160585 12.082023 8.287243 9.066937 9.000596 41 H 4.979236 9.735985 6.004653 6.624861 6.589973 42 H 4.804246 6.184345 2.380548 3.300774 4.072563 43 H 3.742657 6.602974 3.929222 2.496238 3.433099 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964302 6.871037 5.987985 0.000000 10 N 15.503532 14.273692 13.458598 7.608577 0.000000 11 C 1.360742 1.325008 2.083848 7.945136 15.440530 12 C 1.322571 2.218389 1.350131 6.762946 14.262557 13 C 3.600931 2.437668 1.443164 4.614079 12.026336 14 C 4.292496 3.359916 2.473518 3.782921 11.383067 15 C 4.279636 3.161911 2.852211 4.756920 12.220530 16 C 4.102416 3.631071 3.390329 5.755414 13.185471 17 C 4.671688 4.151323 4.318908 6.864461 14.115546 18 C 5.366377 4.319563 4.795025 7.139545 14.160347 19 C 5.468416 3.903118 4.403430 6.370211 13.286108 20 C 4.959079 3.295661 3.464305 5.174323 12.319384 21 C 5.728981 4.564373 3.759181 2.381925 9.942777 22 C 6.693704 5.781820 4.807186 1.344347 8.905786 23 C 8.399399 7.887538 6.730225 2.312847 7.760169 24 C 8.811876 7.939701 6.931455 1.342512 6.856720 25 C 10.227449 9.238472 8.287417 2.435815 5.391639 26 C 11.207340 10.386155 9.349875 3.715794 4.833415 27 C 12.527187 11.608419 10.619084 4.857975 3.511821 28 C 12.953704 11.812271 10.944555 5.063445 2.593494 29 C 12.122198 10.821710 10.057536 4.218330 3.513762 30 C 10.755920 9.504238 8.711027 2.834769 4.834042 31 C 14.352412 13.158086 12.321473 6.456741 1.168882 32 H 2.150527 2.099475 3.125959 8.884456 16.347627 33 H 2.154212 3.243322 2.132872 6.568001 13.967428 34 H 3.953981 4.050030 3.541994 5.920824 13.362433 35 H 6.123553 5.172194 5.774187 8.118828 14.960987 36 H 6.243735 4.727470 4.190993 2.554249 9.745632 37 H 9.115263 8.780304 7.566842 3.348357 7.685749 38 H 11.036309 10.428362 9.301739 4.070044 5.634891 39 H 13.314400 12.502060 11.462303 5.820975 3.492711 40 H 12.634183 11.183543 10.528283 4.858849 3.494973 41 H 10.178400 8.779046 8.096173 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687825 11.859447 43 H 4.009579 3.253651 2.080930 4.493862 11.714440 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265178 3.233839 1.550975 0.000000 15 C 3.971908 3.618001 2.530023 1.560412 0.000000 16 C 4.002911 3.692379 3.520587 2.558384 1.396160 17 C 4.348977 4.612612 4.642015 3.829898 2.399312 18 C 4.700088 5.373248 5.025076 4.363541 2.805747 19 C 4.639205 5.291554 4.370084 3.851269 2.418973 20 C 4.273139 4.486778 3.130160 2.580626 1.394435 21 C 5.617477 4.625594 2.490049 1.477070 2.480374 22 C 6.768127 5.484450 3.507599 2.567627 3.708454 23 C 8.742630 7.112224 5.515239 4.729005 5.961036 24 C 8.944847 7.552444 5.585343 4.790191 5.882485 25 C 10.300095 8.971048 6.901204 6.157002 7.165165 26 C 11.393318 9.919149 7.995018 7.283918 8.372472 27 C 12.659575 11.243546 9.235603 8.547244 9.577919 28 C 12.942239 11.705832 9.524312 8.844226 9.743476 29 C 11.996463 10.920453 8.631649 7.947138 8.732529 30 C 10.656354 9.554071 7.293528 6.574063 7.396595 31 C 14.310389 13.108476 10.893411 10.235440 11.097556 32 H 1.081430 3.131088 4.455477 5.214982 4.711915 33 H 3.148624 1.080192 2.848451 3.354001 4.040892 34 H 4.214576 3.477195 3.752404 2.774725 2.171229 35 H 5.412596 6.286579 6.087415 5.451040 3.892282 36 H 5.901952 5.250358 2.936657 2.194569 2.702203 37 H 9.566642 7.823360 6.415623 5.675976 6.927693 38 H 11.350019 9.733111 8.013093 7.316823 8.494199 39 H 13.517258 12.015766 10.101566 9.429881 10.507096 40 H 12.401031 11.477115 9.107739 8.450218 9.110036 41 H 9.968633 9.032387 6.689928 5.972366 6.661144 42 H 3.761707 3.344231 1.088305 2.184314 2.840414 43 H 4.131966 2.785623 1.092739 2.157086 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094947 4.360542 3.052889 22 C 4.639561 5.856454 6.295899 5.646377 4.386220 23 C 6.642557 7.909166 8.526682 8.008350 6.782555 24 C 6.752971 7.920953 8.319709 7.637004 6.439660 25 C 8.075370 9.173401 9.463941 8.711348 7.570264 26 C 9.202269 10.344284 10.727633 10.034666 8.878585 27 C 10.442627 11.534222 11.834945 11.092056 9.978612 28 C 10.692504 11.688211 11.826829 10.992852 9.953051 29 C 9.744917 10.670679 10.697425 9.802553 8.809029 30 C 8.407275 9.377736 9.465509 8.596538 7.548430 31 C 12.056651 13.013622 13.096545 12.237731 11.240505 32 H 4.641044 4.687578 4.859480 4.892446 4.801101 33 H 4.056572 5.136610 6.054543 6.015298 5.108426 34 H 1.083204 2.136745 3.404288 3.868271 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991821 4.933068 4.949423 3.989620 2.741289 37 H 7.513026 8.792454 9.487109 9.030886 7.814446 38 H 9.228452 10.433305 10.947834 10.342825 9.152113 39 H 11.324746 12.444134 12.804521 12.099012 10.971893 40 H 10.164276 10.995473 10.888599 9.933174 9.026118 41 H 7.732601 8.627842 8.604496 7.674001 6.671380 42 H 4.038995 4.978477 5.062105 4.155058 2.933913 43 H 4.375095 5.592712 6.074789 5.440206 4.165005 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431131 0.000000 24 C 3.529970 2.225857 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386669 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119592 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533628 7.740333 9.778901 9.931577 11.266305 33 H 4.651156 5.261433 6.571032 7.189280 8.628373 34 H 3.915700 4.709736 6.421332 6.752927 8.134820 35 H 6.147785 7.326570 9.532284 9.297908 10.398374 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841464 3.494926 1.081610 2.236919 2.928056 38 H 6.193827 4.832913 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647045 3.406645 40 H 6.973361 6.200637 5.911686 4.624599 3.407432 41 H 4.495460 3.787057 4.072224 2.670344 2.149415 42 H 2.683397 3.808659 5.952654 5.779441 6.967438 43 H 2.784002 3.413202 5.047718 5.265528 6.579049 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393521 13.642545 13.874006 12.882163 11.556425 33 H 9.461107 10.813773 11.393142 10.718684 9.353636 34 H 9.148377 10.440643 10.827428 9.991983 8.636359 35 H 11.667335 12.741239 12.684598 11.531453 10.340530 36 H 6.254553 7.330965 7.328893 6.238520 4.937466 37 H 2.860453 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145767 1.084399 42 H 8.143756 9.297726 9.438463 8.448351 7.164833 43 H 7.551484 8.809416 9.207812 8.434153 7.113206 31 32 33 34 35 31 C 0.000000 32 H 15.227862 0.000000 33 H 12.806256 4.164263 0.000000 34 H 12.216869 4.936852 3.590276 0.000000 35 H 13.921309 5.387865 6.996637 4.274032 0.000000 36 H 8.643765 6.717503 5.447354 4.528343 5.949416 37 H 6.571829 10.620552 7.174513 7.186272 10.484788 38 H 4.577278 12.382458 9.169820 9.049471 11.912262 39 H 2.671372 14.520687 11.519315 11.255598 13.716827 40 H 2.673219 13.234629 11.362152 10.510174 11.667937 41 H 4.593361 10.820462 8.943918 8.074969 9.457751 42 H 10.758403 4.606084 3.834445 4.500253 6.086700 43 H 10.579553 5.162437 2.767636 4.407194 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178446 0.000000 39 H 8.330323 4.630000 2.454380 0.000000 40 H 6.568640 6.318424 4.961658 4.306689 0.000000 41 H 4.132961 4.798903 4.301615 4.960484 2.479859 42 H 2.717706 6.913246 8.291861 10.215120 8.813193 43 H 3.392464 5.855899 7.477871 9.611119 8.996569 41 42 43 41 H 0.000000 42 H 6.461432 0.000000 43 H 6.642929 1.781751 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): 0.3449985 0.0570266 0.0542945 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 2809.4440282810 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= -0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2653. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1100 491. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001564 0.000000129 0.000000327 2 9 0.000002035 0.000000266 -0.000000698 3 9 0.000002267 -0.000000828 -0.000000307 4 8 -0.000000272 -0.000000574 0.000000420 5 1 -0.000000424 -0.000000002 0.000000130 6 7 0.000000967 -0.000002583 0.000001260 7 7 0.000001741 -0.000002336 0.000000821 8 7 0.000001123 -0.000002074 0.000000994 9 7 -0.000000572 0.000000660 -0.000000210 10 7 -0.000002465 0.000002867 -0.000001023 11 6 0.000002132 -0.000002617 0.000001074 12 6 0.000000510 -0.000002210 0.000001216 13 6 0.000000700 -0.000001618 0.000000755 14 6 0.000000529 -0.000000644 0.000000239 15 6 0.000001284 -0.000000300 -0.000000276 16 6 0.000001294 -0.000000148 -0.000000278 17 6 0.000002074 0.000000037 -0.000000618 18 6 0.000003026 0.000000149 -0.000000781 19 6 0.000002942 -0.000000797 -0.000000763 20 6 0.000002182 -0.000000251 -0.000000320 21 6 0.000000323 -0.000000170 -0.000000056 22 6 -0.000000596 0.000000163 0.000000066 23 6 -0.000002213 0.000000636 0.000000347 24 6 -0.000001467 0.000000751 0.000000001 25 6 -0.000001716 0.000001280 -0.000000254 26 6 -0.000002640 0.000001512 -0.000000115 27 6 -0.000002831 0.000001927 -0.000000336 28 6 -0.000002103 0.000002111 -0.000000655 29 6 -0.000001175 0.000001842 -0.000000782 30 6 -0.000000987 0.000001454 -0.000000592 31 6 -0.000002297 0.000002512 -0.000000877 32 1 0.000002576 -0.000002901 0.000001015 33 1 -0.000000223 -0.000002067 0.000001343 34 1 0.000000647 -0.000000139 -0.000000109 35 1 0.000003526 0.000000134 -0.000001125 36 1 0.000000912 -0.000000121 -0.000000175 37 1 -0.000002904 0.000000775 0.000000401 38 1 -0.000003203 0.000001364 0.000000102 39 1 -0.000003547 0.000002110 -0.000000236 40 1 -0.000000609 0.000001988 -0.000001044 41 1 -0.000000267 0.000001256 -0.000000705 42 1 0.000001230 -0.000001732 0.000000713 43 1 0.000000056 -0.000001813 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000043 Search for a local minimum. Step number 44 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 44 DE= -9.09D-12 DEPred=-1.31D-12 R= 6.94D+00 Trust test= 6.94D+00 RLast= 7.87D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00253 0.00589 0.00691 0.00955 0.01147 Eigenvalues --- 0.01247 0.01523 0.01580 0.01669 0.01799 Eigenvalues --- 0.01805 0.01828 0.01977 0.02040 0.02046 Eigenvalues --- 0.02061 0.02120 0.02127 0.02140 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02245 Eigenvalues --- 0.02275 0.02287 0.02390 0.02435 0.02453 Eigenvalues --- 0.02466 0.03280 0.03679 0.04653 0.05344 Eigenvalues --- 0.05475 0.05637 0.06591 0.07100 0.07502 Eigenvalues --- 0.08490 0.08568 0.09199 0.12634 0.13380 Eigenvalues --- 0.15185 0.15281 0.15862 0.15982 0.15998 Eigenvalues --- 0.16002 0.16005 0.16033 0.16044 0.16159 Eigenvalues --- 0.16406 0.17493 0.20343 0.21486 0.22125 Eigenvalues --- 0.22940 0.23162 0.23391 0.23630 0.23953 Eigenvalues --- 0.24040 0.24158 0.24630 0.24933 0.24970 Eigenvalues --- 0.25046 0.25113 0.25913 0.26090 0.26275 Eigenvalues --- 0.26818 0.30780 0.32188 0.33815 0.34070 Eigenvalues --- 0.34260 0.34660 0.34859 0.35032 0.35114 Eigenvalues --- 0.35147 0.35184 0.35280 0.35490 0.35674 Eigenvalues --- 0.35853 0.36317 0.36907 0.37797 0.39607 Eigenvalues --- 0.40460 0.41355 0.41621 0.41751 0.42320 Eigenvalues --- 0.43264 0.43758 0.44422 0.45088 0.45419 Eigenvalues --- 0.45815 0.46505 0.46673 0.46870 0.48801 Eigenvalues --- 0.49011 0.50930 0.51190 0.51581 0.52273 Eigenvalues --- 0.53109 0.54000 0.54645 0.55140 0.56139 Eigenvalues --- 0.59070 0.65804 1.22413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.66876133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53285125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37575 0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19116 0.00000 0.00000 0.00000 0.00000 3.19117 R3 2.55311 -0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 -0.00000 0.00000 -0.00000 -0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 -0.00000 0.00000 0.00000 0.00000 2.67633 R7 2.57143 0.00000 0.00000 0.00000 0.00000 2.57143 R8 2.49930 0.00000 0.00000 -0.00000 -0.00000 2.49930 R9 2.57351 -0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 -0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72718 -0.00000 0.00000 -0.00000 -0.00000 2.72718 R13 2.54045 0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 R16 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R17 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R18 2.93092 0.00000 0.00000 0.00000 0.00000 2.93092 R19 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 0.00000 0.00000 0.00000 0.00000 2.94875 R22 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R23 2.63836 -0.00000 0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R25 2.62335 -0.00000 0.00000 -0.00000 -0.00000 2.62335 R26 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 -0.00000 0.00000 -0.00000 -0.00000 2.60898 R29 2.05834 -0.00000 0.00000 -0.00000 -0.00000 2.05834 R30 2.58799 -0.00000 0.00000 -0.00000 -0.00000 2.58799 R31 2.60767 0.00000 0.00000 0.00000 0.00000 2.60768 R32 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.76891 0.00000 0.00000 0.00000 0.00000 2.76891 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R38 2.61658 0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65341 -0.00000 0.00000 -0.00000 -0.00000 2.65341 R43 2.69212 -0.00000 0.00000 -0.00000 -0.00000 2.69212 R44 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R45 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54885 0.00000 0.00000 0.00000 0.00000 1.54885 A2 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A3 1.78271 0.00000 0.00000 0.00000 0.00000 1.78271 A4 1.77509 0.00000 0.00000 0.00000 0.00000 1.77509 A5 1.91583 -0.00000 0.00000 -0.00000 -0.00000 1.91583 A6 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 0.00000 0.00000 0.00000 0.00000 1.95257 A9 2.02152 -0.00000 0.00000 -0.00000 -0.00000 2.02152 A10 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A11 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A12 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 -0.00000 0.00000 -0.00000 -0.00000 2.21879 A14 2.13489 0.00000 0.00000 0.00000 0.00000 2.13489 A15 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A16 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A17 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A18 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A19 1.88681 -0.00000 0.00000 -0.00000 -0.00000 1.88681 A20 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 -0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 -0.00000 0.00000 -0.00000 -0.00000 1.94330 A23 1.95909 0.00000 0.00000 0.00000 0.00000 1.95909 A24 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A25 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A26 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A27 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A28 2.12233 -0.00000 0.00000 -0.00000 -0.00000 2.12233 A29 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 A30 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A31 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A32 2.07967 0.00000 0.00000 -0.00000 -0.00000 2.07967 A33 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A34 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A35 2.12920 -0.00000 0.00000 -0.00000 -0.00000 2.12920 A36 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 A37 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A38 2.14910 0.00000 0.00000 0.00000 0.00000 2.14910 A39 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A40 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 A41 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A42 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A43 2.23311 0.00000 0.00000 0.00000 0.00000 2.23311 A44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A45 2.00709 -0.00000 0.00000 -0.00000 -0.00000 2.00709 A46 1.96760 -0.00000 0.00000 -0.00000 -0.00000 1.96760 A47 2.18608 0.00000 0.00000 0.00000 0.00000 2.18608 A48 2.12804 -0.00000 0.00000 0.00000 0.00000 2.12804 A49 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A50 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A51 2.23214 0.00000 0.00000 0.00000 0.00000 2.23214 A52 2.00276 0.00000 0.00000 0.00000 0.00000 2.00276 A53 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A54 2.18108 0.00000 0.00000 0.00000 0.00000 2.18108 A55 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A56 2.08570 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A57 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A58 2.10698 -0.00000 0.00000 0.00000 0.00000 2.10698 A59 2.10386 -0.00000 0.00000 -0.00000 -0.00000 2.10386 A60 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A61 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A62 2.10067 -0.00000 0.00000 0.00000 0.00000 2.10067 A63 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A64 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A65 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A67 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A71 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A74 3.14177 0.00000 0.00000 0.00000 0.00000 3.14177 D1 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D2 3.06943 0.00000 0.00000 0.00000 0.00000 3.06943 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D5 -2.98256 -0.00000 0.00000 -0.00000 -0.00000 -2.98256 D6 -0.93803 0.00000 0.00000 -0.00000 -0.00000 -0.93803 D7 1.21066 -0.00000 0.00000 -0.00000 -0.00000 1.21066 D8 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D9 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D10 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D11 3.13384 0.00000 0.00000 0.00000 0.00000 3.13384 D12 -0.01323 -0.00000 0.00000 -0.00000 -0.00000 -0.01323 D13 -3.03353 -0.00000 0.00000 -0.00000 -0.00000 -3.03353 D14 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D15 -3.12509 0.00000 0.00000 0.00000 0.00000 -3.12509 D16 0.01654 0.00000 0.00000 0.00000 0.00000 0.01654 D17 -3.12872 0.00000 0.00000 0.00000 0.00000 -3.12872 D18 3.02358 0.00000 0.00000 0.00000 0.00000 3.02358 D19 -0.12168 0.00000 0.00000 -0.00000 -0.00000 -0.12168 D20 1.72706 -0.00000 0.00000 -0.00000 -0.00000 1.72706 D21 -0.39095 -0.00000 0.00000 -0.00000 -0.00000 -0.39095 D22 -2.47030 -0.00000 0.00000 -0.00000 -0.00000 -2.47030 D23 -1.26722 0.00000 0.00000 0.00000 0.00000 -1.26722 D24 2.89795 0.00000 0.00000 0.00000 0.00000 2.89795 D25 0.81860 0.00000 0.00000 0.00000 0.00000 0.81860 D26 0.02004 -0.00000 0.00000 -0.00000 -0.00000 0.02004 D27 -3.06622 -0.00000 0.00000 -0.00000 -0.00000 -3.06622 D28 -0.01622 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D30 1.18758 -0.00000 0.00000 -0.00000 -0.00000 1.18758 D31 -0.88733 -0.00000 0.00000 -0.00000 -0.00000 -0.88733 D32 -2.98648 0.00000 0.00000 -0.00000 -0.00000 -2.98648 D33 -3.00494 0.00000 0.00000 -0.00000 -0.00000 -3.00494 D34 1.20334 0.00000 0.00000 -0.00000 -0.00000 1.20334 D35 -0.89581 0.00000 0.00000 -0.00000 -0.00000 -0.89582 D36 -0.91277 -0.00000 0.00000 -0.00000 -0.00000 -0.91277 D37 -2.98767 -0.00000 0.00000 -0.00000 -0.00000 -2.98767 D38 1.19636 -0.00000 0.00000 -0.00000 -0.00000 1.19636 D39 -0.08353 0.00000 0.00000 0.00000 0.00000 -0.08353 D40 -3.10279 0.00000 0.00000 0.00000 0.00000 -3.10279 D41 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 D42 -1.10746 0.00000 0.00000 0.00000 0.00000 -1.10746 D43 -2.25982 0.00000 0.00000 0.00000 0.00000 -2.25982 D44 1.00411 0.00000 0.00000 0.00000 0.00000 1.00411 D45 0.20831 0.00000 0.00000 0.00000 0.00000 0.20831 D46 -2.95903 0.00000 0.00000 0.00000 0.00000 -2.95903 D47 -1.81544 0.00000 0.00000 0.00000 0.00000 -1.81544 D48 1.30040 0.00000 0.00000 0.00000 0.00000 1.30040 D49 2.37538 0.00000 0.00000 0.00000 0.00000 2.37538 D50 -0.79196 -0.00000 0.00000 0.00000 0.00000 -0.79196 D51 -3.04085 0.00000 0.00000 0.00000 0.00000 -3.04085 D52 0.04488 0.00000 0.00000 -0.00000 -0.00000 0.04488 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D55 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03185 0.00000 0.00000 0.00000 0.00000 -3.03185 D58 0.04799 -0.00000 0.00000 -0.00000 -0.00000 0.04799 D59 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D60 -0.03599 0.00000 0.00000 0.00000 0.00000 -0.03599 D61 0.05605 0.00000 0.00000 0.00000 0.00000 0.05605 D62 -3.12320 0.00000 0.00000 0.00000 0.00000 -3.12320 D63 -3.11991 -0.00000 0.00000 0.00000 0.00000 -3.11991 D64 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D65 0.05977 -0.00000 0.00000 -0.00000 -0.00000 0.05977 D66 -3.04431 -0.00000 0.00000 0.00000 0.00000 -3.04431 D67 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D68 3.07297 -0.00000 0.00000 -0.00000 -0.00000 3.07297 D69 3.05418 -0.00000 0.00000 -0.00000 -0.00000 3.05417 D70 -0.02421 0.00000 0.00000 0.00000 0.00000 -0.02421 D71 0.03387 0.00000 0.00000 0.00000 0.00000 0.03387 D72 3.11296 -0.00000 0.00000 -0.00000 -0.00000 3.11296 D73 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D74 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D75 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D76 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D77 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D78 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D79 -3.08458 -0.00000 0.00000 -0.00000 -0.00000 -3.08459 D80 0.05399 -0.00000 0.00000 -0.00000 -0.00000 0.05399 D81 0.06361 0.00000 0.00000 -0.00000 -0.00000 0.06361 D82 -3.08100 0.00000 0.00000 -0.00000 -0.00000 -3.08100 D83 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D84 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D87 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D88 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D93 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00418 0.00000 0.00000 0.00000 0.00000 -0.00418 D95 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D96 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D100 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.342274D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7864 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6887 -DE/DX = 0.0 ! ! R3 R(2,17) 1.351 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3739 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4163 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3607 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3226 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.325 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3501 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4432 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3443 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3425 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1689 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0802 -DE/DX = 0.0 ! ! R18 R(13,14) 1.551 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5604 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4771 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3962 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3944 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3882 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3961 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3806 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0892 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3695 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3799 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4034 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4652 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4028 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4034 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4034 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4041 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4246 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3838 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0844 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7425 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.663 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1417 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.7052 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7689 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6675 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.123 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.8742 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8247 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.017 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1555 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5518 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1275 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3203 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.3537 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.8183 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5123 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4826 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.106 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5563 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2301 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3427 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2476 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.8092 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6136 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.459 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7361 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.6004 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3032 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.017 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7506 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.1563 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3986 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5723 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9943 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.2477 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.5806 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1345 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.1963 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.6816 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.0913 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.1324 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9475 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.04 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9978 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7353 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2532 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9274 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8875 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2177 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8922 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7495 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.283 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9664 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4488 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.502 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.049 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7211 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5425 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7357 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7711 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3595 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8692 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9591 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9731 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0677 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7581 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.82 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4219 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7416 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9744 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.284 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0057 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.01 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.8397 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.8652 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.3089 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7728 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8879 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7453 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.3659 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1806 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5812 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6665 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.556 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7581 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.8085 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.358 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0547 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9477 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2622 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.2381 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.9718 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.9534 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.3995 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.5378 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6066 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0405 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.9022 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1484 