Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_chlorobenzene.com Output=isavuconazole_2113413_M06L_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-9589.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= 9591. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 24-Feb-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 10 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 16 forward-backward iterations Rare condition: small coef for last iteration: -0.888D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Error on total polarization charges = 0.00829 SCF Done: E(RM06L) = -1754.61178066 A.U. after 25 cycles NFock= 25 Conv=0.15D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60465 -24.53290 -24.53274 -19.02898 -14.28509 Alpha occ. eigenvalues -- -14.21961 -14.21770 -14.20088 -14.18865 -10.17564 Alpha occ. eigenvalues -- -10.15814 -10.15508 -10.14912 -10.13826 -10.13159 Alpha occ. eigenvalues -- -10.13068 -10.12952 -10.12187 -10.11602 -10.11501 Alpha occ. eigenvalues -- -10.11108 -10.10890 -10.10199 -10.10008 -10.09900 Alpha occ. eigenvalues -- -10.09613 -10.09053 -10.08118 -10.07826 -10.06283 Alpha occ. eigenvalues -- -7.95755 -5.86897 -5.86485 -5.86122 -1.20735 Alpha occ. eigenvalues -- -1.20276 -1.05080 -1.04047 -0.95733 -0.88140 Alpha occ. eigenvalues -- -0.87706 -0.85172 -0.84067 -0.81724 -0.79909 Alpha 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0.495519 30 C 0.504397 -0.061454 -0.043703 -0.043800 0.495519 4.978895 31 C 0.000629 0.004714 -0.039815 0.269040 -0.039846 0.004209 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 -0.003347 0.001542 0.000077 -0.000000 0.000001 -0.000175 38 H -0.035179 0.370679 -0.026338 0.002369 0.000544 0.003774 39 H 0.001420 -0.024572 0.375517 -0.035461 0.003222 0.000506 40 H 0.001537 0.000443 0.003322 -0.036313 0.376017 -0.024490 41 H -0.035788 0.003610 0.000468 0.002401 -0.030060 0.375464 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 -0.000004 -0.000000 0.004089 2 F 0.000000 -0.000000 0.000000 -0.000954 -0.000150 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.013920 4 O 0.000000 0.000000 0.002801 0.009016 -0.000000 0.002624 5 H 0.000000 0.000000 -0.000099 -0.001615 0.000000 0.000022 6 N 0.000000 -0.039994 -0.027979 0.000067 0.000000 -0.000000 7 N 0.000000 -0.046762 0.002734 -0.000053 -0.000002 -0.000005 8 N 0.000000 0.005056 -0.041034 0.000101 -0.000000 -0.000008 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000687 10 N 0.873756 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404501 0.006016 -0.000029 0.000002 -0.000000 12 C 0.000000 0.006225 0.390394 0.000655 -0.000000 -0.000005 13 C 0.000000 -0.000125 0.002178 -0.000654 0.000001 -0.000510 14 C 0.000000 0.000001 -0.000153 -0.007221 0.000011 -0.025113 15 C -0.000000 -0.000007 0.000079 -0.040194 0.000616 -0.006862 16 C 0.000000 -0.000001 0.000021 0.363672 0.003811 -0.000192 17 C 0.000000 0.000005 -0.000001 -0.019476 -0.041174 0.000002 18 C 0.000000 0.000011 0.000000 0.004906 0.366848 -0.000011 19 C -0.000000 0.000003 0.000000 0.000194 -0.026737 0.000145 20 C 0.000000 0.000001 -0.000004 0.002558 0.001762 -0.000106 21 C -0.000000 -0.000000 0.000026 0.000412 0.000001 0.359282 22 C -0.000000 -0.000000 -0.000000 -0.000011 -0.000000 -0.030545 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000050 24 C -0.000007 0.000000 0.000000 -0.000000 0.000000 0.000336 25 C 0.000629 0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004714 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039815 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.269040 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039846 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004209 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.659073 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.499881 -0.000096 0.000000 0.000000 0.000000 33 H -0.000000 -0.000096 0.468606 0.000043 0.000000 -0.000001 34 H -0.000000 0.000000 0.000043 0.528109 -0.000137 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000137 0.523807 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000024 0.000000 0.478243 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000172 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003424 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003640 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000145 -0.000000 -0.000000 0.000000 -0.000000 0.000065 42 H 0.000000 -0.000020 -0.000103 -0.000004 -0.000000 0.000013 43 H 0.000000 0.000006 0.000539 -0.000011 -0.000000 0.000102 37 38 39 40 41 42 1 S -0.027937 0.000009 -0.000000 -0.000000 0.000068 -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 0.008885 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002709 5 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000190 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003285 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.031193 9 N 0.003533 -0.000011 0.000001 -0.000004 0.013887 0.000002 10 N 0.000000 -0.000000 0.000721 0.000692 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000131 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003516 13 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.383966 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.032067 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005395 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000087 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 0.000067 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000495 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000020 -0.001303 22 C 0.002791 -0.000002 -0.000000 0.000000 -0.000278 0.000255 23 C 0.362456 0.003665 0.000003 0.000002 0.000502 0.000000 24 C -0.008917 -0.008208 -0.000143 -0.000129 -0.009032 0.000000 25 C -0.003347 -0.035179 0.001420 0.001537 -0.035788 0.000000 26 C 0.001542 0.370679 -0.024572 0.000443 0.003610 0.000000 27 C 0.000077 -0.026338 0.375517 0.003322 0.000468 -0.000000 28 C -0.000000 0.002369 -0.035461 -0.036313 0.002401 0.000000 29 C 0.000001 0.000544 0.003222 0.376017 -0.030060 0.000000 30 C -0.000175 0.003774 0.000506 -0.024490 0.375464 0.000000 31 C 0.000000 -0.000172 -0.003424 -0.003640 -0.000145 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000103 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000065 0.000013 37 H 0.446628 0.000660 0.000001 0.000000 -0.000006 0.000000 38 H 0.000660 0.534022 -0.003731 0.000016 -0.000143 0.000000 39 H 0.000001 -0.003731 0.498519 -0.000137 0.000016 0.000000 40 H 0.000000 0.000016 -0.000137 0.499012 -0.003440 0.000000 41 H -0.000006 -0.000143 0.000016 -0.003440 0.503615 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.493071 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018360 43 1 S 0.000681 2 F -0.000000 3 F 0.000124 4 O -0.001659 5 H -0.000190 6 N 0.000071 7 N 0.002595 8 N -0.036083 9 N -0.000020 10 N 0.000000 11 C -0.000259 12 C -0.001296 13 C 0.389829 14 C -0.039803 15 C 0.005383 16 C 0.000028 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000026 21 C -0.002666 22 C 0.001100 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.000539 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 -0.018360 43 H 0.514453 Mulliken charges: 1 1 S 0.368640 2 F -0.327228 3 F -0.334769 4 O -0.600000 5 H 0.360713 6 N -0.515858 7 N -0.297260 8 N -0.274073 9 N -0.514924 10 N -0.516883 11 C 0.191663 12 C 0.263724 13 C -0.082267 14 C 0.234967 15 C -0.018461 16 C -0.244922 17 C 0.415463 18 C -0.241900 19 C -0.162021 20 C 0.367645 21 C -0.132398 22 C 0.078123 23 C -0.386032 24 C 0.320358 25 C 0.064461 26 C -0.158741 27 C -0.137096 28 C 0.065697 29 C -0.131659 30 C -0.146043 31 C 0.275627 32 H 0.171314 33 H 0.196007 34 H 0.160670 35 H 0.171351 36 H 0.203817 37 H 0.222770 38 H 0.158044 39 H 0.187542 40 H 0.187112 41 H 0.178817 42 H 0.192592 43 H 0.185417 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.368640 2 F -0.327228 3 F -0.334769 4 O -0.239287 6 N -0.515858 7 N -0.297260 8 N -0.274073 9 N -0.514924 10 N -0.516883 11 C 0.362977 12 C 0.459731 13 C 0.295741 14 C 0.234967 15 C -0.018461 16 C -0.084251 17 C 0.415463 18 C -0.070549 19 C -0.162021 20 C 0.367645 21 C 0.071419 22 C 0.078123 23 C -0.163262 24 C 0.320358 25 C 0.064461 26 C -0.000697 27 C 0.050446 28 C 0.065697 29 C 0.055453 30 C 0.032774 31 C 0.275627 Electronic spatial extent (au): = 102098.9128 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0389 Y= -7.4495 Z= 3.7034 Tot= 8.3194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.1771 YY= -285.2251 ZZ= -213.9816 XY= -10.2960 XZ= 31.8841 YZ= -46.1127 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.9509 YY= -58.0972 ZZ= 13.1463 XY= -10.2960 XZ= 31.8841 YZ= -46.1127 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1147.6562 YYY= -5267.7703 ZZZ= -5524.7189 