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.6813 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9295 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4119 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0432 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.84 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.1128 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1704 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.9464 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.3264 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.2978 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.181 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5462 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.786 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.7766 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.5379 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.4527 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4781 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.5313 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.9353 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.5402 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.017 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5076 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 136.0995 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.376 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.2281 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.5716 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0077 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.792 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.6247 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8373 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.7123 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.7496 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9048 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0622 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.2114 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.946 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.7576 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.3916 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.4245 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.4263 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.678 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.0682 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.9914 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.3874 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 1.9407 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.3596 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6093 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1904 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2767 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.917 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1363 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.504 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7337 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.0934 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.6446 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5283 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9216 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2494 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0937 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5785 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.931 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0914 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0997 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9227 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0362 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9174 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6418 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2394 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0168 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9358 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.865 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.054 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0109 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9891 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9299 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0701 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.048 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9747 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.952 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174857 5.357613 7.774963 2 9 0 0.039608 7.368135 1.069591 3 9 0 2.828312 10.167436 4.825082 4 8 0 2.568637 5.935590 5.052016 5 1 0 1.619176 5.751971 5.047410 6 7 0 4.947065 6.167916 1.653122 7 7 0 4.799586 8.214659 2.636583 8 7 0 4.641190 7.222416 3.555814 9 7 0 1.772408 7.738698 8.786446 10 7 0 0.084540 9.096538 16.080129 11 6 0 4.982949 7.521861 1.522109 12 6 0 4.720427 6.019616 2.947663 13 6 0 4.278864 7.531954 4.918028 14 6 0 2.759086 7.335060 5.156841 15 6 0 1.972236 8.099950 4.047474 16 6 0 1.290814 7.382804 3.062269 17 6 0 0.697462 8.074380 2.014988 18 6 0 0.725164 9.468181 1.939163 19 6 0 1.427210 10.161288 2.904993 20 6 0 2.045515 9.486981 3.924086 21 6 0 2.369541 7.854640 6.483500 22 6 0 2.085676 7.135573 7.626544 23 6 0 1.805846 5.513284 9.415474 24 6 0 1.625906 6.854770 9.786220 25 6 0 1.295625 7.315511 11.137357 26 6 0 1.203365 6.420592 12.213677 27 6 0 0.891794 6.872697 13.484795 28 6 0 0.666040 8.240709 13.701973 29 6 0 0.757014 9.144982 12.631657 30 6 0 1.069204 8.681610 11.365658 31 6 0 0.346537 8.710746 15.008304 32 1 0 5.158814 8.018006 0.577438 33 1 0 4.610646 5.090836 3.488156 34 1 0 1.256597 6.300147 3.066248 35 1 0 0.164397 9.958030 1.144179 36 1 0 2.316753 8.932613 6.594998 37 1 0 1.725469 4.634653 10.041116 38 1 0 1.380377 5.360355 12.065936 39 1 0 0.823316 6.175947 14.312817 40 1 0 0.582280 10.201758 12.802084 41 1 0 1.142081 9.372496 10.533020 42 1 0 4.564309 8.564045 5.112239 43 1 0 4.818309 6.868952 5.598841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318708 0.000000 3 F 5.680069 5.451300 0.000000 4 O 2.811327 4.930302 4.245874 0.000000 5 H 2.811378 4.574938 4.583423 0.967064 0.000000 6 N 6.768948 5.085683 5.526898 4.154922 4.771692 7 N 6.438544 5.082270 3.533948 4.000700 4.689555 8 N 5.230822 5.232312 3.683844 2.861821 3.676905 9 N 2.618134 7.917686 4.765092 4.222694 4.236857 10 N 9.344772 15.109786 11.634052 11.738041 11.630224 11 C 7.188013 4.966390 4.748806 4.561294 5.184132 12 C 5.497362 5.220702 4.930437 3.010907 3.754774 13 C 4.161331 5.727879 3.009734 2.343333 3.202970 14 C 3.332593 4.909406 2.852580 1.416253 1.953852 15 C 4.632023 3.624692 2.368974 2.459523 2.576340 16 C 5.205036 2.352977 3.636700 2.772426 2.590023 17 C 6.537646 1.351048 4.100979 4.159237 3.929213 18 C 7.283881 2.374097 3.638780 5.056425 4.926527 19 C 6.881197 3.618818 2.376945 4.875354 4.906004 20 C 5.647801 4.081827 1.373894 3.762746 3.923508 21 C 2.817964 5.914025 2.882680 2.402403 2.654547 22 C 1.786371 6.872707 4.194268 2.881216 2.963766 23 C 1.688692 8.730053 6.616514 4.449714 4.378562 24 C 2.566707 8.874655 6.085427 4.913891 4.865443 25 C 3.988999 10.145948 7.094182 6.368369 6.295777 26 C 4.666466 11.244680 8.442193 7.306749 7.209393 27 C 6.045156 12.454275 9.465518 8.648799 8.542516 28 C 6.761525 12.677968 9.337392 9.151787 9.055592 29 C 6.319962 11.719779 8.141149 8.428116 8.353242 30 C 5.016424 10.430449 6.934066 7.046346 6.986094 31 C 8.179699 14.006588 10.582020 10.571986 10.468685 32 H 8.233228 5.183707 5.300355 5.573806 6.135519 33 H 4.937707 5.650658 5.544001 2.707225 3.437624 34 H 4.889128 2.570661 4.529869 2.407826 2.087334 35 H 8.317035 2.593972 4.548554 6.101768 5.919672 36 H 3.767369 6.177629 2.217901 3.380294 3.605291 37 H 2.420759 9.529025 7.683421 5.224413 5.118281 38 H 4.363904 11.258261 8.811045 7.137082 7.033498 39 H 6.726059 13.319855 10.486615 9.426895 9.309185 40 H 7.160585 12.082023 8.287243 9.066937 9.000596 41 H 4.979236 9.735985 6.004653 6.624861 6.589973 42 H 4.804246 6.184345 2.380548 3.300774 4.072563 43 H 3.742657 6.602974 3.929222 2.496238 3.433099 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964302 6.871037 5.987985 0.000000 10 N 15.503532 14.273692 13.458598 7.608577 0.000000 11 C 1.360742 1.325008 2.083848 7.945136 15.440530 12 C 1.322571 2.218389 1.350131 6.762946 14.262557 13 C 3.600931 2.437668 1.443164 4.614079 12.026336 14 C 4.292496 3.359916 2.473518 3.782921 11.383067 15 C 4.279636 3.161911 2.852211 4.756920 12.220530 16 C 4.102416 3.631071 3.390329 5.755414 13.185471 17 C 4.671688 4.151323 4.318908 6.864461 14.115546 18 C 5.366377 4.319563 4.795025 7.139545 14.160347 19 C 5.468416 3.903118 4.403430 6.370211 13.286108 20 C 4.959079 3.295661 3.464305 5.174323 12.319384 21 C 5.728981 4.564373 3.759181 2.381925 9.942777 22 C 6.693704 5.781820 4.807186 1.344347 8.905786 23 C 8.399399 7.887538 6.730225 2.312847 7.760169 24 C 8.811876 7.939701 6.931455 1.342512 6.856720 25 C 10.227449 9.238472 8.287417 2.435815 5.391639 26 C 11.207340 10.386155 9.349875 3.715794 4.833415 27 C 12.527187 11.608419 10.619084 4.857975 3.511821 28 C 12.953704 11.812271 10.944555 5.063445 2.593494 29 C 12.122198 10.821710 10.057536 4.218330 3.513762 30 C 10.755920 9.504238 8.711027 2.834769 4.834042 31 C 14.352412 13.158086 12.321473 6.456741 1.168882 32 H 2.150527 2.099475 3.125959 8.884456 16.347627 33 H 2.154212 3.243322 2.132872 6.568001 13.967428 34 H 3.953981 4.050030 3.541994 5.920824 13.362433 35 H 6.123553 5.172194 5.774187 8.118828 14.960987 36 H 6.243735 4.727470 4.190993 2.554249 9.745632 37 H 9.115263 8.780304 7.566842 3.348357 7.685749 38 H 11.036309 10.428362 9.301739 4.070044 5.634891 39 H 13.314400 12.502060 11.462303 5.820975 3.492711 40 H 12.634183 11.183543 10.528283 4.858849 3.494973 41 H 10.178400 8.779046 8.096173 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687825 11.859447 43 H 4.009579 3.253651 2.080930 4.493862 11.714440 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265178 3.233839 1.550975 0.000000 15 C 3.971908 3.618001 2.530023 1.560412 0.000000 16 C 4.002911 3.692379 3.520587 2.558384 1.396160 17 C 4.348977 4.612612 4.642015 3.829898 2.399312 18 C 4.700088 5.373248 5.025076 4.363541 2.805747 19 C 4.639205 5.291554 4.370084 3.851269 2.418973 20 C 4.273139 4.486778 3.130160 2.580626 1.394435 21 C 5.617477 4.625594 2.490049 1.477070 2.480374 22 C 6.768127 5.484450 3.507599 2.567627 3.708454 23 C 8.742630 7.112224 5.515239 4.729005 5.961036 24 C 8.944847 7.552444 5.585343 4.790191 5.882485 25 C 10.300095 8.971048 6.901204 6.157002 7.165165 26 C 11.393318 9.919149 7.995018 7.283918 8.372472 27 C 12.659575 11.243546 9.235603 8.547244 9.577919 28 C 12.942239 11.705832 9.524312 8.844226 9.743476 29 C 11.996463 10.920453 8.631649 7.947138 8.732529 30 C 10.656354 9.554071 7.293528 6.574063 7.396595 31 C 14.310389 13.108476 10.893411 10.235440 11.097556 32 H 1.081430 3.131088 4.455477 5.214982 4.711915 33 H 3.148624 1.080192 2.848451 3.354001 4.040892 34 H 4.214576 3.477195 3.752404 2.774725 2.171229 35 H 5.412596 6.286579 6.087415 5.451040 3.892282 36 H 5.901952 5.250358 2.936657 2.194569 2.702203 37 H 9.566642 7.823360 6.415623 5.675976 6.927693 38 H 11.350019 9.733111 8.013093 7.316823 8.494199 39 H 13.517258 12.015766 10.101566 9.429881 10.507096 40 H 12.401031 11.477115 9.107739 8.450218 9.110036 41 H 9.968633 9.032387 6.689928 5.972366 6.661144 42 H 3.761707 3.344231 1.088305 2.184314 2.840414 43 H 4.131966 2.785623 1.092739 2.157086 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094947 4.360542 3.052889 22 C 4.639561 5.856454 6.295899 5.646377 4.386220 23 C 6.642557 7.909166 8.526682 8.008350 6.782555 24 C 6.752971 7.920953 8.319709 7.637004 6.439660 25 C 8.075370 9.173401 9.463941 8.711348 7.570264 26 C 9.202269 10.344284 10.727633 10.034666 8.878585 27 C 10.442627 11.534222 11.834945 11.092056 9.978612 28 C 10.692504 11.688211 11.826829 10.992852 9.953051 29 C 9.744917 10.670679 10.697425 9.802553 8.809029 30 C 8.407275 9.377736 9.465509 8.596538 7.548430 31 C 12.056651 13.013622 13.096545 12.237731 11.240505 32 H 4.641044 4.687578 4.859480 4.892446 4.801101 33 H 4.056572 5.136610 6.054543 6.015298 5.108426 34 H 1.083204 2.136745 3.404288 3.868271 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991821 4.933068 4.949423 3.989620 2.741289 37 H 7.513026 8.792454 9.487109 9.030886 7.814446 38 H 9.228452 10.433305 10.947834 10.342825 9.152113 39 H 11.324746 12.444134 12.804521 12.099012 10.971893 40 H 10.164276 10.995473 10.888599 9.933174 9.026118 41 H 7.732601 8.627842 8.604496 7.674001 6.671380 42 H 4.038995 4.978477 5.062105 4.155058 2.933913 43 H 4.375095 5.592712 6.074789 5.440206 4.165005 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431131 0.000000 24 C 3.529970 2.225857 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386669 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119592 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533628 7.740333 9.778901 9.931577 11.266305 33 H 4.651156 5.261433 6.571032 7.189280 8.628373 34 H 3.915700 4.709736 6.421332 6.752927 8.134820 35 H 6.147785 7.326570 9.532284 9.297908 10.398374 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841464 3.494926 1.081610 2.236919 2.928056 38 H 6.193827 4.832913 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647045 3.406645 40 H 6.973361 6.200637 5.911686 4.624599 3.407432 41 H 4.495460 3.787057 4.072224 2.670344 2.149415 42 H 2.683397 3.808659 5.952654 5.779441 6.967438 43 H 2.784002 3.413202 5.047718 5.265528 6.579049 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393521 13.642545 13.874006 12.882163 11.556425 33 H 9.461107 10.813773 11.393142 10.718684 9.353636 34 H 9.148377 10.440643 10.827428 9.991983 8.636359 35 H 11.667335 12.741239 12.684598 11.531453 10.340530 36 H 6.254553 7.330965 7.328893 6.238520 4.937466 37 H 2.860453 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145767 1.084399 42 H 8.143756 9.297726 9.438463 8.448351 7.164833 43 H 7.551484 8.809416 9.207812 8.434153 7.113206 31 32 33 34 35 31 C 0.000000 32 H 15.227862 0.000000 33 H 12.806256 4.164263 0.000000 34 H 12.216869 4.936852 3.590276 0.000000 35 H 13.921309 5.387865 6.996637 4.274032 0.000000 36 H 8.643765 6.717503 5.447354 4.528343 5.949416 37 H 6.571829 10.620552 7.174513 7.186272 10.484788 38 H 4.577278 12.382458 9.169820 9.049471 11.912262 39 H 2.671372 14.520687 11.519315 11.255598 13.716827 40 H 2.673219 13.234629 11.362152 10.510174 11.667937 41 H 4.593361 10.820462 8.943918 8.074969 9.457751 42 H 10.758403 4.606084 3.834445 4.500253 6.086700 43 H 10.579553 5.162437 2.767636 4.407194 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178446 0.000000 39 H 8.330323 4.630000 2.454380 0.000000 40 H 6.568640 6.318424 4.961658 4.306689 0.000000 41 H 4.132961 4.798903 4.301615 4.960484 2.479859 42 H 2.717706 6.913246 8.291861 10.215120 8.813193 43 H 3.392464 5.855899 7.477871 9.611119 8.996569 41 42 43 41 H 0.000000 42 H 6.461432 0.000000 43 H 6.642929 1.781751 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): 0.3449985 0.0570266 0.0542945 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60613 -24.52929 -24.52590 -19.02702 -14.28606 Alpha occ. eigenvalues -- -14.22088 -14.21945 -14.20166 -14.19000 -10.17477 Alpha occ. eigenvalues -- -10.15765 -10.15091 -10.14345 -10.13907 -10.13213 Alpha occ. eigenvalues -- -10.13163 -10.12800 -10.12072 -10.11781 -10.11733 Alpha occ. eigenvalues -- -10.11253 -10.10766 -10.09872 -10.09791 -10.09729 Alpha occ. eigenvalues -- -10.09369 -10.08906 -10.07864 -10.07406 -10.05401 Alpha occ. eigenvalues -- -7.95919 -5.87052 -5.86637 -5.86304 -1.20170 Alpha occ. eigenvalues -- -1.19323 -1.05136 -1.04085 -0.95894 -0.88082 Alpha occ. eigenvalues -- -0.87749 -0.85081 -0.83697 -0.81720 -0.79981 Alpha occ. eigenvalues -- -0.79782 -0.77347 -0.74123 -0.74006 -0.71584 Alpha occ. eigenvalues -- -0.70848 -0.68450 -0.63867 -0.62568 -0.60002 Alpha occ. eigenvalues -- -0.59717 -0.58277 -0.57666 -0.56709 -0.55812 Alpha occ. eigenvalues -- -0.54442 -0.53213 -0.51442 -0.50949 -0.49858 Alpha occ. eigenvalues -- -0.49121 -0.47835 -0.46683 -0.46126 -0.45806 Alpha occ. eigenvalues -- -0.44458 -0.43472 -0.42565 -0.42447 -0.41927 Alpha occ. eigenvalues -- -0.41691 -0.40802 -0.40629 -0.40148 -0.39616 Alpha occ. eigenvalues -- -0.39079 -0.38981 -0.38513 -0.38149 -0.37927 Alpha occ. eigenvalues -- -0.37220 -0.35525 -0.35102 -0.33965 -0.33842 Alpha occ. eigenvalues -- -0.33602 -0.33525 -0.32495 -0.31812 -0.31250 Alpha occ. eigenvalues -- -0.30605 -0.29913 -0.29401 -0.28383 -0.27535 Alpha occ. eigenvalues -- -0.27271 -0.25857 -0.25404 -0.24991 -0.23998 Alpha occ. eigenvalues -- -0.23754 -0.21382 -0.17846 Alpha virt. eigenvalues -- -0.16802 -0.09740 -0.05174 -0.04165 -0.03077 Alpha virt. eigenvalues -- -0.02460 -0.01472 -0.01301 -0.00243 0.00548 Alpha virt. eigenvalues -- 0.01746 0.04896 0.06898 0.07214 0.08337 Alpha virt. eigenvalues -- 0.08917 0.10298 0.10682 0.10895 0.11848 Alpha virt. eigenvalues -- 0.12995 0.13260 0.13429 0.13680 0.14207 Alpha virt. eigenvalues -- 0.14910 0.15551 0.15763 0.16578 0.16803 Alpha virt. eigenvalues -- 0.17868 0.18345 0.19158 0.19634 0.20429 Alpha virt. eigenvalues -- 0.21237 0.21711 0.23070 0.23780 0.23990 Alpha virt. eigenvalues -- 0.25216 0.27310 0.27657 0.28147 0.28369 Alpha virt. eigenvalues -- 0.30678 0.31263 0.32371 0.33657 0.34401 Alpha virt. eigenvalues -- 0.35304 0.36525 0.36814 0.37846 0.38644 Alpha virt. eigenvalues -- 0.39039 0.39940 0.42774 0.44179 0.45006 Alpha virt. eigenvalues -- 0.46059 0.47190 0.47681 0.48569 0.48896 Alpha virt. eigenvalues -- 0.49301 0.50382 0.51052 0.51870 0.52063 Alpha virt. eigenvalues -- 0.52735 0.53213 0.53279 0.53628 0.54245 Alpha virt. eigenvalues -- 0.54664 0.55105 0.55541 0.56540 0.56668 Alpha virt. eigenvalues -- 0.57298 0.57722 0.57861 0.58372 0.58965 Alpha virt. eigenvalues -- 0.59352 0.59587 0.60098 0.60598 0.61115 Alpha virt. eigenvalues -- 0.62169 0.62610 0.63234 0.63926 0.64288 Alpha virt. eigenvalues -- 0.64623 0.64729 0.65363 0.65549 0.65861 Alpha virt. eigenvalues -- 0.69009 0.69055 0.69322 0.69654 0.70868 Alpha virt. eigenvalues -- 0.71008 0.71328 0.72331 0.73348 0.74184 Alpha virt. eigenvalues -- 0.74542 0.75079 0.75527 0.75969 0.76477 Alpha virt. eigenvalues -- 0.76931 0.77438 0.77807 0.77975 0.79201 Alpha virt. eigenvalues -- 0.80029 0.80638 0.81111 0.81479 0.82231 Alpha virt. eigenvalues -- 0.82689 0.82814 0.83744 0.84179 0.84555 Alpha virt. eigenvalues -- 0.85044 0.85749 0.86320 0.86595 0.86896 Alpha virt. eigenvalues -- 0.87752 0.88677 0.89158 0.89744 0.90937 Alpha virt. eigenvalues -- 0.91263 0.91744 0.92685 0.93980 0.95374 Alpha virt. eigenvalues -- 0.96787 0.97093 0.98400 0.99046 1.00643 Alpha virt. eigenvalues -- 1.01088 1.02002 1.03417 1.04580 1.05838 Alpha virt. eigenvalues -- 1.06902 1.08431 1.09813 1.10250 1.12226 Alpha virt. eigenvalues -- 1.12917 1.14339 1.15237 1.16045 1.16913 Alpha virt. eigenvalues -- 1.18385 1.19455 1.19582 1.20621 1.21284 Alpha virt. eigenvalues -- 1.21713 1.22822 1.23325 1.24199 1.25845 Alpha virt. eigenvalues -- 1.26932 1.27283 1.27757 1.28312 1.29639 Alpha virt. eigenvalues -- 1.30091 1.31767 1.32597 1.32875 1.33007 Alpha virt. eigenvalues -- 1.33290 1.33665 1.35488 1.35664 1.36125 Alpha virt. eigenvalues -- 1.36654 1.37707 1.38851 1.39563 1.40008 Alpha virt. eigenvalues -- 1.40878 1.43254 1.43901 1.44665 1.45265 Alpha virt. eigenvalues -- 1.46698 1.46963 1.47547 1.48843 1.49576 Alpha virt. eigenvalues -- 1.50386 1.51436 1.53159 1.53588 1.55656 Alpha virt. eigenvalues -- 1.56579 1.58097 1.60860 1.61515 1.63555 Alpha virt. eigenvalues -- 1.65646 1.67005 1.67865 1.68150 1.71195 Alpha virt. eigenvalues -- 1.71602 1.72471 1.74004 1.74657 1.74883 Alpha virt. eigenvalues -- 1.75612 1.76828 1.77562 1.78244 1.79062 Alpha virt. eigenvalues -- 1.79505 1.80881 1.81523 1.82356 1.83042 Alpha virt. eigenvalues -- 1.83500 1.85481 1.85618 1.85823 1.86742 Alpha virt. eigenvalues -- 1.87598 1.87964 1.89271 1.90298 1.90709 Alpha virt. eigenvalues -- 1.91222 1.91363 1.91800 1.93124 1.93840 Alpha virt. eigenvalues -- 1.94927 1.95806 1.96119 1.96527 1.97001 Alpha virt. eigenvalues -- 1.99212 1.99406 2.00681 2.01204 2.01760 Alpha virt. eigenvalues -- 2.03076 2.04353 2.05206 2.05236 2.06493 Alpha virt. eigenvalues -- 2.07096 2.07404 2.09059 2.10044 2.10677 Alpha virt. eigenvalues -- 2.11597 2.13156 2.13550 2.15231 2.16277 Alpha virt. eigenvalues -- 2.17663 2.19714 2.21873 2.23139 2.23690 Alpha virt. eigenvalues -- 2.24163 2.25690 2.25860 2.27583 2.28243 Alpha virt. eigenvalues -- 2.28825 2.30044 2.30483 2.31231 2.31763 Alpha virt. eigenvalues -- 2.32402 2.33234 2.35141 2.36500 2.37623 Alpha virt. eigenvalues -- 2.38031 2.39208 2.40129 2.40434 2.40919 Alpha virt. eigenvalues -- 2.41788 2.44375 2.45157 2.45691 2.46836 Alpha virt. eigenvalues -- 2.47820 2.48218 2.48975 2.49496 2.51249 Alpha virt. eigenvalues -- 2.51844 2.52892 2.53613 2.54205 2.55210 Alpha virt. eigenvalues -- 2.56431 2.57643 2.57879 2.61184 2.61453 Alpha virt. eigenvalues -- 2.61675 2.62814 2.63224 2.64077 2.64677 Alpha virt. eigenvalues -- 2.65350 2.65943 2.66144 2.67900 2.68350 Alpha virt. eigenvalues -- 2.69335 2.69659 2.71402 2.72819 2.73467 Alpha virt. eigenvalues -- 2.74260 2.77104 2.78577 2.80276 2.81126 Alpha virt. eigenvalues -- 2.83084 2.83316 2.85044 2.85639 2.86628 Alpha virt. eigenvalues -- 2.88120 2.91016 2.92500 2.93871 2.96784 Alpha virt. eigenvalues -- 2.97935 2.99828 3.01496 3.02696 3.07377 Alpha virt. eigenvalues -- 3.10188 3.10708 3.11592 3.12406 3.16976 Alpha virt. eigenvalues -- 3.18974 3.21231 3.22106 3.24443 3.26580 Alpha virt. eigenvalues -- 3.30390 3.30775 3.35445 3.37938 3.40374 Alpha virt. eigenvalues -- 3.45047 3.45262 3.46009 3.47751 3.48714 Alpha virt. eigenvalues -- 3.49166 3.54129 3.55231 3.57062 3.70929 Alpha virt. eigenvalues -- 3.85702 3.89200 4.01472 4.11801 4.12841 Alpha virt. eigenvalues -- 4.13753 4.17056 4.18698 4.20366 4.22431 Alpha virt. eigenvalues -- 4.23144 4.25859 4.26684 4.30228 4.32658 Alpha virt. eigenvalues -- 4.36621 4.39783 4.42112 4.46236 4.49847 Alpha virt. eigenvalues -- 4.50708 4.51200 4.55575 4.61174 4.71125 Alpha virt. eigenvalues -- 4.73622 4.78732 4.87429 4.99485 5.25419 Alpha virt. eigenvalues -- 5.53171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.267492 -0.000000 -0.000004 0.018387 -0.003644 0.000000 2 F -0.000000 9.160944 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.192286 0.000010 0.000002 -0.000000 4 O 0.018387 0.000000 0.000010 8.254534 0.287235 -0.000068 5 H -0.003644 0.000001 0.000002 0.287235 0.368375 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000068 0.000004 6.797658 7 N 0.000000 0.000000 -0.000061 0.000113 -0.000001 -0.069500 8 N -0.000033 -0.000000 -0.000417 -0.000819 -0.000180 -0.082156 9 N -0.069323 -0.000000 -0.000005 0.000212 -0.000000 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000011 0.000001 0.000002 0.443319 12 C 0.000008 -0.000000 -0.000011 0.003190 -0.000262 0.499584 13 C -0.000363 0.000000 -0.001477 -0.068487 0.007849 0.005589 14 C -0.001061 -0.000022 -0.002667 0.184789 -0.017533 -0.000029 15 C 0.000633 0.003917 -0.054987 -0.036648 -0.005103 -0.000084 16 C 0.000007 -0.036517 0.002212 -0.001891 0.001854 -0.000373 17 C -0.000004 0.244871 0.000109 0.000905 0.000043 -0.000042 18 C 0.000000 -0.039238 0.002017 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003966 -0.036571 -0.000096 0.000017 0.000004 20 C -0.000043 0.000033 0.221464 0.002178 0.000244 0.000021 21 C -0.070231 0.000000 -0.001303 -0.050975 -0.004369 -0.000001 22 C 0.245821 0.000000 0.000809 -0.006663 0.001214 0.000000 23 C 0.303480 0.000000 0.000000 0.000572 -0.000113 0.000000 24 C -0.074066 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001578 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000130 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000101 -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 -0.039297 33 H 0.000031 0.000000 0.000000 0.003154 -0.000116 -0.027300 34 H -0.000003 -0.001158 -0.000018 0.008621 -0.001435 0.000044 35 H -0.000000 -0.000051 -0.000013 -0.000000 0.000000 0.000000 36 H 0.003962 -0.000000 0.015074 0.002597 0.000017 -0.000000 37 H -0.028127 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000020 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 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-0.007973 -0.000144 -0.000129 -0.008771 0.000000 25 C -0.003271 -0.034658 0.001435 0.001543 -0.036107 0.000000 26 C 0.001462 0.372070 -0.023910 0.000414 0.003502 0.000000 27 C 0.000081 -0.025402 0.376382 0.003213 0.000464 -0.000000 28 C -0.000000 0.002351 -0.035567 -0.036218 0.002461 0.000000 29 C 0.000000 0.000536 0.003108 0.376742 -0.029838 -0.000000 30 C -0.000161 0.003572 0.000491 -0.024013 0.376422 0.000000 31 C 0.000000 -0.000168 -0.003416 -0.003579 -0.000148 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000096 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000058 -0.000058 37 H 0.432071 0.000602 0.000001 0.000000 -0.000005 0.000000 38 H 0.000602 0.521133 -0.003600 0.000016 -0.000137 0.000000 39 H 0.000001 -0.003600 0.491788 -0.000130 0.000016 0.000000 40 H 0.000000 0.000016 -0.000130 0.493507 -0.003440 0.000000 41 H -0.000005 -0.000137 0.000016 -0.003440 0.502028 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.491016 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018210 43 1 S 0.000664 2 F -0.000000 3 F 0.000139 4 O -0.001492 5 H -0.000190 6 N 0.000078 7 N 0.002456 8 N -0.035553 9 N -0.000021 10 N 0.000000 11 C -0.000242 12 C -0.001479 13 C 0.390666 14 C -0.038890 15 C 0.005302 16 C 0.000020 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000031 21 C -0.002832 22 C 0.001088 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000522 34 H -0.000009 35 H -0.000000 36 H 0.000126 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018210 43 H 0.503906 Mulliken charges: 1 1 S 0.404520 2 F -0.336744 3 F -0.346422 4 O -0.602093 5 H 0.366296 6 N -0.527272 7 N -0.303104 8 N -0.272797 9 N -0.512414 10 N -0.528508 11 C 0.188882 12 C 0.264443 13 C -0.083851 14 C 0.234455 15 C -0.012702 16 C -0.248908 17 C 0.412204 18 C -0.249911 19 C -0.200179 20 C 0.351671 21 C -0.118230 22 C 0.076879 23 C -0.375262 24 C 0.319166 25 C 0.065967 26 C -0.158966 27 C -0.137058 28 C 0.062904 29 C -0.131276 30 C -0.145891 31 C 0.279918 32 H 0.174196 33 H 0.202630 34 H 0.161856 35 H 0.160338 36 H 0.208864 37 H 0.236596 38 H 0.168084 39 H 0.192838 40 H 0.191380 41 H 0.180146 42 H 0.193434 43 H 0.193922 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.404520 2 F -0.336744 3 F -0.346422 4 O -0.235797 6 N -0.527272 7 N -0.303104 8 N -0.272797 9 N -0.512414 10 N -0.528508 11 C 0.363078 12 C 0.467073 13 C 0.303505 14 C 0.234455 15 C -0.012702 16 C -0.087052 17 C 0.412204 18 C -0.089573 19 C -0.200179 20 C 0.351671 21 C 0.090634 22 C 0.076879 23 C -0.138666 24 C 0.319166 25 C 0.065967 26 C 0.009119 27 C 0.055780 28 C 0.062904 29 C 0.060104 30 C 0.034255 31 C 0.279918 Electronic spatial extent (au): = 102079.2556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0019 Y= -9.3802 Z= 6.3113 Tot= 11.3058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5416 YY= -315.9495 ZZ= -187.4941 XY= -13.1653 XZ= 36.4253 YZ= -36.9084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.1201 YY= -87.2878 ZZ= 41.1677 XY= -13.1653 XZ= 36.4253 YZ= -36.9084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.5872 YYY= -5651.5335 ZZZ= -5322.3466 XYY= -582.0639 XXY= -1404.9510 XXZ= -1147.8073 XZZ= 46.1675 YZZ= -2358.0331 YYZ= -2043.0984 XYZ= 165.8668 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7396.1894 YYYY= -80871.3919 ZZZZ= -114821.6689 XXXY= -8433.0201 XXXZ= -5567.6236 YYYX= -10819.4490 YYYZ= -37882.7008 ZZZX= -1404.4161 ZZZY= -53093.0283 XXYY= -12438.5574 XXZZ= -12370.1110 YYZZ= -36175.6963 XXYZ= -8991.5250 YYXZ= -1344.4059 ZZXY= -356.5416 N-N= 2.809444028281D+03 E-N=-9.726419081416D+03 KE= 1.743363736844D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\25-Feb-2023\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=water)\\gaussian input\\0,1\S,2.174857177,5 .357613459,7.7749625955\F,0.0396075995,7.3681351523,1.0695912256\F,2.8 283123833,10.1674358259,4.8250824288\O,2.5686365926,5.9355903404,5.052 0158064\H,1.6191760754,5.751971166,5.0474096796\N,4.947064771,6.167916 4005,1.6531218581\N,4.7995862813,8.2146587653,2.6365833803\N,4.6411895 424,7.2224162948,3.5558135208\N,1.7724079684,7.7386978654,8.7864457745 \N,0.0845400429,9.0965376639,16.0801286279\C,4.9829490713,7.521860986, 1.5221085208\C,4.7204272226,6.0196157144,2.9476632918\C,4.2788640184,7 .5319544228,4.9180280414\C,2.7590858501,7.3350597134,5.1568406867\C,1. 9722358244,8.0999500598,4.047473914\C,1.2908136993,7.3828035836,3.0622 694636\C,0.6974623769,8.0743800307,2.0149884233\C,0.7251643445,9.46818 0655,1.9391631926\C,1.4272103618,10.1612876802,2.9049928683\C,2.045514 5778,9.486980916,3.92408626\C,2.3695414245,7.8546400444,6.4835003337\C ,2.0856762711,7.1355731429,7.626543726\C,1.8058463961,5.5132838416,9.4 154739259\C,1.6259057721,6.8547702776,9.7862200618\C,1.2956248527,7.31 55112992,11.1373573102\C,1.2033646448,6.4205921236,12.2136771638\C,0.8 917941836,6.8726969552,13.4847948673\C,0.6660401472,8.240708648,13.701 9732532\C,0.7570139514,9.1449817499,12.6316574367\C,1.0692043248,8.681 6098315,11.3656579499\C,0.3465365814,8.7107456954,15.0083037034\H,5.15 88137133,8.0180059269,0.5774381283\H,4.61064553,5.0908362851,3.4881556 167\H,1.2565966416,6.3001473307,3.0662477551\H,0.1643968738,9.95803006 41,1.1441792651\H,2.3167527688,8.9326128659,6.5949984949\H,1.72546881, 4.6346527974,10.041115989\H,1.3803771186,5.3603548066,12.0659360674\H, 0.8233157784,6.1759465427,14.3128169434\H,0.5822795514,10.2017575698,1 2.8020835915\H,1.1420809016,9.3724959716,10.5330201022\H,4.5643093017, 8.5640449209,5.1122389425\H,4.8183086804,6.8689516137,5.5988408119\\Ve rsion=ES64L-G16RevA.03\HF=-1754.6178874\RMSD=1.849e-09\RMSF=1.444e-06\ Dipole=0.0007396,-3.6904435,2.4830736\Quadrupole=34.289192,-64.8963347 ,30.6071427,-9.7880696,27.0812824,-27.4404558\PG=C01 [X(C21H13F2N5O1S1 )]\\@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 9 hours 13 minutes 37.5 seconds. Elapsed time: 0 days 2 hours 18 minutes 36.3 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 25 09:25:30 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-38711.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.174857177,5.357613459,7.7749625955 F,0,0.0396075995,7.3681351523,1.0695912256 F,0,2.8283123833,10.1674358259,4.8250824288 O,0,2.5686365926,5.9355903404,5.0520158064 H,0,1.6191760754,5.751971166,5.0474096796 N,0,4.947064771,6.1679164005,1.6531218581 N,0,4.7995862813,8.2146587653,2.6365833803 N,0,4.6411895424,7.2224162948,3.5558135208 N,0,1.7724079684,7.7386978654,8.7864457745 N,0,0.0845400429,9.0965376639,16.0801286279 C,0,4.9829490713,7.521860986,1.5221085208 C,0,4.7204272226,6.0196157144,2.9476632918 C,0,4.2788640184,7.5319544228,4.9180280414 C,0,2.7590858501,7.3350597134,5.1568406867 C,0,1.9722358244,8.0999500598,4.047473914 C,0,1.2908136993,7.3828035836,3.0622694636 C,0,0.6974623769,8.0743800307,2.0149884233 C,0,0.7251643445,9.468180655,1.9391631926 C,0,1.4272103618,10.1612876802,2.9049928683 C,0,2.0455145778,9.486980916,3.92408626 C,0,2.3695414245,7.8546400444,6.4835003337 C,0,2.0856762711,7.1355731429,7.626543726 C,0,1.8058463961,5.5132838416,9.4154739259 C,0,1.6259057721,6.8547702776,9.7862200618 C,0,1.2956248527,7.3155112992,11.1373573102 C,0,1.2033646448,6.4205921236,12.2136771638 C,0,0.8917941836,6.8726969552,13.4847948673 C,0,0.6660401472,8.240708648,13.7019732532 C,0,0.7570139514,9.1449817499,12.6316574367 C,0,1.0692043248,8.6816098315,11.3656579499 C,0,0.3465365814,8.7107456954,15.0083037034 H,0,5.1588137133,8.0180059269,0.5774381283 H,0,4.61064553,5.0908362851,3.4881556167 H,0,1.2565966416,6.3001473307,3.0662477551 H,0,0.1643968738,9.9580300641,1.1441792651 H,0,2.3167527688,8.9326128659,6.5949984949 H,0,1.72546881,4.6346527974,10.041115989 H,0,1.3803771186,5.3603548066,12.0659360674 H,0,0.8233157784,6.1759465427,14.3128169434 H,0,0.5822795514,10.2017575698,12.8020835915 H,0,1.1420809016,9.3724959716,10.5330201022 H,0,4.5643093017,8.5640449209,5.1122389425 H,0,4.8183086804,6.8689516137,5.5988408119 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7864 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6887 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.351 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3739 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9671 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4163 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3607 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3226 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3618 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.325 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3501 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4432 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3443 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3425 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1689 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.551 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0927 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5604 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4771 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3962 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3944 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3882 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0832 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3961 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3806 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0892 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3695 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3799 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.085 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4034 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0816 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4652 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4028 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4034 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3846 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.085 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4034 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0843 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4041 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4246 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3838 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0846 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.7425 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.663 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.1417 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 101.7052 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7689 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.6675 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.123 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 111.8742 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.8247 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.017 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.1555 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.5518 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1275 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.3203 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.3537 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.8183 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.5123 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4826 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.106 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.5563 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.2301 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.3427 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.2476 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 108.8092 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.6136 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 109.459 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.7361 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.6004 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.3032 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.017 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.7506 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 119.1563 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.3986 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.5723 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9943 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.2477 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.5806 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.1345 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.1963 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.6816 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.0913 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.1324 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.9475 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.04 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.9978 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7353 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.2532 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.9274 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8875 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2177 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8922 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.7495 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.283 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 124.9664 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.4488 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.502 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.049 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7211 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.5425 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7357 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7711 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3595 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8692 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9591 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9731 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0677 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7581 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.82 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4219 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7416 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.9744 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.284 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0057 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 180.01 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.8397 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 175.8652 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.3089 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7728 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -170.8879 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -53.7453 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 69.3659 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1806 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.5812 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6665 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.556 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.7581 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.8085 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.358 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.0547 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.9477 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.2622 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.2381 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -6.9718 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 98.9534 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -22.3995 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -141.5378 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -72.6066 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 166.0405 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 46.9022 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 1.1484 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -175.6813 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.9295 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.4119 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 68.0432 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.84 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -171.1128 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -172.1704 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.9464 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -51.3264 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -52.2978 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.181 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 68.5462 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.786 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -177.7766 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 109.5379 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.4527 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -129.4781 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.5313 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 11.9353 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -169.5402 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -104.017 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 74.5076 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 136.0995 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -45.376 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -174.2281 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 2.5716 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0077 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.792 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) -0.6247 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 175.8373 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.7123 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.7496 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.9048 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.0622 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.2114 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.946 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.7576 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.3916 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.4245 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -174.4263 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.678 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 176.0682 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.9914 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.3874 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 1.9407 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 178.3596 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.6093 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) -0.1904 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2767 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.917 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1363 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.504 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.7337 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.0934 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.6446 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.5283 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9216 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.2494 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0937 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5785 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) -179.931 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0914 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.0997 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9227 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0362 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9174 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6418 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2394 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0168 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9358 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.865 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.054 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0109 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9891 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9299 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0701 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.048 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9747 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.952 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0253 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174857 5.357613 7.774963 2 9 0 0.039608 7.368135 1.069591 3 9 0 2.828312 10.167436 4.825082 4 8 0 2.568637 5.935590 5.052016 5 1 0 1.619176 5.751971 5.047410 6 7 0 4.947065 6.167916 1.653122 7 7 0 4.799586 8.214659 2.636583 8 7 0 4.641190 7.222416 3.555814 9 7 0 1.772408 7.738698 8.786446 10 7 0 0.084540 9.096538 16.080129 11 6 0 4.982949 7.521861 1.522109 12 6 0 4.720427 6.019616 2.947663 13 6 0 4.278864 7.531954 4.918028 14 6 0 2.759086 7.335060 5.156841 15 6 0 1.972236 8.099950 4.047474 16 6 0 1.290814 7.382804 3.062269 17 6 0 0.697462 8.074380 2.014988 18 6 0 0.725164 9.468181 1.939163 19 6 0 1.427210 10.161288 2.904993 20 6 0 2.045515 9.486981 3.924086 21 6 0 2.369541 7.854640 6.483500 22 6 0 2.085676 7.135573 7.626544 23 6 0 1.805846 5.513284 9.415474 24 6 0 1.625906 6.854770 9.786220 25 6 0 1.295625 7.315511 11.137357 26 6 0 1.203365 6.420592 12.213677 27 6 0 0.891794 6.872697 13.484795 28 6 0 0.666040 8.240709 13.701973 29 6 0 0.757014 9.144982 12.631657 30 6 0 1.069204 8.681610 11.365658 31 6 0 0.346537 8.710746 15.008304 32 1 0 5.158814 8.018006 0.577438 33 1 0 4.610646 5.090836 3.488156 34 1 0 1.256597 6.300147 3.066248 35 1 0 0.164397 9.958030 1.144179 36 1 0 2.316753 8.932613 6.594998 37 1 0 1.725469 4.634653 10.041116 38 1 0 1.380377 5.360355 12.065936 39 1 0 0.823316 6.175947 14.312817 40 1 0 0.582280 10.201758 12.802084 41 1 0 1.142081 9.372496 10.533020 42 1 0 4.564309 8.564045 5.112239 43 1 0 4.818309 6.868952 5.598841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318708 0.000000 3 F 5.680069 5.451300 0.000000 4 O 2.811327 4.930302 4.245874 0.000000 5 H 2.811378 4.574938 4.583423 0.967064 0.000000 6 N 6.768948 5.085683 5.526898 4.154922 4.771692 7 N 6.438544 5.082270 3.533948 4.000700 4.689555 8 N 5.230822 5.232312 3.683844 2.861821 3.676905 9 N 2.618134 7.917686 4.765092 4.222694 4.236857 10 N 9.344772 15.109786 11.634052 11.738041 11.630224 11 C 7.188013 4.966390 4.748806 4.561294 5.184132 12 C 5.497362 5.220702 4.930437 3.010907 3.754774 13 C 4.161331 5.727879 3.009734 2.343333 3.202970 14 C 3.332593 4.909406 2.852580 1.416253 1.953852 15 C 4.632023 3.624692 2.368974 2.459523 2.576340 16 C 5.205036 2.352977 3.636700 2.772426 2.590023 17 C 6.537646 1.351048 4.100979 4.159237 3.929213 18 C 7.283881 2.374097 3.638780 5.056425 4.926527 19 C 6.881197 3.618818 2.376945 4.875354 4.906004 20 C 5.647801 4.081827 1.373894 3.762746 3.923508 21 C 2.817964 5.914025 2.882680 2.402403 2.654547 22 C 1.786371 6.872707 4.194268 2.881216 2.963766 23 C 1.688692 8.730053 6.616514 4.449714 4.378562 24 C 2.566707 8.874655 6.085427 4.913891 4.865443 25 C 3.988999 10.145948 7.094182 6.368369 6.295777 26 C 4.666466 11.244680 8.442193 7.306749 7.209393 27 C 6.045156 12.454275 9.465518 8.648799 8.542516 28 C 6.761525 12.677968 9.337392 9.151787 9.055592 29 C 6.319962 11.719779 8.141149 8.428116 8.353242 30 C 5.016424 10.430449 6.934066 7.046346 6.986094 31 C 8.179699 14.006588 10.582020 10.571986 10.468685 32 H 8.233228 5.183707 5.300355 5.573806 6.135519 33 H 4.937707 5.650658 5.544001 2.707225 3.437624 34 H 4.889128 2.570661 4.529869 2.407826 2.087334 35 H 8.317035 2.593972 4.548554 6.101768 5.919672 36 H 3.767369 6.177629 2.217901 3.380294 3.605291 37 H 2.420759 9.529025 7.683421 5.224413 5.118281 38 H 4.363904 11.258261 8.811045 7.137082 7.033498 39 H 6.726059 13.319855 10.486615 9.426895 9.309185 40 H 7.160585 12.082023 8.287243 9.066937 9.000596 41 H 4.979236 9.735985 6.004653 6.624861 6.589973 42 H 4.804246 6.184345 2.380548 3.300774 4.072563 43 H 3.742657 6.602974 3.929222 2.496238 3.433099 6 7 8 9 10 6 N 0.000000 7 N 2.275544 0.000000 8 N 2.196762 1.361844 0.000000 9 N 7.964302 6.871037 5.987985 0.000000 10 N 15.503532 14.273692 13.458598 7.608577 0.000000 11 C 1.360742 1.325008 2.083848 7.945136 15.440530 12 C 1.322571 2.218389 1.350131 6.762946 14.262557 13 C 3.600931 2.437668 1.443164 4.614079 12.026336 14 C 4.292496 3.359916 2.473518 3.782921 11.383067 15 C 4.279636 3.161911 2.852211 4.756920 12.220530 16 C 4.102416 3.631071 3.390329 5.755414 13.185471 17 C 4.671688 4.151323 4.318908 6.864461 14.115546 18 C 5.366377 4.319563 4.795025 7.139545 14.160347 19 C 5.468416 3.903118 4.403430 6.370211 13.286108 20 C 4.959079 3.295661 3.464305 5.174323 12.319384 21 C 5.728981 4.564373 3.759181 2.381925 9.942777 22 C 6.693704 5.781820 4.807186 1.344347 8.905786 23 C 8.399399 7.887538 6.730225 2.312847 7.760169 24 C 8.811876 7.939701 6.931455 1.342512 6.856720 25 C 10.227449 9.238472 8.287417 2.435815 5.391639 26 C 11.207340 10.386155 9.349875 3.715794 4.833415 27 C 12.527187 11.608419 10.619084 4.857975 3.511821 28 C 12.953704 11.812271 10.944555 5.063445 2.593494 29 C 12.122198 10.821710 10.057536 4.218330 3.513762 30 C 10.755920 9.504238 8.711027 2.834769 4.834042 31 C 14.352412 13.158086 12.321473 6.456741 1.168882 32 H 2.150527 2.099475 3.125959 8.884456 16.347627 33 H 2.154212 3.243322 2.132872 6.568001 13.967428 34 H 3.953981 4.050030 3.541994 5.920824 13.362433 35 H 6.123553 5.172194 5.774187 8.118828 14.960987 36 H 6.243735 4.727470 4.190993 2.554249 9.745632 37 H 9.115263 8.780304 7.566842 3.348357 7.685749 38 H 11.036309 10.428362 9.301739 4.070044 5.634891 39 H 13.314400 12.502060 11.462303 5.820975 3.492711 40 H 12.634183 11.183543 10.528283 4.858849 3.494973 41 H 10.178400 8.779046 8.096173 2.473283 5.653756 42 H 4.225331 2.511234 2.056292 4.687825 11.859447 43 H 4.009579 3.253651 2.080930 4.493862 11.714440 11 12 13 14 15 11 C 0.000000 12 C 2.087550 0.000000 13 C 3.468156 2.522793 0.000000 14 C 4.265178 3.233839 1.550975 0.000000 15 C 3.971908 3.618001 2.530023 1.560412 0.000000 16 C 4.002911 3.692379 3.520587 2.558384 1.396160 17 C 4.348977 4.612612 4.642015 3.829898 2.399312 18 C 4.700088 5.373248 5.025076 4.363541 2.805747 19 C 4.639205 5.291554 4.370084 3.851269 2.418973 20 C 4.273139 4.486778 3.130160 2.580626 1.394435 21 C 5.617477 4.625594 2.490049 1.477070 2.480374 22 C 6.768127 5.484450 3.507599 2.567627 3.708454 23 C 8.742630 7.112224 5.515239 4.729005 5.961036 24 C 8.944847 7.552444 5.585343 4.790191 5.882485 25 C 10.300095 8.971048 6.901204 6.157002 7.165165 26 C 11.393318 9.919149 7.995018 7.283918 8.372472 27 C 12.659575 11.243546 9.235603 8.547244 9.577919 28 C 12.942239 11.705832 9.524312 8.844226 9.743476 29 C 11.996463 10.920453 8.631649 7.947138 8.732529 30 C 10.656354 9.554071 7.293528 6.574063 7.396595 31 C 14.310389 13.108476 10.893411 10.235440 11.097556 32 H 1.081430 3.131088 4.455477 5.214982 4.711915 33 H 3.148624 1.080192 2.848451 3.354001 4.040892 34 H 4.214576 3.477195 3.752404 2.774725 2.171229 35 H 5.412596 6.286579 6.087415 5.451040 3.892282 36 H 5.901952 5.250358 2.936657 2.194569 2.702203 37 H 9.566642 7.823360 6.415623 5.675976 6.927693 38 H 11.350019 9.733111 8.013093 7.316823 8.494199 39 H 13.517258 12.015766 10.101566 9.429881 10.507096 40 H 12.401031 11.477115 9.107739 8.450218 9.110036 41 H 9.968633 9.032387 6.689928 5.972366 6.661144 42 H 3.761707 3.344231 1.088305 2.184314 2.840414 43 H 4.131966 2.785623 1.092739 2.157086 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388215 0.000000 18 C 2.435185 1.396136 0.000000 19 C 2.786272 2.383238 1.380613 0.000000 20 C 2.395801 2.730813 2.384030 1.369504 0.000000 21 C 3.618163 4.776163 5.094947 4.360542 3.052889 22 C 4.639561 5.856454 6.295899 5.646377 4.386220 23 C 6.642557 7.909166 8.526682 8.008350 6.782555 24 C 6.752971 7.920953 8.319709 7.637004 6.439660 25 C 8.075370 9.173401 9.463941 8.711348 7.570264 26 C 9.202269 10.344284 10.727633 10.034666 8.878585 27 C 10.442627 11.534222 11.834945 11.092056 9.978612 28 C 10.692504 11.688211 11.826829 10.992852 9.953051 29 C 9.744917 10.670679 10.697425 9.802553 8.809029 30 C 8.407275 9.377736 9.465509 8.596538 7.548430 31 C 12.056651 13.013622 13.096545 12.237731 11.240505 32 H 4.641044 4.687578 4.859480 4.892446 4.801101 33 H 4.056572 5.136610 6.054543 6.015298 5.108426 34 H 1.083204 2.136745 3.404288 3.868271 3.393256 35 H 3.402892 2.142570 1.089225 2.176345 3.389450 36 H 3.991821 4.933068 4.949423 3.989620 2.741289 37 H 7.513026 8.792454 9.487109 9.030886 7.814446 38 H 9.228452 10.433305 10.947834 10.342825 9.152113 39 H 11.324746 12.444134 12.804521 12.099012 10.971893 40 H 10.164276 10.995473 10.888599 9.933174 9.026118 41 H 7.732601 8.627842 8.604496 7.674001 6.671380 42 H 4.038995 4.978477 5.062105 4.155058 2.933913 43 H 4.375095 5.592712 6.074789 5.440206 4.165005 21 22 23 24 25 21 C 0.000000 22 C 1.379922 0.000000 23 C 3.794229 2.431131 0.000000 24 C 3.529970 2.225857 1.403359 0.000000 25 C 4.806490 3.603106 2.544255 1.465244 0.000000 26 C 6.020913 4.725618 3.002688 2.501919 1.402803 27 C 7.222609 5.984444 4.386669 3.770769 2.422731 28 C 7.426797 6.336208 5.206926 4.263249 2.798146 29 C 6.485758 5.554658 4.963176 3.754538 2.422808 30 C 5.119592 4.171860 3.792644 2.478282 1.403429 31 C 8.803280 7.745719 6.605535 5.687846 4.222757 32 H 6.533628 7.740333 9.778901 9.931577 11.266305 33 H 4.651156 5.261433 6.571032 7.189280 8.628373 34 H 3.915700 4.709736 6.421332 6.752927 8.134820 35 H 6.147785 7.326570 9.532284 9.297908 10.398374 36 H 1.085009 2.084906 4.461829 3.870219 4.928564 37 H 4.841464 3.494926 1.081610 2.236919 2.928056 38 H 6.193827 4.832913 2.688747 2.736908 2.166121 39 H 8.155184 6.871731 5.038696 4.647045 3.406645 40 H 6.973361 6.200637 5.911686 4.624599 3.407432 41 H 4.495460 3.787057 4.072224 2.670344 2.149415 42 H 2.683397 3.808659 5.952654 5.779441 6.967438 43 H 2.784002 3.413202 5.047718 5.265528 6.579049 26 27 28 29 30 26 C 0.000000 27 C 1.384635 0.000000 28 C 2.411756 1.403420 0.000000 29 C 2.792174 2.430903 1.404123 0.000000 30 C 2.418540 2.791842 2.411494 1.383810 0.000000 31 C 3.713340 2.448838 1.424611 2.450612 3.713754 32 H 12.393521 13.642545 13.874006 12.882163 11.556425 33 H 9.461107 10.813773 11.393142 10.718684 9.353636 34 H 9.148377 10.440643 10.827428 9.991983 8.636359 35 H 11.667335 12.741239 12.684598 11.531453 10.340530 36 H 6.254553 7.330965 7.328893 6.238520 4.937466 37 H 2.860453 4.190797 5.246704 5.290735 4.308475 38 H 1.085018 2.130505 3.388707 3.877115 3.408512 39 H 2.147249 1.084330 2.158960 3.412604 3.876152 40 H 3.876749 3.412409 2.159289 1.084598 2.147385 41 H 3.397367 3.876160 3.398503 2.145767 1.084399 42 H 8.143756 9.297726 9.438463 8.448351 7.164833 43 H 7.551484 8.809416 9.207812 8.434153 7.113206 31 32 33 34 35 31 C 0.000000 32 H 15.227862 0.000000 33 H 12.806256 4.164263 0.000000 34 H 12.216869 4.936852 3.590276 0.000000 35 H 13.921309 5.387865 6.996637 4.274032 0.000000 36 H 8.643765 6.717503 5.447354 4.528343 5.949416 37 H 6.571829 10.620552 7.174513 7.186272 10.484788 38 H 4.577278 12.382458 9.169820 9.049471 11.912262 39 H 2.671372 14.520687 11.519315 11.255598 13.716827 40 H 2.673219 13.234629 11.362152 10.510174 11.667937 41 H 4.593361 10.820462 8.943918 8.074969 9.457751 42 H 10.758403 4.606084 3.834445 4.500253 6.086700 43 H 10.579553 5.162437 2.767636 4.407194 7.144600 36 37 38 39 40 36 H 0.000000 37 H 5.540560 0.000000 38 H 6.600681 2.178446 0.000000 39 H 8.330323 4.630000 2.454380 0.000000 40 H 6.568640 6.318424 4.961658 4.306689 0.000000 41 H 4.132961 4.798903 4.301615 4.960484 2.479859 42 H 2.717706 6.913246 8.291861 10.215120 8.813193 43 H 3.392464 5.855899 7.477871 9.611119 8.996569 41 42 43 41 H 0.000000 42 H 6.461432 0.000000 43 H 6.642929 1.781751 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): 0.3449985 0.0570266 0.0542945 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 2809.4440282810 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38711.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2653. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1100 491. Error on total polarization charges = 0.00985 SCF Done: E(RM06L) = -1754.61788743 A.U. after 3 cycles NFock= 3 Conv=0.12D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.10434662D-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= 78.3553, EpsInf= 1.7778) 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= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 5.32D+03 5.47D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 2.36D+03 9.23D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 1.60D+01 3.86D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.07D-01 3.24D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 2.41D-04 1.43D-03. 114 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 3.13D-07 4.38D-05. 