XYY= -533.2046 XXY= -1396.9066 XXZ= -1161.0907 XZZ= -0.2356 YZZ= -2477.8641 YYZ= -2042.4911 XYZ= 153.2808 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7364.0116 YYYY= -76442.5560 ZZZZ= -115733.7766 XXXY= -8403.6329 XXXZ= -5588.5386 YYYX= -10190.1791 YYYZ= -37337.5323 ZZZX= -1736.8037 ZZZY= -53847.4831 XXYY= -12325.6894 XXZZ= -12536.4901 YYZZ= -36626.9455 XXYZ= -9050.0770 YYXZ= -1279.6791 ZZXY= -515.8048 N-N= 2.810349274074D+03 E-N=-9.728492325624D+03 KE= 1.743348038660D+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 -0.001112414 0.001540222 0.003118349 2 9 -0.001121496 -0.002071782 -0.002227814 3 9 0.001807060 0.001940003 0.001906839 4 8 -0.003880951 0.001606703 -0.000093951 5 1 0.004035266 -0.000377951 -0.000148743 6 7 0.000155306 0.001174619 -0.001875699 7 7 0.000336300 -0.001811800 -0.000185548 8 7 -0.000547580 -0.001308025 -0.001708916 9 7 -0.000195154 0.000669970 0.000901280 10 7 -0.000167091 0.000261343 0.000627749 11 6 0.000750343 0.002230434 -0.004000883 12 6 -0.000865693 -0.001330015 0.005428823 13 6 0.001540049 0.000632323 0.003684147 14 6 -0.001072625 -0.003806206 -0.000652883 15 6 0.001220530 0.000547491 0.001577868 16 6 0.000606664 -0.002170133 -0.001090612 17 6 0.000788780 0.002660136 0.002516108 18 6 -0.001588514 -0.003139875 -0.001151544 19 6 0.001991967 0.008422612 0.001519529 20 6 -0.004056846 -0.005906809 -0.004363157 21 6 0.000263140 0.001555444 0.001167892 22 6 0.000322701 -0.002459313 -0.001067336 23 6 0.001061947 -0.003223689 -0.002526767 24 6 -0.000202414 0.002568979 -0.000444750 25 6 -0.000220851 0.000279384 0.000558948 26 6 0.000443184 -0.002780231 -0.000407642 27 6 -0.000298172 -0.001506167 0.002177875 28 6 0.000237713 -0.000477755 -0.000831344 29 6 -0.000428914 0.003099862 0.000292190 30 6 0.000107607 0.001006202 -0.001008989 31 6 0.000343247 -0.000431099 -0.001341005 32 1 -0.000122974 -0.000522433 0.001076518 33 1 0.000209829 0.001769052 -0.000380712 34 1 -0.000388858 0.001392647 0.000798045 35 1 0.000739459 -0.000585182 0.000628374 36 1 0.000260427 -0.001093138 -0.000198049 37 1 0.000233014 0.001106213 -0.001128918 38 1 -0.000348297 0.001883248 0.000520972 39 1 0.000252899 0.000760011 -0.001597749 40 1 0.000311832 -0.001533392 -0.000600259 41 1 -0.000306947 -0.000548737 0.001623787 42 1 -0.000283676 -0.001423789 0.000109593 43 1 -0.000809799 0.001400624 -0.001201614 ------------------------------------------------------------------- Cartesian Forces: Max 0.008422612 RMS 0.001875630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005003444 RMS 0.000979872 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01091 0.01165 0.01220 Eigenvalues --- 0.01395 0.01395 0.01446 0.01567 0.01717 Eigenvalues --- 0.01753 0.01753 0.01799 0.01829 0.01927 Eigenvalues --- 0.02010 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02152 0.02168 0.02169 0.02172 0.02173 Eigenvalues --- 0.02194 0.02204 0.02209 0.02213 0.02261 Eigenvalues --- 0.02283 0.02312 0.02315 0.02418 0.02453 Eigenvalues --- 0.02472 0.02512 0.04382 0.05509 0.05676 Eigenvalues --- 0.07106 0.07398 0.09344 0.12751 0.15949 Eigenvalues --- 0.15982 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17054 0.17568 0.22000 0.22000 0.22042 Eigenvalues --- 0.22964 0.23128 0.23309 0.23479 0.23649 Eigenvalues --- 0.23909 0.24000 0.24700 0.24784 0.24960 Eigenvalues --- 0.24964 0.24970 0.24973 0.24992 0.24999 Eigenvalues --- 0.25000 0.25000 0.26447 0.26595 0.27750 Eigenvalues --- 0.34099 0.34708 0.34810 0.34907 0.35010 Eigenvalues --- 0.35101 0.35132 0.35149 0.35187 0.35213 Eigenvalues --- 0.35357 0.35541 0.35609 0.35646 0.36261 Eigenvalues --- 0.39613 0.41429 0.41657 0.42096 0.42254 Eigenvalues --- 0.42624 0.44111 0.44218 0.45110 0.45141 Eigenvalues --- 0.46121 0.46160 0.46670 0.46851 0.48296 Eigenvalues --- 0.48539 0.49884 0.50257 0.51262 0.52777 Eigenvalues --- 0.53148 0.53150 0.53658 0.55246 0.56432 Eigenvalues --- 0.57698 0.61393 1.22432 RFO step: Lambda=-7.91531095D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204005 RMS(Int)= 0.00027184 Iteration 2 RMS(Cart)= 0.00049524 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38953 -0.00140 0.00000 -0.00533 -0.00533 3.38420 R2 3.21401 -0.00346 0.00000 -0.00977 -0.00977 3.20424 R3 2.53881 0.00319 0.00000 0.00564 0.00564 2.54445 R4 2.57162 0.00325 0.00000 0.00614 0.00614 2.57776 R5 1.83514 -0.00392 0.00000 -0.00737 -0.00737 1.82777 R6 2.68801 -0.00122 0.00000 -0.00289 -0.00289 2.68512 R7 2.57122 0.00029 0.00000 0.00092 0.00092 2.57215 R8 2.49092 0.00366 0.00000 0.00600 0.00600 2.49692 R9 2.57491 0.00087 0.00000 0.00131 0.00131 2.57622 R10 2.50203 0.00036 0.00000 0.00066 0.00066 2.50269 R11 2.55822 -0.00230 0.00000 -0.00449 -0.00449 2.55373 R12 2.72082 0.00151 0.00000 0.00379 0.00379 2.72461 R13 2.53329 0.00071 0.00000 0.00131 0.00131 2.53460 R14 2.54507 -0.00096 0.00000 -0.00164 -0.00164 2.54343 R15 2.20801 0.00070 0.00000 0.00057 0.00057 2.20858 R16 2.04697 -0.00120 0.00000 -0.00336 -0.00336 2.04360 R17 2.04639 -0.00174 0.00000 -0.00488 -0.00488 2.04151 R18 2.92688 0.00027 0.00000 0.00096 0.00096 2.92784 R19 2.06152 -0.00140 0.00000 -0.00403 -0.00403 2.05749 R20 2.07163 -0.00200 0.00000 -0.00586 -0.00586 2.06577 R21 2.95316 0.00046 0.00000 0.00174 0.00174 2.95490 R22 2.78811 -0.00007 0.00000 -0.00020 -0.00020 2.78791 R23 2.63833 -0.00062 0.00000 -0.00156 -0.00156 2.63676 R24 2.63674 0.00042 0.00000 0.00091 0.00091 2.63765 R25 2.62482 -0.00017 0.00000 -0.00057 -0.00058 2.62424 R26 2.05098 -0.00139 0.00000 -0.00393 -0.00393 2.04705 R27 2.64303 0.00037 0.00000 0.00080 0.00080 2.64383 R28 2.58854 0.00337 0.00000 0.00680 0.00681 2.59535 R29 2.05984 -0.00111 0.00000 -0.00317 -0.00317 2.05667 R30 2.57893 0.00129 0.00000 0.00269 0.00269 2.58162 R31 2.61369 -0.00105 0.00000 -0.00216 -0.00216 2.61153 R32 2.05330 -0.00112 0.00000 -0.00318 -0.00318 2.05012 R33 2.63832 0.00201 0.00000 0.00434 0.00434 2.64266 R34 2.04806 -0.00157 0.00000 -0.00440 -0.00440 2.04366 R35 2.76975 0.00003 0.00000 0.00008 0.00008 2.76983 R36 2.65009 0.00040 0.00000 0.00088 0.00088 2.65096 R37 2.65117 0.00069 0.00000 0.00152 0.00152 2.65269 R38 2.61643 -0.00045 0.00000 -0.00092 -0.00092 2.61551 R39 2.05659 -0.00196 0.00000 -0.00560 -0.00560 2.05099 R40 2.65179 0.00043 0.00000 0.00097 0.00097 2.65276 R41 2.05433 -0.00173 0.00000 -0.00491 -0.00491 2.04943 R42 2.65217 0.00037 0.00000 0.00082 0.00082 2.65299 R43 2.69363 -0.00075 0.00000 -0.00180 -0.00180 2.69183 R44 2.61608 -0.00071 0.00000 -0.00148 -0.00148 2.61459 R45 2.05461 -0.00164 0.00000 -0.00465 -0.00465 2.04996 R46 2.05373 -0.00163 0.00000 -0.00462 -0.00462 2.04911 A1 1.54605 0.00025 0.00000 0.00043 0.00041 1.54646 A2 1.87845 0.00189 0.00000 0.01174 0.01174 1.89019 A3 1.78035 0.00090 0.00000 0.00538 0.00538 1.78573 A4 1.77152 0.00190 0.00000 0.00689 0.00690 1.77842 A5 1.91379 -0.00015 0.00000 -0.00120 -0.00121 1.91258 A6 2.09627 0.00149 0.00000 0.00685 0.00684 2.10311 A7 2.26261 -0.00132 0.00000 -0.00447 -0.00448 2.25813 A8 1.95764 -0.00111 0.00000 -0.00396 -0.00396 1.95368 A9 2.02695 -0.00214 0.00000 -0.00873 -0.00872 2.01822 A10 2.14359 0.00112 0.00000 0.00468 0.00468 2.14827 A11 2.11260 0.00102 0.00000 0.00405 0.00405 2.11665 A12 1.93195 -0.00050 0.00000 -0.00228 -0.00228 1.92967 A13 2.21437 0.00078 0.00000 0.00444 0.00444 2.21881 A14 2.13686 -0.00028 0.00000 -0.00217 -0.00217 2.13469 A15 1.95107 -0.00072 0.00000 -0.00291 -0.00292 1.94816 A16 1.87751 0.00047 0.00000 0.00499 0.00499 1.88250 A17 1.91409 0.00006 0.00000 -0.00193 -0.00194 1.91215 A18 1.92528 0.00025 0.00000 0.00273 0.00273 1.92800 A19 1.88291 0.00021 0.00000 -0.00063 -0.00063 1.88228 A20 1.91303 -0.00027 0.00000 -0.00233 -0.00233 1.91070 A21 1.81719 -0.00014 0.00000 -0.00034 -0.00032 1.81687 A22 1.93543 0.00004 0.00000 0.00418 0.00417 1.93961 A23 1.95086 0.00071 0.00000 0.00662 0.00661 1.95747 A24 1.89793 0.00048 0.00000 0.00035 0.00032 1.89826 A25 1.94987 -0.00092 0.00000 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2.04667 -0.00019 0.00000 -0.00112 -0.00112 2.04555 A45 2.00205 0.00007 0.00000 0.00052 0.00052 2.00257 A46 1.96447 0.00071 0.00000 0.00280 0.00279 1.96726 A47 2.18343 0.00020 0.00000 0.00070 0.00070 2.18413 A48 2.13406 -0.00091 0.00000 -0.00375 -0.00375 2.13030 A49 1.95067 0.00027 0.00000 0.00098 0.00096 1.95163 A50 2.10044 -0.00044 0.00000 -0.00240 -0.00240 2.09804 A51 2.23205 0.00017 0.00000 0.00138 0.00139 2.23343 A52 2.00580 -0.00013 0.00000 -0.00035 -0.00035 2.00544 A53 2.09083 0.00084 0.00000 0.00329 0.00330 2.09412 A54 2.18653 -0.00071 0.00000 -0.00292 -0.00292 2.18361 A55 2.12509 -0.00109 0.00000 -0.00443 -0.00443 2.12066 A56 2.08500 0.00043 0.00000 0.00164 0.00164 2.08664 A57 2.07309 0.00067 0.00000 0.00279 0.00279 2.07588 A58 2.11007 -0.00044 0.00000 -0.00180 -0.00180 2.10827 A59 2.09953 0.00050 0.00000 0.00264 0.00264 2.10217 