24 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.25D-10 8.54D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.10D-13 3.72D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 2.53D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.27D-13 Solved reduced A of dimension 787 with 132 vectors. Isotropic polarizability for W= 0.000000 644.20 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 -- -88.60613 -24.52929 -24.52590 -19.02702 -14.28606 Alpha occ. eigenvalues -- -14.22088 -14.21945 -14.20166 -14.19000 -10.17477 Alpha occ. eigenvalues -- -10.15765 -10.15091 -10.14345 -10.13907 -10.13213 Alpha occ. eigenvalues -- -10.13163 -10.12800 -10.12072 -10.11781 -10.11733 Alpha occ. eigenvalues -- -10.11253 -10.10766 -10.09872 -10.09791 -10.09729 Alpha occ. eigenvalues -- -10.09369 -10.08906 -10.07864 -10.07406 -10.05401 Alpha occ. eigenvalues -- -7.95919 -5.87052 -5.86637 -5.86304 -1.20170 Alpha occ. eigenvalues -- -1.19323 -1.05136 -1.04085 -0.95894 -0.88082 Alpha occ. eigenvalues -- -0.87749 -0.85081 -0.83697 -0.81720 -0.79981 Alpha occ. eigenvalues -- -0.79782 -0.77347 -0.74123 -0.74006 -0.71584 Alpha occ. eigenvalues -- -0.70848 -0.68450 -0.63867 -0.62568 -0.60002 Alpha occ. eigenvalues -- -0.59717 -0.58277 -0.57666 -0.56709 -0.55812 Alpha occ. eigenvalues -- -0.54442 -0.53213 -0.51442 -0.50949 -0.49858 Alpha occ. eigenvalues -- -0.49121 -0.47835 -0.46683 -0.46126 -0.45806 Alpha occ. eigenvalues -- -0.44458 -0.43472 -0.42565 -0.42447 -0.41927 Alpha occ. eigenvalues -- -0.41691 -0.40802 -0.40629 -0.40148 -0.39616 Alpha occ. eigenvalues -- -0.39079 -0.38981 -0.38513 -0.38149 -0.37927 Alpha occ. eigenvalues -- -0.37220 -0.35525 -0.35102 -0.33965 -0.33842 Alpha occ. eigenvalues -- -0.33602 -0.33525 -0.32495 -0.31812 -0.31250 Alpha occ. eigenvalues -- -0.30605 -0.29913 -0.29401 -0.28383 -0.27535 Alpha occ. eigenvalues -- -0.27271 -0.25857 -0.25404 -0.24991 -0.23998 Alpha occ. eigenvalues -- -0.23754 -0.21382 -0.17846 Alpha virt. eigenvalues -- -0.16802 -0.09740 -0.05174 -0.04165 -0.03077 Alpha virt. eigenvalues -- -0.02460 -0.01472 -0.01301 -0.00243 0.00548 Alpha virt. eigenvalues -- 0.01746 0.04896 0.06898 0.07214 0.08337 Alpha virt. eigenvalues -- 0.08917 0.10298 0.10682 0.10895 0.11848 Alpha virt. eigenvalues -- 0.12995 0.13260 0.13429 0.13680 0.14207 Alpha virt. eigenvalues -- 0.14910 0.15551 0.15763 0.16578 0.16803 Alpha virt. eigenvalues -- 0.17868 0.18345 0.19158 0.19634 0.20429 Alpha virt. eigenvalues -- 0.21237 0.21711 0.23070 0.23780 0.23990 Alpha virt. eigenvalues -- 0.25216 0.27310 0.27657 0.28147 0.28369 Alpha virt. eigenvalues -- 0.30678 0.31263 0.32371 0.33657 0.34401 Alpha virt. eigenvalues -- 0.35304 0.36525 0.36814 0.37846 0.38644 Alpha virt. eigenvalues -- 0.39039 0.39940 0.42774 0.44179 0.45006 Alpha virt. eigenvalues -- 0.46059 0.47190 0.47681 0.48569 0.48896 Alpha virt. eigenvalues -- 0.49301 0.50382 0.51052 0.51870 0.52063 Alpha virt. eigenvalues -- 0.52735 0.53213 0.53279 0.53628 0.54245 Alpha virt. eigenvalues -- 0.54664 0.55105 0.55541 0.56540 0.56668 Alpha virt. eigenvalues -- 0.57298 0.57722 0.57861 0.58372 0.58965 Alpha virt. eigenvalues -- 0.59352 0.59587 0.60098 0.60598 0.61115 Alpha virt. eigenvalues -- 0.62169 0.62610 0.63234 0.63926 0.64288 Alpha virt. eigenvalues -- 0.64623 0.64729 0.65363 0.65549 0.65861 Alpha virt. eigenvalues -- 0.69009 0.69055 0.69322 0.69654 0.70868 Alpha virt. eigenvalues -- 0.71008 0.71328 0.72331 0.73348 0.74184 Alpha virt. eigenvalues -- 0.74542 0.75079 0.75527 0.75969 0.76477 Alpha virt. eigenvalues -- 0.76931 0.77438 0.77807 0.77975 0.79201 Alpha virt. eigenvalues -- 0.80029 0.80638 0.81111 0.81479 0.82231 Alpha virt. eigenvalues -- 0.82689 0.82814 0.83744 0.84179 0.84555 Alpha virt. eigenvalues -- 0.85044 0.85749 0.86320 0.86595 0.86896 Alpha virt. eigenvalues -- 0.87752 0.88677 0.89158 0.89744 0.90937 Alpha virt. eigenvalues -- 0.91263 0.91744 0.92685 0.93980 0.95374 Alpha virt. eigenvalues -- 0.96787 0.97093 0.98400 0.99046 1.00643 Alpha virt. eigenvalues -- 1.01088 1.02002 1.03417 1.04580 1.05838 Alpha virt. eigenvalues -- 1.06902 1.08431 1.09813 1.10250 1.12226 Alpha virt. eigenvalues -- 1.12917 1.14339 1.15237 1.16045 1.16913 Alpha virt. eigenvalues -- 1.18385 1.19455 1.19582 1.20621 1.21284 Alpha virt. eigenvalues -- 1.21713 1.22822 1.23325 1.24199 1.25845 Alpha virt. eigenvalues -- 1.26932 1.27283 1.27757 1.28312 1.29639 Alpha virt. eigenvalues -- 1.30091 1.31767 1.32597 1.32875 1.33007 Alpha virt. eigenvalues -- 1.33290 1.33665 1.35488 1.35664 1.36125 Alpha virt. eigenvalues -- 1.36654 1.37707 1.38851 1.39563 1.40008 Alpha virt. eigenvalues -- 1.40878 1.43254 1.43901 1.44665 1.45265 Alpha virt. eigenvalues -- 1.46698 1.46963 1.47547 1.48843 1.49576 Alpha virt. eigenvalues -- 1.50386 1.51436 1.53159 1.53588 1.55656 Alpha virt. eigenvalues -- 1.56579 1.58097 1.60860 1.61515 1.63555 Alpha virt. eigenvalues -- 1.65646 1.67005 1.67865 1.68150 1.71195 Alpha virt. eigenvalues -- 1.71602 1.72471 1.74004 1.74657 1.74883 Alpha virt. eigenvalues -- 1.75612 1.76828 1.77562 1.78244 1.79062 Alpha virt. eigenvalues -- 1.79505 1.80881 1.81523 1.82356 1.83042 Alpha virt. eigenvalues -- 1.83500 1.85481 1.85618 1.85823 1.86742 Alpha virt. eigenvalues -- 1.87598 1.87964 1.89271 1.90298 1.90709 Alpha virt. eigenvalues -- 1.91222 1.91363 1.91800 1.93124 1.93840 Alpha virt. eigenvalues -- 1.94927 1.95806 1.96119 1.96527 1.97001 Alpha virt. eigenvalues -- 1.99212 1.99406 2.00681 2.01204 2.01760 Alpha virt. eigenvalues -- 2.03076 2.04353 2.05206 2.05236 2.06493 Alpha virt. eigenvalues -- 2.07096 2.07404 2.09059 2.10044 2.10677 Alpha virt. eigenvalues -- 2.11597 2.13156 2.13550 2.15231 2.16277 Alpha virt. eigenvalues -- 2.17663 2.19714 2.21873 2.23139 2.23690 Alpha virt. eigenvalues -- 2.24163 2.25690 2.25860 2.27583 2.28243 Alpha virt. eigenvalues -- 2.28825 2.30044 2.30483 2.31231 2.31763 Alpha virt. eigenvalues -- 2.32402 2.33234 2.35141 2.36500 2.37623 Alpha virt. eigenvalues -- 2.38031 2.39208 2.40129 2.40434 2.40919 Alpha virt. eigenvalues -- 2.41788 2.44375 2.45157 2.45691 2.46836 Alpha virt. eigenvalues -- 2.47820 2.48218 2.48975 2.49496 2.51249 Alpha virt. eigenvalues -- 2.51844 2.52892 2.53613 2.54205 2.55210 Alpha virt. eigenvalues -- 2.56431 2.57643 2.57879 2.61184 2.61453 Alpha virt. eigenvalues -- 2.61675 2.62814 2.63224 2.64077 2.64677 Alpha virt. eigenvalues -- 2.65350 2.65943 2.66144 2.67900 2.68350 Alpha virt. eigenvalues -- 2.69335 2.69659 2.71402 2.72819 2.73467 Alpha virt. eigenvalues -- 2.74260 2.77104 2.78577 2.80276 2.81126 Alpha virt. eigenvalues -- 2.83084 2.83316 2.85044 2.85639 2.86628 Alpha virt. eigenvalues -- 2.88120 2.91016 2.92500 2.93871 2.96784 Alpha virt. eigenvalues -- 2.97935 2.99828 3.01496 3.02696 3.07377 Alpha virt. eigenvalues -- 3.10188 3.10708 3.11592 3.12406 3.16976 Alpha virt. eigenvalues -- 3.18974 3.21231 3.22106 3.24443 3.26580 Alpha virt. eigenvalues -- 3.30390 3.30775 3.35445 3.37938 3.40374 Alpha virt. eigenvalues -- 3.45047 3.45262 3.46009 3.47751 3.48714 Alpha virt. eigenvalues -- 3.49166 3.54129 3.55231 3.57062 3.70929 Alpha virt. eigenvalues -- 3.85702 3.89200 4.01472 4.11801 4.12841 Alpha virt. eigenvalues -- 4.13753 4.17056 4.18698 4.20366 4.22431 Alpha virt. eigenvalues -- 4.23144 4.25859 4.26684 4.30228 4.32658 Alpha virt. eigenvalues -- 4.36621 4.39783 4.42112 4.46236 4.49847 Alpha virt. eigenvalues -- 4.50708 4.51200 4.55575 4.61174 4.71125 Alpha virt. eigenvalues -- 4.73622 4.78732 4.87429 4.99485 5.25419 Alpha virt. eigenvalues -- 5.53171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.267491 -0.000000 -0.000004 0.018387 -0.003644 0.000000 2 F -0.000000 9.160944 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.192286 0.000010 0.000002 -0.000000 4 O 0.018387 0.000000 0.000010 8.254534 0.287235 -0.000068 5 H -0.003644 0.000001 0.000002 0.287235 0.368375 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000068 0.000004 6.797658 7 N 0.000000 0.000000 -0.000061 0.000113 -0.000001 -0.069500 8 N -0.000033 -0.000000 -0.000417 -0.000819 -0.000180 -0.082156 9 N -0.069323 -0.000000 -0.000005 0.000212 -0.000000 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000011 0.000001 0.000002 0.443319 12 C 0.000008 -0.000000 -0.000011 0.003190 -0.000262 0.499584 13 C -0.000363 0.000000 -0.001477 -0.068487 0.007849 0.005589 14 C -0.001061 -0.000022 -0.002667 0.184789 -0.017533 -0.000029 15 C 0.000633 0.003917 -0.054987 -0.036648 -0.005103 -0.000084 16 C 0.000007 -0.036517 0.002212 -0.001891 0.001854 -0.000373 17 C -0.000004 0.244871 0.000109 0.000905 0.000043 -0.000042 18 C 0.000000 -0.039238 0.002017 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003966 -0.036571 -0.000096 0.000017 0.000004 20 C -0.000043 0.000033 0.221464 0.002178 0.000244 0.000021 21 C -0.070231 0.000000 -0.001303 -0.050975 -0.004369 -0.000001 22 C 0.245821 0.000000 0.000809 -0.006663 0.001214 0.000000 23 C 0.303480 0.000000 0.000000 0.000572 -0.000113 0.000000 24 C -0.074066 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001578 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000130 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000101 -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 -0.039297 33 H 0.000031 0.000000 0.000000 0.003154 -0.000116 -0.027300 34 H -0.000003 -0.001158 -0.000018 0.008621 -0.001435 0.000044 35 H -0.000000 -0.000051 -0.000013 -0.000000 0.000000 0.000000 36 H 0.003962 -0.000000 0.015074 0.002597 0.000017 -0.000000 37 H -0.028127 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000020 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000060 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000006 -0.000000 0.009821 0.002714 -0.000181 -0.000178 43 H 0.000664 -0.000000 0.000139 -0.001492 -0.000190 0.000078 7 8 9 10 11 12 1 S 0.000000 -0.000033 -0.069323 -0.000000 -0.000000 0.000008 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000061 -0.000417 -0.000005 0.000000 0.000011 -0.000011 4 O 0.000113 -0.000819 0.000212 0.000000 0.000001 0.003190 5 H -0.000001 -0.000180 -0.000000 0.000000 0.000002 -0.000262 6 N -0.069500 -0.082156 -0.000000 0.000000 0.443319 0.499584 7 N 6.831755 0.269102 -0.000000 0.000000 0.458901 -0.103175 8 N 0.269102 6.757560 0.000000 0.000000 -0.118666 0.373842 9 N -0.000000 0.000000 6.968431 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.739386 0.000000 0.000000 11 C 0.458901 -0.118666 0.000000 0.000000 4.736552 -0.128453 12 C -0.103175 0.373842 0.000000 0.000000 -0.128453 4.730460 13 C -0.046706 0.224172 -0.000016 -0.000000 0.008941 -0.038936 14 C -0.001693 -0.043259 0.002291 -0.000000 -0.000057 -0.002365 15 C 0.000000 -0.011464 -0.000066 -0.000000 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-0.039527 0.270546 -0.039903 0.004227 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000009 0.000000 -0.000000 0.000000 0.000000 -0.000003 37 H -0.003271 0.001462 0.000081 -0.000000 0.000000 -0.000161 38 H -0.034658 0.372070 -0.025402 0.002351 0.000536 0.003572 39 H 0.001435 -0.023910 0.376382 -0.035567 0.003108 0.000491 40 H 0.001543 0.000414 0.003213 -0.036218 0.376742 -0.024013 41 H -0.036107 0.003502 0.000464 0.002461 -0.029838 0.376422 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000031 -0.000003 -0.000000 0.003962 2 F 0.000000 -0.000000 0.000000 -0.001158 -0.000051 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000018 -0.000013 0.015074 4 O 0.000000 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0.002599 0.001888 -0.000201 21 C -0.000000 -0.000000 0.000030 0.000397 0.000001 0.357320 22 C -0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.029838 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000051 24 C -0.000008 0.000000 0.000000 -0.000000 0.000000 0.000349 25 C 0.000643 -0.000000 -0.000000 -0.000000 0.000000 -0.000009 26 C 0.004657 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039527 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.270546 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039903 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004227 -0.000000 -0.000000 0.000000 -0.000000 -0.000003 31 C 4.647860 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.495952 -0.000093 0.000000 0.000000 0.000000 33 H -0.000000 -0.000093 0.460239 0.000038 0.000000 -0.000001 34 H -0.000000 0.000000 0.000038 0.526794 -0.000146 -0.000022 35 H 0.000000 0.000000 0.000000 -0.000146 0.536597 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000022 0.000000 0.473106 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000168 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003416 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003579 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000148 -0.000000 -0.000000 0.000000 -0.000000 0.000058 42 H 0.000000 -0.000019 -0.000096 -0.000003 -0.000000 -0.000058 43 H 0.000000 0.000005 0.000522 -0.000009 -0.000000 0.000126 37 38 39 40 41 42 1 S -0.028127 0.000020 -0.000000 -0.000000 0.000060 -0.000006 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.009821 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002714 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000181 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000178 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003252 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030641 9 N 0.003376 -0.000005 0.000001 -0.000004 0.013088 0.000002 10 N 0.000000 -0.000000 0.000706 0.000696 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000116 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003518 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.382971 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.031064 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005583 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000066 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000079 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000476 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000019 -0.001478 22 C 0.002856 -0.000001 -0.000000 0.000000 -0.000253 0.000279 23 C 0.363405 0.003560 0.000003 0.000002 0.000474 0.000000 24 C -0.008810 -0.007973 -0.000144 -0.000129 -0.008771 0.000000 25 C -0.003271 -0.034658 0.001435 0.001543 -0.036107 0.000000 26 C 0.001462 0.372070 -0.023910 0.000414 0.003502 0.000000 27 C 0.000081 -0.025402 0.376382 0.003213 0.000464 -0.000000 28 C -0.000000 0.002351 -0.035567 -0.036218 0.002461 0.000000 29 C 0.000000 0.000536 0.003108 0.376742 -0.029838 -0.000000 30 C -0.000161 0.003572 0.000491 -0.024013 0.376422 0.000000 31 C 0.000000 -0.000168 -0.003416 -0.003579 -0.000148 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000096 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000058 -0.000058 37 H 0.432071 0.000602 0.000001 0.000000 -0.000005 0.000000 38 H 0.000602 0.521133 -0.003600 0.000016 -0.000137 0.000000 39 H 0.000001 -0.003600 0.491788 -0.000130 0.000016 0.000000 40 H 0.000000 0.000016 -0.000130 0.493507 -0.003440 0.000000 41 H -0.000005 -0.000137 0.000016 -0.003440 0.502028 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.491016 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018210 43 1 S 0.000664 2 F -0.000000 3 F 0.000139 4 O -0.001492 5 H -0.000190 6 N 0.000078 7 N 0.002456 8 N -0.035553 9 N -0.000021 10 N 0.000000 11 C -0.000242 12 C -0.001479 13 C 0.390666 14 C -0.038890 15 C 0.005302 16 C 0.000020 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000031 21 C -0.002832 22 C 0.001088 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000522 34 H -0.000009 35 H -0.000000 36 H 0.000126 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018210 43 H 0.503906 Mulliken charges: 1 1 S 0.404520 2 F -0.336744 3 F -0.346422 4 O -0.602093 5 H 0.366296 6 N -0.527272 7 N -0.303104 8 N -0.272797 9 N -0.512414 10 N -0.528508 11 C 0.188882 12 C 0.264443 13 C -0.083851 14 C 0.234455 15 C -0.012702 16 C -0.248908 17 C 0.412204 18 C -0.249911 19 C -0.200181 20 C 0.351671 21 C -0.118229 22 C 0.076879 23 C -0.375261 24 C 0.319166 25 C 0.065967 26 C -0.158966 27 C -0.137058 28 C 0.062904 29 C -0.131276 30 C -0.145891 31 C 0.279918 32 H 0.174196 33 H 0.202630 34 H 0.161856 35 H 0.160338 36 H 0.208864 37 H 0.236596 38 H 0.168084 39 H 0.192838 40 H 0.191380 41 H 0.180146 42 H 0.193434 43 H 0.193922 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.404520 2 F -0.336744 3 F -0.346422 4 O -0.235797 6 N -0.527272 7 N -0.303104 8 N -0.272797 9 N -0.512414 10 N -0.528508 11 C 0.363078 12 C 0.467073 13 C 0.303506 14 C 0.234455 15 C -0.012702 16 C -0.087052 17 C 0.412204 18 C -0.089573 19 C -0.200181 20 C 0.351671 21 C 0.090634 22 C 0.076879 23 C -0.138666 24 C 0.319166 25 C 0.065967 26 C 0.009119 27 C 0.055780 28 C 0.062904 29 C 0.060104 30 C 0.034255 31 C 0.279918 APT charges: 1 1 S 0.396272 2 F -0.858907 3 F -0.403614 4 O -0.591897 5 H 0.265735 6 N -0.647194 7 N -0.312946 8 N -0.405186 9 N -0.153404 10 N -0.665231 11 C 0.316623 12 C 0.454468 13 C 0.589473 14 C 0.099912 15 C 0.460888 16 C -0.294831 17 C 0.818567 18 C 0.617444 19 C -0.832643 20 C 0.086607 21 C 0.458879 22 C 0.137275 23 C -0.643673 24 C 0.005810 25 C 0.221047 26 C -0.172142 27 C 0.107104 28 C -0.160764 29 C 0.018403 30 C -0.212863 31 C 0.592104 32 H 0.052629 33 H 0.108674 34 H 0.118465 35 H -0.071930 36 H 0.072301 37 H 0.152080 38 H 0.072185 39 H 0.035571 40 H 0.041880 41 H 0.101242 42 H 0.049540 43 H -0.023950 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.396272 2 F -0.858907 3 F -0.403614 4 O -0.326161 6 N -0.647194 7 N -0.312946 8 N -0.405186 9 N -0.153404 10 N -0.665231 11 C 0.369252 12 C 0.563142 13 C 0.615062 14 C 0.099912 15 C 0.460888 16 C -0.176367 17 C 0.818567 18 C 0.545514 19 C -0.832643 20 C 0.086607 21 C 0.531179 22 C 0.137275 23 C -0.491593 24 C 0.005810 25 C 0.221047 26 C -0.099957 27 C 0.142675 28 C -0.160764 29 C 0.060283 30 C -0.111620 31 C 0.592104 Electronic spatial extent (au): = 102079.2556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0019 Y= -9.3802 Z= 6.3114 Tot= 11.3058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5416 YY= -315.9502 ZZ= -187.4934 XY= -13.1653 XZ= 36.4254 YZ= -36.9081 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.1202 YY= -87.2885 ZZ= 41.1683 XY= -13.1653 XZ= 36.4254 YZ= -36.9081 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.5871 YYY= -5651.5424 ZZZ= -5322.3397 XYY= -582.0645 XXY= -1404.9508 XXZ= -1147.8070 XZZ= 46.1689 YZZ= -2358.0287 YYZ= -2043.0975 XYZ= 165.8676 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7396.1890 YYYY= -80871.4976 ZZZZ= -114821.6021 XXXY= -8433.0194 XXXZ= -5567.6225 YYYX= -10819.4589 YYYZ= -37882.7059 ZZZX= -1404.4035 ZZZY= -53092.9832 XXYY= -12438.5573 XXZZ= -12370.1076 YYZZ= -36175.6695 XXYZ= -8991.5227 YYXZ= -1344.4022 ZZXY= -356.5329 N-N= 2.809444028281D+03 E-N=-9.726419071186D+03 KE= 1.743363736321D+03 Exact polarizability: 209.632 -51.748 510.518 -10.919-260.6611212.461 Approx polarizability: 399.854-623.4573534.867 853.311********7831.721 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 --- -2.6919 -0.0021 -0.0018 -0.0014 3.9238 8.2404 Low frequencies --- 16.9862 25.5233 33.3975 Diagonal vibrational polarizability: 228.7534186 179.1167957 278.0135646 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 -- 16.9297 25.4534 33.3943 Red. masses -- 9.9664 4.5795 6.6362 Frc consts -- 0.0017 0.0017 0.0044 IR Inten -- 1.3674 0.4308 2.3656 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.01 -0.02 0.07 0.03 0.01 -0.05 -0.09 0.03 2 9 0.21 -0.05 -0.22 -0.00 0.07 -0.03 0.03 0.02 -0.00 3 9 -0.16 0.02 0.00 0.02 0.01 -0.01 0.06 -0.09 0.06 4 8 -0.09 0.02 -0.01 -0.06 0.02 -0.01 -0.00 -0.08 -0.01 5 1 -0.09 0.00 -0.05 -0.06 0.03 0.01 -0.00 -0.07 -0.01 6 7 0.11 0.02 0.14 -0.04 -0.10 0.04 -0.09 0.22 -0.14 7 7 0.02 0.02 0.11 -0.01 -0.08 -0.02 0.05 0.12 0.09 8 7 -0.02 0.03 0.11 -0.03 -0.05 0.01 0.00 0.03 -0.01 9 7 -0.14 0.00 -0.01 -0.01 0.02 0.00 -0.03 -0.07 -0.01 10 7 0.30 -0.03 0.10 -0.08 -0.06 0.00 0.08 0.17 -0.04 11 6 0.10 0.02 0.12 -0.01 -0.11 0.00 -0.01 0.23 0.01 12 6 0.03 0.03 0.12 -0.04 -0.07 0.04 -0.08 0.09 -0.15 13 6 -0.10 0.04 0.08 -0.03 -0.01 -0.00 0.01 -0.10 0.02 14 6 -0.12 0.02 -0.00 -0.03 0.02 -0.01 0.01 -0.09 0.01 15 6 -0.05 0.00 -0.06 -0.01 0.03 -0.01 0.02 -0.06 0.02 16 6 0.04 -0.02 -0.11 -0.02 0.04 -0.02 0.02 -0.03 0.01 17 6 0.11 -0.03 -0.16 0.01 0.06 -0.02 0.04 -0.00 0.01 18 6 0.10 -0.04 -0.17 0.04 0.06 -0.03 0.06 -0.00 0.04 19 6 0.00 -0.02 -0.11 0.05 0.04 -0.02 0.06 -0.03 0.05 20 6 -0.07 0.00 -0.06 0.02 0.03 -0.01 0.05 -0.06 0.04 21 6 -0.18 0.02 -0.02 -0.03 0.02 -0.01 0.00 -0.10 0.01 22 6 -0.15 0.01 -0.02 -0.00 0.02 -0.00 -0.02 -0.09 0.01 23 6 -0.08 0.00 -0.01 0.10 0.02 0.02 -0.06 -0.06 0.03 24 6 -0.09 0.00 -0.00 0.04 0.02 0.01 -0.04 -0.05 0.01 25 6 -0.03 -0.01 0.01 0.03 0.01 0.01 -0.04 -0.02 -0.00 26 6 0.04 -0.01 0.02 0.23 0.03 0.04 0.09 0.03 0.05 27 6 0.12 -0.01 0.04 0.21 0.01 0.04 0.12 0.07 0.04 28 6 0.13 -0.02 0.05 -0.02 -0.02 0.01 0.01 0.07 -0.03 29 6 0.05 -0.01 0.05 -0.22 -0.04 -0.03 -0.13 0.01 -0.08 30 6 -0.03 -0.01 0.03 -0.19 -0.02 -0.02 -0.15 -0.03 -0.07 31 6 0.22 -0.02 0.08 -0.05 -0.04 0.01 0.05 0.12 -0.03 32 1 0.15 0.01 0.13 0.00 -0.14 -0.01 0.01 0.33 0.07 33 1 0.02 0.03 0.13 -0.06 -0.05 0.06 -0.13 0.04 -0.25 34 1 0.06 -0.02 -0.11 -0.04 0.04 -0.01 -0.00 -0.03 -0.01 35 1 0.16 -0.05 -0.23 0.06 0.07 -0.04 0.07 0.02 0.05 36 1 -0.21 0.01 -0.02 -0.06 0.02 -0.01 0.02 -0.10 0.01 37 1 -0.04 0.00 -0.01 0.14 0.03 0.03 -0.08 -0.05 0.04 38 1 0.04 -0.01 0.00 0.42 0.05 0.07 0.19 0.04 0.09 39 1 0.18 -0.02 0.04 0.37 0.03 0.06 0.22 0.11 0.08 40 1 0.05 -0.02 0.06 -0.40 -0.06 -0.05 -0.22 0.01 -0.13 41 1 -0.09 -0.01 0.02 -0.35 -0.04 -0.05 -0.25 -0.07 -0.11 42 1 -0.13 0.05 0.09 -0.01 -0.01 -0.02 0.04 -0.12 0.11 43 1 -0.13 0.06 0.12 -0.04 -0.01 0.02 0.00 -0.17 -0.04 4 5 6 A A A Frequencies -- 36.3971 44.2358 50.9305 Red. masses -- 8.4619 9.1201 7.2066 Frc consts -- 0.0066 0.0105 0.0110 IR Inten -- 0.8615 2.3121 0.7147 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.01 -0.06 0.14 -0.10 0.02 -0.08 -0.02 -0.02 2 9 -0.24 0.02 0.16 0.01 0.18 -0.10 0.22 -0.01 -0.05 3 9 0.07 0.00 -0.05 -0.14 -0.02 0.16 -0.12 0.06 0.14 4 8 0.07 0.00 -0.03 -0.07 -0.04 -0.08 0.12 0.03 0.01 5 1 0.07 -0.01 -0.05 -0.07 -0.05 -0.04 0.12 0.01 -0.01 6 7 0.29 -0.04 0.09 0.16 -0.05 0.08 -0.05 -0.10 -0.02 7 7 0.07 -0.01 -0.00 -0.03 -0.03 0.02 -0.17 -0.04 -0.16 8 7 0.10 0.01 0.03 -0.02 -0.02 0.04 0.01 0.01 -0.07 9 7 -0.06 -0.01 -0.05 -0.04 -0.12 -0.02 0.06 -0.01 0.01 10 7 0.18 0.03 -0.00 -0.05 0.23 -0.14 0.09 0.05 -0.01 11 6 0.18 -0.05 0.04 0.07 -0.05 0.05 -0.20 -0.11 -0.12 12 6 0.23 -0.01 0.09 0.09 -0.03 0.07 0.08 -0.03 0.01 13 6 0.05 0.03 0.01 -0.08 -0.02 0.02 0.08 0.07 -0.06 14 6 0.05 0.00 -0.02 -0.08 -0.04 -0.03 0.10 0.03 0.02 15 6 0.02 0.00 -0.01 -0.06 0.01 -0.01 0.04 0.03 0.06 16 6 -0.05 0.01 0.04 -0.02 0.06 -0.07 0.13 0.01 0.01 17 6 -0.15 0.02 0.10 -0.03 0.13 -0.03 0.10 0.01 0.02 18 6 -0.16 0.02 0.11 -0.07 0.13 0.08 -0.03 0.01 0.09 19 6 -0.08 0.01 0.06 -0.11 0.08 0.14 -0.12 0.03 0.15 20 6 0.01 0.00 -0.00 -0.10 0.02 0.10 -0.07 0.04 0.12 21 6 0.02 -0.00 -0.03 -0.11 -0.09 -0.02 0.13 0.00 0.04 22 6 -0.04 -0.01 -0.04 -0.02 -0.11 -0.01 0.06 -0.01 0.01 23 6 -0.13 -0.01 -0.07 0.18 -0.09 0.03 -0.14 -0.02 -0.03 24 6 -0.10 -0.01 -0.06 0.06 -0.10 0.00 -0.05 -0.02 -0.01 25 6 -0.08 -0.01 -0.06 0.05 -0.06 -0.01 -0.05 -0.01 -0.02 26 6 0.03 0.01 -0.04 -0.03 -0.02 0.02 0.00 0.00 0.00 27 6 0.08 0.01 -0.02 -0.05 0.04 -0.01 0.03 0.01 0.00 28 6 0.02 0.00 -0.04 0.01 0.06 -0.07 -0.01 0.01 -0.01 29 6 -0.10 -0.01 -0.06 0.10 0.02 -0.10 -0.08 -0.01 -0.04 30 6 -0.16 -0.02 -0.07 0.11 -0.04 -0.07 -0.10 -0.02 -0.04 31 6 0.11 0.02 -0.02 -0.02 0.14 -0.10 0.04 0.03 -0.01 32 1 0.19 -0.07 0.03 0.09 -0.06 0.05 -0.33 -0.16 -0.17 33 1 0.28 0.01 0.12 0.13 -0.03 0.09 0.22 0.00 0.09 34 1 -0.05 0.01 0.04 0.01 0.06 -0.15 0.23 0.01 -0.04 35 1 -0.25 0.02 0.18 -0.08 0.17 0.11 -0.06 0.00 0.11 36 1 0.04 -0.00 -0.02 -0.19 -0.09 -0.00 0.19 0.00 0.07 37 1 -0.17 -0.01 -0.07 0.29 -0.08 0.06 -0.24 -0.03 -0.05 38 1 0.09 0.01 -0.03 -0.08 -0.03 0.06 0.05 0.01 0.01 39 1 0.18 0.03 -0.01 -0.12 0.08 0.01 0.08 0.03 0.02 40 1 -0.16 -0.02 -0.07 0.14 0.04 -0.14 -0.12 -0.01 -0.05 41 1 -0.24 -0.03 -0.09 0.17 -0.08 -0.09 -0.15 -0.03 -0.05 42 1 0.02 0.04 0.00 -0.10 -0.01 0.03 0.05 0.09 -0.13 43 1 0.04 0.06 0.04 -0.09 -0.01 0.04 0.14 0.12 -0.06 7 8 9 A A A Frequencies -- 61.1876 76.2709 87.9144 Red. masses -- 10.1959 5.7065 8.3286 Frc consts -- 0.0225 0.0196 0.0379 IR Inten -- 0.7411 0.8497 0.6041 Atom AN X Y Z X Y Z X Y Z 1 16 0.28 0.02 0.05 0.03 0.03 -0.00 -0.04 -0.03 -0.10 2 9 -0.02 0.01 0.04 0.05 -0.02 -0.02 -0.04 -0.09 0.11 3 9 0.07 0.01 -0.03 -0.10 0.03 0.05 -0.02 0.12 -0.05 4 8 0.05 0.02 0.02 0.01 0.01 0.01 0.07 0.11 0.04 5 1 0.06 0.00 0.07 0.00 0.02 -0.02 0.08 0.08 -0.01 6 7 -0.13 -0.04 0.01 -0.11 -0.04 -0.05 -0.22 -0.05 0.13 7 7 -0.04 -0.01 -0.02 0.33 -0.05 0.04 0.11 0.01 0.06 8 7 -0.00 0.01 0.01 0.01 -0.05 -0.02 0.03 0.07 0.11 9 7 -0.19 -0.02 -0.04 0.02 0.03 -0.01 0.02 -0.08 0.03 10 7 0.38 0.05 0.07 0.05 -0.05 0.02 -0.05 0.24 -0.18 11 6 -0.12 -0.04 -0.02 0.24 -0.04 0.02 -0.04 -0.06 0.08 12 6 -0.06 -0.01 0.03 -0.24 -0.04 -0.07 -0.17 0.04 0.15 13 6 0.02 0.04 0.01 0.02 -0.02 -0.02 0.02 0.16 0.08 14 6 0.02 0.03 0.02 0.03 0.01 -0.01 0.02 0.11 0.05 15 6 0.02 0.02 0.01 0.02 0.00 -0.01 0.02 0.08 0.02 16 6 -0.01 0.01 0.03 0.07 -0.01 -0.04 0.01 0.03 0.07 17 6 0.02 0.01 0.02 -0.01 -0.01 0.01 0.00 -0.03 0.04 18 6 0.07 0.01 -0.02 -0.15 -0.00 0.09 0.05 -0.04 -0.07 19 6 0.09 0.01 -0.04 -0.18 0.01 0.10 0.06 0.01 -0.11 20 6 0.06 0.01 -0.02 -0.08 0.01 0.04 0.02 0.07 -0.05 21 6 -0.03 0.02 0.00 0.04 0.02 -0.01 -0.01 0.06 0.05 22 6 -0.01 0.00 -0.00 0.03 0.03 -0.01 -0.01 -0.02 -0.00 23 6 0.14 -0.00 0.02 0.00 0.03 -0.01 -0.02 -0.11 -0.08 24 6 -0.12 -0.03 -0.03 -0.00 0.03 -0.02 0.02 -0.13 -0.01 25 6 -0.22 -0.04 -0.05 -0.02 0.02 -0.02 0.04 -0.14 -0.01 26 6 -0.27 -0.04 -0.05 -0.03 0.01 -0.03 0.05 -0.10 0.02 27 6 -0.20 -0.03 -0.04 -0.02 0.00 -0.02 0.05 -0.05 0.01 28 6 -0.09 -0.02 -0.02 -0.02 -0.00 -0.01 0.04 -0.04 -0.05 29 6 -0.12 -0.02 -0.03 -0.03 0.01 -0.00 0.05 -0.08 -0.08 30 6 -0.19 -0.03 -0.04 -0.03 0.02 -0.01 0.05 -0.13 -0.06 31 6 0.14 0.01 0.02 0.02 -0.02 0.01 0.00 0.07 -0.10 32 1 -0.16 -0.06 -0.04 0.44 -0.04 0.06 -0.02 -0.12 0.05 33 1 -0.05 0.01 0.05 -0.53 -0.04 -0.12 -0.29 0.08 0.19 34 1 -0.04 0.02 0.06 0.15 -0.01 -0.08 -0.01 0.03 0.13 35 1 0.08 0.00 -0.03 -0.22 -0.01 0.14 0.07 -0.08 -0.10 36 1 -0.15 0.02 -0.02 0.04 0.02 -0.01 -0.01 0.06 0.10 37 1 0.27 -0.00 0.03 -0.01 0.03 -0.01 -0.04 -0.14 -0.12 38 1 -0.33 -0.05 -0.06 -0.02 0.02 -0.04 0.05 -0.11 0.05 39 1 -0.20 -0.03 -0.04 -0.02 -0.01 -0.03 0.05 -0.02 0.03 40 1 -0.06 -0.01 -0.02 -0.03 0.01 0.01 0.05 -0.08 -0.12 41 1 -0.18 -0.03 -0.04 -0.04 0.03 -0.00 0.05 -0.17 -0.09 42 1 0.02 0.04 -0.01 0.04 -0.01 -0.06 -0.02 0.18 0.02 43 1 0.03 0.05 0.01 0.02 -0.00 0.00 0.03 0.22 0.14 10 11 12 A A A Frequencies -- 104.9915 129.3241 139.2490 Red. masses -- 6.8743 7.8276 9.7334 Frc consts -- 0.0446 0.0771 0.1112 IR Inten -- 3.2079 1.8929 2.2689 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.03 -0.02 0.07 -0.05 -0.04 -0.05 -0.01 2 9 -0.04 -0.02 0.02 0.10 -0.03 -0.08 -0.15 0.04 0.03 3 9 -0.11 0.06 0.04 0.14 0.01 -0.17 -0.19 -0.01 0.13 4 8 -0.06 0.03 0.01 -0.19 0.02 0.04 -0.01 -0.03 -0.03 5 1 -0.06 0.04 0.10 -0.21 0.13 -0.01 -0.01 -0.03 -0.07 6 7 0.19 -0.02 -0.08 0.03 0.05 0.00 -0.10 0.02 0.09 7 7 0.04 -0.00 -0.13 -0.08 -0.02 0.12 0.01 0.01 0.12 8 7 -0.12 0.01 -0.14 0.01 -0.08 0.07 0.09 0.01 0.13 9 7 0.16 -0.02 0.10 0.21 0.05 0.08 0.32 0.01 0.02 10 7 0.09 0.14 0.02 0.14 0.21 -0.04 0.20 -0.25 0.07 11 6 0.22 -0.02 -0.09 -0.06 0.06 0.08 -0.10 0.02 0.10 12 6 -0.01 0.01 -0.11 0.07 -0.04 -0.00 0.01 0.01 0.11 13 6 -0.07 0.04 -0.13 -0.02 -0.14 0.07 -0.00 -0.01 0.09 14 6 -0.05 0.03 0.01 -0.05 0.01 0.00 -0.02 -0.03 -0.02 15 6 -0.10 0.05 0.05 0.02 0.01 -0.03 0.01 -0.03 -0.04 16 6 -0.11 0.03 0.07 0.04 0.00 -0.05 -0.00 -0.01 -0.05 17 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.01 -0.03 18 6 0.14 -0.01 -0.13 -0.18 0.00 0.06 0.10 -0.00 -0.09 19 6 0.11 0.00 -0.13 -0.16 0.01 0.04 0.08 -0.01 -0.06 20 6 -0.04 0.04 -0.01 -0.00 0.01 -0.05 -0.03 -0.02 -0.01 21 6 0.09 0.01 0.07 0.04 0.08 0.01 0.05 -0.04 -0.01 22 6 0.12 -0.01 0.08 0.11 0.08 0.04 0.17 -0.04 0.00 23 6 -0.04 -0.05 0.03 0.05 0.01 -0.04 0.01 -0.00 -0.00 24 6 0.05 -0.04 0.07 0.14 0.00 0.03 0.19 0.02 0.00 25 6 -0.02 -0.06 0.06 0.05 -0.05 0.03 0.09 0.07 -0.05 26 6 -0.05 -0.05 0.07 -0.02 -0.07 0.01 -0.01 0.08 -0.06 27 6 -0.07 -0.03 0.06 -0.11 -0.10 -0.00 -0.13 0.09 -0.10 28 6 -0.08 -0.03 0.04 -0.12 -0.10 0.00 -0.15 0.09 -0.14 29 6 -0.09 -0.05 0.03 -0.12 -0.09 0.01 -0.12 0.08 -0.14 30 6 -0.06 -0.06 0.04 -0.03 -0.07 0.03 0.00 0.06 -0.11 31 6 -0.01 0.03 0.04 -0.02 -0.01 -0.01 -0.03 -0.00 -0.07 32 1 0.36 -0.03 -0.07 -0.12 0.12 0.10 -0.17 0.02 0.09 33 1 -0.09 0.01 -0.11 0.15 -0.08 -0.05 0.04 0.01 0.11 34 1 -0.18 0.03 0.13 0.10 0.00 -0.08 -0.04 -0.01 -0.04 35 1 0.27 -0.02 -0.24 -0.27 -0.01 0.12 0.18 0.01 -0.14 36 1 0.15 0.01 0.10 0.13 0.08 -0.00 0.09 -0.05 0.01 37 1 -0.13 -0.06 0.00 -0.01 -0.01 -0.08 -0.12 0.00 -0.01 38 1 -0.03 -0.05 0.08 0.01 -0.07 0.00 0.03 0.08 -0.03 39 1 -0.07 -0.02 0.07 -0.13 -0.11 -0.01 -0.17 0.11 -0.09 40 1 -0.10 -0.05 0.01 -0.15 -0.10 0.01 -0.16 0.08 -0.18 41 1 -0.05 -0.07 0.03 -0.01 -0.06 0.04 0.04 0.04 -0.12 42 1 -0.07 0.05 -0.18 0.08 -0.18 0.15 -0.04 0.00 0.12 43 1 -0.00 0.07 -0.15 -0.12 -0.25 0.04 -0.05 0.00 0.13 13 14 15 A A A Frequencies -- 157.7824 162.6933 179.2618 Red. masses -- 7.8841 9.3057 8.8557 Frc consts -- 0.1156 0.1451 0.1677 IR Inten -- 5.9565 10.5432 2.5977 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.09 0.08 -0.00 0.10 -0.01 0.06 -0.10 0.09 2 9 -0.01 0.11 -0.17 -0.20 0.11 0.00 -0.10 -0.04 0.05 3 9 0.14 -0.09 -0.17 -0.19 -0.11 0.18 -0.12 0.26 -0.10 4 8 0.20 -0.03 -0.11 0.11 -0.07 -0.03 -0.08 0.02 -0.15 5 1 0.23 -0.17 -0.11 0.12 -0.11 -0.10 -0.09 0.11 -0.04 6 7 -0.09 -0.05 0.08 -0.07 0.00 -0.02 -0.04 0.02 -0.07 7 7 0.08 0.06 -0.10 0.05 -0.01 0.02 0.03 -0.05 0.07 8 7 0.05 0.14 -0.01 0.12 -0.02 0.02 0.14 -0.10 0.03 9 7 0.09 -0.05 0.04 -0.00 0.12 -0.03 0.01 -0.08 0.01 10 7 0.04 0.04 0.11 -0.02 0.33 -0.08 -0.11 0.00 0.08 11 6 0.00 -0.06 -0.04 -0.06 0.00 -0.01 -0.08 0.03 0.01 12 6 -0.06 0.09 0.09 0.05 -0.01 -0.00 0.10 -0.07 -0.05 13 6 0.01 0.20 -0.03 0.07 -0.02 0.01 0.08 -0.13 0.02 14 6 0.02 -0.01 -0.05 0.05 -0.06 -0.05 0.04 0.00 -0.06 15 6 -0.02 -0.04 -0.09 0.07 -0.10 -0.10 0.14 0.11 -0.11 16 6 -0.04 -0.00 -0.11 0.07 -0.06 -0.14 0.17 0.09 -0.12 17 6 -0.06 0.04 -0.09 0.01 0.01 -0.07 0.01 0.03 -0.07 18 6 -0.11 0.05 -0.00 0.09 0.00 -0.04 -0.08 0.03 -0.10 19 6 -0.06 0.00 -0.01 0.08 -0.03 -0.01 -0.07 0.05 -0.13 20 6 0.01 -0.04 -0.09 -0.01 -0.09 0.00 0.02 0.13 -0.12 21 6 -0.03 -0.10 -0.02 -0.01 0.00 -0.08 0.08 -0.07 0.00 22 6 0.03 -0.09 0.02 0.00 0.09 -0.03 0.07 -0.08 0.02 23 6 -0.02 -0.04 0.09 -0.01 0.11 -0.02 -0.10 -0.06 0.05 24 6 0.06 -0.02 0.07 -0.00 0.11 -0.02 -0.10 -0.05 0.02 25 6 0.03 0.00 0.07 -0.00 0.03 0.01 -0.10 -0.02 0.04 26 6 -0.01 0.02 0.09 0.02 -0.05 -0.04 -0.05 0.01 0.07 27 6 -0.07 0.01 0.08 0.01 -0.17 0.01 0.05 0.04 0.09 28 6 -0.08 0.01 0.08 -0.01 -0.19 0.11 0.08 0.05 0.10 29 6 -0.06 -0.00 0.07 -0.02 -0.12 0.17 0.04 0.02 0.07 30 6 -0.00 -0.00 0.08 -0.02 0.01 0.13 -0.06 -0.01 0.05 31 6 -0.04 0.03 0.09 -0.01 -0.08 0.07 0.03 0.04 0.10 32 1 0.01 -0.16 -0.09 -0.14 0.01 -0.02 -0.19 0.09 0.02 33 1 -0.12 0.15 0.18 0.08 -0.02 -0.01 0.18 -0.11 -0.11 34 1 -0.04 -0.01 -0.15 0.05 -0.07 -0.17 0.23 0.09 -0.12 35 1 -0.16 0.08 0.05 0.11 0.04 -0.04 -0.15 0.00 -0.07 36 1 -0.08 -0.10 -0.00 -0.04 0.00 -0.15 0.08 -0.07 0.03 37 1 -0.07 -0.02 0.10 -0.02 0.11 -0.03 -0.16 -0.05 0.06 38 1 0.01 0.01 0.11 0.04 -0.03 -0.12 -0.09 0.00 0.09 39 1 -0.08 0.01 0.07 0.03 -0.25 -0.06 0.08 0.05 0.10 40 1 -0.08 -0.00 0.05 -0.04 -0.14 0.27 0.07 0.03 0.05 41 1 0.01 0.01 0.09 -0.04 0.09 0.19 -0.09 -0.01 0.05 42 1 -0.13 0.24 -0.09 0.03 -0.01 0.01 0.15 -0.15 0.07 43 1 0.08 0.30 0.02 0.05 -0.00 0.04 -0.01 -0.19 0.03 16 17 18 A A A Frequencies -- 192.2820 226.3081 252.8212 Red. masses -- 7.6145 7.4664 6.9310 Frc consts -- 0.1659 0.2253 0.2610 IR Inten -- 2.2211 14.3110 1.4324 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.04 -0.01 0.00 -0.10 0.14 0.00 -0.05 0.10 2 9 0.00 -0.08 0.12 0.12 -0.07 0.02 -0.09 -0.02 0.10 3 9 -0.02 0.13 0.02 0.03 0.11 -0.04 0.05 -0.01 0.03 4 8 0.02 0.01 -0.06 -0.01 -0.05 -0.14 -0.11 0.01 0.10 5 1 0.02 0.03 -0.09 -0.00 -0.08 0.06 -0.12 0.08 -0.01 6 7 0.01 -0.01 -0.06 -0.02 0.00 0.04 0.07 -0.01 0.08 7 7 0.01 -0.02 -0.05 0.01 0.00 0.04 -0.12 0.06 -0.08 8 7 0.01 -0.02 -0.05 0.01 0.01 0.04 -0.22 0.10 -0.05 9 7 -0.18 -0.03 -0.05 0.05 0.03 -0.10 0.06 0.00 0.01 10 7 0.16 0.04 0.06 0.03 0.11 -0.14 0.00 0.00 -0.09 11 6 0.01 -0.01 -0.05 -0.01 0.00 0.04 0.06 -0.02 -0.01 12 6 0.02 -0.02 -0.06 -0.01 0.00 0.04 -0.12 0.07 0.05 13 6 0.04 -0.02 -0.03 -0.03 -0.00 0.01 -0.08 0.05 -0.00 14 6 0.04 0.00 -0.01 -0.02 -0.05 -0.03 -0.05 0.01 0.03 15 6 0.09 0.06 -0.00 -0.08 0.07 0.09 0.15 -0.01 -0.09 16 6 0.12 0.04 0.01 -0.16 0.07 0.15 0.33 -0.03 -0.18 17 6 0.05 -0.01 0.03 -0.04 0.02 0.07 0.12 -0.02 -0.05 18 6 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.01 0.06 19 6 0.01 0.02 -0.01 -0.00 0.03 -0.01 0.02 -0.01 0.02 20 6 0.05 0.07 0.01 -0.03 0.07 0.04 0.11 -0.01 -0.04 21 6 -0.11 -0.04 -0.04 0.02 -0.12 -0.03 -0.07 -0.00 0.02 22 6 -0.25 -0.05 -0.07 0.04 -0.10 -0.03 0.04 -0.04 0.02 23 6 0.27 0.02 0.08 -0.07 0.08 0.10 -0.06 0.01 0.07 24 6 0.15 0.01 0.04 -0.01 0.13 -0.05 -0.00 0.03 0.01 25 6 0.18 0.03 0.05 0.01 0.16 -0.09 -0.02 0.05 -0.03 26 6 0.09 0.02 0.04 0.05 0.04 -0.19 -0.00 0.00 -0.08 27 6 -0.12 -0.01 0.00 0.03 -0.13 -0.15 0.02 -0.05 -0.07 28 6 -0.20 -0.02 -0.01 0.01 -0.16 -0.04 0.04 -0.05 -0.05 29 6 -0.10 -0.01 0.01 -0.01 -0.03 0.07 0.01 -0.00 -0.01 30 6 0.10 0.01 0.05 -0.00 0.14 0.01 -0.02 0.04 -0.03 31 6 -0.11 -0.01 0.01 0.01 -0.15 -0.05 0.03 -0.06 -0.06 32 1 -0.00 0.00 -0.05 -0.01 -0.00 0.04 0.19 -0.08 -0.02 33 1 0.03 -0.03 -0.07 -0.02 0.01 0.04 -0.19 0.11 0.11 34 1 0.15 0.04 0.02 -0.19 0.07 0.19 0.42 -0.03 -0.22 35 1 -0.06 -0.02 0.05 0.09 -0.00 -0.07 -0.19 -0.00 0.17 36 1 -0.11 -0.04 -0.02 0.03 -0.12 -0.01 -0.14 -0.01 0.05 37 1 0.52 0.04 0.15 -0.14 0.14 0.16 -0.13 0.03 0.09 38 1 0.13 0.02 0.06 0.09 0.07 -0.31 0.01 0.01 -0.13 39 1 -0.20 -0.03 -0.02 0.06 -0.22 -0.22 0.03 -0.06 -0.08 40 1 -0.15 -0.02 -0.00 -0.03 -0.06 0.21 0.00 -0.01 0.05 41 1 0.17 0.03 0.07 -0.02 0.23 0.08 -0.03 0.06 -0.02 42 1 0.06 -0.02 -0.04 -0.08 0.01 0.02 -0.12 0.06 0.01 43 1 0.06 -0.03 -0.04 -0.04 0.02 0.04 0.01 0.05 -0.08 19 20 21 A A A Frequencies -- 276.9071 284.1692 292.6832 Red. masses -- 9.9309 5.8793 6.7100 Frc consts -- 0.4487 0.2797 0.3387 IR Inten -- 0.8007 3.9883 2.6272 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.01 0.17 -0.13 -0.04 0.04 -0.06 0.05 -0.02 2 9 -0.09 0.18 -0.15 -0.01 0.02 -0.04 -0.00 0.04 0.00 3 9 -0.08 0.07 -0.12 -0.01 -0.04 -0.00 -0.01 0.13 -0.06 4 8 0.15 0.04 0.37 -0.12 0.04 0.10 0.32 -0.10 -0.05 5 1 0.16 -0.02 0.29 -0.15 0.17 -0.00 0.37 -0.36 -0.09 6 7 0.02 0.02 -0.09 -0.04 -0.01 -0.01 0.08 0.03 -0.01 7 7 0.00 -0.06 0.05 0.09 0.03 -0.06 -0.15 -0.07 0.12 8 7 0.03 -0.11 0.00 0.13 0.05 -0.01 -0.21 -0.13 0.02 9 7 -0.15 -0.00 0.05 0.02 -0.00 0.01 0.10 0.04 0.04 10 7 0.11 -0.05 -0.14 -0.11 -0.02 -0.07 -0.08 -0.02 -0.03 11 6 -0.01 0.03 0.00 -0.02 -0.02 -0.05 0.03 0.04 0.09 12 6 0.05 -0.08 -0.09 0.06 0.04 0.02 -0.10 -0.09 -0.05 13 6 0.09 -0.01 0.01 0.04 0.01 -0.01 -0.03 -0.01 0.03 14 6 0.08 0.07 0.12 0.02 0.03 0.02 0.01 -0.05 0.02 15 6 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 0.02 -0.00 0.02 16 6 -0.03 -0.02 -0.04 -0.03 -0.01 -0.00 0.01 0.02 0.01 17 6 -0.03 0.01 -0.06 -0.02 -0.01 -0.01 0.01 0.02 0.00 18 6 -0.03 0.01 -0.07 -0.00 -0.01 -0.01 0.00 0.02 -0.01 19 6 -0.05 -0.01 -0.06 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 20 6 -0.04 -0.02 -0.06 -0.02 -0.01 -0.01 0.01 0.02 0.01 21 6 0.07 0.08 0.12 0.10 0.02 0.05 -0.10 -0.04 -0.03 22 6 -0.06 0.01 0.08 -0.04 -0.02 0.00 0.00 0.03 0.02 23 6 -0.09 -0.00 0.12 0.30 0.03 0.12 0.13 0.03 0.02 24 6 -0.08 0.00 0.05 0.12 0.02 0.04 0.10 0.02 0.03 25 6 0.06 -0.00 0.02 -0.09 0.01 -0.02 -0.05 -0.02 -0.00 26 6 0.11 -0.04 -0.02 -0.16 -0.02 -0.06 -0.12 -0.03 -0.02 27 6 0.01 -0.05 -0.06 0.01 -0.02 -0.03 -0.01 -0.00 -0.00 28 6 -0.08 -0.06 -0.15 0.19 -0.00 0.01 0.13 0.02 0.01 29 6 0.02 -0.01 -0.09 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 30 6 0.12 0.00 -0.05 -0.17 -0.00 -0.05 -0.12 -0.03 -0.03 31 6 -0.06 -0.06 -0.17 0.17 -0.01 -0.00 0.12 0.02 0.00 32 1 -0.04 0.10 0.03 -0.08 -0.06 -0.08 0.12 0.13 0.16 33 1 0.09 -0.12 -0.16 0.09 0.06 0.06 -0.14 -0.14 -0.15 34 1 -0.06 -0.02 -0.01 -0.03 -0.01 -0.00 0.01 0.02 0.00 35 1 -0.02 -0.01 -0.08 0.01 -0.01 -0.03 -0.00 0.01 -0.00 36 1 0.05 0.08 0.17 0.25 0.02 0.13 -0.15 -0.03 -0.12 37 1 -0.09 0.02 0.15 0.50 0.05 0.18 0.17 0.02 0.02 38 1 0.18 -0.02 -0.04 -0.27 -0.03 -0.10 -0.20 -0.04 -0.03 39 1 -0.01 -0.02 -0.03 0.00 -0.03 -0.03 -0.02 0.01 0.01 40 1 0.01 -0.02 -0.05 0.00 -0.01 0.02 -0.01 -0.00 -0.02 41 1 0.18 -0.04 -0.08 -0.25 -0.01 -0.06 -0.18 -0.05 -0.06 42 1 0.15 -0.01 -0.10 0.03 0.00 0.04 -0.03 0.02 -0.14 43 1 0.08 0.01 0.04 0.03 -0.01 -0.02 0.01 0.07 0.06 22 23 24 A A A Frequencies -- 316.2906 342.0808 356.2286 Red. masses -- 10.0133 7.8214 4.6423 Frc consts -- 0.5902 0.5393 0.3471 IR Inten -- 2.8309 12.9740 14.5211 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.20 -0.18 0.01 0.05 -0.07 -0.02 0.02 0.01 2 9 -0.02 0.07 -0.05 -0.04 0.15 -0.07 -0.03 -0.00 -0.02 3 9 -0.02 -0.00 -0.03 -0.05 0.30 -0.12 0.00 -0.11 0.01 4 8 0.04 0.07 0.30 -0.10 -0.25 0.06 0.02 0.07 -0.21 5 1 0.04 0.11 0.01 -0.11 -0.18 0.07 0.02 0.10 -0.14 6 7 0.05 0.02 0.02 -0.02 -0.02 0.10 0.04 0.01 0.07 7 7 -0.09 -0.02 0.07 0.00 0.09 -0.08 -0.10 0.00 0.06 8 7 -0.12 -0.05 0.02 -0.02 0.15 -0.02 -0.13 -0.00 0.02 9 7 0.02 -0.13 -0.18 -0.06 0.03 -0.02 -0.12 0.00 -0.01 10 7 -0.04 0.12 0.16 0.01 0.00 0.03 0.03 -0.00 -0.01 11 6 0.02 0.03 0.06 0.02 -0.04 -0.02 0.03 0.01 0.08 12 6 -0.06 -0.04 -0.01 -0.05 0.11 0.11 -0.10 -0.00 0.05 13 6 0.02 0.02 0.02 -0.03 -0.10 0.01 0.04 -0.02 0.02 14 6 0.05 0.09 0.05 0.02 -0.25 0.03 0.08 0.03 0.01 15 6 -0.00 -0.00 0.00 0.04 -0.08 0.07 -0.01 0.02 -0.00 16 6 -0.01 -0.03 0.01 0.01 -0.06 0.04 0.02 -0.00 -0.03 17 6 -0.00 -0.01 0.00 0.02 -0.04 0.02 -0.00 -0.01 -0.03 18 6 0.01 -0.01 -0.01 0.05 -0.06 0.03 -0.00 -0.00 -0.05 19 6 -0.01 0.01 -0.02 0.01 -0.12 0.05 -0.04 0.01 -0.02 20 6 -0.02 -0.00 -0.02 0.04 -0.05 0.06 -0.05 -0.00 -0.02 21 6 0.10 0.06 0.01 0.18 -0.10 -0.01 0.33 -0.01 0.10 22 6 0.05 -0.14 -0.15 -0.01 0.02 0.00 -0.01 0.01 0.02 23 6 0.07 -0.06 -0.13 0.04 0.02 -0.05 0.08 0.01 0.03 24 6 0.03 -0.03 -0.12 -0.03 0.00 -0.03 -0.06 0.00 0.00 25 6 0.00 0.14 -0.11 -0.00 -0.02 -0.00 -0.02 -0.00 0.01 26 6 0.00 0.16 -0.10 0.02 -0.00 0.02 0.03 -0.00 0.01 27 6 0.01 0.03 -0.03 0.01 0.01 0.01 0.02 -0.00 0.00 28 6 -0.04 -0.00 0.15 -0.03 0.01 0.01 -0.03 -0.01 -0.02 29 6 -0.04 0.02 0.16 0.01 -0.00 -0.00 0.02 0.00 -0.00 30 6 -0.03 0.14 0.08 0.02 -0.02 0.01 0.03 0.00 0.00 31 6 -0.04 -0.03 0.20 -0.03 0.02 0.01 -0.04 -0.01 -0.03 32 1 0.07 0.07 0.10 0.06 -0.14 -0.06 0.10 0.02 0.09 33 1 -0.08 -0.06 -0.05 -0.09 0.18 0.21 -0.15 0.01 0.05 34 1 -0.01 -0.03 0.02 0.00 -0.06 0.05 0.04 0.00 -0.06 35 1 0.01 -0.04 -0.03 0.06 -0.05 0.03 0.02 -0.01 -0.07 36 1 0.14 0.04 0.18 0.43 -0.08 -0.12 0.70 0.00 0.18 37 1 0.12 -0.05 -0.09 0.10 0.01 -0.05 0.22 0.02 0.05 38 1 0.01 0.17 -0.14 0.02 -0.01 0.03 0.05 -0.00 0.01 39 1 0.05 -0.09 -0.14 0.01 0.02 0.02 0.04 0.01 0.01 40 1 -0.04 0.02 0.19 0.02 0.00 -0.02 0.03 0.01 0.00 41 1 -0.06 0.28 0.19 0.04 -0.02 0.01 0.06 -0.00 0.00 42 1 0.09 0.01 -0.06 -0.18 -0.09 0.20 0.13 -0.05 0.05 43 1 0.01 0.02 0.02 0.10 -0.12 -0.11 0.01 -0.10 -0.05 25 26 27 A A A Frequencies -- 376.8993 398.3567 404.3746 Red. masses -- 8.1323 4.0557 2.9564 Frc consts -- 0.6806 0.3792 0.2848 IR Inten -- 1.7775 17.6612 0.0156 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.10 -0.03 -0.16 0.07 -0.12 0.09 0.00 -0.01 0.00 3 9 -0.10 0.05 0.18 -0.05 -0.08 -0.00 0.00 0.00 0.00 4 8 -0.00 0.01 0.00 0.09 -0.09 0.15 -0.00 -0.01 0.01 5 1 -0.01 0.03 0.04 0.10 -0.15 -0.14 -0.00 -0.01 0.00 6 7 0.02 0.00 0.01 0.00 -0.02 0.05 -0.00 0.00 -0.00 7 7 -0.04 0.00 0.00 -0.01 0.05 -0.06 0.00 -0.00 0.00 8 7 -0.04 0.00 -0.00 -0.03 0.08 -0.02 0.00 -0.00 0.00 9 7 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 0.01 0.02 -0.03 -0.02 -0.00 0.00 0.00 12 6 -0.02 0.00 0.01 -0.03 0.06 0.05 0.00 -0.00 -0.00 13 6 0.01 0.00 0.01 0.05 -0.16 0.04 -0.01 0.01 -0.00 14 6 0.02 0.00 0.00 0.02 -0.05 0.00 -0.00 -0.01 -0.00 15 6 0.11 0.02 -0.09 0.02 0.00 -0.04 -0.00 -0.00 -0.00 16 6 -0.10 0.02 0.04 -0.06 0.13 -0.03 0.00 0.00 -0.00 17 6 -0.25 -0.02 0.09 -0.04 0.15 -0.03 0.00 0.00 -0.00 18 6 -0.30 -0.02 0.19 -0.04 0.16 -0.10 -0.00 0.01 -0.00 19 6 0.32 -0.07 -0.20 -0.04 0.10 -0.04 0.00 0.00 0.00 20 6 0.31 -0.01 -0.16 -0.02 0.01 -0.08 0.00 -0.00 -0.00 21 6 0.04 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 23 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 24 6 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 25 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 26 6 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.20 -0.03 -0.04 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.20 0.03 0.04 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.20 -0.03 -0.04 30 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.21 0.03 0.04 31 6 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.00 0.01 0.05 -0.09 -0.04 -0.01 0.00 0.00 33 1 -0.03 0.00 0.01 -0.06 0.11 0.12 0.01 -0.01 -0.01 34 1 -0.09 0.01 0.08 -0.16 0.13 -0.11 0.00 0.00 -0.01 35 1 -0.49 0.06 0.37 0.00 0.19 -0.12 -0.00 0.01 0.00 36 1 0.08 -0.00 0.02 0.01 -0.02 -0.04 0.01 -0.00 -0.00 37 1 0.03 0.01 0.01 0.00 0.01 -0.00 0.03 -0.00 0.00 38 1 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.46 -0.06 -0.09 39 1 0.01 0.01 0.01 0.00 0.01 0.01 0.42 0.05 0.08 40 1 0.01 -0.00 -0.01 0.00 -0.00 -0.02 -0.45 -0.06 -0.09 41 1 0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.43 0.06 0.08 42 1 0.01 0.01 -0.00 0.26 -0.28 0.37 -0.03 0.02 -0.03 43 1 0.03 0.00 -0.01 -0.08 -0.49 -0.17 0.01 0.04 0.01 28 29 30 A A A Frequencies -- 409.1877 448.7655 450.0770 Red. masses -- 2.6008 6.7379 7.7732 Frc consts -- 0.2566 0.7995 0.9277 IR Inten -- 1.5749 86.0608 127.9774 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.02 0.06 -0.08 0.01 -0.04 0.05 2 9 0.02 -0.08 0.06 -0.09 -0.11 -0.10 -0.15 -0.18 -0.17 3 9 0.01 -0.01 0.00 0.11 0.07 0.09 0.18 0.10 0.19 4 8 -0.03 -0.10 0.08 0.07 -0.01 -0.02 0.02 0.02 0.07 5 1 -0.03 -0.10 -0.01 0.09 -0.14 -0.12 0.03 -0.02 0.47 6 7 -0.01 0.02 -0.02 -0.02 -0.01 -0.02 0.00 0.00 0.02 7 7 0.02 -0.03 0.05 0.05 0.00 -0.03 -0.02 0.00 0.02 8 7 0.03 -0.05 0.02 0.03 0.01 -0.01 -0.01 0.00 0.00 9 7 -0.03 0.01 -0.01 0.02 -0.11 0.17 -0.02 0.06 -0.12 10 7 0.01 0.00 0.01 0.06 0.03 -0.05 -0.05 -0.01 0.04 11 6 -0.02 0.02 0.02 -0.01 -0.01 -0.04 0.00 0.00 0.02 12 6 0.03 -0.04 -0.02 0.04 0.01 -0.01 -0.02 0.00 0.02 13 6 -0.10 0.14 -0.05 -0.02 -0.05 0.02 0.00 -0.01 -0.01 14 6 -0.04 -0.08 -0.01 -0.06 0.00 0.06 0.02 0.02 -0.03 15 6 -0.03 -0.02 -0.00 -0.06 0.04 0.04 -0.00 0.09 -0.04 16 6 0.02 0.06 -0.07 0.01 0.09 -0.09 -0.07 0.12 -0.08 17 6 -0.01 0.08 -0.04 -0.06 -0.02 -0.14 -0.09 -0.06 -0.22 18 6 -0.03 0.09 -0.02 -0.03 0.00 -0.03 0.04 -0.02 -0.07 19 6 0.03 0.02 -0.00 0.02 -0.11 0.03 -0.08 -0.12 0.13 20 6 0.01 -0.01 -0.01 0.02 0.05 0.13 0.06 0.10 0.19 21 6 0.10 -0.04 0.01 -0.06 -0.00 0.10 0.06 0.02 -0.06 22 6 0.01 0.00 0.00 0.03 0.01 0.13 -0.02 0.00 -0.09 23 6 0.03 0.01 -0.01 0.10 -0.15 0.02 -0.07 0.09 -0.00 24 6 -0.03 0.00 -0.01 -0.05 -0.15 0.09 0.04 0.09 -0.06 25 6 -0.03 -0.01 -0.00 -0.16 0.11 -0.03 0.13 -0.07 0.01 26 6 0.02 -0.00 0.01 0.00 0.11 -0.07 -0.00 -0.06 0.03 27 6 0.00 0.00 0.00 0.09 0.01 -0.04 -0.07 -0.01 0.01 28 6 -0.02 0.00 -0.00 -0.05 -0.03 -0.03 0.04 0.02 0.03 29 6 0.03 0.00 0.00 0.06 0.08 0.07 -0.05 -0.06 -0.05 30 6 -0.00 -0.01 -0.00 -0.02 0.16 0.00 0.02 -0.11 -0.01 31 6 -0.03 0.00 -0.00 -0.12 -0.13 -0.03 0.10 0.09 0.03 32 1 -0.05 0.06 0.03 -0.03 -0.02 -0.05 0.02 0.00 0.02 33 1 0.06 -0.07 -0.07 0.06 0.01 0.00 -0.03 0.01 0.02 34 1 -0.00 0.06 -0.13 0.08 0.08 -0.07 -0.05 0.11 0.09 35 1 -0.03 0.14 0.01 0.02 0.15 0.02 0.17 0.18 -0.04 36 1 0.26 -0.03 0.00 -0.09 0.00 0.08 0.12 0.02 -0.01 37 1 0.08 0.01 0.00 0.19 -0.24 -0.10 -0.13 0.15 0.07 38 1 0.05 0.00 0.02 0.11 0.14 -0.16 -0.09 -0.08 0.09 39 1 0.01 0.01 0.01 0.22 -0.01 -0.04 -0.18 -0.00 0.01 40 1 0.07 0.01 0.00 0.17 0.08 0.20 -0.15 -0.06 -0.14 41 1 0.00 -0.01 -0.00 0.06 0.22 0.06 -0.06 -0.14 -0.04 42 1 -0.42 0.28 -0.37 0.09 -0.11 0.15 0.05 -0.03 0.02 43 1 0.10 0.53 0.17 -0.11 -0.19 -0.04 -0.03 -0.05 -0.02 31 32 33 A A A Frequencies -- 458.9060 483.8146 496.7612 Red. masses -- 5.5122 5.0792 1.1573 Frc consts -- 0.6839 0.7005 0.1683 IR Inten -- 0.8529 15.3977 32.7033 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.04 -0.04 0.00 -0.03 0.01 -0.01 0.00 -0.00 2 9 0.00 -0.00 0.01 -0.02 0.01 -0.00 0.00 0.01 0.02 3 9 -0.01 -0.02 -0.02 0.04 -0.00 -0.03 -0.01 -0.03 0.00 4 8 0.00 -0.03 -0.03 0.06 -0.00 0.03 0.02 -0.01 -0.02 5 1 0.00 -0.05 0.05 0.09 -0.11 -0.32 0.03 -0.13 0.97 6 7 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 7 7 0.02 -0.00 -0.01 0.04 0.01 -0.00 0.01 0.00 -0.00 8 7 0.01 0.00 -0.00 0.03 0.01 0.00 0.00 0.01 -0.00 9 7 -0.09 -0.07 0.08 0.01 0.05 -0.06 0.00 -0.01 -0.00 10 7 -0.10 -0.00 -0.06 -0.00 -0.00 0.03 0.00 0.01 0.01 11 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 12 6 0.02 0.00 -0.00 0.03 0.01 0.01 0.01 0.01 0.01 13 6 -0.01 -0.00 0.00 -0.06 -0.06 -0.01 -0.02 -0.02 -0.00 14 6 -0.00 -0.03 0.05 -0.06 0.02 -0.01 -0.01 -0.01 0.00 15 6 -0.05 -0.01 0.05 -0.25 0.05 0.16 -0.02 0.02 -0.00 16 6 0.04 0.02 -0.04 0.16 -0.01 -0.08 0.02 -0.00 -0.00 17 6 0.01 0.03 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.01 18 6 -0.05 0.03 -0.00 -0.10 -0.02 0.09 -0.03 0.00 0.00 19 6 0.05 -0.01 -0.05 0.25 0.01 -0.18 0.00 0.02 -0.03 20 6 -0.03 -0.01 -0.00 -0.21 0.06 0.13 -0.01 0.02 -0.02 21 6 0.06 -0.02 0.09 0.02 -0.00 0.00 0.01 0.00 -0.01 22 6 -0.12 -0.01 0.05 0.00 -0.01 -0.03 0.00 0.01 -0.00 23 6 -0.13 -0.10 -0.04 0.00 0.07 -0.01 0.01 -0.01 0.00 24 6 0.06 -0.08 0.08 0.00 0.07 -0.05 0.01 -0.01 -0.01 25 6 0.27 0.11 0.06 -0.00 -0.04 -0.01 -0.01 -0.00 -0.02 26 6 0.02 0.06 -0.03 -0.00 -0.03 0.01 -0.00 0.01 -0.01 27 6 -0.16 -0.02 -0.06 0.01 0.00 0.01 0.01 0.00 -0.01 28 6 0.10 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 29 6 -0.17 0.03 -0.00 0.01 -0.03 -0.02 0.01 -0.00 -0.00 30 6 -0.00 0.10 0.01 0.01 -0.06 -0.00 -0.00 -0.00 -0.01 31 6 0.26 -0.04 0.04 -0.02 0.05 0.01 -0.02 -0.00 0.01 32 1 -0.01 -0.00 -0.01 -0.03 -0.02 -0.02 -0.00 -0.01 -0.00 33 1 0.03 0.00 -0.00 0.06 0.01 0.02 0.01 0.01 0.01 34 1 0.06 0.02 -0.08 0.44 -0.02 -0.22 0.00 0.00 0.10 35 1 -0.10 0.05 0.04 -0.22 -0.02 0.17 -0.10 -0.02 0.04 36 1 0.18 -0.01 0.09 0.07 -0.00 0.04 0.00 0.01 -0.03 37 1 -0.19 -0.17 -0.14 -0.01 0.12 0.05 0.03 -0.02 -0.00 38 1 -0.14 0.05 -0.13 0.00 -0.04 0.05 0.00 0.01 -0.01 39 1 -0.40 -0.07 -0.12 0.02 0.01 0.02 0.02 -0.00 -0.01 40 1 -0.43 -0.02 0.02 0.03 -0.02 -0.06 0.02 -0.00 -0.00 41 1 -0.20 0.10 -0.01 0.02 -0.07 -0.01 0.00 0.01 -0.00 42 1 -0.04 0.01 -0.01 0.10 -0.13 0.15 -0.02 -0.02 0.02 43 1 0.03 0.02 0.00 -0.21 -0.23 -0.06 -0.03 -0.03 -0.01 34 35 36 A A A Frequencies -- 537.7770 542.9279 556.8456 Red. masses -- 5.8661 7.0748 6.7925 Frc consts -- 0.9995 1.2287 1.2409 IR Inten -- 484.1369 38.3161 6.0230 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 -0.05 -0.03 0.15 0.12 -0.08 -0.03 -0.01 2 9 -0.04 0.03 -0.05 -0.02 0.02 -0.02 0.02 -0.00 0.03 3 9 0.06 -0.04 0.10 0.03 -0.02 0.05 -0.01 0.03 -0.00 4 8 0.06 -0.09 0.08 0.02 -0.04 0.04 0.05 0.02 -0.01 5 1 0.10 -0.26 -0.22 0.03 -0.09 -0.44 0.09 -0.14 -0.06 6 7 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 7 7 0.04 0.00 -0.00 0.02 0.00 -0.00 0.03 0.00 -0.00 8 7 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.02 0.00 0.01 0.01 -0.06 0.03 -0.17 -0.01 -0.03 10 7 0.03 -0.04 -0.11 -0.06 0.10 0.23 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.03 0.00 0.01 0.02 0.00 -0.00 0.03 0.00 0.00 13 6 -0.13 -0.03 -0.03 -0.06 -0.01 -0.01 -0.13 -0.03 -0.02 14 6 -0.11 -0.03 -0.06 -0.05 -0.02 -0.02 -0.11 0.04 -0.05 15 6 -0.01 0.16 -0.08 -0.00 0.08 -0.03 -0.03 -0.02 -0.03 16 6 0.02 -0.06 0.08 0.00 -0.03 0.05 -0.00 -0.04 -0.02 17 6 0.07 -0.14 0.02 0.03 -0.07 0.01 0.00 -0.00 0.02 18 6 0.04 -0.14 0.04 0.02 -0.07 0.01 0.03 -0.00 0.04 19 6 -0.13 0.28 -0.06 -0.07 0.12 -0.03 -0.01 0.00 0.06 20 6 0.05 0.20 -0.14 0.03 0.09 -0.07 0.07 -0.03 -0.03 21 6 0.05 -0.06 -0.00 0.02 -0.04 0.01 0.01 0.08 -0.00 22 6 -0.05 -0.03 -0.01 -0.04 -0.02 0.02 0.43 0.06 0.09 23 6 -0.01 0.03 -0.04 -0.01 -0.13 0.06 0.11 0.00 0.03 24 6 -0.02 0.04 0.04 0.01 -0.11 -0.06 -0.17 -0.01 -0.04 25 6 -0.02 0.03 0.10 0.05 -0.06 -0.20 -0.02 -0.01 -0.01 26 6 -0.01 -0.01 0.09 0.04 0.03 -0.20 0.11 0.01 0.02 27 6 -0.02 -0.02 0.08 0.02 0.05 -0.19 -0.10 -0.01 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.03 0.07 -0.13 -0.02 -0.02 29 6 -0.02 0.06 0.05 0.03 -0.11 -0.11 -0.09 -0.02 -0.02 30 6 -0.02 0.05 0.07 0.05 -0.09 -0.15 0.11 0.01 0.02 31 6 0.02 -0.02 -0.10 -0.03 0.01 0.23 0.28 0.05 0.06 32 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 33 1 0.07 0.01 0.01 0.03 -0.00 0.00 0.06 0.00 0.01 34 1 0.06 -0.06 0.30 0.03 -0.03 0.12 -0.03 -0.04 -0.01 35 1 -0.06 -0.37 -0.03 -0.03 -0.18 -0.02 0.07 0.00 0.02 36 1 0.31 -0.06 0.05 0.16 -0.04 0.05 -0.31 0.07 -0.08 37 1 0.06 0.03 -0.03 0.02 -0.16 0.01 0.24 0.02 0.07 38 1 -0.02 -0.01 0.06 0.03 0.02 -0.13 0.28 0.04 0.06 39 1 -0.04 0.04 0.13 0.06 -0.09 -0.30 -0.01 -0.00 -0.01 40 1 -0.04 0.04 0.12 0.05 -0.08 -0.27 0.01 -0.00 -0.00 41 1 -0.02 0.03 0.04 0.03 -0.04 -0.10 0.27 0.03 0.05 42 1 -0.14 -0.04 0.04 -0.06 -0.01 0.01 -0.02 -0.09 0.10 43 1 -0.19 -0.06 -0.01 -0.07 -0.01 -0.00 -0.28 -0.16 -0.03 37 38 39 A A A Frequencies -- 563.9997 573.4869 578.6125 Red. masses -- 3.9802 7.1683 3.6877 Frc consts -- 0.7460 1.3890 0.7274 IR Inten -- 54.4803 6.0723 38.7273 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 0.01 -0.00 0.04 -0.00 0.02 0.01 -0.00 2 9 -0.01 -0.01 0.06 -0.01 0.01 -0.00 -0.02 0.00 -0.00 3 9 -0.06 0.04 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.01 4 8 0.07 0.06 -0.04 -0.01 -0.00 0.00 -0.03 -0.00 0.00 5 1 0.11 -0.12 -0.22 -0.01 0.02 -0.01 -0.04 0.08 -0.02 6 7 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 7 7 0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.02 0.04 0.01 0.02 -0.04 0.00 0.11 0.02 0.01 10 7 0.02 0.01 0.02 -0.01 -0.14 0.06 -0.09 -0.00 -0.03 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.13 -0.03 -0.00 0.02 0.01 0.01 0.07 0.01 0.02 14 6 -0.11 0.06 0.01 0.01 -0.00 0.02 0.06 -0.02 0.03 15 6 -0.09 -0.06 0.04 -0.00 0.01 0.02 -0.01 0.01 0.04 16 6 -0.08 -0.01 -0.00 -0.01 0.01 0.01 -0.03 0.03 0.03 17 6 0.22 0.02 -0.14 0.03 -0.00 -0.02 0.10 -0.00 -0.08 18 6 -0.01 0.04 0.06 -0.02 -0.00 -0.01 -0.04 0.00 -0.01 19 6 -0.01 -0.07 0.09 -0.01 -0.01 -0.01 0.00 -0.02 -0.03 20 6 0.18 -0.09 -0.08 0.01 0.00 -0.01 -0.01 0.01 -0.00 21 6 0.04 0.09 0.06 -0.01 -0.03 0.01 -0.02 -0.04 -0.00 22 6 -0.10 0.04 -0.01 -0.01 -0.04 0.00 -0.16 -0.03 -0.03 23 6 -0.02 0.03 -0.01 0.00 -0.03 0.02 0.00 0.02 -0.00 24 6 0.02 0.03 -0.01 -0.00 -0.02 0.00 0.02 0.01 0.00 25 6 0.02 -0.01 -0.01 -0.03 0.12 -0.06 -0.16 -0.03 -0.02 26 6 -0.02 -0.01 -0.02 -0.00 0.13 -0.02 0.04 -0.01 0.01 27 6 0.02 0.00 -0.01 -0.00 -0.21 0.13 -0.02 0.02 -0.01 28 6 0.03 0.01 0.01 -0.02 -0.17 0.06 -0.22 -0.01 -0.05 29 6 0.02 -0.01 -0.01 0.02 -0.26 0.03 -0.03 0.02 -0.00 30 6 -0.02 -0.02 -0.01 0.01 0.10 -0.08 0.05 -0.00 0.02 31 6 -0.06 0.01 0.00 0.01 0.52 -0.18 0.25 -0.01 0.06 32 1 -0.04 -0.01 -0.02 0.00 0.00 -0.00 0.01 0.00 0.00 33 1 0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 34 1 -0.38 -0.00 0.08 -0.04 0.02 0.03 -0.12 0.03 0.08 35 1 -0.34 0.11 0.33 -0.07 -0.00 0.03 -0.21 0.01 0.12 36 1 0.28 0.09 0.14 -0.02 -0.03 0.03 0.10 -0.04 0.03 37 1 -0.03 0.06 0.03 0.01 -0.07 -0.03 -0.06 0.02 -0.01 38 1 -0.07 -0.02 -0.02 0.08 0.17 -0.21 0.42 0.04 0.11 39 1 -0.01 -0.01 -0.03 0.09 -0.36 0.01 0.35 0.08 0.08 40 1 -0.02 -0.01 -0.03 0.03 -0.29 0.23 0.33 0.07 0.05 41 1 -0.07 -0.02 -0.02 0.01 0.27 0.06 0.42 0.03 0.08 42 1 0.03 -0.10 0.13 0.01 0.01 -0.01 0.03 0.04 -0.04 43 1 -0.28 -0.18 -0.03 0.04 0.02 0.01 0.14 0.07 0.02 40 41 42 A A A Frequencies -- 586.9504 599.1310 632.7042 Red. masses -- 3.7299 7.8013 8.8516 Frc consts -- 0.7571 1.6499 2.0877 IR Inten -- 55.4135 52.6300 594.7378 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 -0.01 -0.02 0.12 0.09 0.01 -0.20 -0.02 2 9 -0.05 0.00 -0.01 0.00 -0.10 0.02 -0.07 -0.13 -0.09 3 9 -0.00 -0.03 0.02 -0.03 0.09 -0.07 -0.02 0.02 -0.05 4 8 -0.06 -0.03 0.03 0.01 0.06 0.06 -0.04 -0.10 -0.05 5 1 -0.09 0.17 -0.18 0.01 0.05 0.14 -0.07 0.03 0.01 6 7 0.02 0.01 0.02 0.01 0.01 0.05 0.05 -0.00 -0.00 7 7 -0.05 0.00 0.01 -0.05 0.01 0.04 -0.08 0.00 -0.03 8 7 0.01 -0.00 -0.00 0.04 -0.00 -0.00 0.07 0.00 0.02 9 7 -0.06 -0.04 -0.05 0.06 -0.19 -0.06 -0.07 0.16 0.20 10 7 0.03 0.00 -0.02 0.01 -0.02 -0.07 -0.01 0.01 0.07 11 6 0.01 0.01 0.02 0.00 0.01 0.05 0.02 -0.00 -0.01 12 6 -0.04 -0.00 0.00 -0.05 -0.01 0.03 -0.08 0.01 -0.02 13 6 0.12 0.02 -0.00 0.00 -0.02 -0.10 0.14 0.01 0.06 14 6 0.10 -0.03 -0.00 0.01 0.05 -0.21 0.07 -0.08 0.04 15 6 -0.04 0.03 0.08 -0.06 -0.08 -0.16 0.02 -0.04 -0.07 16 6 -0.07 0.05 0.07 -0.11 -0.15 -0.10 -0.08 -0.09 -0.03 17 6 0.23 -0.03 -0.17 0.02 -0.01 -0.04 0.02 -0.05 -0.08 18 6 -0.08 -0.01 0.02 0.11 0.05 0.22 0.08 0.04 0.19 19 6 0.02 0.01 -0.06 0.17 0.16 0.11 0.12 0.34 0.03 20 6 -0.02 0.04 -0.01 -0.08 -0.04 0.09 -0.11 0.05 0.02 21 6 -0.03 -0.07 -0.05 0.08 0.07 -0.20 -0.05 0.11 0.04 22 6 0.19 -0.06 0.02 -0.05 -0.01 -0.19 -0.02 0.27 0.16 23 6 0.02 -0.00 0.02 -0.02 -0.14 0.07 0.02 -0.00 -0.07 24 6 -0.03 -0.01 -0.00 0.01 -0.11 0.03 0.00 0.01 0.04 25 6 0.05 0.00 0.03 -0.02 0.03 0.03 0.01 0.01 -0.03 26 6 -0.00 -0.01 0.02 -0.02 0.04 0.08 0.01 0.01 -0.08 27 6 -0.01 0.01 0.01 -0.01 -0.01 0.09 0.02 -0.01 -0.07 28 6 0.06 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.01 29 6 -0.01 0.02 0.01 -0.01 0.03 0.03 0.01 -0.04 -0.04 30 6 -0.01 -0.00 0.01 -0.01 0.05 0.02 0.01 0.01 -0.06 31 6 -0.05 -0.04 -0.02 0.03 -0.06 -0.04 -0.02 0.06 0.04 32 1 0.03 0.01 0.02 0.03 0.01 0.05 0.03 -0.00 -0.01 33 1 -0.10 0.00 0.00 -0.13 0.01 0.04 -0.22 0.01 -0.05 34 1 -0.27 0.05 0.19 -0.16 -0.15 -0.10 -0.15 -0.09 0.03 35 1 -0.46 -0.02 0.28 0.06 0.13 0.30 0.02 0.04 0.22 36 1 -0.35 -0.09 -0.11 0.27 0.08 -0.11 -0.03 0.14 -0.22 37 1 0.01 -0.02 -0.01 0.04 -0.23 -0.04 -0.04 0.06 0.01 38 1 -0.13 -0.02 0.01 0.01 0.05 0.05 0.02 0.02 -0.11 39 1 -0.14 0.01 0.01 0.01 0.03 0.11 0.03 -0.07 -0.12 40 1 -0.12 0.01 -0.01 0.01 0.02 0.10 0.01 -0.04 -0.05 41 1 -0.12 -0.03 -0.02 0.01 0.06 0.03 0.00 0.03 -0.04 42 1 0.04 0.06 -0.09 0.10 -0.06 -0.02 -0.03 0.08 -0.06 43 1 0.22 0.12 0.01 -0.15 -0.12 -0.08 0.31 0.17 0.09 43 44 45 A A A Frequencies -- 649.0814 660.3822 663.0844 Red. masses -- 6.6023 4.3059 6.2226 Frc consts -- 1.6389 1.1064 1.6120 IR Inten -- 553.5842 63.3100 39.0110 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.10 0.05 0.00 0.01 0.00 -0.00 -0.02 0.03 2 9 0.05 0.11 0.07 0.02 0.03 0.03 0.01 0.02 0.02 3 9 0.06 -0.03 0.08 0.01 0.00 0.01 0.02 -0.01 0.02 4 8 0.01 -0.08 0.01 0.01 0.01 0.01 -0.00 -0.03 -0.00 5 1 0.01 -0.09 -0.29 0.03 -0.08 0.03 -0.01 0.02 -0.12 6 7 0.02 0.01 0.03 0.12 -0.01 -0.01 -0.08 0.01 0.02 7 7 -0.05 0.01 0.01 -0.15 -0.01 -0.06 0.08 0.01 0.05 8 7 0.07 -0.00 0.00 0.25 0.00 0.07 -0.15 -0.00 -0.05 9 7 -0.02 -0.01 0.04 0.10 -0.01 0.02 -0.05 -0.05 0.03 10 7 0.00 0.01 -0.02 0.00 -0.02 0.01 0.00 -0.05 0.01 11 6 0.00 0.01 0.02 0.02 -0.01 -0.03 -0.01 0.01 0.03 12 6 -0.05 0.00 0.01 -0.17 0.01 -0.06 0.10 -0.00 0.05 13 6 -0.05 -0.03 -0.07 -0.02 0.01 0.06 -0.01 -0.02 -0.07 14 6 0.00 -0.04 -0.10 -0.06 0.02 -0.02 0.04 -0.02 -0.04 15 6 0.08 0.04 -0.03 -0.01 0.01 -0.01 0.07 0.00 -0.05 16 6 -0.01 0.07 0.07 0.01 0.01 -0.00 -0.03 0.01 0.03 17 6 0.07 0.00 0.01 0.00 0.01 0.01 0.04 -0.00 -0.01 18 6 -0.12 -0.06 -0.13 -0.02 -0.01 -0.03 -0.04 -0.01 -0.02 19 6 -0.04 -0.20 -0.12 -0.01 -0.06 -0.01 0.01 -0.04 -0.04 20 6 -0.09 0.05 0.07 0.01 -0.00 0.01 -0.07 0.02 0.05 21 6 0.04 0.24 -0.16 -0.01 0.00 -0.00 0.02 0.10 -0.07 22 6 -0.02 0.28 -0.08 -0.04 -0.01 -0.01 0.01 0.10 -0.03 23 6 -0.01 -0.09 0.03 0.02 -0.02 0.01 -0.00 -0.09 0.01 24 6 0.03 -0.08 0.02 -0.16 -0.02 -0.03 0.08 -0.05 0.03 25 6 -0.01 0.04 -0.01 0.01 -0.02 0.01 0.00 -0.05 0.01 26 6 -0.04 0.12 0.07 0.07 -0.09 -0.06 0.03 -0.19 -0.16 27 6 -0.02 -0.01 0.11 -0.01 0.01 -0.11 0.06 0.02 -0.23 28 6 -0.00 -0.03 0.01 0.04 0.03 0.00 -0.02 0.04 -0.02 29 6 0.02 -0.07 -0.06 -0.05 0.07 0.07 -0.04 0.17 0.18 30 6 0.01 0.05 -0.11 0.02 -0.02 0.13 -0.06 -0.05 0.26 31 6 0.01 -0.10 0.02 -0.01 0.10 -0.04 -0.01 0.22 -0.09 32 1 0.01 -0.00 0.02 -0.02 -0.00 -0.03 0.02 -0.00 0.03 33 1 -0.17 0.02 0.02 -0.61 0.00 -0.16 0.36 0.01 0.12 34 1 -0.03 0.07 0.09 0.00 0.01 0.01 -0.07 0.02 0.05 35 1 -0.19 -0.13 -0.11 -0.01 -0.02 -0.04 -0.07 -0.03 -0.01 36 1 0.19 0.27 -0.37 0.17 0.01 0.06 0.00 0.11 -0.17 37 1 -0.08 -0.09 0.03 0.37 -0.01 0.06 -0.19 -0.14 -0.08 38 1 -0.01 0.13 0.03 -0.04 -0.11 -0.05 0.08 -0.19 -0.10 39 1 0.01 -0.04 0.09 -0.14 0.01 -0.12 0.11 0.06 -0.20 40 1 0.03 -0.07 -0.00 -0.17 0.06 0.03 0.02 0.18 0.16 41 1 0.01 0.09 -0.08 -0.07 -0.05 0.10 -0.02 -0.06 0.25 42 1 -0.13 -0.01 -0.07 -0.03 0.00 0.12 -0.03 -0.01 -0.11 43 1 -0.04 0.04 -0.01 -0.13 0.00 0.13 0.06 0.01 -0.10 46 47 48 A A A Frequencies -- 664.9685 691.6163 694.7350 Red. masses -- 3.4894 3.7318 5.6468 Frc consts -- 0.9091 1.0517 1.6058 IR Inten -- 1.2799 36.9938 21.4812 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.03 2 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 0.04 3 9 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.03 0.01 -0.02 4 8 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.05 0.01 5 1 0.01 -0.03 -0.03 -0.00 0.00 0.01 0.05 -0.08 -0.03 6 7 0.06 -0.00 0.01 0.26 -0.00 0.05 -0.01 -0.02 -0.06 7 7 -0.07 0.00 -0.02 0.23 0.00 0.04 -0.02 -0.02 -0.05 8 7 0.13 -0.00 0.03 -0.08 -0.00 -0.02 0.02 0.01 0.04 9 7 -0.17 -0.03 -0.04 -0.00 0.00 -0.00 -0.07 0.01 -0.02 10 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 11 6 0.00 -0.00 -0.01 -0.28 0.00 -0.05 0.03 -0.02 -0.04 12 6 -0.09 0.00 -0.02 -0.11 0.00 -0.01 0.02 0.01 -0.04 13 6 -0.03 -0.00 -0.00 -0.00 -0.01 -0.01 -0.13 0.01 0.12 14 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.09 0.04 0.02 15 6 -0.07 0.01 0.04 0.03 -0.00 -0.02 0.29 -0.02 -0.27 16 6 0.03 -0.01 -0.02 -0.01 -0.00 0.00 -0.10 -0.02 0.03 17 6 -0.03 -0.00 0.02 0.01 -0.00 -0.01 0.09 0.00 -0.05 18 6 0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.08 -0.01 0.05 19 6 -0.03 0.01 0.02 0.01 0.00 -0.01 0.10 -0.06 -0.06 20 6 0.07 -0.01 -0.05 -0.03 0.00 0.02 -0.24 0.03 0.18 21 6 0.05 -0.00 0.02 -0.00 -0.00 0.00 0.01 -0.08 0.10 22 6 0.07 -0.01 0.01 0.00 -0.00 0.00 0.04 -0.11 0.06 23 6 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.06 -0.01 24 6 0.29 0.02 0.06 0.00 0.00 0.00 0.07 0.05 0.02 25 6 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 26 6 -0.08 -0.03 -0.03 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 27 6 0.06 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.01 28 6 -0.07 -0.01 -0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 29 6 0.04 0.02 0.02 0.00 -0.00 -0.00 0.02 -0.01 -0.02 30 6 -0.07 -0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 31 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.02 32 1 -0.02 -0.00 -0.01 -0.79 0.00 -0.14 0.07 -0.00 -0.03 33 1 -0.32 0.01 -0.06 -0.35 0.02 -0.03 0.04 -0.01 -0.08 34 1 0.09 -0.01 -0.05 -0.05 0.00 0.02 -0.51 -0.01 0.23 35 1 0.03 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 36 1 -0.15 -0.01 -0.01 0.00 -0.00 0.01 0.18 -0.09 0.29 37 1 -0.65 -0.05 -0.15 -0.00 0.00 -0.00 -0.13 0.06 -0.02 38 1 0.11 -0.00 0.01 0.00 0.00 -0.00 0.02 0.00 -0.00 39 1 0.28 0.04 0.04 0.00 -0.00 0.00 0.08 0.00 0.02 40 1 0.27 0.05 0.07 0.00 -0.00 -0.00 0.09 -0.00 -0.02 41 1 0.09 0.01 0.04 0.00 -0.00 -0.00 0.02 -0.01 -0.03 42 1 -0.02 -0.02 0.05 0.00 -0.01 -0.03 -0.12 0.00 0.17 43 1 -0.09 -0.02 0.04 0.01 -0.01 -0.02 -0.18 -0.02 0.13 49 50 51 A A A Frequencies -- 739.9215 741.4178 770.5597 Red. masses -- 5.2244 2.9497 6.3357 Frc consts -- 1.6852 0.9553 2.2164 IR Inten -- 142.4089 25.4639 28.1971 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.05 0.01 -0.01 -0.02 0.00 -0.00 -0.01 2 9 -0.05 -0.04 -0.07 0.01 0.01 0.02 -0.07 -0.05 -0.12 3 9 -0.04 -0.05 -0.04 0.01 0.02 0.02 -0.15 -0.15 -0.18 4 8 -0.01 -0.07 -0.06 -0.00 0.02 0.02 0.03 0.02 0.01 5 1 -0.00 -0.11 -0.06 -0.00 0.04 0.01 0.04 -0.07 -0.05 6 7 0.01 -0.03 -0.10 -0.00 0.01 0.03 -0.01 0.02 0.06 7 7 0.03 -0.03 -0.07 -0.01 0.01 0.02 -0.03 0.03 0.03 8 7 -0.06 0.02 0.07 0.02 -0.01 -0.02 0.09 -0.01 -0.04 9 7 0.02 -0.09 -0.12 0.00 0.03 0.04 0.02 0.01 0.01 10 7 0.00 -0.02 -0.05 -0.02 0.00 0.01 -0.00 0.00 0.01 11 6 0.01 -0.03 -0.09 -0.00 0.01 0.03 -0.01 0.02 0.05 12 6 0.02 0.04 -0.07 -0.01 -0.01 0.02 -0.00 -0.02 0.04 13 6 -0.03 0.03 0.29 0.03 -0.01 -0.09 -0.14 -0.07 -0.22 14 6 -0.01 -0.05 0.13 0.01 0.01 -0.04 -0.01 0.01 -0.03 15 6 0.05 0.01 0.09 -0.03 -0.00 -0.02 0.20 0.12 0.08 16 6 0.04 0.08 0.06 -0.01 -0.02 -0.02 0.11 0.28 0.15 17 6 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 18 6 0.03 0.01 0.02 -0.01 -0.00 -0.01 0.07 -0.02 0.13 19 6 0.01 0.06 0.02 -0.01 -0.02 -0.01 0.07 -0.05 0.09 20 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.06 21 6 -0.02 0.19 -0.02 -0.01 -0.06 -0.01 0.01 0.00 0.01 22 6 0.07 0.03 -0.11 0.01 -0.00 0.04 -0.03 -0.01 -0.00 23 6 -0.05 -0.05 -0.00 -0.10 0.00 -0.02 0.01 0.01 0.01 24 6 0.01 -0.03 -0.07 -0.04 0.00 0.01 -0.03 0.00 0.00 25 6 0.12 -0.00 -0.01 0.19 0.03 0.05 0.01 0.00 0.01 26 6 -0.07 0.03 0.02 -0.09 -0.02 -0.03 -0.00 -0.01 -0.00 27 6 0.05 0.04 0.05 0.11 0.01 0.01 0.01 -0.01 -0.00 28 6 -0.12 -0.01 -0.01 -0.20 -0.03 -0.04 -0.01 -0.00 -0.01 29 6 0.05 0.00 0.06 0.11 0.01 0.01 0.01 0.01 -0.01 30 6 -0.07 -0.04 0.04 -0.10 -0.01 -0.04 -0.00 0.01 -0.01 31 6 0.04 -0.01 -0.03 0.05 0.01 0.02 0.00 0.00 0.01 32 1 -0.02 -0.00 -0.08 0.00 0.00 0.03 0.02 -0.02 0.04 33 1 0.12 -0.02 -0.14 -0.03 0.00 0.05 -0.19 0.03 0.08 34 1 0.12 0.08 0.07 -0.02 -0.02 -0.03 0.14 0.28 0.42 35 1 0.00 0.05 0.06 -0.01 -0.01 -0.02 0.17 0.14 0.16 36 1 0.23 0.20 -0.02 -0.02 -0.06 0.01 -0.23 -0.01 0.02 37 1 0.36 -0.04 0.06 0.69 0.05 0.15 -0.04 0.00 -0.01 38 1 -0.20 0.00 0.06 -0.31 -0.05 -0.08 -0.04 -0.02 -0.02 39 1 0.11 0.06 0.06 0.21 0.01 0.02 -0.00 -0.01 -0.00 40 1 0.13 0.01 0.06 0.23 0.03 0.03 -0.00 0.00 -0.00 41 1 -0.18 -0.00 0.06 -0.28 -0.04 -0.08 -0.03 -0.01 -0.03 42 1 -0.17 0.09 0.24 0.07 -0.02 -0.08 -0.15 -0.08 -0.20 43 1 0.09 0.13 0.30 -0.01 -0.04 -0.10 -0.15 -0.03 -0.18 52 53 54 A A A Frequencies -- 781.5222 789.4334 810.7461 Red. masses -- 1.8651 6.7369 3.2486 Frc consts -- 0.6712 2.4737 1.2581 IR Inten -- 66.8983 20.9165 168.2171 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.00 -0.01 -0.00 0.03 -0.00 0.02 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.04 0.04 0.04 4 8 -0.00 0.00 0.00 0.00 0.04 0.01 -0.00 -0.07 -0.07 5 1 0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 -0.12 -0.06 6 7 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 0.01 0.04 7 7 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.03 0.01 8 7 -0.00 -0.00 -0.00 0.02 -0.00 -0.02 0.05 -0.01 -0.04 9 7 -0.04 0.00 -0.00 -0.02 0.14 0.03 0.04 -0.08 -0.06 10 7 0.01 0.00 0.00 0.04 -0.07 -0.19 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 0.02 0.03 12 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.03 -0.01 0.04 13 6 0.00 0.00 -0.00 -0.00 -0.01 -0.06 -0.01 -0.08 -0.14 14 6 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.13 15 6 0.00 0.01 0.01 0.01 0.00 -0.03 0.04 -0.07 0.02 16 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.03 -0.08 -0.03 17 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 0.00 18 6 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.07 0.03 -0.02 19 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.08 -0.04 20 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 -0.01 -0.02 21 6 -0.02 -0.01 -0.02 -0.00 -0.10 0.04 0.02 0.20 0.16 22 6 0.04 0.01 0.01 -0.02 0.03 0.08 -0.02 -0.08 -0.04 23 6 -0.17 -0.01 -0.03 0.02 -0.10 -0.04 -0.03 0.05 0.00 24 6 0.13 0.01 0.03 0.04 -0.05 -0.14 0.00 0.03 -0.02 25 6 -0.09 -0.01 -0.02 0.04 -0.07 -0.19 -0.01 -0.00 -0.01 26 6 0.02 0.00 0.00 -0.04 0.31 0.01 0.00 0.01 0.01 27 6 -0.05 -0.01 -0.01 -0.03 0.24 -0.01 -0.01 0.01 0.00 28 6 0.09 0.01 0.02 -0.03 0.04 0.11 0.00 0.00 0.01 29 6 -0.05 -0.01 -0.01 -0.00 -0.19 0.15 -0.00 -0.01 0.00 30 6 0.01 0.00 0.00 -0.01 -0.21 0.20 0.00 -0.02 0.01 31 6 -0.03 -0.00 -0.01 0.04 -0.05 -0.13 -0.00 -0.01 -0.00 32 1 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.02 0.02 33 1 0.00 -0.00 0.00 -0.05 0.00 0.02 -0.29 0.04 0.05 34 1 0.03 0.01 0.01 -0.10 -0.01 0.03 -0.38 -0.06 0.08 35 1 -0.00 0.01 0.02 0.07 -0.00 -0.05 0.15 -0.05 -0.22 36 1 0.10 -0.01 0.01 -0.09 -0.11 0.04 -0.53 0.17 0.17 37 1 0.85 0.05 0.19 -0.06 -0.01 0.07 0.17 0.07 0.05 38 1 0.25 0.04 0.05 -0.12 0.26 0.29 0.00 0.00 0.03 39 1 0.05 0.00 0.00 -0.00 0.11 -0.13 -0.00 0.01 0.01 40 1 0.07 0.01 0.02 0.02 -0.17 -0.03 0.02 -0.01 -0.01 41 1 0.27 0.04 0.06 -0.11 0.07 0.43 0.03 -0.01 0.02 42 1 0.01 -0.00 -0.00 0.04 -0.02 -0.05 -0.10 -0.04 -0.22 43 1 0.00 -0.00 -0.01 -0.03 -0.04 -0.08 0.14 0.05 -0.13 55 56 57 A A A Frequencies -- 834.8953 841.7276 842.3748 Red. masses -- 1.4351 1.5187 1.3472 Frc consts -- 0.5894 0.6339 0.5632 IR Inten -- 29.3503 54.3030 11.4132 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 6 7 0.04 0.00 0.02 -0.01 -0.00 -0.01 -0.00 0.00 0.00 7 7 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 8 7 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 11 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.17 -0.00 -0.03 0.05 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.01 0.03 0.03 0.03 0.01 0.00 -0.00 14 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 15 6 -0.00 -0.00 0.01 -0.03 0.01 0.03 -0.00 0.00 0.00 16 6 0.03 0.00 -0.01 0.06 0.02 -0.02 0.01 0.00 -0.00 17 6 0.01 0.00 -0.00 0.04 -0.00 -0.03 -0.00 -0.00 0.00 18 6 -0.03 -0.00 0.02 -0.12 -0.01 0.08 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.00 0.00 -0.00 21 6 0.02 0.01 0.01 -0.00 -0.04 -0.04 -0.01 0.00 -0.00 22 6 -0.01 0.00 -0.01 0.00 0.03 -0.01 0.01 0.00 0.00 23 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.01 -0.00 0.01 24 6 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.04 -0.00 -0.01 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 0.01 0.01 26 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.11 -0.01 -0.02 27 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.09 -0.01 -0.02 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.04 0.00 0.01 30 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.03 0.00 0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 32 1 0.07 -0.01 0.01 -0.03 0.01 -0.00 0.00 0.00 0.00 33 1 0.91 -0.04 0.12 -0.25 0.00 -0.05 0.00 -0.00 0.00 34 1 -0.18 0.01 0.10 -0.33 0.03 0.20 -0.04 0.00 0.03 35 1 0.18 -0.02 -0.14 0.68 -0.04 -0.50 0.03 -0.00 -0.02 36 1 -0.11 0.00 -0.02 0.09 -0.03 -0.08 0.06 0.00 0.01 37 1 0.03 -0.00 -0.00 -0.01 -0.04 -0.04 -0.02 0.01 0.01 38 1 -0.01 -0.00 -0.00 -0.03 -0.02 -0.02 0.63 0.09 0.12 39 1 -0.01 -0.00 0.00 -0.04 -0.01 0.01 0.61 0.08 0.12 40 1 0.00 0.00 0.00 0.01 0.02 0.02 -0.26 -0.04 -0.05 41 1 0.01 0.00 -0.00 0.01 0.01 -0.01 -0.26 -0.03 -0.05 42 1 0.01 -0.00 -0.00 0.08 0.01 0.05 0.02 0.00 -0.01 43 1 -0.02 -0.01 -0.00 -0.02 -0.03 0.00 0.01 -0.00 -0.01 58 59 60 A A A Frequencies -- 847.5755 854.2623 860.4631 Red. masses -- 1.4923 1.8308 1.6299 Frc consts -- 0.6316 0.7872 0.7110 IR Inten -- 23.6256 99.3278 27.1072 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 9 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.01 0.01 -0.00 -0.01 -0.05 -0.01 0.00 0.00 0.00 5 1 -0.00 0.05 0.04 0.01 -0.16 0.03 -0.00 0.01 0.00 6 7 0.00 -0.00 -0.01 0.00 0.01 0.03 -0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.00 0.00 0.01 0.02 -0.01 -0.03 -0.00 0.00 0.00 9 7 0.01 0.01 0.01 -0.02 -0.04 -0.02 0.02 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.00 -0.00 -0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 12 6 -0.01 0.01 -0.00 -0.02 -0.02 0.01 0.00 0.00 -0.00 13 6 -0.05 -0.01 0.01 0.10 0.01 -0.07 -0.00 0.00 0.00 14 6 0.03 -0.01 -0.01 -0.07 0.02 0.05 0.00 -0.00 -0.00 15 6 0.02 -0.01 -0.01 0.00 0.02 -0.03 -0.00 0.00 0.00 16 6 -0.11 -0.01 0.07 -0.05 0.01 0.03 0.00 -0.00 -0.00 17 6 0.08 0.00 -0.05 0.03 -0.00 -0.02 -0.00 -0.00 0.00 18 6 -0.07 0.02 0.03 -0.03 -0.00 0.03 0.00 -0.00 -0.00 19 6 0.01 0.01 -0.01 0.01 -0.02 0.01 -0.00 -0.00 0.00 20 6 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 21 6 0.06 -0.00 0.02 -0.15 0.05 0.01 0.01 -0.00 -0.00 22 6 -0.03 -0.00 -0.01 0.06 -0.03 0.02 -0.01 0.00 -0.00 23 6 -0.00 -0.00 -0.01 0.01 0.04 0.03 0.03 -0.00 0.01 24 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.08 -0.01 -0.02 25 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 0.02 0.02 26 6 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.04 -0.00 -0.01 27 6 -0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.08 0.01 0.02 29 6 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.11 -0.02 -0.02 30 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.10 -0.01 -0.02 31 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 32 1 0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 33 1 0.03 0.00 -0.01 0.08 -0.01 0.05 -0.00 0.00 -0.00 34 1 0.72 -0.04 -0.39 0.36 -0.00 -0.16 -0.01 0.00 0.00 35 1 0.29 0.00 -0.23 0.18 0.00 -0.11 -0.00 0.00 0.00 36 1 -0.34 -0.01 -0.07 0.72 0.07 0.26 -0.04 -0.00 -0.01 37 1 0.06 -0.00 0.00 -0.15 0.04 0.01 -0.09 -0.01 -0.01 38 1 0.04 0.01 0.01 -0.04 0.00 0.00 0.14 0.02 0.03 39 1 0.04 0.01 0.01 -0.04 -0.00 -0.03 0.16 0.02 0.03 40 1 -0.02 -0.00 -0.00 0.06 -0.01 -0.01 0.72 0.09 0.14 41 1 -0.02 -0.00 -0.00 0.04 -0.01 0.02 0.57 0.07 0.11 42 1 -0.08 -0.01 0.03 0.16 0.00 -0.13 -0.00 0.00 0.01 43 1 -0.04 0.01 0.03 0.12 -0.00 -0.09 -0.01 -0.00 0.00 61 62 63 A A A Frequencies -- 881.4658 883.3396 908.0186 Red. masses -- 1.6303 2.9815 4.7169 Frc consts -- 0.7463 1.3707 2.2914 IR Inten -- 135.4698 374.4829 69.2400 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.02 0.01 -0.00 -0.04 0.03 -0.01 -0.11 2 9 -0.01 -0.01 -0.02 0.03 0.03 0.05 -0.01 -0.01 -0.02 3 9 0.01 0.01 0.02 -0.03 -0.03 -0.04 0.01 0.00 0.01 4 8 0.01 0.06 0.00 -0.03 -0.14 -0.00 0.03 0.11 0.02 5 1 0.01 0.05 0.00 -0.04 -0.10 -0.01 0.02 0.17 -0.01 6 7 0.03 -0.01 0.01 0.02 -0.00 -0.02 0.00 -0.01 -0.01 7 7 0.03 0.01 0.00 0.02 -0.03 0.01 0.00 0.02 -0.01 8 7 0.02 -0.00 -0.00 -0.03 0.01 0.01 -0.01 -0.00 0.01 9 7 -0.00 0.01 -0.01 0.01 -0.03 0.01 0.00 -0.14 0.05 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 -0.17 0.00 -0.03 -0.12 -0.00 -0.03 -0.00 -0.01 -0.01 12 6 0.01 -0.00 0.00 0.02 -0.00 -0.01 0.00 0.03 -0.00 13 6 -0.03 -0.03 -0.01 0.09 0.09 0.05 -0.09 -0.10 0.04 14 6 0.01 -0.02 0.02 -0.03 0.06 -0.06 0.10 -0.07 -0.03 15 6 0.03 -0.04 0.04 -0.07 0.09 -0.09 -0.01 -0.02 0.06 16 6 0.01 -0.02 0.02 -0.03 0.05 -0.06 0.04 -0.02 0.01 17 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 18 6 -0.02 0.03 -0.03 0.04 -0.07 0.07 -0.03 0.03 -0.01 19 6 -0.00 0.03 -0.01 0.01 -0.07 0.03 -0.00 0.04 -0.01 20 6 -0.01 -0.02 -0.01 0.03 0.06 0.02 0.01 -0.01 -0.01 21 6 -0.04 -0.03 -0.02 0.09 0.06 0.04 -0.02 0.00 -0.11 22 6 0.01 0.01 0.00 -0.03 -0.02 -0.01 0.01 0.01 -0.02 23 6 0.01 -0.02 -0.04 -0.03 0.04 0.09 -0.06 0.13 0.25 24 6 0.00 -0.01 -0.02 -0.01 0.01 0.05 -0.05 0.05 0.19 25 6 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.07 26 6 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.07 -0.04 27 6 -0.00 -0.01 0.01 0.00 0.03 -0.03 0.02 0.09 -0.12 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 29 6 -0.00 0.02 0.00 0.01 -0.04 -0.00 0.02 -0.15 -0.02 30 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 0.01 -0.10 0.02 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 0.93 -0.02 0.16 0.67 0.02 0.13 0.01 -0.03 -0.01 33 1 -0.07 0.01 0.00 -0.09 -0.01 -0.04 -0.01 0.03 0.00 34 1 0.00 -0.02 -0.01 -0.01 0.06 0.03 -0.12 -0.02 0.06 35 1 -0.04 0.01 -0.03 0.09 -0.02 0.07 0.13 0.01 -0.14 36 1 0.18 -0.02 -0.01 -0.44 0.04 0.01 0.21 0.03 -0.25 37 1 -0.01 -0.04 -0.07 0.02 0.09 0.16 -0.12 0.24 0.40 38 1 0.01 -0.01 -0.00 -0.01 0.02 0.01 -0.02 0.07 0.02 39 1 -0.00 -0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.21 40 1 -0.00 0.02 0.02 0.00 -0.04 -0.04 0.04 -0.13 -0.14 41 1 0.00 0.01 -0.00 -0.00 -0.04 0.01 0.01 -0.11 0.02 42 1 -0.09 -0.01 -0.03 0.26 0.03 0.12 -0.36 -0.01 -0.05 43 1 0.01 0.02 -0.01 -0.03 -0.06 -0.00 0.06 0.12 0.13 64 65 66 A A A Frequencies -- 930.9052 940.7023 963.7617 Red. masses -- 3.3488 4.4407 6.4412 Frc consts -- 1.7098 2.3153 3.5250 IR Inten -- 450.3169 102.7066 17.7469 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.02 0.02 0.01 -0.10 -0.00 -0.00 0.00 2 9 -0.04 -0.03 -0.06 -0.03 -0.03 -0.04 0.00 0.00 0.00 3 9 0.02 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.09 0.00 -0.02 -0.06 -0.01 0.00 0.01 0.00 5 1 -0.06 0.05 0.07 -0.03 -0.00 -0.01 0.01 -0.02 -0.00 6 7 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.05 0.36 0.29 7 7 -0.00 -0.08 0.03 -0.00 -0.04 0.01 0.03 -0.13 -0.19 8 7 -0.00 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.14 0.02 9 7 -0.01 -0.09 0.05 -0.00 0.17 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 -0.00 0.05 0.13 -0.29 12 6 0.01 -0.03 -0.01 0.00 -0.03 -0.00 -0.02 -0.15 0.16 13 6 -0.02 0.20 -0.04 -0.02 0.11 -0.04 0.00 -0.03 0.05 14 6 -0.01 0.07 -0.09 -0.01 0.04 0.02 -0.01 -0.00 -0.01 15 6 0.09 -0.09 0.10 0.06 -0.04 0.05 -0.00 -0.00 0.00 16 6 0.05 -0.03 0.10 0.03 -0.07 0.07 0.00 0.00 -0.00 17 6 0.03 0.02 0.04 0.02 0.01 0.03 0.00 0.00 0.00 18 6 -0.03 0.08 -0.08 -0.03 0.08 -0.05 -0.00 -0.00 0.00 19 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 21 6 0.01 -0.01 -0.02 -0.00 0.01 0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 23 6 0.02 0.10 -0.10 -0.06 -0.21 0.33 -0.00 0.01 -0.00 24 6 -0.02 0.02 0.09 0.03 -0.02 -0.10 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.05 -0.00 0.00 0.00 26 6 -0.00 0.03 -0.02 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.00 0.04 -0.05 0.01 -0.05 0.05 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 29 6 0.01 -0.06 -0.01 -0.01 0.07 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.03 0.01 -0.00 0.03 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 32 1 -0.04 0.08 0.04 -0.02 0.04 0.01 0.13 -0.14 -0.43 33 1 -0.01 -0.06 -0.07 -0.00 -0.05 -0.04 -0.01 -0.45 -0.34 34 1 0.05 -0.03 0.09 0.03 -0.07 0.06 -0.01 0.00 0.00 35 1 -0.14 0.04 -0.03 -0.05 0.08 -0.04 -0.00 -0.01 -0.00 36 1 0.06 -0.01 -0.03 0.03 0.01 0.04 -0.04 -0.01 -0.05 37 1 0.04 0.02 -0.22 -0.15 0.01 0.65 0.01 0.00 -0.01 38 1 -0.00 0.04 -0.04 0.01 -0.06 0.10 -0.00 0.00 -0.00 39 1 0.03 0.01 -0.07 -0.08 -0.03 0.07 0.01 0.00 -0.01 40 1 0.02 -0.06 -0.05 -0.03 0.06 0.05 0.00 -0.00 -0.00 41 1 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.00 -0.00 42 1 0.45 -0.00 0.35 0.25 -0.01 0.18 -0.00 -0.01 -0.01 43 1 -0.44 -0.32 -0.21 -0.24 -0.18 -0.14 -0.03 0.01 0.12 67 68 69 A A A Frequencies -- 970.4086 986.4429 995.9923 Red. masses -- 1.3219 1.3186 3.5065 Frc consts -- 0.7334 0.7560 2.0495 IR Inten -- 1.1254 0.1669 211.2169 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.07 -0.02 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.12 0.60 0.05 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.21 0.06 -0.06 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.30 -0.03 0.13 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.04 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.08 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.06 0.05 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.10 0.03 0.01 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 25 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.01 -0.02 26 6 0.11 0.01 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 27 6 -0.12 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.00 0.00 0.00 0.11 0.02 0.02 -0.00 0.02 0.00 30 6 -0.01 -0.00 -0.00 -0.12 -0.02 -0.02 0.00 0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.09 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.03 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.11 0.01 -0.15 35 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.12 -0.04 -0.01 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.25 0.04 0.07 37 1 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.03 38 1 -0.64 -0.09 -0.12 -0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 0.71 0.09 0.14 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 40 1 0.02 0.00 0.01 -0.63 -0.08 -0.13 0.01 0.02 0.01 41 1 -0.01 -0.00 -0.01 0.73 0.09 0.14 -0.01 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 0.31 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.26 -0.18 -0.25 70 71 72 A A A Frequencies -- 1022.0094 1032.3135 1035.6209 Red. masses -- 3.5584 3.8808 3.0663 Frc consts -- 2.1899 2.4367 1.9376 IR Inten -- 133.9504 905.6317 53.8561 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.02 0.02 0.02 0.02 0.02 0.03 0.00 0.00 0.00 3 9 0.01 0.01 0.01 0.04 0.04 0.04 0.00 0.00 0.00 4 8 -0.00 0.14 0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.00 5 1 0.08 -0.23 -0.01 -0.02 0.08 0.13 -0.00 0.02 0.00 6 7 0.00 0.02 -0.00 -0.00 -0.03 0.01 -0.00 -0.03 0.01 7 7 -0.01 -0.16 0.05 0.01 0.17 -0.04 0.01 0.15 -0.03 8 7 0.03 0.06 -0.01 -0.01 -0.03 -0.01 0.00 -0.02 -0.01 9 7 0.01 -0.06 -0.04 -0.01 0.05 0.01 0.00 -0.04 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 11 6 0.00 0.00 -0.02 -0.01 0.01 0.04 -0.01 0.01 0.05 12 6 -0.01 0.04 0.00 0.01 -0.11 -0.02 0.01 -0.13 -0.02 13 6 0.05 0.09 -0.07 -0.01 0.02 0.03 -0.01 0.05 0.01 14 6 -0.15 -0.18 0.18 0.03 0.04 -0.10 -0.01 -0.03 0.05 15 6 0.04 -0.05 -0.01 0.05 -0.14 0.09 0.01 -0.01 -0.00 16 6 -0.04 0.12 -0.04 -0.04 0.22 -0.07 -0.01 0.02 -0.01 17 6 -0.02 -0.00 -0.03 -0.03 -0.01 -0.04 -0.00 -0.00 -0.01 18 6 0.04 -0.11 0.04 0.03 -0.18 0.06 0.01 -0.02 0.01 19 6 -0.01 0.06 -0.02 -0.01 0.10 -0.03 -0.00 0.01 -0.00 20 6 -0.03 -0.03 -0.02 -0.05 -0.12 -0.05 -0.01 -0.00 -0.00 21 6 0.05 -0.04 -0.02 -0.02 0.03 0.02 0.02 -0.02 -0.01 22 6 -0.01 0.06 -0.01 0.00 -0.04 -0.01 -0.00 0.02 0.00 23 6 -0.01 0.02 0.03 -0.00 -0.05 0.03 -0.00 0.04 0.01 24 6 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.00 25 6 0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.02 26 6 0.00 -0.01 0.00 0.01 -0.06 0.01 -0.02 0.17 -0.04 27 6 -0.00 0.00 0.00 -0.00 0.06 -0.03 0.01 -0.16 0.08 28 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.03 29 6 -0.00 -0.00 0.00 0.01 -0.07 0.01 -0.02 0.17 -0.04 30 6 0.00 0.00 -0.00 -0.00 0.05 -0.03 0.01 -0.15 0.08 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.03 0.20 0.09 0.01 -0.20 -0.06 0.00 -0.18 -0.05 33 1 -0.02 0.06 0.04 0.00 -0.18 -0.11 0.00 -0.20 -0.13 34 1 -0.02 0.11 -0.25 -0.13 0.23 -0.36 -0.01 0.02 -0.05 35 1 -0.09 -0.27 0.04 -0.08 -0.51 -0.06 -0.01 -0.05 0.01 36 1 -0.10 -0.01 -0.50 0.06 0.02 0.19 -0.01 -0.01 -0.16 37 1 -0.02 0.08 0.11 -0.01 -0.06 0.02 -0.01 0.07 0.05 38 1 -0.01 -0.02 0.04 -0.01 -0.08 0.11 0.03 0.22 -0.31 39 1 0.00 0.01 0.01 -0.02 0.14 0.03 0.07 -0.39 -0.10 40 1 -0.00 -0.00 0.01 -0.01 -0.09 0.09 0.04 0.23 -0.30 41 1 -0.00 0.01 0.00 -0.02 0.14 0.05 0.07 -0.42 -0.13 42 1 0.16 0.01 0.18 0.02 0.01 0.05 0.09 0.01 0.11 43 1 0.07 -0.19 -0.36 -0.17 -0.01 0.12 -0.11 -0.05 -0.00 73 74 75 A A A Frequencies -- 1036.7979 1091.7451 1138.8817 Red. masses -- 3.6861 2.0720 1.3361 Frc consts -- 2.3346 1.4551 1.0211 IR Inten -- 286.1508 21.8510 18.0951 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.02 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 5 1 -0.00 0.02 -0.07 -0.01 0.04 0.02 0.00 -0.01 -0.00 6 7 -0.00 -0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.01 0.22 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 7 0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 9 7 0.01 -0.05 -0.03 -0.00 -0.12 0.05 -0.00 0.03 -0.01 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.02 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.01 -0.19 -0.03 0.00 0.02 0.00 -0.00 -0.00 -0.00 13 6 -0.02 0.09 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 -0.02 -0.06 0.18 0.01 0.02 -0.07 -0.00 -0.00 0.01 15 6 -0.02 0.07 -0.07 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 -0.10 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.06 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.04 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.07 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.03 -0.05 -0.03 -0.01 -0.02 0.02 0.00 0.01 -0.01 22 6 -0.00 0.06 -0.00 -0.02 0.05 0.06 0.01 -0.02 -0.02 23 6 -0.00 0.02 -0.01 0.00 0.11 -0.04 0.00 -0.02 -0.01 24 6 0.00 -0.02 -0.00 0.02 -0.07 -0.08 -0.00 -0.01 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.13 -0.01 -0.03 0.05 26 6 0.01 -0.11 0.03 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 -0.00 0.09 -0.05 -0.00 -0.03 0.04 0.01 0.03 -0.08 28 6 -0.00 0.01 0.02 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 0.01 -0.10 0.03 -0.02 0.07 0.04 -0.01 0.03 0.05 30 6 -0.00 0.10 -0.05 0.00 0.04 -0.04 0.01 0.01 -0.07 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 -0.00 -0.25 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.00 -0.30 -0.19 -0.00 0.02 0.02 0.00 -0.00 -0.00 34 1 0.05 -0.10 0.09 -0.00 0.01 0.01 -0.01 -0.00 -0.01 35 1 0.03 0.21 0.06 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 36 1 -0.06 -0.03 -0.37 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 0.00 0.05 0.02 -0.16 0.59 0.58 0.00 -0.02 -0.02 38 1 -0.02 -0.14 0.21 -0.07 -0.08 0.31 -0.06 0.02 0.32 39 1 -0.04 0.23 0.07 0.01 -0.05 0.02 0.09 -0.24 -0.31 40 1 -0.03 -0.13 0.21 -0.05 0.05 0.22 -0.10 -0.06 0.53 41 1 -0.04 0.26 0.07 -0.02 0.13 0.02 0.14 -0.44 -0.44 42 1 0.18 0.00 0.18 -0.01 0.00 -0.04 -0.00 -0.00 0.01 43 1 -0.12 -0.09 -0.08 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1156.4723 1162.8353 1176.1916 Red. masses -- 1.9258 1.8831 1.9097 Frc consts -- 1.5175 1.5003 1.5566 IR Inten -- 63.3545 34.9784 242.7307 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.04 3 9 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.04 0.05 4 8 0.00 0.06 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 5 1 0.04 -0.12 -0.02 0.00 -0.02 -0.00 -0.01 0.06 -0.04 6 7 -0.00 0.01 0.02 0.00 -0.09 -0.02 -0.00 0.00 -0.00 7 7 -0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 -0.00 8 7 0.00 0.10 -0.06 0.01 -0.02 -0.07 0.00 -0.01 0.01 9 7 -0.01 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.01 -0.02 0.03 0.02 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.00 -0.11 -0.02 -0.02 -0.13 0.07 0.00 0.01 0.00 13 6 0.03 0.02 0.02 -0.01 0.01 0.05 -0.00 -0.01 -0.01 14 6 0.02 -0.12 -0.12 0.00 -0.00 -0.01 0.01 0.03 0.03 15 6 -0.03 0.00 -0.02 -0.00 0.00 -0.00 -0.02 -0.02 -0.03 16 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.02 0.04 0.02 17 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.05 -0.06 -0.08 18 6 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.03 -0.00 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 20 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.12 -0.10 -0.15 21 6 -0.02 0.07 0.04 0.00 0.00 0.00 0.00 -0.00 0.01 22 6 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 23 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 24 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.02 0.01 0.05 -0.01 0.56 0.10 0.00 -0.01 -0.00 33 1 0.02 -0.25 -0.26 -0.08 0.23 0.72 -0.00 0.02 0.01 34 1 0.11 -0.00 0.25 0.01 -0.00 0.02 0.29 0.04 0.55 35 1 0.02 0.08 0.00 0.01 0.02 0.01 0.23 0.60 0.28 36 1 -0.04 0.05 0.32 -0.00 0.00 0.02 0.04 0.02 -0.19 37 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 38 1 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.03 39 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.01 40 1 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 -0.01 0.03 0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 42 1 -0.43 0.06 0.49 -0.08 0.02 0.12 0.01 -0.00 -0.05 43 1 0.29 -0.06 -0.27 -0.01 0.01 0.06 -0.04 -0.02 0.02 79 80 81 A A A Frequencies -- 1201.4913 1205.6793 1222.9360 Red. masses -- 1.2168 1.4757 1.4900 Frc consts -- 1.0349 1.2639 1.3129 IR Inten -- 7.0838 9.8626 22.4373 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.02 -0.00 5 1 -0.00 0.02 -0.00 -0.02 0.14 -0.05 -0.01 0.02 -0.01 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.10 0.05 7 7 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.02 0.00 -0.09 8 7 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.02 0.04 0.07 9 7 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.05 0.01 12 6 -0.00 0.00 0.00 -0.00 0.02 0.01 0.00 0.02 0.01 13 6 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.04 -0.04 14 6 0.00 -0.00 -0.01 0.01 -0.04 0.01 -0.00 0.05 0.02 15 6 -0.00 -0.00 -0.00 -0.05 -0.02 -0.07 -0.01 0.00 -0.01 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.04 0.00 0.01 0.00 18 6 -0.00 0.00 -0.00 -0.04 0.03 -0.06 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.04 0.06 0.05 0.01 0.00 0.01 20 6 0.00 -0.01 0.00 0.04 -0.07 0.07 -0.00 -0.02 0.00 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 22 6 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 0.01 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 26 6 0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 -0.01 0.03 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 0.02 -0.02 -0.08 -0.00 0.00 0.01 0.00 -0.00 -0.01 29 6 -0.00 -0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.01 -0.06 -0.04 -0.05 0.66 0.32 33 1 -0.00 0.00 0.00 -0.01 0.07 0.08 0.06 -0.30 -0.53 34 1 0.03 0.00 0.05 0.34 0.03 0.64 0.04 0.01 0.06 35 1 -0.01 -0.02 -0.01 -0.23 -0.49 -0.25 -0.04 -0.11 -0.04 36 1 -0.00 -0.00 0.01 -0.00 0.02 -0.04 -0.00 -0.02 -0.01 37 1 -0.01 0.04 0.05 0.01 -0.03 -0.04 -0.01 0.02 0.03 38 1 0.06 0.08 -0.41 -0.00 -0.01 0.03 -0.00 0.00 -0.01 39 1 -0.15 0.51 0.42 0.01 -0.04 -0.03 0.00 0.00 -0.00 40 1 -0.07 -0.11 0.45 0.00 0.01 -0.02 0.00 -0.00 -0.01 41 1 0.07 -0.29 -0.18 -0.00 0.01 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.13 -0.02 -0.07 -0.04 -0.02 -0.05 43 1 -0.01 0.00 0.01 -0.06 0.00 0.04 0.06 0.03 -0.03 82 83 84 A A A Frequencies -- 1237.4577 1240.4003 1244.3133 Red. masses -- 3.5901 3.8257 2.8687 Frc consts -- 3.2390 3.4680 2.6169 IR Inten -- 134.7024 79.2408 22.6069 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 2 9 0.01 0.01 0.01 0.05 0.06 0.07 0.03 0.03 0.04 3 9 -0.01 -0.01 -0.01 -0.03 -0.03 -0.04 -0.01 -0.01 -0.01 4 8 0.00 0.03 0.01 -0.00 0.05 0.00 -0.00 -0.02 -0.00 5 1 0.00 0.04 0.02 0.02 -0.04 0.02 0.00 -0.07 -0.01 6 7 -0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.00 0.02 0.01 7 7 0.01 0.02 -0.03 0.01 0.03 -0.04 -0.00 -0.02 0.02 8 7 -0.02 -0.04 0.05 -0.02 -0.06 0.07 0.02 0.04 -0.05 9 7 -0.00 -0.01 0.02 -0.01 0.03 0.02 0.02 -0.06 -0.06 10 7 0.02 -0.04 -0.10 -0.01 0.02 0.05 0.01 -0.02 -0.05 11 6 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.00 -0.01 0.01 12 6 -0.00 0.04 0.02 -0.00 0.05 0.02 0.00 -0.04 -0.02 13 6 0.01 0.02 -0.02 0.01 0.04 -0.03 -0.01 -0.02 0.02 14 6 -0.00 -0.09 -0.07 -0.01 -0.14 -0.06 -0.01 0.11 0.04 15 6 0.02 -0.02 0.03 0.08 -0.06 0.11 0.04 -0.03 0.05 16 6 0.00 -0.01 0.00 -0.02 -0.05 -0.02 -0.02 -0.02 -0.03 17 6 -0.02 -0.04 -0.02 -0.10 -0.15 -0.14 -0.06 -0.07 -0.08 18 6 -0.01 -0.01 -0.01 -0.06 -0.04 -0.08 -0.03 -0.01 -0.04 19 6 -0.01 0.02 -0.02 -0.02 0.11 -0.04 0.00 0.06 -0.00 20 6 0.03 0.04 0.03 0.11 0.10 0.14 0.04 -0.00 0.07 21 6 -0.01 0.04 0.03 -0.01 0.04 0.00 0.00 -0.10 -0.00 22 6 -0.01 -0.04 0.04 0.01 -0.03 -0.03 -0.00 0.16 -0.02 23 6 -0.03 0.08 0.09 0.01 -0.00 -0.03 0.01 -0.07 -0.05 24 6 -0.01 0.03 0.02 0.00 -0.02 0.00 0.01 0.01 -0.04 25 6 0.03 -0.04 -0.14 -0.00 -0.01 0.03 -0.03 0.08 0.11 26 6 0.03 -0.09 -0.08 -0.01 0.05 0.03 0.01 -0.05 -0.02 27 6 -0.02 0.01 0.10 0.01 -0.01 -0.04 -0.00 0.02 -0.01 28 6 -0.07 0.10 0.27 0.03 -0.05 -0.13 -0.03 0.05 0.14 29 6 -0.02 0.05 0.08 0.01 -0.01 -0.03 0.00 -0.04 0.01 30 6 0.02 0.01 -0.11 -0.01 -0.01 0.04 -0.00 0.02 -0.01 31 6 0.01 -0.01 -0.04 -0.00 0.01 0.02 0.00 -0.01 -0.02 32 1 -0.01 0.14 0.05 -0.00 0.13 0.04 0.00 -0.08 -0.02 33 1 0.00 -0.01 -0.07 0.00 0.01 -0.05 0.00 -0.02 0.02 34 1 -0.04 -0.02 -0.07 -0.01 -0.06 -0.02 0.05 -0.02 0.09 35 1 0.07 0.21 0.07 0.14 0.56 