A60 2.07359 -0.00006 0.00000 -0.00084 -0.00084 2.07274 A61 2.09340 -0.00053 0.00000 -0.00216 -0.00216 2.09124 A62 2.10315 -0.00020 0.00000 -0.00179 -0.00179 2.10136 A63 2.08663 0.00073 0.00000 0.00395 0.00395 2.09059 A64 2.08653 0.00121 0.00000 0.00499 0.00499 2.09152 A65 2.09630 -0.00046 0.00000 -0.00194 -0.00194 2.09436 A66 2.10036 -0.00074 0.00000 -0.00305 -0.00305 2.09731 A67 2.09547 -0.00086 0.00000 -0.00374 -0.00374 2.09173 A68 2.08555 0.00080 0.00000 0.00419 0.00419 2.08974 A69 2.10216 0.00006 0.00000 -0.00045 -0.00045 2.10171 A70 2.10781 -0.00004 0.00000 -0.00007 -0.00007 2.10774 A71 2.07015 0.00066 0.00000 0.00400 0.00400 2.07415 A72 2.10522 -0.00061 0.00000 -0.00392 -0.00392 2.10130 A73 3.13989 0.00006 0.00000 0.00312 0.00312 3.14301 A74 3.14150 0.00001 0.00000 0.00052 0.00052 3.14202 D1 -0.01264 -0.00014 0.00000 -0.00902 -0.00903 -0.02167 D2 3.07643 -0.00025 0.00000 -0.01441 -0.01443 3.06200 D3 0.00398 0.00013 0.00000 0.00902 0.00901 0.01300 D4 3.13707 0.00008 0.00000 0.00458 0.00458 -3.14153 D5 -2.98737 -0.00044 0.00000 -0.00327 -0.00327 -2.99063 D6 -0.94907 0.00006 0.00000 -0.00107 -0.00108 -0.95015 D7 1.18823 0.00037 0.00000 0.00399 0.00401 1.19224 D8 0.00477 -0.00010 0.00000 -0.00286 -0.00285 0.00192 D9 3.13619 -0.00006 0.00000 -0.00262 -0.00262 3.13357 D10 -0.01520 0.00009 0.00000 0.00367 0.00367 -0.01153 D11 3.12956 0.00016 0.00000 0.00559 0.00560 3.13516 D12 -0.01632 -0.00001 0.00000 0.00152 0.00152 -0.01479 D13 -3.01711 0.00002 0.00000 -0.00591 -0.00593 -3.02304 D14 0.00720 0.00005 0.00000 0.00083 0.00082 0.00802 D15 -3.12442 0.00002 0.00000 0.00059 0.00059 -3.12383 D16 0.02103 -0.00009 0.00000 -0.00358 -0.00357 0.01746 D17 -3.12357 -0.00016 0.00000 -0.00539 -0.00538 -3.12894 D18 3.00431 0.00020 0.00000 0.00600 0.00598 3.01030 D19 -0.14028 0.00013 0.00000 0.00419 0.00418 -0.13610 D20 1.70015 0.00028 0.00000 0.01564 0.01564 1.71579 D21 -0.41598 0.00011 0.00000 0.01076 0.01076 -0.40523 D22 -2.49548 0.00013 0.00000 0.01172 0.01172 -2.48375 D23 -1.26897 0.00013 0.00000 0.00595 0.00594 -1.26303 D24 2.89809 -0.00004 0.00000 0.00106 0.00106 2.89914 D25 0.81859 -0.00003 0.00000 0.00202 0.00202 0.82062 D26 0.01800 0.00010 0.00000 0.00639 0.00638 0.02438 D27 -3.07276 0.00017 0.00000 0.01145 0.01144 -3.06133 D28 -0.01531 0.00001 0.00000 0.00066 0.00066 -0.01465 D29 3.13377 -0.00005 0.00000 -0.00360 -0.00361 3.13016 D30 1.19647 -0.00025 0.00000 -0.01829 -0.01830 1.17817 D31 -0.86776 -0.00044 0.00000 -0.02310 -0.02310 -0.89086 D32 -2.97847 0.00003 0.00000 -0.01523 -0.01522 -2.99369 D33 -2.99848 0.00004 0.00000 -0.01208 -0.01208 -3.01056 D34 1.22048 -0.00016 0.00000 -0.01689 -0.01689 1.20359 D35 -0.89023 0.00032 0.00000 -0.00901 -0.00901 -0.89924 D36 -0.90935 -0.00002 0.00000 -0.01371 -0.01371 -0.92306 D37 -2.97358 -0.00021 0.00000 -0.01852 -0.01851 -2.99210 D38 1.19889 0.00027 0.00000 -0.01064 -0.01064 1.18826 D39 -0.10129 0.00039 0.00000 0.04920 0.04920 -0.05209 D40 -3.11299 0.00035 0.00000 0.04472 0.04472 -3.06827 D41 1.88673 0.00051 0.00000 0.05125 0.05126 1.93799 D42 -1.12497 0.00047 0.00000 0.04677 0.04677 -1.07820 D43 -2.26180 -0.00042 0.00000 0.03937 0.03937 -2.22242 D44 1.00969 -0.00047 0.00000 0.03489 0.03489 1.04458 D45 0.22583 -0.00028 0.00000 -0.00828 -0.00829 0.21754 D46 -2.93210 -0.00039 0.00000 -0.01459 -0.01460 -2.94670 D47 -1.80263 0.00003 0.00000 -0.00646 -0.00644 -1.80907 D48 1.32263 -0.00008 0.00000 -0.01276 -0.01274 1.30988 D49 2.37725 0.00013 0.00000 0.00015 0.00014 2.37739 D50 -0.78068 0.00003 0.00000 -0.00616 -0.00617 -0.78685 D51 -3.03128 -0.00016 0.00000 -0.00663 -0.00663 -3.03792 D52 0.02824 0.00023 0.00000 0.00984 0.00983 0.03807 D53 -0.01701 -0.00001 0.00000 -0.00171 -0.00172 -0.01873 D54 3.04251 0.00039 0.00000 0.01477 0.01474 3.05725 D55 -0.00890 0.00006 0.00000 0.00363 0.00362 -0.00528 D56 3.06647 0.00004 0.00000 0.00265 0.00263 3.06910 D57 -3.02173 0.00002 0.00000 -0.00089 -0.00090 -3.02263 D58 0.05365 -0.00000 0.00000 -0.00187 -0.00189 0.05175 D59 -3.13461 -0.00016 0.00000 -0.00689 -0.00686 -3.14148 D60 -0.04456 0.00012 0.00000 0.00423 0.00423 -0.04032 D61 0.08669 -0.00050 0.00000 -0.02263 -0.02264 0.06405 D62 -3.10644 -0.00022 0.00000 -0.01151 -0.01154 -3.11798 D63 -3.12644 0.00023 0.00000 0.00903 0.00904 -3.11740 D64 0.06886 0.00000 0.00000 0.00019 0.00020 0.06906 D65 0.06713 -0.00001 0.00000 -0.00206 -0.00205 0.06508 D66 -3.02076 -0.00024 0.00000 -0.01090 -0.01090 -3.03166 D67 -0.02965 -0.00005 0.00000 -0.00193 -0.00192 -0.03157 D68 3.05567 0.00019 0.00000 0.00733 0.00734 3.06301 D69 3.04315 0.00010 0.00000 0.00315 0.00313 3.04628 D70 -0.03034 0.00008 0.00000 0.00398 0.00398 -0.02637 D71 0.04143 -0.00013 0.00000 -0.00539 -0.00540 0.03604 D72 3.12565 -0.00021 0.00000 -0.01107 -0.01107 3.11458 D73 -3.08417 -0.00003 0.00000 0.00079 0.00079 -3.08338 D74 0.00004 -0.00011 0.00000 -0.00489 -0.00488 -0.00484 D75 0.00539 -0.00010 0.00000 -0.00768 -0.00768 -0.00229 D76 3.13902 -0.00003 0.00000 -0.00312 -0.00312 3.13590 D77 -3.12691 -0.00005 0.00000 -0.00280 -0.00279 -3.12970 D78 0.00673 0.00002 0.00000 0.00176 0.00176 0.00849 D79 -3.11724 0.00006 0.00000 0.00362 0.00362 -3.11362 D80 0.02362 0.00003 0.00000 0.00204 0.00204 0.02566 D81 0.03267 -0.00001 0.00000 -0.00113 -0.00113 0.03153 D82 -3.10966 -0.00004 0.00000 -0.00271 -0.00271 -3.11237 D83 -3.14087 -0.00004 0.00000 -0.00175 -0.00175 3.14056 D84 0.00376 -0.00003 0.00000 -0.00140 -0.00139 0.00236 D85 0.00145 -0.00001 0.00000 -0.00018 -0.00018 0.00127 D86 -3.13711 0.00000 0.00000 0.00018 0.00018 -3.13693 D87 3.14098 0.00004 0.00000 0.00185 0.00186 -3.14035 D88 -0.00063 0.00003 0.00000 0.00147 0.00147 0.00084 D89 -0.00132 0.00001 0.00000 0.00032 0.00031 -0.00100 D90 3.14025 -0.00000 0.00000 -0.00007 -0.00007 3.14018 D91 -0.00057 -0.00000 0.00000 -0.00017 -0.00017 -0.00074 D92 -3.14101 0.00001 0.00000 0.00023 0.00023 -3.14078 D93 3.13803 -0.00001 0.00000 -0.00051 -0.00051 3.13752 D94 -0.00241 -0.00000 0.00000 -0.00011 -0.00011 -0.00253 D95 -0.00046 0.00001 0.00000 0.00039 0.00039 -0.00007 D96 -3.14126 0.00001 0.00000 0.00067 0.00067 -3.14059 D97 3.14000 0.00000 0.00000 -0.00002 -0.00002 3.13998 D98 -0.00080 0.00001 0.00000 0.00027 0.00027 -0.00053 D99 0.00058 -0.00001 0.00000 -0.00025 -0.00025 0.00033 D100 -3.14100 0.00000 0.00000 0.00011 0.00011 -3.14089 D101 3.14138 -0.00001 0.00000 -0.00054 -0.00054 3.14085 D102 -0.00020 -0.00000 0.00000 -0.00018 -0.00017 -0.00038 D103 0.00031 -0.00000 0.00000 -0.00010 -0.00010 0.00022 D104 -3.14126 0.00001 0.00000 0.00029 0.00029 -3.14096 D105 -3.14128 -0.00001 0.00000 -0.00047 -0.00047 3.14143 D106 0.00033 -0.00000 0.00000 -0.00008 -0.00008 0.00026 Item Value Threshold Converged? Maximum Force 0.005003 0.000002 NO RMS Force 0.000980 0.000001 NO Maximum Displacement 0.137441 0.000006 NO RMS Displacement 0.032197 0.000004 NO Predicted change in Energy=-4.037355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200503 5.354026 7.775434 2 9 0 -0.012688 7.358848 1.114279 3 9 0 2.895146 10.173675 4.769718 4 8 0 2.579791 5.940914 5.049838 5 1 0 1.629421 5.761332 5.056919 6 7 0 4.942209 6.170750 1.650316 7 7 0 4.793584 8.216560 2.629591 8 7 0 4.649980 7.225830 3.554983 9 7 0 1.768451 7.731775 8.785774 10 7 0 0.057798 9.100163 16.071205 11 6 0 4.970697 7.524754 1.514250 12 6 0 4.729404 6.022126 2.945882 13 6 0 4.286532 7.541109 4.914136 14 6 0 2.769390 7.344831 5.159570 15 6 0 1.977236 8.109145 4.048999 16 6 0 1.266840 7.390025 3.087174 17 6 0 0.669027 8.068543 2.033282 18 6 0 0.719453 9.463193 1.934511 19 6 0 1.452678 10.135428 2.881459 20 6 0 2.084501 9.493715 3.908753 21 6 0 2.372142 7.858009 6.484465 22 6 0 2.091412 7.135499 7.628575 23 6 0 1.834445 5.508972 9.423791 24 6 0 1.633506 6.844013 9.788360 25 6 0 1.295877 7.307966 11.137106 26 6 0 1.180069 6.414271 12.212201 27 6 0 0.861703 6.868634 13.480207 28 6 0 0.652088 8.239432 13.698323 29 6 0 0.766528 9.142281 12.629345 30 6 0 1.084952 8.676778 11.365931 31 6 0 0.325461 8.711362 15.002036 32 1 0 5.135444 8.019551 0.566874 33 1 0 4.630745 5.092972 3.488135 34 1 0 1.220089 6.308000 3.108864 35 1 0 0.151015 9.959613 1.150333 36 1 0 2.305171 8.934684 6.599569 37 1 0 1.769065 4.630801 10.051558 38 1 0 1.342271 5.351434 12.063783 39 1 0 0.774551 6.172129 14.306916 40 1 0 0.604841 10.201309 12.799896 41 1 0 1.176178 9.366300 10.534042 42 1 0 4.572581 8.574111 5.105220 43 1 0 4.824907 6.881134 5.599396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.299898 0.000000 3 F 5.722401 5.453529 0.000000 4 O 2.813747 4.921393 4.253726 0.000000 5 H 2.807553 4.559933 4.599273 0.967214 0.000000 6 N 6.760256 5.123467 5.472161 4.146154 4.769395 7 N 6.434118 5.111956 3.466195 3.992122 4.683161 8 N 5.226452 5.264523 3.639343 2.858546 3.677546 9 N 2.619379 7.884374 4.833324 4.221691 4.219755 10 N 9.351179 15.058114 11.701564 