0.14 0.00 0.11 0.01 36 1 0.03 0.06 -0.10 -0.05 0.02 0.27 -0.10 -0.15 0.40 37 1 0.12 -0.31 -0.43 -0.02 0.07 0.06 -0.08 0.21 0.33 38 1 0.07 -0.07 -0.31 -0.04 0.03 0.18 0.05 -0.00 -0.28 39 1 -0.02 -0.01 0.10 0.01 0.00 -0.04 0.01 -0.03 -0.04 40 1 -0.02 0.07 0.05 -0.01 -0.03 0.06 0.07 0.02 -0.34 41 1 0.09 -0.22 -0.33 -0.06 0.18 0.20 0.09 -0.31 -0.27 42 1 0.17 -0.01 -0.09 0.31 -0.02 -0.14 -0.16 0.01 0.08 43 1 -0.17 -0.02 0.08 -0.23 -0.03 0.09 0.15 0.03 -0.06 85 86 87 A A A Frequencies -- 1259.2810 1272.7421 1303.9729 Red. masses -- 2.5604 3.3276 1.9451 Frc consts -- 2.3922 3.1759 1.9486 IR Inten -- 30.5764 214.6455 114.9006 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.01 -0.00 2 9 -0.02 -0.02 -0.02 -0.02 -0.02 -0.03 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 4 8 0.00 0.04 0.00 0.02 0.03 0.01 -0.04 0.02 -0.00 5 1 0.01 0.02 0.01 -0.03 0.24 0.02 0.07 -0.50 -0.05 6 7 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.07 -0.01 7 7 0.00 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.02 0.05 8 7 -0.02 -0.06 0.06 -0.02 -0.06 0.05 -0.01 -0.03 0.09 9 7 -0.01 0.07 0.04 0.03 -0.12 -0.11 -0.01 0.02 0.03 10 7 0.01 -0.01 -0.03 -0.00 0.01 0.02 0.00 -0.00 -0.00 11 6 0.00 0.01 -0.02 0.00 0.01 -0.01 0.02 0.07 -0.08 12 6 -0.00 0.04 0.02 -0.00 0.04 0.02 0.00 0.03 0.00 13 6 0.01 0.04 -0.02 0.02 0.03 -0.02 -0.01 0.02 -0.04 14 6 0.02 -0.15 -0.02 0.01 -0.16 -0.09 0.06 0.01 0.07 15 6 -0.03 0.01 -0.04 -0.04 0.00 -0.05 -0.01 0.00 -0.01 16 6 0.02 0.01 0.02 0.02 0.02 0.03 -0.00 0.01 -0.00 17 6 0.04 0.05 0.06 0.05 0.06 0.06 0.00 0.01 0.00 18 6 0.02 0.00 0.03 0.02 0.00 0.03 0.01 0.01 0.02 19 6 -0.01 -0.04 -0.00 -0.01 -0.05 -0.01 -0.00 -0.00 -0.01 20 6 -0.03 0.01 -0.05 -0.04 0.01 -0.06 -0.02 -0.03 -0.03 21 6 -0.01 0.08 -0.00 -0.04 -0.05 0.11 0.01 -0.04 -0.08 22 6 0.01 -0.10 -0.03 -0.02 0.21 0.06 0.02 0.05 -0.08 23 6 0.03 -0.05 -0.11 -0.00 -0.05 0.04 -0.01 0.05 0.03 24 6 0.01 -0.08 -0.03 0.00 0.13 -0.05 -0.01 -0.05 0.05 25 6 -0.03 0.04 0.13 -0.01 0.08 -0.00 0.01 -0.06 -0.02 26 6 0.01 -0.01 -0.03 -0.01 -0.01 0.04 0.00 0.01 -0.01 27 6 -0.00 0.02 -0.02 0.01 -0.01 -0.02 -0.00 0.01 0.02 28 6 -0.02 0.01 0.08 0.01 -0.01 -0.05 -0.00 0.01 0.01 29 6 0.01 -0.04 -0.01 0.00 -0.02 -0.00 -0.00 0.02 -0.00 30 6 -0.01 0.04 0.01 -0.00 -0.02 0.03 0.00 -0.00 -0.02 31 6 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 32 1 0.00 0.03 -0.01 0.00 0.04 0.00 0.03 -0.20 -0.24 33 1 -0.01 0.04 0.02 -0.01 0.03 -0.00 0.01 0.00 -0.04 34 1 -0.01 0.01 -0.01 0.01 0.02 0.03 0.04 0.01 0.06 35 1 0.02 -0.02 0.02 0.03 0.03 0.05 -0.00 -0.05 -0.01 36 1 -0.01 0.07 0.09 -0.13 -0.11 0.66 -0.16 -0.12 0.61 37 1 -0.14 0.44 0.54 0.05 -0.22 -0.17 0.01 -0.02 -0.07 38 1 0.05 0.05 -0.35 -0.05 -0.05 0.30 0.03 0.03 -0.16 39 1 0.00 0.03 -0.01 0.01 -0.03 -0.04 0.01 -0.05 -0.03 40 1 0.05 0.01 -0.28 0.02 -0.01 -0.07 -0.03 -0.01 0.18 41 1 0.05 -0.15 -0.14 0.03 -0.14 -0.06 -0.04 0.16 0.11 42 1 0.22 -0.01 -0.08 0.16 -0.00 -0.06 -0.00 -0.01 0.06 43 1 -0.16 -0.05 0.03 -0.16 -0.07 0.03 0.05 -0.04 -0.15 88 89 90 A A A Frequencies -- 1309.5495 1324.9321 1333.8781 Red. masses -- 2.5435 1.3984 1.7550 Frc consts -- 2.5700 1.4463 1.8398 IR Inten -- 10.0264 84.0616 70.6413 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.02 -0.00 0.04 -0.02 -0.00 0.04 -0.02 -0.01 5 1 0.05 -0.37 -0.04 -0.08 0.56 0.04 -0.07 0.50 0.04 6 7 0.01 0.15 -0.04 -0.00 -0.00 0.01 0.00 0.02 -0.01 7 7 0.03 -0.01 -0.16 -0.00 -0.01 0.01 0.00 0.00 -0.02 8 7 0.01 -0.04 -0.06 0.01 0.02 -0.03 0.02 -0.00 -0.01 9 7 -0.00 0.02 0.01 0.01 0.01 -0.04 -0.02 0.02 0.09 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 11 6 -0.03 -0.14 0.18 -0.00 0.00 0.00 -0.00 -0.02 0.02 12 6 -0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.00 -0.01 0.01 13 6 0.00 0.02 0.02 0.00 -0.01 0.02 -0.05 -0.00 0.04 14 6 0.05 -0.02 0.05 -0.08 -0.02 -0.00 -0.09 -0.02 0.04 15 6 -0.01 -0.00 -0.01 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 16 6 -0.00 0.00 -0.00 0.01 0.01 0.01 0.01 0.01 0.01 17 6 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 18 6 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 20 6 -0.01 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 0.00 -0.01 21 6 0.01 -0.02 -0.04 0.01 -0.01 0.01 0.03 -0.01 -0.06 22 6 0.01 0.03 -0.04 -0.00 0.03 -0.01 0.03 -0.01 -0.12 23 6 -0.01 0.03 0.02 -0.00 0.02 0.01 -0.00 0.01 0.01 24 6 -0.00 -0.04 0.03 0.00 -0.04 0.01 -0.01 0.00 0.04 25 6 0.01 -0.04 -0.00 0.00 -0.07 0.05 0.01 -0.00 -0.06 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.04 27 6 -0.00 0.01 0.01 -0.01 0.02 0.01 0.00 -0.00 0.00 28 6 -0.00 0.01 0.00 -0.01 0.07 -0.01 0.00 -0.07 0.03 29 6 -0.00 0.01 -0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 30 6 0.00 -0.00 -0.01 0.01 -0.02 -0.02 -0.00 0.02 0.01 31 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 32 1 -0.07 0.36 0.46 -0.00 0.01 0.01 -0.01 0.04 0.05 33 1 -0.03 0.12 0.25 -0.00 -0.01 -0.01 -0.01 0.01 0.05 34 1 0.03 0.01 0.05 -0.00 0.01 -0.01 0.01 0.01 0.01 35 1 0.00 -0.04 -0.00 0.01 0.05 0.03 0.01 0.05 0.03 36 1 -0.09 -0.06 0.35 -0.03 -0.02 0.13 -0.09 -0.06 0.35 37 1 0.01 -0.00 -0.03 -0.01 0.03 0.03 0.00 -0.01 -0.02 38 1 0.02 0.03 -0.13 0.08 0.08 -0.46 -0.05 -0.05 0.30 39 1 0.01 -0.05 -0.04 0.08 -0.26 -0.22 -0.07 0.23 0.19 40 1 -0.02 -0.01 0.12 -0.06 -0.07 0.36 0.03 0.07 -0.21 41 1 -0.03 0.11 0.08 -0.07 0.26 0.20 0.03 -0.11 -0.10 42 1 -0.00 0.01 0.05 0.04 -0.00 -0.08 0.22 -0.04 -0.13 43 1 -0.26 0.01 0.22 0.08 0.01 -0.02 0.37 0.02 -0.26 91 92 93 A A A Frequencies -- 1346.2269 1359.3500 1368.3991 Red. masses -- 1.5646 2.1351 4.9486 Frc consts -- 1.6706 2.3245 5.4596 IR Inten -- 122.4073 35.0207 201.9103 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 8 -0.02 0.01 0.01 -0.03 0.03 0.00 0.01 -0.01 -0.01 5 1 0.03 -0.22 -0.00 0.05 -0.33 -0.03 -0.02 0.11 0.01 6 7 0.01 0.03 -0.06 -0.02 -0.04 0.10 0.00 0.00 -0.01 7 7 0.01 0.03 -0.05 -0.01 -0.03 0.06 0.00 -0.00 -0.00 8 7 0.01 -0.06 0.07 0.04 0.07 -0.17 -0.01 -0.00 0.02 9 7 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.05 -0.06 0.25 10 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 11 6 -0.00 -0.02 0.02 0.00 0.02 0.00 0.00 0.00 -0.00 12 6 -0.01 -0.00 0.05 0.01 0.01 -0.06 0.00 0.00 -0.00 13 6 -0.10 0.02 0.03 -0.10 -0.00 0.12 0.07 -0.00 -0.06 14 6 0.03 0.03 -0.06 0.06 -0.04 -0.01 -0.03 0.01 0.08 15 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 16 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.03 0.00 17 6 0.00 -0.02 0.01 0.01 0.01 0.01 -0.01 0.05 -0.03 18 6 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.00 19 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.02 0.02 20 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.05 -0.01 21 6 -0.01 0.00 0.03 -0.00 0.00 0.00 0.01 0.00 -0.06 22 6 -0.01 -0.01 0.03 0.01 -0.00 -0.02 0.04 -0.07 -0.16 23 6 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.02 -0.12 -0.05 24 6 0.00 0.05 -0.03 -0.00 0.04 -0.01 -0.00 0.24 -0.06 25 6 -0.00 0.02 0.01 -0.00 0.02 -0.01 -0.00 0.17 -0.10 26 6 -0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.08 0.04 27 6 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.09 0.04 28 6 -0.00 0.06 -0.02 -0.00 0.03 -0.01 -0.02 0.24 -0.07 29 6 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.06 0.03 30 6 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.02 -0.11 -0.02 31 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 32 1 -0.01 0.04 0.05 -0.00 0.05 0.02 0.01 -0.03 -0.02 33 1 -0.01 0.01 0.09 0.03 -0.08 -0.22 -0.01 0.02 0.04 34 1 -0.02 0.00 -0.02 0.02 0.01 0.04 0.03 -0.03 0.05 35 1 -0.00 0.01 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.00 36 1 0.05 0.03 -0.19 -0.02 -0.01 0.05 -0.01 -0.01 0.05 37 1 -0.01 0.01 0.04 -0.01 0.00 0.03 -0.05 0.06 0.22 38 1 0.02 0.00 -0.10 0.00 -0.01 -0.01 -0.01 -0.10 0.10 39 1 0.04 -0.13 -0.09 0.01 -0.06 -0.03 0.07 -0.32 -0.13 40 1 -0.02 -0.04 0.14 -0.01 -0.02 0.07 -0.06 -0.14 0.42 41 1 -0.01 0.04 0.05 -0.00 0.01 0.02 -0.00 -0.04 0.05 42 1 0.29 -0.08 -0.01 0.65 -0.10 -0.47 -0.31 0.06 0.16 43 1 0.63 0.03 -0.54 -0.00 0.15 0.20 -0.27 -0.06 0.16 94 95 96 A A A Frequencies -- 1388.2541 1398.9991 1407.7448 Red. masses -- 6.8704 8.5379 4.7790 Frc consts -- 7.8013 9.8454 5.5800 IR Inten -- 10.5830 453.5729 25.8634 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 0.03 -0.20 -0.03 0.01 -0.06 0.01 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.03 -0.00 -0.01 0.01 0.04 0.09 -0.22 7 7 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.03 0.11 0.17 8 7 -0.00 0.01 0.02 -0.00 -0.01 -0.00 0.01 0.14 0.01 9 7 0.00 -0.02 -0.01 -0.02 -0.13 0.15 -0.00 0.00 0.01 10 7 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.03 -0.22 -0.21 12 6 -0.00 -0.01 0.03 0.00 0.01 -0.00 -0.05 -0.11 0.30 13 6 -0.02 -0.01 0.00 0.03 0.01 -0.02 0.01 -0.04 -0.01 14 6 0.02 0.05 -0.03 0.02 -0.01 0.01 0.01 -0.01 0.02 15 6 0.02 -0.29 0.07 0.00 0.10 -0.00 -0.00 0.01 -0.01 16 6 0.05 -0.11 0.09 -0.03 -0.00 -0.04 -0.00 0.01 -0.01 17 6 -0.11 0.36 -0.20 0.02 -0.06 0.03 0.01 -0.02 0.01 18 6 0.02 -0.18 0.04 -0.00 0.04 -0.01 0.00 0.01 0.00 19 6 0.05 -0.09 0.09 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 20 6 -0.03 0.37 -0.12 0.01 -0.06 0.03 0.00 -0.02 0.01 21 6 -0.01 -0.02 0.03 -0.02 -0.02 0.06 -0.00 -0.00 -0.00 22 6 -0.00 0.01 0.00 0.02 0.01 -0.10 0.00 0.00 -0.01 23 6 -0.00 -0.00 0.01 0.01 -0.15 -0.00 0.00 -0.00 -0.00 24 6 0.00 0.02 -0.02 -0.00 0.37 -0.13 -0.00 0.00 0.00 25 6 0.00 -0.07 0.03 0.02 -0.31 0.11 0.00 0.00 -0.00 26 6 0.00 0.02 -0.03 0.03 0.05 -0.19 0.00 -0.00 -0.00 27 6 -0.01 0.05 0.01 -0.06 0.23 0.15 0.00 -0.00 0.00 28 6 0.00 -0.07 0.03 0.01 -0.28 0.11 -0.00 0.00 -0.00 29 6 0.01 0.02 -0.04 0.04 0.09 -0.26 -0.00 -0.00 0.00 30 6 -0.01 0.04 0.01 -0.04 0.14 0.09 0.00 -0.00 -0.00 31 6 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 32 1 -0.00 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.40 0.08 33 1 0.00 -0.04 -0.00 0.00 0.00 -0.02 0.02 -0.45 -0.21 34 1 0.26 -0.13 0.47 -0.04 -0.00 -0.07 -0.00 0.01 -0.01 35 1 0.03 -0.22 0.02 -0.04 0.00 -0.02 0.00 0.01 0.00 36 1 0.07 0.00 -0.16 0.04 0.00 -0.18 -0.01 -0.01 0.04 37 1 0.01 -0.02 -0.01 -0.02 -0.08 0.13 -0.00 0.00 0.00 38 1 0.01 0.03 -0.07 0.03 0.05 -0.19 -0.00 -0.00 0.00 39 1 0.00 0.01 -0.02 0.05 -0.14 -0.16 -0.00 -0.00 0.00 40 1 -0.00 0.02 -0.01 -0.05 -0.00 0.27 -0.00 -0.00 0.00 41 1 -0.01 0.05 0.02 -0.05 0.18 0.12 -0.00 0.00 0.00 42 1 0.04 -0.03 0.02 -0.09 0.02 0.07 0.12 0.01 -0.42 43 1 0.13 0.04 -0.08 -0.14 -0.02 0.08 -0.23 -0.05 0.15 97 98 99 A A A Frequencies -- 1422.2539 1441.9740 1458.7488 Red. masses -- 3.9072 1.3690 3.6367 Frc consts -- 4.6566 1.6771 4.5595 IR Inten -- 139.9006 56.6721 240.8478 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.02 0.01 0.04 -0.00 -0.01 -0.00 0.02 0.03 0.03 3 9 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 0.01 0.01 4 8 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 5 1 -0.01 0.12 0.01 -0.00 0.04 0.00 -0.00 0.02 0.04 6 7 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 7 7 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.01 0.00 8 7 0.01 -0.02 -0.02 -0.02 0.05 0.04 -0.01 0.02 0.01 9 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.01 0.00 0.00 -0.04 -0.01 0.00 -0.02 -0.00 13 6 0.00 0.03 0.04 -0.02 -0.04 -0.09 -0.02 -0.02 -0.03 14 6 -0.04 -0.05 -0.04 -0.02 -0.01 -0.00 -0.01 -0.04 -0.01 15 6 0.14 0.14 0.19 0.02 -0.00 0.03 -0.01 0.11 -0.03 16 6 -0.08 -0.12 -0.11 -0.03 -0.01 -0.04 0.10 -0.02 0.16 17 6 -0.09 -0.04 -0.14 0.01 0.01 0.01 -0.10 -0.11 -0.15 18 6 0.11 0.21 0.15 0.03 0.03 0.04 -0.06 0.02 -0.09 19 6 -0.05 -0.12 -0.05 -0.04 -0.02 -0.06 0.16 -0.01 0.25 20 6 -0.06 0.01 -0.09 0.01 0.00 0.01 -0.10 -0.02 -0.15 21 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.02 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 24 6 0.00 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 25 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 26 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 27 6 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 28 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 29 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 30 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 0.02 0.01 0.01 -0.05 -0.03 0.00 -0.01 -0.01 33 1 0.00 -0.00 -0.03 -0.01 -0.00 0.07 -0.00 -0.01 0.02 34 1 0.08 -0.15 0.14 0.06 -0.01 0.11 -0.31 -0.03 -0.55 35 1 -0.14 -0.66 -0.23 0.01 -0.05 0.00 -0.15 -0.20 -0.18 36 1 -0.01 0.00 0.07 0.00 -0.00 0.00 -0.03 -0.00 0.13 37 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.01 0.03 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 39 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.02 40 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.00 0.03 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 42 1 -0.06 0.10 -0.26 0.37 -0.25 0.47 0.25 -0.13 0.19 43 1 -0.07 -0.24 -0.16 0.14 0.58 0.39 0.07 0.28 0.20 100 101 102 A A A Frequencies -- 1462.5395 1474.1825 1477.7467 Red. masses -- 3.6938 3.1768 4.4541 Frc consts -- 4.6552 4.0676 5.7307 IR Inten -- 60.6576 34.0529 475.4359 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 0.01 -0.00 0.01 -0.05 -0.01 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.01 0.03 -0.05 0.00 0.00 -0.00 7 7 0.00 -0.01 -0.01 0.02 -0.09 -0.10 0.00 -0.00 -0.00 8 7 -0.00 0.02 0.01 -0.04 0.23 0.19 -0.00 0.00 0.00 9 7 0.01 0.04 -0.05 -0.00 -0.01 0.01 0.03 0.04 -0.17 10 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 11 6 -0.00 0.01 0.01 -0.01 0.09 0.09 -0.00 0.00 0.00 12 6 0.00 -0.02 -0.01 0.01 -0.18 -0.07 0.00 -0.00 -0.00 13 6 -0.00 -0.00 0.00 0.01 -0.05 -0.01 -0.00 0.00 0.00 14 6 -0.00 0.00 0.00 0.03 -0.02 -0.01 -0.00 -0.01 -0.00 15 6 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.01 0.02 16 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.03 17 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.03 0.01 18 6 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.01 19 6 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.02 -0.00 -0.02 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 21 6 0.01 0.01 -0.03 0.00 0.01 -0.01 0.01 0.02 -0.02 22 6 -0.01 -0.01 0.05 -0.00 -0.01 0.02 -0.02 -0.00 0.06 23 6 -0.00 0.04 -0.00 0.00 -0.01 0.00 0.05 -0.18 -0.15 24 6 -0.00 -0.13 0.06 0.00 0.02 -0.02 -0.09 0.13 0.36 25 6 -0.00 0.09 -0.05 -0.00 -0.01 0.01 0.02 -0.03 -0.07 26 6 0.05 -0.07 -0.20 -0.00 0.00 0.02 0.02 0.04 -0.11 27 6 -0.05 0.06 0.20 0.00 0.00 -0.01 0.01 -0.07 0.01 28 6 -0.00 0.09 -0.05 0.00 -0.01 0.00 -0.02 0.02 0.10 29 6 0.05 -0.09 -0.18 -0.00 0.01 0.01 -0.00 0.07 -0.04 30 6 -0.05 0.09 0.22 0.00 -0.00 -0.01 0.03 -0.10 -0.07 31 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.02 -0.01 0.01 -0.30 -0.10 0.00 -0.01 -0.00 33 1 -0.01 0.00 0.03 -0.05 -0.00 0.29 -0.00 -0.00 0.01 34 1 0.01 0.00 0.02 -0.00 -0.00 -0.00 0.04 -0.01 0.08 35 1 0.01 -0.01 -0.00 0.00 0.01 0.00 0.02 0.02 0.02 36 1 -0.02 0.00 0.07 -0.01 0.01 0.03 -0.01 0.02 0.03 37 1 0.01 0.02 -0.04 0.00 -0.01 -0.00 -0.11 0.21 0.43 38 1 -0.05 -0.20 0.41 0.01 0.02 -0.04 -0.06 -0.03 0.29 39 1 0.08 -0.40 -0.14 -0.00 0.02 -0.00 -0.08 0.23 0.27 40 1 -0.03 -0.21 0.30 0.00 0.01 -0.03 -0.07 0.01 0.35 41 1 0.09 -0.41 -0.17 -0.00 0.02 0.01 -0.07 0.23 0.21 42 1 0.02 0.00 -0.07 0.09 0.06 -0.72 0.02 -0.00 -0.02 43 1 0.00 -0.02 -0.02 -0.18 -0.24 -0.04 -0.01 -0.00 0.00 103 104 105 A A A Frequencies -- 1553.0547 1555.1548 1569.2074 Red. masses -- 3.8689 3.7887 6.2931 Frc consts -- 5.4981 5.3987 9.1301 IR Inten -- 52.1654 144.5186 284.0141 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 5 1 0.00 -0.02 0.00 -0.00 0.02 0.00 0.01 -0.05 0.00 6 7 0.02 -0.04 -0.12 0.02 -0.04 -0.14 -0.00 0.01 0.03 7 7 0.01 -0.07 -0.06 0.01 -0.08 -0.06 -0.00 0.01 0.01 8 7 0.01 -0.00 -0.07 0.02 -0.01 -0.10 -0.01 0.01 0.04 9 7 -0.01 0.02 0.02 0.01 -0.01 -0.02 0.00 0.04 -0.02 10 7 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.00 0.01 0.02 11 6 -0.02 0.15 0.12 -0.02 0.16 0.13 0.00 -0.03 -0.02 12 6 -0.03 0.05 0.19 -0.04 0.06 0.22 0.01 -0.02 -0.05 13 6 0.01 -0.01 0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.01 14 6 0.01 0.01 -0.02 -0.01 -0.00 0.02 0.03 0.02 -0.04 15 6 -0.02 -0.04 -0.02 0.01 0.02 0.01 -0.07 -0.22 -0.08 16 6 0.01 0.03 0.01 -0.00 -0.01 -0.00 0.03 0.12 0.04 17 6 0.00 -0.06 0.01 -0.00 0.03 -0.01 0.01 -0.24 0.05 18 6 0.00 0.04 0.00 -0.00 -0.02 -0.00 0.03 0.20 0.04 19 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.07 -0.00 20 6 -0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 0.18 -0.03 21 6 -0.04 -0.05 0.14 0.02 0.03 -0.08 -0.07 -0.08 0.25 22 6 0.03 0.05 -0.14 -0.02 -0.02 0.07 0.06 0.07 -0.25 23 6 -0.01 0.05 0.03 0.01 -0.04 -0.03 0.01 -0.04 -0.03 24 6 0.02 -0.09 -0.06 -0.02 0.06 0.08 -0.04 0.00 0.18 25 6 -0.03 0.06 0.13 0.03 -0.06 -0.12 0.04 -0.09 -0.13 26 6 0.01 0.04 -0.09 -0.01 -0.04 0.08 -0.00 -0.02 0.03 27 6 0.02 -0.09 -0.04 -0.02 0.09 0.04 -0.02 0.05 0.05 28 6 -0.03 0.05 0.11 0.03 -0.03 -0.11 0.02 0.01 -0.11 29 6 0.01 0.04 -0.10 -0.01 -0.04 0.10 -0.02 -0.05 0.12 30 6 0.02 -0.08 -0.02 -0.02 0.08 0.02 -0.01 0.09 0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 0.02 -0.36 -0.13 0.02 -0.41 -0.15 -0.00 0.07 0.02 33 1 0.03 -0.22 -0.25 0.04 -0.26 -0.30 -0.01 0.05 0.07 34 1 -0.01 0.03 -0.03 0.01 -0.02 0.01 -0.04 0.14 -0.10 35 1 -0.02 -0.03 -0.03 0.01 0.01 0.02 -0.06 -0.14 -0.13 36 1 0.06 -0.02 -0.21 -0.03 0.01 0.11 0.11 -0.03 -0.37 37 1 0.02 -0.02 -0.08 -0.02 0.04 0.09 -0.03 0.09 0.16 38 1 -0.06 -0.03 0.37 0.06 0.03 -0.34 0.04 0.02 -0.21 39 1 -0.07 0.20 0.22 0.07 -0.20 -0.20 0.05 -0.16 -0.13 40 1 -0.06 -0.03 0.32 0.06 0.03 -0.30 0.05 0.02 -0.29 41 1 -0.06 0.18 0.21 0.06 -0.17 -0.20 0.06 -0.15 -0.19 42 1 -0.02 -0.00 0.02 0.01 -0.02 0.05 -0.06 0.02 -0.03 43 1 -0.05 0.02 0.08 -0.03 0.05 0.09 -0.02 -0.05 -0.03 106 107 108 A A A Frequencies -- 1575.2760 1615.7051 1639.7405 Red. masses -- 8.1577 6.9602 8.1444 Frc consts -- 11.9270 10.7052 12.9021 IR Inten -- 962.8227 1.0730 196.7992 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 3 9 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 0.06 -0.01 -0.00 0.04 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 0.01 0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 0.02 -0.04 -0.09 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 0.09 0.31 0.09 0.00 0.01 0.01 -0.12 0.04 -0.17 16 6 -0.07 -0.15 -0.09 -0.01 -0.00 -0.01 0.23 -0.06 0.37 17 6 0.02 0.26 -0.01 0.01 0.00 0.01 -0.16 0.17 -0.28 18 6 -0.07 -0.26 -0.09 -0.01 -0.01 -0.01 0.11 0.05 0.17 19 6 0.06 0.08 0.08 0.01 0.00 0.01 -0.19 0.03 -0.30 20 6 -0.02 -0.20 0.01 -0.00 -0.00 -0.01 0.11 -0.21 0.21 21 6 -0.09 -0.09 0.31 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 0.08 0.10 -0.31 0.02 0.01 -0.07 0.01 0.01 -0.05 23 6 -0.01 0.02 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 24 6 -0.02 -0.09 0.13 -0.00 -0.09 0.06 -0.00 0.00 0.02 25 6 0.02 -0.06 -0.05 -0.02 0.36 -0.16 0.00 0.00 -0.01 26 6 0.00 0.01 -0.03 -0.01 -0.19 0.17 -0.00 -0.00 0.00 27 6 -0.01 -0.00 0.03 -0.05 0.27 0.05 -0.00 0.01 0.00 28 6 0.01 0.05 -0.08 0.03 -0.33 0.09 0.00 -0.01 -0.00 29 6 -0.01 -0.04 0.09 0.01 0.16 -0.14 -0.00 0.00 0.00 30 6 -0.01 0.06 0.00 0.04 -0.24 -0.02 0.00 -0.00 -0.00 31 6 -0.00 -0.01 0.00 -0.00 0.03 -0.01 0.00 0.00 -0.00 32 1 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.01 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.06 -0.16 0.14 0.01 -0.00 0.01 -0.27 -0.07 -0.44 35 1 0.05 0.22 0.16 0.00 0.01 0.00 0.01 -0.24 0.06 36 1 0.10 -0.03 -0.37 0.02 -0.01 -0.07 0.01 0.00 -0.11 37 1 -0.01 0.05 0.07 -0.01 0.07 0.06 -0.01 0.01 0.02 38 1 0.01 0.00 -0.03 0.08 -0.12 -0.36 0.00 -0.00 -0.01 39 1 0.02 -0.08 -0.03 0.09 -0.18 -0.34 0.00 -0.01 -0.01 40 1 0.03 -0.00 -0.17 -0.06 0.11 0.23 -0.00 0.00 -0.00 41 1 0.04 -0.08 -0.12 -0.06 0.06 0.24 -0.00 0.00 0.00 42 1 0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.04 0.02 -0.01 43 1 -0.05 0.01 0.04 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1669.8643 2315.9180 3102.3431 Red. masses -- 6.0519 12.6691 1.0641 Frc consts -- 9.9426 40.0351 6.0344 IR Inten -- 53.3939 290.2294 21.2205 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.13 -0.19 -0.53 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.20 0.00 -0.00 -0.01 -0.00 0.00 -0.00 26 6 -0.06 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.06 -0.02 -0.30 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.17 0.25 -0.00 0.01 0.01 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.18 0.27 0.74 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 0.05 0.14 -0.38 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.31 0.13 -0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.04 -0.15 0.33 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.07 -0.32 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.11 0.43 0.08 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.44 -0.54 0.55 112 113 114 A A A Frequencies -- 3154.1486 3201.0654 3207.1796 Red. masses -- 1.0882 1.1033 1.0877 Frc consts -- 6.3784 6.6609 6.5920 IR Inten -- 314.4336 0.1263 10.2297 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.04 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 35 1 0.51 -0.46 0.72 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 0.74 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.40 0.47 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.16 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.07 42 1 -0.00 -0.00 -0.00 0.23 0.85 0.16 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.22 0.27 -0.27 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3210.5565 3222.1820 3226.2488 Red. masses -- 1.0890 1.0962 1.0956 Frc consts -- 6.6135 6.7055 6.7187 IR Inten -- 3.8380 29.7042 6.2668 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 0.00 0.01 -0.05 -0.01 0.00 -0.01 -0.00 27 6 -0.00 -0.01 0.01 -0.00 -0.04 0.05 -0.00 -0.01 0.01 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.01 -0.07 -0.01 0.00 -0.01 -0.00 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 -0.00 -0.01 0.01 0.01 0.05 -0.06 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.00 0.01 -0.00 -0.00 -0.03 0.02 -0.00 -0.01 0.01 38 1 0.02 -0.14 -0.02 -0.10 0.60 0.09 -0.02 0.12 0.02 39 1 0.01 0.08 -0.10 0.05 0.49 -0.58 0.01 0.10 -0.11 40 1 -0.14 0.83 0.13 -0.01 0.08 0.01 0.08 -0.47 -0.08 41 1 -0.03 -0.31 0.37 0.01 0.11 -0.13 -0.06 -0.54 0.65 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3230.4098 3233.9338 3250.6860 Red. masses -- 1.0876 1.0911 1.0959 Frc consts -- 6.6872 6.7234 6.8230 IR Inten -- 7.3502 11.0368 18.5315 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.08 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.09 0.00 0.00 0.00 -0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 0.00 -0.08 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.16 -0.45 0.87 33 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.08 0.05 34 1 -0.00 -0.02 0.00 0.03 1.00 -0.01 -0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.05 0.99 0.10 -0.00 0.02 0.00 0.00 -0.00 -0.00 37 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3264.7589 3271.9474 3812.5970 Red. masses -- 1.0937 1.0992 1.0663 Frc consts -- 6.8681 6.9330 9.1325 IR Inten -- 14.9133 0.3101 63.1617 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.98 0.20 0.01 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.01 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 0.86 -0.49 -0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.07 0.80 -0.58 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5231.15612******************** X -0.18677 -0.58943 0.78593 Y 0.00770 0.79911 0.60114 Z 0.98237 -0.11832 0.14471 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01656 0.00274 0.00261 Rotational constants (GHZ): 0.34500 0.05703 0.05429 Zero-point vibrational energy 795774.3 (Joules/Mol) 190.19461 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.36 36.62 48.05 52.37 63.65 (Kelvin) 73.28 88.04 109.74 126.49 151.06 186.07 200.35 227.01 234.08 257.92 276.65 325.61 363.75 398.41 408.86 421.11 455.07 492.18 512.53 542.27 573.15 581.80 588.73 645.67 647.56 660.26 696.10 714.73 773.74 781.15 801.18 811.47 825.12 832.49 844.49 862.02 910.32 933.88 950.14 954.03 956.74 995.08 999.57 1064.58 1066.73 1108.66 1124.44 1135.82 1166.48 1201.23 1211.06 1211.99 1219.47 1229.09 1238.01 1268.23 1270.93 1306.44 1339.36 1353.46 1386.64 1396.20 1419.27 1433.01 1470.44 1485.27 1490.03 1491.72 1570.78 1638.60 1663.91 1673.06 1692.28 1728.68 1734.70 1759.53 1780.43 1784.66 1790.29 1811.82 1831.19 1876.13 1884.15 1906.28 1919.15 1936.92 1955.80 1968.82 1997.39 2012.85 2025.43 2046.31 2074.68 2098.81 2104.27 2121.02 2126.15 2234.50 2237.52 2257.74 2266.47 2324.64 2359.22 2402.56 3332.09 4463.58 4538.12 4605.62 4614.42 4619.27 4636.00 4641.85 4647.84 4652.91 4677.01 4697.26 4707.60 5485.48 Zero-point correction= 0.303094 (Hartree/Particle) Thermal correction to Energy= 0.328084 Thermal correction to Enthalpy= 0.329028 Thermal correction to Gibbs Free Energy= 0.245128 Sum of electronic and zero-point Energies= -1754.314793 Sum of electronic and thermal Energies= -1754.289803 Sum of electronic and thermal Enthalpies= -1754.288859 Sum of electronic and thermal Free Energies= -1754.372759 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.876 96.017 176.582 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.952 Vibrational 204.099 90.055 95.628 Vibration 1 0.593 1.986 6.965 Vibration 2 0.593 1.985 6.156 Vibration 3 0.594 1.983 5.617 Vibration 4 0.594 1.982 5.446 Vibration 5 0.595 1.980 5.060 Vibration 6 0.595 1.977 4.781 Vibration 7 0.597 1.973 4.419 Vibration 8 0.599 1.965 3.985 Vibration 9 0.601 1.958 3.706 Vibration 10 0.605 1.945 3.359 Vibration 11 0.612 1.924 2.956 Vibration 12 0.615 1.914 2.814 Vibration 13 0.621 1.894 2.576 Vibration 14 0.623 1.888 2.518 Vibration 15 0.629 1.868 2.336 Vibration 16 0.634 1.851 2.206 Vibration 17 0.650 1.801 1.908 Vibration 18 0.664 1.758 1.711 Vibration 19 0.678 1.716 1.553 Vibration 20 0.683 1.703 1.508 Vibration 21 0.688 1.687 1.458 Vibration 22 0.703 1.643 1.329 Vibration 23 0.721 1.591 1.202 Vibration 24 0.732 1.562 1.139 Vibration 25 0.747 1.519 1.052 Vibration 26 0.765 1.474 0.969 Vibration 27 0.770 1.461 0.947 Vibration 28 0.774 1.450 0.929 Vibration 29 0.808 1.364 0.800 Vibration 30 0.809 1.361 0.796 Vibration 31 0.817 1.341 0.769 Vibration 32 0.840 1.286 0.700 Vibration 33 0.852 1.257 0.666 Vibration 34 0.893 1.166 0.570 Vibration 35 0.898 1.155 0.559 Vibration 36 0.912 1.125 0.530 Vibration 37 0.920 1.109 0.516 Vibration 38 0.930 1.089 0.498 Vibration 39 0.935 1.078 0.488 Vibration 40 0.944 1.060 0.473 Vibration 41 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.177370-112 -112.751119 -259.619047 Total V=0 0.459734D+27 26.662507 61.392691 Vib (Bot) 0.196669-128 -128.706264 -296.357125 Vib (Bot) 1 0.122369D+02 1.087672 2.504457 Vib (Bot) 2 0.813623D+01 0.910423 2.096327 Vib (Bot) 3 0.619867D+01 0.792299 1.824335 Vib (Bot) 4 0.568612D+01 0.754816 1.738028 Vib (Bot) 5 0.467566D+01 0.669843 1.542370 Vib (Bot) 6 0.405855D+01 0.608370 1.400825 Vib (Bot) 7 0.337444D+01 0.528201 1.216228 Vib (Bot) 8 0.270168D+01 0.431634 0.993874 Vib (Bot) 9 0.233953D+01 0.369129 0.849951 Vib (Bot) 10 0.195277D+01 0.290652 0.669251 Vib (Bot) 11 0.157666D+01 0.197737 0.455306 Vib (Bot) 12 0.146052D+01 0.164509 0.378795 Vib (Bot) 13 0.128216D+01 0.107942 0.248546 Vib (Bot) 14 0.124158D+01 0.093975 0.216384 Vib (Bot) 15 0.112072D+01 0.049496 0.113968 Vib (Bot) 16 0.104000D+01 0.017033 0.039220 Vib (Bot) 17 0.871706D+00 -0.059630 -0.137303 Vib (Bot) 18 0.770938D+00 -0.112981 -0.260148 Vib (Bot) 19 0.695446D+00 -0.157737 -0.363202 Vib (Bot) 20 0.675077D+00 -0.170646 -0.392928 Vib (Bot) 21 0.652420D+00 -0.185473 -0.427067 Vib (Bot) 22 0.595646D+00 -0.225012 -0.518109 Vib (Bot) 23 0.542094D+00 -0.265925 -0.612315 Vib (Bot) 24 0.515818D+00 -0.287504 -0.662002 Vib (Bot) 25 0.480755D+00 -0.318076 -0.732397 Vib (Bot) 26 0.447966D+00 -0.348755 -0.803038 Vib (Bot) 27 0.439354D+00 -0.357185 -0.822450 Vib (Bot) 28 0.432636D+00 -0.363877 -0.837858 Vib (Bot) 29 0.382513D+00 -0.417354 -0.960992 Vib (Bot) 30 0.380993D+00 -0.419083 -0.964974 Vib (Bot) 31 0.370973D+00 -0.430658 -0.991627 Vib (Bot) 32 0.344550D+00 -0.462748 -1.065516 Vib (Bot) 33 0.331799D+00 -0.479125 -1.103227 Vib (Bot) 34 0.295229D+00 -0.529840 -1.220003 Vib (Bot) 35 0.291007D+00 -0.536097 -1.234409 Vib (Bot) 36 0.279969D+00 -0.552891 -1.273078 Vib (Bot) 37 0.274497D+00 -0.561462 -1.292815 Vib (Bot) 38 0.267442D+00 -0.572770 -1.318851 Vib (Bot) 39 0.263723D+00 -0.578852 -1.332855 Vib (Bot) 40 0.257807D+00 -0.588706 -1.355545 Vib (Bot) 41 0.249449D+00 -0.603017 -1.388499 Vib (V=0) 0.509756D+11 10.707362 24.654613 Vib (V=0) 1 0.127471D+02 1.105412 2.545306 Vib (V=0) 2 0.865158D+01 0.937095 2.157742 Vib (V=0) 3 0.671881D+01 0.827292 1.904911 Vib (V=0) 4 0.620806D+01 0.792956 1.825849 Vib (V=0) 5 0.520232D+01 0.716197 1.649104 Vib (V=0) 6 0.458923D+01 0.661740 1.523712 Vib (V=0) 7 0.391128D+01 0.592319 1.363864 Vib (V=0) 8 0.324756D+01 0.511557 1.177904 Vib (V=0) 9 0.289237D+01 0.461253 1.062075 Vib (V=0) 10 0.251577D+01 0.400671 0.922578 Vib (V=0) 11 0.215404D+01 0.333253 0.767344 Vib (V=0) 12 0.204374D+01 0.310425 0.714781 Vib (V=0) 13 0.187620D+01 0.273280 0.629250 Vib (V=0) 14 0.183848D+01 0.264458 0.608937 Vib (V=0) 15 0.172719D+01 0.237341 0.546498 Vib (V=0) 16 0.165395D+01 0.218522 0.503166 Vib (V=0) 17 0.150492D+01 0.177514 0.408742 Vib (V=0) 18 0.141888D+01 0.151946 0.349870 Vib (V=0) 19 0.135653D+01 0.132430 0.304930 Vib (V=0) 20 0.134008D+01 0.127130 0.292727 Vib (V=0) 21 0.132198D+01 0.121225 0.279131 Vib (V=0) 22 0.127768D+01 0.106424 0.245050 Vib (V=0) 23 0.123747D+01 0.092536 0.213071 Vib (V=0) 24 0.121838D+01 0.085782 0.197521 Vib (V=0) 25 0.119363D+01 0.076871 0.177001 Vib (V=0) 26 0.117132D+01 0.068676 0.158133 Vib (V=0) 27 0.116561D+01 0.066552 0.153241 Vib (V=0) 28 0.116119D+01 0.064904 0.149447 Vib (V=0) 29 0.112954D+01 0.052900 0.121807 Vib (V=0) 30 0.112861D+01 0.052546 0.120991 Vib (V=0) 31 0.112259D+01 0.050222 0.115640 Vib (V=0) 32 0.110722D+01 0.044233 0.101851 Vib (V=0) 33 0.110008D+01 0.041422 0.095379 Vib (V=0) 34 0.108066D+01 0.033687 0.077567 Vib (V=0) 35 0.107852D+01 0.032828 0.075589 Vib (V=0) 36 0.107305D+01 0.030619 0.070502 Vib (V=0) 37 0.107039D+01 0.029543 0.068026 Vib (V=0) 38 0.106703D+01 0.028177 0.064881 Vib (V=0) 39 0.106529D+01 0.027467 0.063245 Vib (V=0) 40 0.106255D+01 0.026350 0.060673 Vib (V=0) 41 0.105877D+01 0.024802 0.057109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.265548D+08 7.424142 17.094720 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001581 0.000000136 0.000000403 2 9 0.000002018 0.000000234 -0.000000728 3 9 0.000002288 -0.000000801 -0.000000273 4 8 -0.000000280 -0.000000579 0.000000430 5 1 -0.000000416 -0.000000002 0.000000121 6 7 0.000000967 -0.000002583 0.000001262 7 7 0.000001744 -0.000002335 0.000000819 8 7 0.000001117 -0.000002075 0.000000999 9 7 -0.000000567 0.000000581 -0.000000190 10 7 -0.000002463 0.000002865 -0.000001031 11 6 0.000002133 -0.000002618 0.000001073 12 6 0.000000508 -0.000002210 0.000001213 13 6 0.000000709 -0.000001614 0.000000761 14 6 0.000000500 -0.000000640 0.000000275 15 6 0.000001329 -0.000000356 -0.000000209 16 6 0.000001295 -0.000000155 -0.000000280 17 6 0.000002056 0.000000014 -0.000000620 18 6 0.000002967 -0.000000019 -0.000000850 19 6 0.000002975 -0.000000386 -0.000000756 20 6 0.000002191 -0.000000419 -0.000000296 21 6 0.000000310 -0.000000195 -0.000000002 22 6 -0.000000588 0.000000193 0.000000044 23 6 -0.000002196 0.000000646 0.000000264 24 6 -0.000001467 0.000000813 -0.000000036 25 6 -0.000001712 0.000001270 -0.000000267 26 6 -0.000002638 0.000001517 -0.000000129 27 6 -0.000002830 0.000001927 -0.000000340 28 6 -0.000002102 0.000002105 -0.000000658 29 6 -0.000001173 0.000001842 -0.000000790 30 6 -0.000000987 0.000001447 -0.000000591 31 6 -0.000002300 0.000002516 -0.000000867 32 1 0.000002577 -0.000002900 0.000001015 33 1 -0.000000223 -0.000002066 0.000001343 34 1 0.000000646 -0.000000143 -0.000000110 35 1 0.000003519 0.000000155 -0.000001145 36 1 0.000000916 -0.000000145 -0.000000182 37 1 -0.000002901 0.000000800 0.000000382 38 1 -0.000003206 0.000001373 0.000000107 39 1 -0.000003547 0.000002111 -0.000000237 40 1 -0.000000610 0.000001988 -0.000001043 41 1 -0.000000268 0.000001253 -0.000000698 42 1 0.000001232 -0.000001735 0.000000710 43 1 0.000000055 -0.000001808 0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000097 RMS 0.000000019 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 --- 0.00262 0.00454 0.00477 0.00631 0.00771 Eigenvalues --- 0.00898 0.01252 0.01297 0.01452 0.01522 Eigenvalues --- 0.01532 0.01713 0.01757 0.01800 0.01875 Eigenvalues --- 0.02021 0.02060 0.02225 0.02253 0.02294 Eigenvalues --- 0.02377 0.02520 0.02571 0.02656 0.02681 Eigenvalues --- 0.02761 0.02833 0.02966 0.03186 0.03441 Eigenvalues --- 0.03651 0.04125 0.04391 0.04563 0.05245 Eigenvalues --- 0.05739 0.05764 0.06156 0.06599 0.07106 Eigenvalues --- 0.07728 0.07952 0.08082 0.09625 0.10570 Eigenvalues --- 0.10606 0.10837 0.10957 0.11189 0.11484 Eigenvalues --- 0.11617 0.11734 0.11798 0.12585 0.12851 Eigenvalues --- 0.12990 0.15035 0.15297 0.15692 0.16612 Eigenvalues --- 0.17380 0.17701 0.17781 0.17994 0.19174 Eigenvalues --- 0.19357 0.19643 0.20268 0.20893 0.21750 Eigenvalues --- 0.22429 0.23185 0.23360 0.23609 0.25900 Eigenvalues --- 0.26256 0.28131 0.28509 0.29404 0.29771 Eigenvalues --- 0.30578 0.31403 0.32556 0.34400 0.34557 Eigenvalues --- 0.34987 0.35229 0.35583 0.36240 0.36368 Eigenvalues --- 0.36389 0.36638 0.36841 0.36996 0.37101 Eigenvalues --- 0.37194 0.37456 0.37546 0.37880 0.38331 Eigenvalues --- 0.38961 0.38982 0.40021 0.41128 0.41653 Eigenvalues --- 0.43043 0.43303 0.44470 0.45909 0.46064 Eigenvalues --- 0.46623 0.46969 0.47778 0.48995 0.50916 Eigenvalues --- 0.51550 0.51797 0.52343 0.52546 0.53218 Eigenvalues --- 0.57367 0.60597 1.20427 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37575 0.00000 0.00000 0.00000 0.00000 3.37575 R2 3.19116 0.00000 0.00000 0.00000 0.00000 3.19117 R3 2.55311 -0.00000 0.00000 -0.00000 -0.00000 2.55311 R4 2.59628 -0.00000 0.00000 -0.00000 -0.00000 2.59628 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.67633 0.00000 0.00000 0.00000 0.00000 2.67633 R7 2.57143 0.00000 0.00000 0.00000 0.00000 2.57143 R8 2.49930 0.00000 0.00000 -0.00000 -0.00000 2.49930 R9 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R10 2.50390 -0.00000 0.00000 -0.00000 -0.00000 2.50390 R11 2.55138 -0.00000 0.00000 0.00000 0.00000 2.55138 R12 2.72718 -0.00000 0.00000 -0.00000 -0.00000 2.72718 R13 2.54045 0.00000 0.00000 -0.00000 -0.00000 2.54045 R14 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R15 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 R16 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R17 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R18 2.93092 0.00000 0.00000 0.00000 0.00000 2.93092 R19 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.94875 0.00000 0.00000 0.00000 0.00000 2.94875 R22 2.79126 0.00000 0.00000 -0.00000 -0.00000 2.79126 R23 2.63836 -0.00000 0.00000 -0.00000 -0.00000 2.63836 R24 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R25 2.62335 -0.00000 0.00000 -0.00000 -0.00000 2.62335 R26 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R28 2.60898 -0.00000 0.00000 -0.00000 -0.00000 2.60898 R29 2.05834 -0.00000 0.00000 -0.00000 -0.00000 2.05834 R30 2.58799 -0.00000 0.00000 -0.00000 -0.00000 2.58799 R31 2.60767 0.00000 0.00000 0.00000 0.00000 2.60767 R32 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.76891 0.00000 0.00000 0.00000 0.00000 2.76891 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65210 0.00000 0.00000 0.00000 0.00000 2.65210 R38 2.61658 0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65341 -0.00000 0.00000 -0.00000 -0.00000 2.65341 R43 2.69212 -0.00000 0.00000 -0.00000 -0.00000 2.69212 R44 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R45 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54885 0.00000 0.00000 0.00000 0.00000 1.54885 A2 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A3 1.78271 0.00000 0.00000 0.00000 0.00000 1.78271 A4 1.77509 0.00000 0.00000 0.00000 0.00000 1.77509 A5 1.91583 -0.00000 0.00000 -0.00000 -0.00000 1.91583 A6 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A7 2.25362 0.00000 0.00000 0.00000 0.00000 2.25362 A8 1.95257 0.00000 0.00000 0.00000 0.00000 1.95257 A9 2.02152 -0.00000 0.00000 -0.00000 -0.00000 2.02152 A10 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A11 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A12 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A13 2.21879 -0.00000 0.00000 -0.00000 -0.00000 2.21879 A14 2.13489 0.00000 0.00000 0.00000 0.00000 2.13489 A15 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A16 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A17 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A18 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A19 1.88681 -0.00000 0.00000 -0.00000 -0.00000 1.88681 A20 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A21 1.81916 -0.00000 0.00000 -0.00000 -0.00000 1.81916 A22 1.94330 -0.00000 0.00000 -0.00000 -0.00000 1.94330 A23 1.95909 0.00000 0.00000 0.00000 0.00000 1.95909 A24 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A25 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A26 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A27 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A28 2.12233 -0.00000 0.00000 -0.00000 -0.00000 2.12233 A29 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 A30 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A31 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A32 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A33 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A34 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A35 2.12920 -0.00000 0.00000 -0.00000 -0.00000 2.12920 A36 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 A37 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 A38 2.14910 0.00000 0.00000 0.00000 0.00000 2.14910 A39 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A40 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 A41 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A42 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A43 2.23311 0.00000 0.00000 0.00000 0.00000 2.23311 A44 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A45 2.00709 -0.00000 0.00000 -0.00000 -0.00000 2.00709 A46 1.96760 -0.00000 0.00000 -0.00000 -0.00000 1.96760 A47 2.18608 0.00000 0.00000 0.00000 0.00000 2.18608 A48 2.12804 -0.00000 0.00000 -0.00000 -0.00000 2.12804 A49 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A50 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A51 2.23214 0.00000 0.00000 0.00000 0.00000 2.23214 A52 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A53 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A54 2.18108 0.00000 0.00000 0.00000 0.00000 2.18108 A55 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A56 2.08570 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A57 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A58 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A59 2.10386 -0.00000 0.00000 -0.00000 -0.00000 2.10386 A60 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A61 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A62 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A63 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A64 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A65 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A67 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A71 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A74 3.14177 0.00000 0.00000 0.00000 0.00000 3.14177 D1 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D2 3.06943 0.00000 0.00000 0.00000 0.00000 3.06943 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D5 -2.98256 -0.00000 0.00000 -0.00000 -0.00000 -2.98256 D6 -0.93803 0.00000 0.00000 -0.00000 -0.00000 -0.93803 D7 1.21066 0.00000 0.00000 -0.00000 -0.00000 1.21066 D8 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D9 3.13428 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -2.95903 D47 -1.81544 0.00000 0.00000 0.00000 0.00000 -1.81544 D48 1.30040 0.00000 0.00000 0.00000 0.00000 1.30040 D49 2.37538 0.00000 0.00000 0.00000 0.00000 2.37538 D50 -0.79196 -0.00000 0.00000 -0.00000 -0.00000 -0.79196 D51 -3.04085 0.00000 0.00000 0.00000 0.00000 -3.04085 D52 0.04488 0.00000 0.00000 -0.00000 -0.00000 0.04488 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D55 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03185 0.00000 0.00000 0.00000 0.00000 -3.03185 D58 0.04799 -0.00000 0.00000 -0.00000 -0.00000 0.04799 D59 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D60 -0.03599 0.00000 0.00000 0.00000 0.00000 -0.03599 D61 0.05605 0.00000 0.00000 0.00000 0.00000 0.05605 D62 -3.12320 0.00000 0.00000 0.00000 0.00000 -3.12320 D63 -3.11991 0.00000 0.00000 0.00000 0.00000 -3.11991 D64 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D65 0.05977 -0.00000 0.00000 -0.00000 -0.00000 0.05977 D66 -3.04431 -0.00000 0.00000 -0.00000 -0.00000 -3.04431 D67 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D68 3.07297 -0.00000 0.00000 -0.00000 -0.00000 3.07297 D69 3.05418 -0.00000 0.00000 -0.00000 -0.00000 3.05417 D70 -0.02421 0.00000 0.00000 0.00000 0.00000 -0.02421 D71 0.03387 0.00000 0.00000 0.00000 0.00000 0.03387 D72 3.11296 -0.00000 0.00000 -0.00000 -0.00000 3.11296 D73 -3.08241 0.00000 0.00000 0.00000 0.00000 -3.08241 D74 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D75 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D76 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D77 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D78 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D79 -3.08458 -0.00000 0.00000 0.00000 0.00000 -3.08458 D80 0.05399 -0.00000 0.00000 0.00000 0.00000 0.05399 D81 0.06361 0.00000 0.00000 0.00000 0.00000 0.06361 D82 -3.08100 0.00000 0.00000 0.00000 0.00000 -3.08100 D83 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D84 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13424 D87 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D88 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D89 -0.00174 0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D91 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D92 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D93 3.13534 0.00000 0.00000 -0.00000 -0.00000 3.13534 D94 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D95 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D96 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D97 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D100 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D101 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D102 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-3.734951D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7864 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6887 -DE/DX = 0.0 ! ! R3 R(2,17) 1.351 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3739 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4163 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3607 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3226 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.325 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3501 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4432 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3443 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3425 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1689 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0802 -DE/DX = 0.0 ! ! R18 R(13,14) 1.551 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5604 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4771 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3962 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3944 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3882 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3961 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3806 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0892 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3695 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3799 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4034 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4652 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4028 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4034 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4034 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4041 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4246 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3838 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0844 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7425 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.663 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1417 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.7052 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7689 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6675 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.123 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.8742 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8247 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.017 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1555 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5518 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1275 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3203 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.3537 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.8183 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5123 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4826 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.106 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5563 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2301 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3427 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2476 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.8092 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6136 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.459 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7361 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.6004 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3032 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.017 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7506 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.1563 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3986 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5723 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9943 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.2477 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.5806 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1345 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.1963 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.6816 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.0913 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.1324 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9475 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.04 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9978 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7353 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2532 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9274 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8875 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2177 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8922 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7495 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.283 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9664 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4488 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.502 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.049 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7211 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5425 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7357 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7711 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3595 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8692 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9591 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9731 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0677 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7581 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.82 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4219 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7416 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9744 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.284 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0057 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.01 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.8397 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.8652 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.3089 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7728 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8879 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7453 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.3659 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1806 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5812 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6665 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.556 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7581 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.8085 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.358 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0547 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9477 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2622 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.2381 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.9718 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.9534 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.3995 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.5378 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6066 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0405 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.9022 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1484 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.6813 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9295 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4119 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0432 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.84 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.1128 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1704 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.9464 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.3264 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.2978 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.181 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5462 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.786 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.7766 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.5379 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.4527 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4781 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.5313 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.9353 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.5402 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.017 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5076 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 136.0995 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.376 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.2281 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.5716 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0077 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.792 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.6247 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8373 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.7123 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.7496 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9048 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0622 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.2114 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.946 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.7576 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.3916 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.4245 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.4263 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.678 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.0682 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.9914 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.3874 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 1.9407 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.3596 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6093 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1904 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2767 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.917 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1363 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.504 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7337 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.0934 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.6446 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5283 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9216 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2494 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0937 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5785 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.931 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0914 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0997 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9227 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0362 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9174 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6418 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2394 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0168 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9358 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.865 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.054 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0109 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9891 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9299 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0701 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.048 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9747 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.952 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.444806D+01 0.113058D+02 0.377123D+02 x 0.742919D-03 0.188831D-02 0.629873D-02 y -0.369046D+01 -0.938021D+01 -0.312890D+02 z 0.248310D+01 0.631141D+01 0.210526D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.644204D+03 0.954611D+02 0.106215D+03 aniso 0.100334D+04 0.148679D+03 0.165428D+03 xx 0.209632D+03 0.310643D+02 0.345636D+02 yx -0.517476D+02 -0.766820D+01 -0.853203D+01 yy 0.510518D+03 0.756510D+02 0.841731D+02 zx -0.109194D+02 -0.161809D+01 -0.180037D+01 zy -0.260661D+03 -0.386260D+02 -0.429772D+02 zz 0.121246D+04 0.179668D+03 0.199908D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.10833075 17.84233117 -0.19731641 9 0.07574816 9.44981340 -10.42388135 9 5.34492145 18.29143452 -10.85016040 8 4.85342254 14.18291000 -3.97588697 1 3.05917282 13.98182412 -3.69315590 7 9.34911214 9.09939339 -7.92497154 7 9.07045174 12.80046300 -10.09655292 7 8.77066841 13.19492226 -7.57118256 7 3.34789288 21.93999800 -2.86362030 7 0.15621095 34.80763588 2.70123046 6 9.41719252 10.32229895 -10.18597030 6 8.92039574 10.97257386 -6.32688312 6 8.08559449 15.65716794 -6.61957584 6 5.21352157 15.82362901 -6.05942188 6 3.72706923 14.89106300 -8.42921337 6 2.43955850 12.58974596 -8.34435762 6 1.31873379 11.67721375 -10.53364600 6 1.37134108 13.02869052 -12.79891685 6 2.69782740 15.27427419 -12.86651445 6 3.86581804 16.16083443 -10.73403057 6 4.47705790 18.45170378 -5.47464907 6 3.94014890 19.48523052 -3.14151413 6 3.41050982 20.57858823 1.28911426 6 3.07057976 22.57500565 -0.42310111 6 2.44609026 25.17939684 0.27976447 6 2.27125364 25.92283132 2.81828396 6 1.68214559 28.39265536 3.45028117 6 1.25569365 30.17627392 1.53446082 6 1.42809900 29.45212043 -1.01239094 6 2.01837500 26.97843522 -1.62132336 6 0.65158610 32.72022257 2.17548708 1 9.74991006 9.36460986 -11.96035932 1 8.71261173 10.84018074 -4.30053898 1 2.37471443 11.45385600 -6.64271401 1 0.31197740 12.29892433 -14.40575978 1 4.37744776 19.76368981 -7.04715812 1 3.25827308 20.63260605 3.32666847 1 2.60562718 24.57275180 4.32479176 1 1.55236173 28.95585000 5.41617089 1 1.09802265 30.83411579 -2.48953983 1 2.15647068 26.40181805 -3.58288660 1 8.62512004 17.05049070 -8.03278512 1 9.10467084 16.02526179 -4.86170073 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.444806D+01 0.113058D+02 0.377123D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.444806D+01 0.113058D+02 0.377123D+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 0.644204D+03 0.954611D+02 0.106215D+03 aniso 0.100334D+04 0.148679D+03 0.165428D+03 xx 0.209626D+03 0.310634D+02 0.345627D+02 yx -0.380662D+02 -0.564084D+01 -0.627628D+01 yy 0.752248D+03 0.111472D+03 0.124029D+03 zx 0.366734D+02 0.543444D+01 0.604663D+01 zy 0.423309D+03 0.627279D+02 0.697942D+02 zz 0.970737D+03 0.143848D+03 0.160053D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\25-Feb-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.174857177,5.357613459, 7.7749625955\F,0.0396075995,7.3681351523,1.0695912256\F,2.8283123833,1 0.1674358259,4.8250824288\O,2.5686365926,5.9355903404,5.0520158064\H,1 .6191760754,5.751971166,5.0474096796\N,4.947064771,6.1679164005,1.6531 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