11.739329 11.616036 11 C 7.182510 5.002162 4.682175 4.552511 5.179216 12 C 5.492383 5.256333 4.891446 3.008997 3.759573 13 C 4.161956 5.740682 2.981143 2.343503 3.201286 14 C 3.336118 4.909637 2.858348 1.420906 1.953852 15 C 4.639703 3.624269 2.371556 2.462921 2.578586 16 C 5.195845 2.351697 3.637449 2.770526 2.581473 17 C 6.533478 1.346465 4.107952 4.156614 3.922749 18 C 7.293501 2.374253 3.643738 5.056933 4.927601 19 C 6.882735 3.602724 2.376488 4.854503 4.888413 20 C 5.665837 4.094502 1.364093 3.764278 3.931421 21 C 2.822409 5.897073 2.928515 2.403441 2.643025 22 C 1.790842 6.849319 4.248479 2.883650 2.952149 23 C 1.695608 8.711023 6.674199 4.457979 4.378960 24 C 2.567765 8.843907 6.153467 4.915754 4.853735 25 C 3.992125 10.108015 7.163350 6.369623 6.282674 26 C 4.674431 11.201730 8.512647 7.313189 7.199049 27 C 6.052343 12.406492 9.535765 8.653532 8.530374 28 C 6.767848 12.632320 9.407051 9.153990 9.042678 29 C 6.321994 11.678380 8.207834 8.425296 8.337688 30 C 5.017649 10.394138 7.001966 7.043616 6.971363 31 C 8.186041 13.957558 10.650915 10.573724 10.455063 32 H 8.226922 5.219142 5.227148 5.563188 6.127990 33 H 4.935095 5.686022 5.519810 2.713730 3.451917 34 H 4.862936 2.569512 4.528542 2.398108 2.064296 35 H 8.324890 2.606162 4.547089 6.103690 5.922218 36 H 3.770242 6.159881 2.287253 3.382269 3.592571 37 H 2.426918 9.512719 7.738820 5.233629 5.122891 38 H 4.373385 11.214154 8.880811 7.146633 7.024714 39 H 6.735197 13.269277 10.557814 9.434291 9.298494 40 H 7.161530 12.042199 8.350450 9.061721 8.984255 41 H 4.975691 9.704391 6.069114 6.616638 6.572678 42 H 4.808924 6.199126 2.341998 3.302728 4.071395 43 H 3.735599 6.614137 3.905531 2.495310 3.429193 6 7 8 9 10 6 N 0.000000 7 N 2.272973 0.000000 8 N 2.196895 1.363275 0.000000 9 N 7.963937 6.876412 5.993360 0.000000 10 N 15.504870 14.278845 13.463176 7.607650 0.000000 11 C 1.361122 1.324367 2.087295 7.948100 15.444204 12 C 1.321312 2.218040 1.351375 6.767162 14.267878 13 C 3.600045 2.435669 1.441803 4.622409 12.032998 14 C 4.291209 3.355304 2.474971 3.781661 11.379706 15 C 4.278098 3.155642 2.857947 4.756368 12.214737 16 C 4.130319 3.651091 3.419275 5.730833 13.151860 17 C 4.691307 4.170068 4.344390 6.849693 14.089043 18 C 5.362146 4.316917 4.804245 7.144090 14.156826 19 C 5.423210 3.860977 4.375173 6.382648 13.303641 20 C 4.930429 3.256764 3.442404 5.195157 12.336436 21 C 5.728969 4.566398 3.764315 2.382520 9.940056 22 C 6.693084 5.784486 4.811298 1.341252 8.903566 23 C 8.397801 7.889784 6.731846 2.313498 7.761523 24 C 8.810707 7.944681 6.935409 1.345924 6.859097 25 C 10.226836 9.243230 8.291281 2.435508 5.393529 26 C 11.214563 10.398661 9.361963 3.717851 4.833779 27 C 12.533311 11.619486 10.629615 4.858488 3.512728 28 C 12.955272 11.818179 10.949790 5.063311 2.593185 29 C 12.116327 10.819853 10.054752 4.215023 3.514324 30 C 10.749501 9.502073 8.707789 2.831503 4.834657 31 C 14.354006 13.163827 12.326529 6.456293 1.168731 32 H 2.151570 2.100115 3.129610 8.886494 16.350367 33 H 2.153182 3.243518 2.133991 6.574267 13.975088 34 H 4.000047 4.079482 3.578489 5.878362 13.310499 35 H 6.128703 5.174929 5.787625 8.116607 14.945895 36 H 6.252072 4.740108 4.205689 2.552361 9.736014 37 H 9.111594 8.780146 7.565668 3.349365 7.690240 38 H 11.048580 10.446266 9.319548 4.073450 5.635803 39 H 13.325123 12.517677 11.477513 5.822657 3.492826 40 H 12.624235 11.176757 10.520696 4.854458 3.494745 41 H 10.164405 8.768574 8.084318 2.465543 5.655243 42 H 4.224824 2.511061 2.055989 4.703100 11.870671 43 H 4.014179 3.256391 2.080634 4.496501 11.717859 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468079 2.525366 0.000000 14 C 4.262215 3.239077 1.549349 0.000000 15 C 3.965763 3.625872 2.530608 1.563666 0.000000 16 C 4.026263 3.725650 3.532585 2.560180 1.395315 17 C 4.366859 4.637599 4.654444 3.835226 2.403368 18 C 4.691187 5.379919 5.029575 4.369291 2.808296 19 C 4.589263 5.259309 4.346607 3.835485 2.396692 20 C 4.235632 4.469292 3.110049 2.579015 1.395783 21 C 5.618414 4.631277 2.496247 1.475298 2.480023 22 C 6.769547 5.488736 3.514435 2.568942 3.711386 23 C 8.744157 7.113889 5.520806 4.735830 5.972410 24 C 8.947689 7.555104 5.593080 4.792364 5.887187 25 C 10.302943 8.974333 6.908236 6.156585 7.165709 26 C 11.403867 9.930571 8.011344 7.289135 8.375317 27 C 12.668798 11.253786 9.249824 8.549798 9.577628 28 C 12.946535 11.711360 9.531987 8.842714 9.740762 29 C 11.993196 10.918297 8.630100 7.939762 8.726713 30 C 10.652783 9.551253 7.291468 6.567369 7.392960 31 C 14.314559 13.114022 10.900702 10.233002 11.093243 32 H 1.081429 3.132771 4.455137 5.210212 4.701861 33 H 3.150452 1.080323 2.854004 3.365889 4.056227 34 H 4.253274 3.524710 3.765984 2.771416 2.168237 35 H 5.412052 6.299956 6.092444 5.455910 3.893787 36 H 5.912140 5.263965 2.951021 2.194704 2.700826 37 H 9.566139 7.822405 6.418772 5.683146 6.940671 38 H 11.365800 9.749801 8.036217 7.326558 8.499700 39 H 13.531058 12.030647 10.120890 9.435494 10.508251 40 H 12.393161 11.470797 9.100369 8.439154 9.101583 41 H 9.957224 9.021591 6.677497 5.958994 6.654165 42 H 3.762275 3.346635 1.088775 2.183021 2.840355 43 H 4.138105 2.790726 1.093159 2.152583 3.467128 16 17 18 19 20 16 C 0.000000 17 C 1.388688 0.000000 18 C 2.434397 1.399053 0.000000 19 C 2.759364 2.367600 1.373401 0.000000 20 C 2.401890 2.748104 2.400400 1.366136 0.000000 21 C 3.603094 4.770530 5.100008 4.360470 3.064729 22 C 4.622665 5.848167 6.302603 5.651785 4.404351 23 C 6.634248 7.907543 8.542154 8.021966 6.808550 24 C 6.733384 7.910179 8.329379 7.653195 6.464835 25 C 8.050402 9.157021 9.469162 8.727819 7.592661 26 C 9.177458 10.325124 10.730285 10.049083 8.902147 27 C 10.413986 11.511256 11.834487 11.106514 9.999951 28 C 10.662828 11.666306 11.827486 11.010917 9.972999 29 C 9.714615 10.650774 10.699752 9.822343 8.826624 30 C 8.380133 9.361692 9.471205 8.616794 7.568090 31 C 12.024810 12.989220 13.095064 12.255895 11.259095 32 H 4.659862 4.701237 4.843088 4.837044 4.759156 33 H 4.093052 5.163896 6.067189 5.991203 5.101648 34 H 1.083252 2.135430 3.403673 3.841226 3.396441 35 H 3.405760 2.150368 1.088342 2.173024 3.400634 36 H 3.975050 4.927286 4.955461 3.999109 2.757118 37 H 7.507875 8.793230 9.504743 9.044961 7.841012 38 H 9.205490 10.413783 10.949731 10.354412 9.176813 39 H 11.296381 12.419727 12.802755 12.112335 10.994120 40 H 10.133041 10.976010 10.891031 9.954826 9.041156 41 H 7.705175 8.614192 8.612197 7.696106 6.688478 42 H 4.049999 4.993009 5.068576 4.137223 2.909939 43 H 4.385210 5.603432 6.078912 5.417521 4.146526 21 22 23 24 25 21 C 0.000000 22 C 1.381962 0.000000 23 C 3.800885 2.436066 0.000000 24 C 3.534048 2.226951 1.398435 0.000000 25 C 4.807074 3.601723 2.542023 1.465729 0.000000 26 C 6.025975 4.728672 3.003832 2.503056 1.402830 27 C 7.225005 5.985398 4.387416 3.771740 2.423147 28 C 7.425888 6.334995 5.208167 4.265933 2.800344 29 C 6.479730 5.548891 4.961548 3.755647 2.423159 30 C 5.114288 4.166093 3.790599 2.479651 1.403744 31 C 8.801484 7.744020 6.606750 5.690377 4.224798 32 H 6.532979 7.740498 9.779805 9.933844 11.268470 33 H 4.660978 5.269096 6.574524 7.193221 8.633325 34 H 3.889015 4.676724 6.394856 6.713709 8.090632 35 H 6.148423 7.328600 9.544226 9.301626 10.396036 36 H 1.084879 2.083654 4.464674 3.871747 4.924848 37 H 4.847961 3.499751 1.081457 2.232925 2.927376 38 H 6.202607 4.838921 2.690094 2.736815 2.165386 39 H 8.159977 6.874768 5.040641 4.648287 3.407286 40 H 6.964127 6.192870 5.909994 4.625898 3.407908 41 H 4.483787 3.775694 4.067548 2.669667 2.148197 42 H 2.693891 3.820096 5.961755 5.793376 6.980227 43 H 2.784545 3.413835 5.044967 5.266293 6.580462 26 27 28 29 30 26 C 0.000000 27 C 1.384067 0.000000 28 C 2.412164 1.403781 0.000000 29 C 2.790531 2.429505 1.403904 0.000000 30 C 2.417469 2.790947 2.412197 1.383583 0.000000 31 C 3.713510 2.449319 1.424454 2.451509 3.714739 32 H 12.403046 13.650774 13.877456 12.878321 11.552405 33 H 9.474298 10.825902 11.400784 10.718713 9.352860 34 H 9.104045 10.392666 10.779132 9.943763 8.591188 35 H 11.661617 12.731261 12.675257 11.524522 10.338101 36 H 6.254596 7.327710 7.321774 6.226453 4.926830 37 H 2.862876 4.193666 5.250595 5.291835 4.308771 38 H 1.085339 2.130516 3.389485 3.875805 3.407509 39 H 2.147302 1.084510 2.158500 3.411174 3.875436 40 H 3.875297 3.411089 2.158325 1.084790 2.147314 41 H 3.395689 3.875192 3.399584 2.146693 1.084344 42 H 8.165980 9.317708 9.451122 8.451113 7.167329 43 H 7.565184 8.821243 9.211407 8.426353 7.103839 31 32 33 34 35 31 C 0.000000 32 H 15.231167 0.000000 33 H 12.813982 4.165735 0.000000 34 H 12.166513 4.972034 3.640427 0.000000 35 H 13.908926 5.380409 7.015517 4.279374 0.000000 36 H 8.635426 6.726167 5.463338 4.501321 5.948533 37 H 6.575880 10.619574 7.175050 7.163474 10.499815 38 H 4.577811 12.397012 9.188177 9.006692 11.906207 39 H 2.670688 14.533379 11.536067 11.207735 13.705090 40 H 2.673466 13.226233 11.358341 10.461954 11.660904 41 H 4.595175 10.808976 8.935333 8.030467 9.458170 42 H 10.770508 4.606619 3.838838 4.512195 6.091879 43 H 10.583213 5.169013 2.773561 4.418817 7.149578 36 37 38 39 40 36 H 0.000000 37 H 5.543197 0.000000 38 H 6.604883 2.179567 0.000000 39 H 8.329327 4.633878 2.455096 0.000000 40 H 6.552825 6.319758 4.960540 4.305136 0.000000 41 H 4.115944 4.796796 4.299632 4.959698 2.481483 42 H 2.739387 6.919223 8.321186 10.240398 8.809016 43 H 3.400953 5.850121 7.500469 9.629589 8.982189 41 42 43 41 H 0.000000 42 H 6.452537 0.000000 43 H 6.621179 1.781587 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): 0.3431752 0.0570124 0.0543249 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 2809.0527196799 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-9591.chk" B after Tr= -0.048399 0.017889 -0.010151 Rot= 0.999999 -0.000260 -0.000191 0.001467 Ang= -0.17 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 3.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1766 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1698 219. Restarting incremental Fock formation. Error on total polarization charges = 0.00827 SCF Done: E(RM06L) = -1754.61213631 A.U. after 21 cycles NFock= 21 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 0.000261490 0.001123424 0.001198422 2 9 -0.000775667 -0.000662674 -0.000844562 3 9 0.000617789 0.001007434 0.001993025 4 8 -0.000315012 0.001802800 0.000545869 5 1 0.000383124 -0.000062653 0.000162022 6 7 0.000465821 -0.000887403 -0.000804609 7 7 -0.000013296 0.001117371 0.001068851 8 7 -0.000100411 0.000667141 -0.002405148 9 7 -0.000187549 -0.000262259 0.001200509 10 7 -0.000026104 -0.000054250 0.000087132 11 6 -0.000439100 -0.001174188 0.001707808 12 6 -0.000120316 0.000428340 0.000081323 13 6 0.000624853 -0.000028506 0.001146779 14 6 -0.000213682 -0.001932611 -0.001190963 15 6 0.000963148 0.000411318 0.001292104 16 6 -0.000132475 -0.000258504 -0.000552657 17 6 0.000861560 0.001825954 0.000727347 18 6 -0.000558711 -0.002948346 -0.000159870 19 6 0.000900455 0.003973539 0.000463942 20 6 -0.002218377 -0.003677032 -0.002086925 21 6 0.000020904 0.000206833 -0.000061819 22 6 0.000060082 -0.001098876 -0.001302735 23 6 -0.000215012 -0.001079097 -0.001443280 24 6 0.000153512 0.001718331 0.000130730 25 6 -0.000009664 0.000113946 0.000192357 26 6 0.000113642 -0.000187150 -0.000409158 27 6 -0.000124427 0.000321801 0.000460982 28 6 0.000098282 -0.000457098 -0.000279022 29 6 -0.000127533 0.000289847 0.000382798 30 6 0.000155192 -0.000590615 -0.000455921 31 6 -0.000016423 0.000235289 0.000042797 32 1 -0.000076531 -0.000050060 0.000184697 33 1 -0.000059438 0.000001426 -0.000152542 34 1 -0.000186427 0.000149650 -0.000220881 35 1 -0.000044256 -0.000025114 -0.000107137 36 1 0.000283998 0.000491603 -0.000341437 37 1 -0.000051282 -0.000055399 -0.000004631 38 1 -0.000023071 0.000049799 0.000040476 39 1 -0.000005946 0.000023209 -0.000013737 40 1 0.000000561 -0.000056840 -0.000015098 41 1 -0.000017289 0.000106891 -0.000013301 42 1 -0.000060561 -0.000451943 -0.000111941 43 1 0.000154145 -0.000065327 -0.000132597 ------------------------------------------------------------------- Cartesian Forces: Max 0.003973539 RMS 0.000904326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002309979 RMS 0.000488122 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.56D-04 DEPred=-4.04D-04 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2636D-01 Trust test= 8.81D-01 RLast= 1.42D-01 DXMaxT set to 4.26D-01 ITU= 1 0 Eigenvalues --- 0.00228 0.00375 0.01080 0.01161 0.01220 Eigenvalues --- 0.01372 0.01395 0.01507 0.01567 0.01694 Eigenvalues --- 0.01753 0.01757 0.01800 0.01829 0.01919 Eigenvalues --- 0.02009 0.02044 0.02050 0.02088 0.02122 Eigenvalues --- 0.02131 0.02160 0.02167 0.02172 0.02172 Eigenvalues --- 0.02183 0.02209 0.02212 0.02216 0.02253 Eigenvalues --- 0.02283 0.02304 0.02401 0.02437 0.02454 Eigenvalues --- 0.02476 0.02545 0.04403 0.05502 0.05528 Eigenvalues --- 0.06997 0.07373 0.09320 0.12727 0.13804 Eigenvalues --- 0.15976 0.15988 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.16713 0.17297 0.18808 0.22001 0.22004 Eigenvalues --- 0.22108 0.22970 0.23477 0.23499 0.23648 Eigenvalues --- 0.23712 0.24083 0.24491 0.24757 0.24902 Eigenvalues --- 0.24966 0.24979 0.24983 0.24997 0.24999 Eigenvalues --- 0.25000 0.26362 0.26546 0.27409 0.27753 Eigenvalues --- 0.33654 0.34219 0.34739 0.34829 0.35024 Eigenvalues --- 0.35094 0.35137 0.35156 0.35189 0.35335 Eigenvalues --- 0.35439 0.35588 0.35611 0.35781 0.36264 Eigenvalues --- 0.39515 0.41412 0.41601 0.42071 0.42276 Eigenvalues --- 0.42690 0.43667 0.44179 0.45133 0.45182 Eigenvalues --- 0.46076 0.46439 0.46669 0.46934 0.48328 Eigenvalues --- 0.48437 0.48936 0.50498 0.51261 0.51770 Eigenvalues --- 0.53125 0.53500 0.53675 0.55164 0.56100 Eigenvalues --- 0.58428 0.62127 1.22420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.10467127D-03. DidBck=T Rises=F RFO-DIIS coefs: -0.64857 1.64857 Iteration 1 RMS(Cart)= 0.10189799 RMS(Int)= 0.00539201 Iteration 2 RMS(Cart)= 0.00934186 RMS(Int)= 0.00004058 Iteration 3 RMS(Cart)= 0.00007194 RMS(Int)= 0.00002398 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38420 -0.00087 0.00878 -0.01982 -0.01104 3.37316 R2 3.20424 -0.00104 0.01611 -0.03371 -0.01760 3.18664 R3 2.54445 0.00132 -0.00930 0.02002 0.01073 2.55518 R4 2.57776 0.00213 -0.01012 0.02316 0.01304 2.59080 R5 1.82777 -0.00036 0.01214 -0.02399 -0.01185 1.81592 R6 2.68512 -0.00178 0.00476 -0.01303 -0.00826 2.67686 R7 2.57215 0.00000 -0.00152 0.00297 0.00144 2.57359 R8 2.49692 -0.00055 -0.00988 0.01825 0.00836 2.50528 R9 2.57622 -0.00132 -0.00216 0.00182 -0.00034 2.57588 R10 2.50269 0.00019 -0.00109 0.00239 0.00129 2.50398 R11 2.55373 0.00008 0.00741 -0.01414 -0.00672 2.54701 R12 2.72461 0.00020 -0.00625 0.01247 0.00622 2.73083 R13 2.53460 0.00101 -0.00216 0.00584 0.00368 2.53828 R14 2.54343 -0.00053 0.00270 -0.00604 -0.00335 2.54008 R15 2.20858 0.00007 -0.00094 0.00186 0.00092 2.20950 R16 2.04360 -0.00019 0.00554 -0.01115 -0.00561 2.03799 R17 2.04151 -0.00008 0.00804 -0.01565 -0.00761 2.03390 R18 2.92784 0.00021 -0.00159 0.00373 0.00214 2.92999 R19 2.05749 -0.00046 0.00665 -0.01400 -0.00735 2.05014 R20 2.06577 0.00003 0.00965 -0.01847 -0.00882 2.05695 R21 2.95490 -0.00015 -0.00287 0.00498 0.00211 2.95702 R22 2.78791 -0.00036 0.00032 -0.00157 -0.00125 2.78666 R23 2.63676 0.00047 0.00258 -0.00413 -0.00157 2.63519 R24 2.63765 -0.00077 -0.00150 0.00133 -0.00014 2.63751 R25 2.62424 -0.00009 0.00095 -0.00207 -0.00115 2.62309 R26 2.04705 -0.00015 0.00648 -0.01285 -0.00636 2.04069 R27 2.64383 -0.00099 -0.00132 0.00060 -0.00075 2.64308 R28 2.59535 0.00171 -0.01123 0.02475 0.01353 2.60888 R29 2.05667 0.00009 0.00523 -0.00981 -0.00459 2.05208 R30 2.58162 0.00088 -0.00444 0.01015 0.00575 2.58738 R31 2.61153 -0.00022 0.00355 -0.00726 -0.00371 2.60782 R32 2.05012 0.00043 0.00524 -0.00895 -0.00371 2.04641 R33 2.64266 0.00095 -0.00715 0.01558 0.00843 2.65109 R34 2.04366 0.00005 0.00726 -0.01384 -0.00658 2.03708 R35 2.76983 -0.00006 -0.00013 0.00009 -0.00004 2.76979 R36 2.65096 0.00002 -0.00144 0.00282 0.00137 2.65234 R37 2.65269 -0.00034 -0.00251 0.00413 0.00162 2.65431 R38 2.61551 0.00039 0.00152 -0.00218 -0.00067 2.61484 R39 2.05099 -0.00005 0.00923 -0.01788 -0.00865 2.04234 R40 2.65276 -0.00025 -0.00160 0.00259 0.00099 2.65375 R41 2.04943 -0.00002 0.00809 -0.01561 -0.00752 2.04191 R42 2.65299 -0.00001 -0.00135 0.00258 0.00123 2.65422 R43 2.69183 0.00019 0.00296 -0.00529 -0.00233 2.68950 R44 2.61459 0.00036 0.00244 -0.00402 -0.00158 2.61301 R45 2.04996 -0.00006 0.00767 -0.01490 -0.00723 2.04273 R46 2.04911 0.00007 0.00761 -0.01444 -0.00683 2.04229 A1 1.54646 0.00041 -0.00067 0.00263 0.00199 1.54845 A2 1.89019 0.00021 -0.01936 0.03830 0.01894 1.90913 A3 1.78573 -0.00126 -0.00886 0.01239 0.00352 1.78925 A4 1.77842 -0.00139 -0.01137 0.01640 0.00504 1.78346 A5 1.91258 0.00093 0.00199 -0.00067 0.00132 1.91390 A6 2.10311 -0.00036 -0.01128 0.02050 0.00921 2.11232 A7 2.25813 -0.00056 0.00739 -0.01608 -0.00872 2.24941 A8 1.95368 0.00002 0.00653 -0.01214 -0.00559 1.94809 A9 2.01822 0.00150 0.01438 -0.02150 -0.00712 2.01110 A10 2.14827 -0.00070 -0.00772 0.01202 0.00431 2.15258 A11 2.11665 -0.00080 -0.00667 0.00946 0.00280 2.11944 A12 1.92967 0.00022 0.00376 -0.00649 -0.00272 1.92695 A13 2.21881 -0.00024 -0.00732 0.01295 0.00562 2.22443 A14 2.13469 0.00001 0.00357 -0.00650 -0.00294 2.13175 A15 1.94816 -0.00061 0.00481 -0.01207 -0.00726 1.94090 A16 1.88250 0.00008 -0.00823 0.01470 0.00648 1.88898 A17 1.91215 0.00011 0.00320 -0.00577 -0.00258 1.90957 A18 1.92800 0.00021 -0.00449 0.00932 0.00483 1.93284 A19 1.88228 0.00029 0.00104 0.00023 0.00126 1.88355 A20 1.91070 -0.00009 0.00384 -0.00670 -0.00287 1.90784 A21 1.81687 -0.00037 0.00053 -0.00124 -0.00071 1.81616 A22 1.93961 0.00030 -0.00688 0.01672 0.00985 1.94946 A23 1.95747 0.00039 -0.01091 0.02240 0.01151 1.96899 A24 1.89826 0.00073 -0.00053 0.00493 0.00432 1.90257 A25 1.94106 -0.00017 0.01452 -0.03027 -0.01576 1.92530 A26 1.90857 -0.00082 0.00339 -0.01248 -0.00911 1.89947 A27 2.08931 0.00107 0.00241 -0.00014 0.00221 2.09152 A28 2.11449 -0.00061 -0.00756 0.01281 0.00519 2.11968 A29 2.07271 -0.00044 0.00431 -0.00981 -0.00552 2.06720 A30 2.08345 -0.00025 0.00579 -0.01276 -0.00701 2.07645 A31 2.12113 0.00042 0.00110 0.00012 0.00125 2.12237 A32 2.07678 -0.00018 -0.00858 0.01529 0.00674 2.08352 A33 2.06963 -0.00019 0.00569 -0.01165 -0.00592 2.06371 A34 2.08919 -0.00027 -0.00148 0.00184 0.00040 2.08959 A35 2.12366 0.00046 -0.00493 0.01085 0.00587 2.12953 A36 2.04709 0.00084 -0.01284 0.02821 0.01537 2.06247 A37 2.07914 -0.00049 0.00688 -0.01558 -0.00868 2.07046 A38 2.15601 -0.00035 0.00528 -0.01169 -0.00640 2.14962 A39 2.13586 -0.00231 0.03131 -0.06823 -0.03683 2.09904 A40 2.06771 -0.00110 0.00893 -0.02069 -0.01189 2.05582 A41 2.11217 -0.00056 0.01511 -0.03056 -0.01559 2.09658 A42 2.10130 0.00171 -0.02398 0.05268 0.02868 2.12999 A43 2.23486 0.00000 -0.00084 0.00161 0.00076 2.23563 A44 2.04555 -0.00047 0.00185 -0.00624 -0.00439 2.04116 A45 2.00257 0.00047 -0.00085 0.00428 0.00342 2.00600 A46 1.96726 -0.00018 -0.00460 0.00833 0.00373 1.97099 A47 2.18413 -0.00010 -0.00116 0.00169 0.00053 2.18466 A48 2.13030 0.00028 0.00619 -0.01096 -0.00479 2.12551 A49 1.95163 0.00004 -0.00158 0.00304 0.00147 1.95309 A50 2.09804 -0.00005 0.00395 -0.00765 -0.00371 2.09433 A51 2.23343 0.00001 -0.00228 0.00460 0.00231 2.23574 A52 2.00544 -0.00027 0.00058 -0.00212 -0.00152 2.00392 A53 2.09412 0.00039 -0.00543 0.01183 0.00640 2.10052 A54 2.18361 -0.00012 0.00481 -0.00968 -0.00487 2.17874 A55 2.12066 0.00005 0.00730 -0.01382 -0.00652 2.11415 A56 2.08664 -0.00012 -0.00271 0.00477 0.00206 2.08871 A57 2.07588 0.00006 -0.00459 0.00904 0.00445 2.08033 A58 2.10827 -0.00004 0.00297 -0.00582 -0.00285 2.10541 A59 2.10217 0.00005 -0.00436 0.00861 0.00426 2.10643 A60 2.07274 -0.00002 0.00139 -0.00280 -0.00140 2.07134 A61 2.09124 -0.00005 0.00356 -0.00701 -0.00345 2.08779 A62 2.10136 0.00003 0.00296 -0.00553 -0.00258 2.09878 A63 2.09059 0.00002 -0.00652 0.01254 0.00602 2.09661 A64 2.09152 0.00007 -0.00823 0.01608 0.00785 2.09937 A65 2.09436 0.00002 0.00320 -0.00607 -0.00287 2.09149 A66 2.09731 -0.00009 0.00503 -0.01001 -0.00498 2.09232 A67 2.09173 -0.00004 0.00617 -0.01202 -0.00585 2.08588 A68 2.08974 0.00002 -0.00691 0.01335 0.00644 2.09618 A69 2.10171 0.00002 0.00074 -0.00133 -0.00059 2.10113 A70 2.10774 -0.00000 0.00012 -0.00027 -0.00015 2.10759 A71 2.07415 0.00008 -0.00659 0.01308 0.00649 2.08064 A72 2.10130 -0.00008 0.00647 -0.01281 -0.00634 2.09496 A73 3.14301 -0.00019 -0.00514 -0.00002 -0.00515 3.13785 A74 3.14202 -0.00002 -0.00086 0.00067 -0.00019 3.14183 D1 -0.02167 0.00029 0.01489 -0.01038 0.00454 -0.01713 D2 3.06200 0.00022 0.02379 -0.02898 -0.00518 3.05682 D3 0.01300 -0.00031 -0.01486 0.00924 -0.00560 0.00739 D4 -3.14153 -0.00008 -0.00755 0.00852 0.00095 -3.14058 D5 -2.99063 -0.00044 0.00539 -0.01926 -0.01387 -3.00451 D6 -0.95015 0.00035 0.00178 -0.00618 -0.00443 -0.95458 D7 1.19224 -0.00021 -0.00661 0.00604 -0.00053 1.19171 D8 0.00192 0.00013 0.00469 -0.00378 0.00091 0.00284 D9 3.13357 0.00007 0.00432 -0.00557 -0.00125 3.13232 D10 -0.01153 -0.00013 -0.00605 0.00687 0.00080 -0.01074 D11 3.13516 -0.00005 -0.00923 0.01533 0.00609 3.14125 D12 -0.01479 -0.00001 -0.00251 0.00496 0.00246 -0.01233 D13 -3.02304 0.00001 0.00978 -0.01997 -0.01024 -3.03328 D14 0.00802 -0.00008 -0.00135 -0.00080 -0.00215 0.00586 D15 -3.12383 -0.00002 -0.00097 0.00093 -0.00005 -3.12387 D16 0.01746 0.00011 0.00589 -0.00809 -0.00221 0.01525 D17 -3.12894 0.00004 0.00886 -0.01600 -0.00714 -3.13608 D18 3.01030 0.00013 -0.00986 0.02356 0.01368 3.02397 D19 -0.13610 0.00006 -0.00689 0.01564 0.00874 -0.12737 D20 1.71579 0.00004 -0.02579 0.04871 0.02291 1.73870 D21 -0.40523 0.00010 -0.01774 0.03489 0.01715 -0.38807 D22 -2.48375 0.00009 -0.01933 0.03760 0.01828 -2.46547 D23 -1.26303 -0.00008 -0.00980 0.01605 0.00625 -1.25678 D24 2.89914 -0.00002 -0.00174 0.00223 0.00049 2.89963 D25 0.82062 -0.00003 -0.00334 0.00494 0.00161 0.82223 D26 0.02438 -0.00018 -0.01051 0.00829 -0.00219 0.02219 D27 -3.06133 -0.00010 -0.01885 0.02579 0.00696 -3.05437 D28 -0.01465 -0.00006 -0.00109 -0.00107 -0.00216 -0.01681 D29 3.13016 0.00001 0.00595 -0.00901 -0.00304 3.12711 D30 1.17817 0.00023 0.03016 -0.01995 0.01020 1.18838 D31 -0.89086 -0.00027 0.03808 -0.04096 -0.00289 -0.89375 D32 -2.99369 0.00038 0.02510 -0.00985 0.01526 -2.97843 D33 -3.01056 0.00007 0.01992 -0.00309 0.01682 -2.99374 D34 1.20359 -0.00043 0.02784 -0.02410 0.00373 1.20732 D35 -0.89924 0.00022 0.01485 0.00701 0.02188 -0.87736 D36 -0.92306 0.00027 0.02260 -0.00566 0.01693 -0.90613 D37 -2.99210 -0.00023 0.03052 -0.02668 0.00384 -2.98826 D38 1.18826 0.00042 0.01754 0.00444 0.02199 1.21025 D39 -0.05209 -0.00062 -0.08111 -0.07500 -0.15612 -0.20821 D40 -3.06827 -0.00082 -0.07372 -0.10108 -0.17484 3.04007 D41 1.93799 -0.00048 -0.08451 -0.06455 -0.14902 1.78897 D42 -1.07820 -0.00067 -0.07711 -0.09063 -0.16774 -1.24594 D43 -2.22242 -0.00074 -0.06491 -0.10626 -0.17114 -2.39356 D44 1.04458 -0.00094 -0.05751 -0.13234 -0.18986 0.85471 D45 0.21754 -0.00017 0.01367 -0.02904 -0.01538 0.20216 D46 -2.94670 -0.00020 0.02407 -0.04917 -0.02510 -2.97180 D47 -1.80907 0.00015 0.01061 -0.02216 -0.01150 -1.82057 D48 1.30988 0.00013 0.02101 -0.04230 -0.02123 1.28865 D49 2.37739 -0.00011 -0.00022 -0.00105 -0.00133 2.37606 D50 -0.78685 -0.00013 0.01017 -0.02118 -0.01105 -0.79790 D51 -3.03792 0.00001 0.01094 -0.02337 -0.01245 -3.05037 D52 0.03807 -0.00004 -0.01620 0.02481 0.00860 0.04667 D53 -0.01873 0.00018 0.00283 0.00370 0.00646 -0.01227 D54 3.05725 0.00013 -0.02431 0.05188 0.02752 3.08477 D55 -0.00528 -0.00054 -0.00597 -0.00891 -0.01493 -0.02021 D56 3.06910 0.00017 -0.00434 0.01386 0.00949 3.07859 D57 -3.02263 -0.00084 0.00148 -0.03541 -0.03393 -3.05656 D58 0.05175 -0.00013 0.00312 -0.01264 -0.00951 0.04224 D59 -3.14148 0.00002 0.01132 -0.02075 -0.00947 3.13224 D60 -0.04032 -0.00005 -0.00698 0.00932 0.00229 -0.03803 D61 0.06405 0.00005 0.03733 -0.06716 -0.02985 0.03419 D62 -3.11798 -0.00003 0.01903 -0.03709 -0.01810 -3.13608 D63 -3.11740 -0.00014 -0.01491 0.02028 0.00534 -3.11206 D64 0.06906 -0.00006 -0.00032 -0.00190 -0.00224 0.06681 D65 0.06508 -0.00007 0.00338 -0.00981 -0.00645 0.05863 D66 -3.03166 0.00002 0.01797 -0.03199 -0.01403 -3.04569 D67 -0.03157 0.00012 0.00317 0.00002 0.00318 -0.02839 D68 3.06301 0.00002 -0.01210 0.02323 0.01110 3.07411 D69 3.04628 0.00068 -0.00517 0.03525 0.03003 3.07631 D70 -0.02637 -0.00003 -0.00655 0.01140 0.00485 -0.02151 D71 0.03604 0.00009 0.00890 -0.01328 -0.00440 0.03164 D72 3.11458 0.00000 0.01825 -0.03288 -0.01464 3.09994 D73 -3.08338 0.00012 -0.00130 0.00655 0.00525 -3.07813 D74 -0.00484 0.00004 0.00805 -0.01305 -0.00499 -0.00983 D75 -0.00229 0.00030 0.01266 -0.00681 0.00584 0.00355 D76 3.13590 0.00021 0.00515 0.00164 0.00680 -3.14049 D77 -3.12970 0.00005 0.00461 -0.00590 -0.00131 -3.13102 D78 0.00849 -0.00004 -0.00290 0.00254 -0.00036 0.00813 D79 -3.11362 -0.00002 -0.00597 0.00984 0.00387 -3.10975 D80 0.02566 -0.00001 -0.00336 0.00540 0.00203 0.02770 D81 0.03153 0.00007 0.00187 0.00102 0.00288 0.03442 D82 -3.11237 0.00007 0.00447 -0.00342 0.00105 -3.11132 D83 3.14056 -0.00000 0.00289 -0.00529 -0.00241 3.13816 D84 0.00236 0.00000 0.00230 -0.00412 -0.00182 0.00055 D85 0.00127 -0.00001 0.00030 -0.00087 -0.00058 0.00069 D86 -3.13693 -0.00000 -0.00029 0.00030 0.00001 -3.13692 D87 -3.14035 -0.00001 -0.00306 0.00534 0.00228 -3.13806 D88 0.00084 0.00000 -0.00243 0.00445 0.00203 0.00287 D89 -0.00100 -0.00000 -0.00052 0.00099 0.00047 -0.00053 D90 3.14018 0.00001 0.00012 0.00009 0.00021 3.14039 D91 -0.00074 0.00001 0.00028 -0.00019 0.00009 -0.00065 D92 -3.14078 0.00000 -0.00039 0.00082 0.00044 -3.14034 D93 3.13752 0.00001 0.00084 -0.00132 -0.00048 3.13704 D94 -0.00253 0.00000 0.00018 -0.00031 -0.00013 -0.00265 D95 -0.00007 -0.00000 -0.00064 0.00116 0.00052 0.00045 D96 -3.14059 -0.00000 -0.00111 0.00198 0.00088 -3.13971 D97 3.13998 0.00000 0.00003 0.00013 0.00016 3.14014 D98 -0.00053 0.00000 -0.00045 0.00096 0.00052 -0.00002 D99 0.00033 -0.00001 0.00042 -0.00104 -0.00062 -0.00029 D100 -3.14089 -0.00000 -0.00018 0.00013 -0.00005 -3.14095 D101 3.14085 -0.00001 0.00089 -0.00187 -0.00098 3.13987 D102 -0.00038 -0.00000 0.00029 -0.00070 -0.00041 -0.00079 D103 0.00022 0.00001 0.00016 -0.00004 0.00012 0.00034 D104 -3.14096 -0.00000 -0.00048 0.00086 0.00038 -3.14058 D105 3.14143 0.00001 0.00077 -0.00121 -0.00045 3.14099 D106 0.00026 -0.00000 0.00012 -0.00031 -0.00019 0.00007 Item Value Threshold Converged? Maximum Force 0.002310 0.000002 NO RMS Force 0.000488 0.000001 NO Maximum Displacement 0.705861 0.000006 NO RMS Displacement 0.105446 0.000004 NO Predicted change in Energy=-6.527573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.137682 5.350068 7.777851 2 9 0 0.283560 7.402922 0.900562 3 9 0 2.521620 10.152812 5.041799 4 8 0 2.562851 5.908488 5.043153 5 1 0 1.623596 5.705582 5.049879 6 7 0 4.944697 6.156766 1.659474 7 7 0 4.807055 8.197575 2.641766 8 7 0 4.632703 7.207197 3.561975 9 7 0 1.751340 7.741415 8.773248 10 7 0 0.156420 9.114979 16.085269 11 6 0 4.993754 7.511002 1.523949 12 6 0 4.707186 6.006080 2.955029 13 6 0 4.262130 7.513482 4.924752 14 6 0 2.742019 7.309425 5.151957 15 6 0 1.952774 8.081391 4.043033 16 6 0 1.403046 7.382513 2.968810 17 6 0 0.802016 8.094829 1.940156 18 6 0 0.691361 9.488792 1.969576 19 6 0 1.263136 10.165794 3.028204 20 6 0 1.888502 9.475576 4.031784 21 6 0 2.346483 7.835687 6.471487 22 6 0 2.054963 7.126023 7.618568 23 6 0 1.783365 5.518534 9.417873 24 6 0 1.609781 6.862609 9.780427 25 6 0 1.294891 7.330876 11.133154 26 6 0 1.180865 6.431123 12.204328 27 6 0 0.887174 6.884981 13.478072 28 6 0 0.702462 8.259309 13.699813 29 6 0 0.814187 9.169717 12.636118 30 6 0 1.107908 8.703006 11.368089 31 6 0 0.402494 8.731303 15.008555 32 1 0 5.181461 8.006158 0.584447 33 1 0 4.592105 5.082922 3.496276 34 1 0 1.470071 6.306929 2.899669 35 1 0 0.131969 9.983080 1.180923 36 1 0 2.300996 8.912502 6.576867 37 1 0 1.709942 4.645429 10.045829 38 1 0 1.324207 5.370833 12.051741 39 1 0 0.801954 6.186991 14.298494 40 1 0 0.672013 10.227045 12.810263 41 1 0 1.196747 9.396182 10.543713 42 1 0 4.547219 8.539607 5.131554 43 1 0 4.794297 6.848464 5.602515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.412765 0.000000 3 F 5.540735 5.451664 0.000000 4 O 2.823327 4.958786 4.244525 0.000000 5 H 2.798661 4.679048 4.537000 0.960945 0.000000 6 N 6.779723 4.884164 5.768866 4.145373 4.767402 7 N 6.450831 4.911748 3.847898 4.005376 4.705683 8 N 5.239053 5.102594 3.914485 2.857416 3.677422 9 N 2.618896 8.015493 4.509089 4.234594 4.245517 10 N 9.333442 15.281446 11.341494 11.747375 11.642870 11 C 7.206808 4.752496 5.046372 4.567509 5.200931 12 C 5.503846 5.073506 5.130954 2.994655 3.739950 13 C 4.163390 5.659977 3.163722 2.340422 3.200940 14 C 3.331610 4.911937 2.854043 1.416533 1.957959 15 C 4.630679 3.622391 2.368945 2.468591 2.601263 16 C 5.272324 2.351875 3.636351 2.796568 2.681714 17 C 6.587595 1.352142 4.100307 4.184402 4.006729 18 C 7.277152 2.379064 3.637214 5.076212 4.966892 19 C 6.820204 3.622138 2.374556 4.886096 4.910253 20 C 5.578076 4.083660 1.370991 3.768519 3.914020 21 C 2.815757 5.956353 2.728324 2.408537 2.660993 22 C 1.785002 6.953139 4.002369 2.893632 2.966799 23 C 1.686296 8.851266 6.416508 4.460699 4.374915 24 C 2.564521 8.994598 5.840503 4.925490 4.870009 25 C 3.986471 10.282699 6.824426 6.381146 6.305225 26 C 4.655950 11.380890 8.182323 7.312008 7.204759 27 C 6.034256 12.602633 9.193522 8.655016 8.542116 28 C 6.752272 12.834706 9.047425 9.161068 9.065946 29 C 6.320136 11.879663 7.845731 8.446690 8.378926 30 C 5.019207 10.580117 6.642474 7.066188 7.012151 31 C 8.168641 14.170892 10.288227 10.580390 10.479566 32 H 8.250119 4.945023 5.617015 5.580089 6.155577 33 H 4.942412 5.539286 5.690283 2.681838 3.407848 34 H 5.015769 2.570105 4.526068 2.438738 2.237988 35 H 8.307054 2.599768 4.543743 6.117868 5.957412 36 H 3.762974 6.210420 1.985820 3.383039 3.615923 37 H 2.413131 9.657859 7.485346 5.229678 5.107925 38 H 4.350668 11.382492 8.569738 7.137480 7.016250 39 H 6.708457 13.462979 10.216232 9.425480 9.297512 40 H 7.159488 12.246123 7.985963 9.085880 9.031761 41 H 4.990630 9.889254 5.709539 6.654804 6.632114 42 H 4.793946 6.113275 2.591049 3.296713 4.072583 43 H 3.746316 6.539306 4.049466 2.485114 3.415395 6 7 8 9 10 6 N 0.000000 7 N 2.269085 0.000000 8 N 2.195508 1.363096 0.000000 9 N 7.957036 6.865898 5.978713 0.000000 10 N 15.484902 14.254747 13.435387 7.608948 0.000000 11 C 1.361885 1.325048 2.091938 7.944726 15.427397 12 C 1.325738 2.216023 1.347818 6.752784 14.240011 13 C 3.601197 2.444781 1.445094 4.600754 11.999116 14 C 4.286940 3.369606 2.472485 3.779128 11.379044 15 C 4.282189 3.181818 2.859659 4.746693 12.219273 16 C 3.969901 3.515474 3.288353 5.825944 13.288980 17 C 4.582214 4.067327 4.253511 6.907768 14.196538 18 C 5.411971 4.365548 4.824478 7.104002 14.130771 19 C 5.612453 4.072171 4.515771 6.254717 13.145948 20 C 5.097322 3.476116 3.591226 5.050506 12.182636 21 C 5.720574 4.566415 3.753274 2.379325 9.942724 22 C 6.693342 5.787123 4.807004 1.343198 8.901990 23 C 8.402031 7.888954 6.727693 2.314685 7.748260 24 C 8.807369 7.935060 6.922856 1.344153 6.851019 25 C 10.220090 9.229850 8.275206 2.438451 5.385405 26 C 11.199806 10.378449 9.338509 3.716802 4.828486 27 C 12.516911 11.598013 10.604801 4.859592 3.507758 28 C 12.937814 11.795419 10.923804 5.063536 2.592437 29 C 12.108911 10.806254 10.038557 4.223751 3.511736 30 C 10.745301 9.491463 8.694656 2.841102 4.829786 31 C 14.333800 13.138588 12.298039 6.455874 1.169219 32 H 2.152206 2.099852 3.131316 8.882132 16.332666 33 H 2.156688 3.236890 2.125678 6.556215 13.943296 34 H 3.692379 3.844024 3.354306 6.052750 13.545141 35 H 6.167012 5.213301 5.799270 8.080273 14.929625 36 H 6.226074 4.719796 4.175464 2.549050 9.749354 37 H 9.114753 8.776674 7.559468 3.347582 7.672362 38 H 11.032899 10.424411 9.294865 4.068245 5.625984 39 H 13.300680 12.488499 11.445013 5.817724 3.490328 40 H 12.615986 11.163138 10.504160 4.862180 3.496882 41 H 10.172053 8.769934 8.083447 2.486035 5.645369 42 H 4.229807 2.526568 2.060631 4.660041 11.814992 43 H 4.006075 3.253659 2.078125 4.484473 11.684824 11 12 13 14 15 11 C 0.000000 12 C 2.096402 0.000000 13 C 3.478612 2.519949 0.000000 14 C 4.274738 3.222900 1.550483 0.000000 15 C 3.989823 3.616276 2.536350 1.564785 0.000000 16 C 3.872637 3.579399 3.466586 2.562094 1.394485 17 C 4.252617 4.543478 4.606318 3.833555 2.397189 18 C 4.756135 5.406223 5.038383 4.368340 2.805560 19 C 4.819565 5.400931 4.430080 3.854382 2.418721 20 C 4.448750 4.598019 3.206449 2.583697 1.395711 21 C 5.620640 4.613660 2.483124 1.474638 2.472401 22 C 6.777100 5.480617 3.504048 2.567070 3.702380 23 C 8.751603 7.110189 5.505654 4.724864 5.956999 24 C 8.946569 7.544111 5.571011 4.785847 5.875437 25 C 10.298099 8.959942 6.883466 6.153808 7.160020 26 C 11.391872 9.907832 7.978591 7.276300 8.362174 27 C 12.655314 11.229399 9.216541 8.540772 9.570103 28 C 12.931621 11.686113 9.498905 8.838999 9.739011 29 C 11.987511 10.903556 8.607938 7.949207 8.736243 30 C 10.650247 9.539800 7.271910 6.576677 7.399773 31 C 14.296971 13.086050 10.865678 10.229742 11.093620 32 H 1.078460 3.137659 4.463871 5.224793 4.732007 33 H 3.153882 1.076296 2.838494 3.334878 4.031851 34 H 3.969728 3.251536 3.654082 2.774104 2.165410 35 H 5.464959 6.316374 6.096998 5.452513 3.888885 36 H 5.894670 5.230177 2.921094 2.189686 2.689297 37 H 9.571696 7.817563 6.400376 5.666748 6.920864 38 H 11.352546 9.726164 8.001020 7.305844 8.478303 39 H 13.509745 11.998241 10.079655 9.417157 10.492265 40 H 12.386897 11.455340 9.079298 8.452637 9.116386 41 H 9.966308 9.022422 6.671870 5.984434 6.675259 42 H 3.777861 3.343891 1.084885 2.184607 2.850611 43 H 4.136839 2.779637 1.088491 2.151123 3.467901 16 17 18 19 20 16 C 0.000000 17 C 1.388078 0.000000 18 C 2.437494 1.398657 0.000000 19 C 2.787428 2.384402 1.380562 0.000000 20 C 2.397185 2.731633 2.384539 1.369180 0.000000 21 C 3.655706 4.794319 5.073401 4.296421 2.975086 22 C 4.702237 5.895152 6.273213 5.562251 4.291052 23 C 6.723799 7.969730 8.510732 7.918050 6.684249 24 C 6.834556 7.977512 8.291546 7.524872 6.320773 25 C 8.165223 9.237843 9.433558 8.586499 7.441879 26 C 9.287050 10.405030 10.692946 9.907359 8.749852 27 C 10.533672 11.601487 11.801003 10.959234 9.846126 28 C 10.789532 11.761228 11.794499 10.855057 9.816149 29 C 9.848741 10.749844 10.672021 9.669836 8.676536 30 C 8.507567 9.452479 9.440499 8.468619 7.418056 31 C 12.156307 13.089987 13.064157 12.096581 11.101876 32 H 4.511157 4.585341 4.927249 5.097965 4.988677 33 H 3.966917 5.085063 6.079334 6.093989 5.185715 34 H 1.079886 2.136248 3.405249 3.866547 3.390737 35 H 3.402224 2.142635 1.085915 2.173792 3.386794 36 H 4.020604 4.941115 4.914282 3.903960 2.639063 37 H 7.594077 8.855768 9.472145 8.939861 7.715629 38 H 9.303371 10.485084 10.909086 10.218591 9.027018 39 H 11.408432 12.504734 12.763869 11.960894 10.835161 40 H 10.270344 11.078017 10.865813 9.800095 8.894169 41 H 7.840700 8.710368 8.589518 7.555103 6.549049 42 H 3.987750 4.940586 5.076091 4.225372 3.025609 43 H 4.326914 5.559191 6.083063 5.486424 4.220492 21 22 23 24 25 21 C 0.000000 22 C 1.380000 0.000000 23 C 3.790447 2.428021 0.000000 24 C 3.526853 2.222882 1.402895 0.000000 25 C 4.805394 3.601664 2.542710 1.465708 0.000000 26 C 6.016388 4.719759 2.993352 2.499089 1.403557 27 C 7.219810 5.979600 4.376706 3.767658 2.421508 28 C 7.425022 6.332072 5.197616 4.258590 2.792974 29 C 6.490782 5.558059 4.962615 3.756420 2.423080 30 C 5.124746 4.176445 3.794792 2.481856 1.404600 31 C 8.801292 7.740767 6.594271 5.681803 4.216195 32 H 6.536314 7.747805 9.785946 9.931296 11.262177 33 H 4.633833 5.254012 6.568415 7.179978 8.616659 34 H 3.982848 4.825041 6.573180 6.904572 8.298760 35 H 6.124168 7.300955 9.513496 9.266754 10.365011 36 H 1.082915 2.082589 4.456262 3.865570 4.926818 37 H 4.833099 3.487690 1.077976 2.235253 2.926801 38 H 6.185450 4.823663 2.677668 2.732365 2.164816 39 H 8.146521 6.860993 5.022994 4.639179 3.401594 40 H 6.978720 6.203433 5.908764 4.623716 3.404184 41 H 4.509996 3.800872 4.080170 2.678095 2.150014 42 H 2.670985 3.794048 5.927756 5.749163 6.932378 43 H 2.778761 3.412545 5.038986 5.253217 6.562509 26 27 28 29 30 26 C 0.000000 27 C 1.383715 0.000000 28 C 2.409899 1.404303 0.000000 29 C 2.796568 2.436028 1.404553 0.000000 30 C 2.421998 2.793917 2.407943 1.382747 0.000000 31 C 3.709498 2.446670 1.423223 2.447479 3.708288 32 H 12.389799 13.636110 13.861397 12.871275 11.548435 33 H 9.449040 10.798619 11.372375 10.700993 9.338633 34 H 9.309980 10.610208 11.002005 10.169768 8.808318 35 H 11.628930 12.703874 12.649879 11.504281 10.313553 36 H 6.251419 7.330509 7.329278 6.244300 4.941978 37 H 2.850919 4.180052 5.237055 5.289722 4.309843 38 H 1.080760 2.125573 3.383194 3.877258 3.408452 39 H 2.142127 1.080530 2.159357 3.414718 3.874431 40 H 3.877514 3.414917 2.159678 1.080964 2.143027 41 H 3.398451 3.874588 3.390835 2.139112 1.080731 42 H 8.111853 9.262725 9.395519 8.405418 7.123898 43 H 7.537572 8.791550 9.181494 8.408393 7.090179 31 32 33 34 35 31 C 0.000000 32 H 15.212469 0.000000 33 H 12.782647 4.167901 0.000000 34 H 12.395258 4.692766 3.406057 0.000000 35 H 13.886811 5.455398 7.018918 4.273019 0.000000 36 H 8.644680 6.710264 5.422629 4.582710 5.913292 37 H 6.559911 10.623732 7.169023 7.340689 10.467429 38 H 4.570017 12.382333 9.162862 9.200977 11.868822 39 H 2.671568 14.510842 11.500962 11.419018 13.672229 40 H 2.672521 13.218851 11.339289 10.687567 11.644429 41 H 4.583417 10.816519 8.933030 8.249218 9.441400 42 H 10.713105 4.622014 3.824240 4.408514 6.097994 43 H 10.550194 5.164412 2.755768 4.318461 7.149376 36 37 38 39 40 36 H 0.000000 37 H 5.530908 0.000000 38 H 6.593313 2.167646 0.000000 39 H 8.324605 4.613677 2.446785 0.000000 40 H 6.575472 6.314573 4.958175 4.307407 0.000000 41 H 4.145983 4.804259 4.300445 4.955113 2.470411 42 H 2.696943 6.882213 8.265466 10.178143 8.765115 43 H 3.380261 5.840346 7.471107 9.591476 8.964355 41 42 43 41 H 0.000000 42 H 6.422682 0.000000 43 H 6.621833 1.772798 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): 0.3508227 0.0572123 0.0541982 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 2810.6378708216 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-9591.chk" B after Tr= 0.034785 -0.009281 0.004753 Rot= 0.999998 -0.000126 0.000060 -0.001728 Ang= -0.20 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3111 541. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2086 708. Restarting incremental Fock formation. Error on total polarization charges = 0.00824 SCF Done: E(RM06L) = -1754.60991432 A.U. after 23 cycles NFock= 23 Conv=0.52D-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 0.000822784 -0.000709136 -0.002295458 2 9 -0.000169052 0.001496973 0.001580711 3 9 0.003163588 0.004826348 -0.003665225 4 8 0.005841519 0.001033087 -0.000369623 5 1 -0.006214011 0.000292456 -0.000976986 6 7 -0.000043514 -0.002241446 0.001145828 7 7 -0.000764834 0.003817313 0.002128647 8 7 0.001054532 0.003167757 -0.001207256 9 7 -0.000293513 -0.001599658 0.001680310 10 7 0.000202988 -0.000179159 -0.000956217 11 6 -0.001349865 -0.004981874 0.007684763 12 6 0.001744285 0.002374035 -0.006868176 13 6 -0.002278885 -0.000610698 -0.004834362 14 6 -0.002256424 0.002491200 0.000324115 15 6 0.000521037 0.001686846 0.001266076 16 6 -0.000708505 0.001461749 0.000407148 17 6 0.000422751 0.000453878 -0.001826857 18 6 0.001504042 -0.001795367 0.001218232 19 6 -0.001027370 -0.002906789 -0.001212352 20 6 0.000156710 -0.001161072 -0.000157716 21 6 -0.000515913 -0.004079625 0.004065663 22 6 0.001428855 0.000943587 -0.002266372 23 6 -0.000694311 0.002388806 0.001155695 24 6 -0.000121515 0.000024318 0.000418787 25 6 0.000163400 -0.000265810 -0.000467677 26 6 -0.000398274 0.003960559 -0.000073711 27 6 0.000183339 0.002911281 -0.002436145 28 6 -0.000151475 0.000269154 0.000561447 29 6 0.000427448 -0.004252452 0.000153925 30 6 0.000102517 -0.002577656 0.000700171 31 6 -0.000538954 0.000403337 0.002432279 32 1 0.000177704 0.000766514 -0.001507323 33 1 -0.000468028 -0.002782863 0.000546537 34 1 0.000438835 -0.002718431 0.000119970 35 1 -0.001008668 0.000899007 -0.001420279 36 1 -0.000733557 -0.001802136 0.001455443 37 1 -0.000397085 -0.001769059 0.001846173 38 1 0.000454437 -0.002842941 -0.000747827 39 1 -0.000346393 -0.001180954 0.002429777 40 1 -0.000429100 0.002272159 0.000899732 41 1 0.000364314 0.001096112 -0.002493254 42 1 0.000200737 0.003253033 -0.000308965 43 1 0.001533424 -0.001832386 0.001870353 ------------------------------------------------------------------- Cartesian Forces: Max 0.007684763 RMS 0.002134317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013614133 RMS 0.002339913 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= 2.22D-03 DEPred=-6.53D-04 R=-3.40D+00 Trust test=-3.40D+00 RLast= 4.35D-01 DXMaxT set to 2.13D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00998 0.01099 0.01163 0.01219 Eigenvalues --- 0.01390 0.01450 0.01489 0.01570 0.01685 Eigenvalues --- 0.01753 0.01757 0.01801 0.01828 0.01923 Eigenvalues --- 0.02011 0.02044 0.02050 0.02121 0.02130 Eigenvalues --- 0.02131 0.02163 0.02171 0.02172 0.02181 Eigenvalues --- 0.02192 0.02209 0.02210 0.02212 0.02261 Eigenvalues --- 0.02283 0.02320 0.02420 0.02441 0.02474 Eigenvalues --- 0.02517 0.03082 0.04440 0.05513 0.06565 Eigenvalues --- 0.06986 0.07394 0.09267 0.12685 0.14157 Eigenvalues --- 0.15988 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16099 Eigenvalues --- 0.16609 0.17898 0.18995 0.22003 0.22049 Eigenvalues --- 0.22132 0.22973 0.23480 0.23528 0.23647 Eigenvalues --- 0.23710 0.24083 0.24665 0.24861 0.24950 Eigenvalues --- 0.24966 0.24990 0.24996 0.25000 0.25000 Eigenvalues --- 0.26312 0.26394 0.26619 0.27746 0.32422 Eigenvalues --- 0.34194 0.34407 0.34762 0.34842 0.35039 Eigenvalues --- 0.35136 0.35148 0.35170 0.35304 0.35407 Eigenvalues --- 0.35587 0.35604 0.35718 0.36263 0.37773 Eigenvalues --- 0.39533 0.41387 0.41543 0.41838 0.42307 Eigenvalues --- 0.43569 0.43922 0.44216 0.45132 0.45320 Eigenvalues --- 0.46089 0.46375 0.46667 0.46948 0.48258 Eigenvalues --- 0.48455 0.48788 0.50436 0.51240 0.51741 Eigenvalues --- 0.53132 0.53659 0.53940 0.55112 0.56164 Eigenvalues --- 0.58561 0.62364 1.22435 RFO step: Lambda=-2.53999936D-04 EMin= 2.29784706D-03 Quartic linear search produced a step of -0.81506. Iteration 1 RMS(Cart)= 0.08704322 RMS(Int)= 0.00370343 Iteration 2 RMS(Cart)= 0.00613682 RMS(Int)= 0.00002196 Iteration 3 RMS(Cart)= 0.00002782 RMS(Int)= 0.00001718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37316 0.00100 0.00899 -0.00402 0.00497 3.37814 R2 3.18664 0.00326 0.01434 -0.00418 0.01017 3.19680 R3 2.55518 -0.00192 -0.00874 0.00333 -0.00541 2.54977 R4 2.59080 0.00114 -0.01062 0.00613 -0.00449 2.58631 R5 1.81592 0.00600 0.00966 -0.00083 0.00883 1.82475 R6 2.67686 -0.00116 0.00674 -0.00544 0.00129 2.67815 R7 2.57359 -0.00071 -0.00118 0.00001 -0.00115 2.57244 R8 2.50528 -0.00530 -0.00682 -0.00056 -0.00738 2.49790 R9 2.57588 -0.00323 0.00027 -0.00312 -0.00285 2.57303 R10 2.50398 -0.00001 -0.00105 0.00048 -0.00057 2.50341 R11 2.54701 0.00325 0.00548 -0.00010 0.00537 2.55238 R12 2.73083 -0.00175 -0.00507 0.00082 -0.00425 2.72658 R13 2.53828 0.00125 -0.00300 0.00256 -0.00044 2.53784 R14 2.54008 -0.00009 0.00273 -0.00143 0.00130 2.54138 R15 2.20950 -0.00098 -0.00075 0.00008 -0.00067 2.20883 R16 2.03799 0.00170 0.00457 -0.00067 0.00390 2.04189 R17 2.03390 0.00271 0.00620 -0.00030 0.00590 2.03981 R18 2.92999 0.00013 -0.00175 0.00110 -0.00065 2.92934 R19 2.05014 0.00307 0.00599 -0.00088 0.00511 2.05524 R20 2.05695 0.00303 0.00719 -0.00008 0.00711 2.06406 R21 2.95702 0.00206 -0.00172 0.00141 -0.00031 2.95671 R22 2.78666 0.00305 0.00102 0.00055 0.00156 2.78823 R23 2.63519 0.00171 0.00128 0.00114 0.00243 2.63763 R24 2.63751 0.00329 0.00011 0.00015 0.00024 2.63775 R25 2.62309 -0.00025 0.00094 -0.00062 0.00035 2.62344 R26 2.04069 0.00273 0.00518 -0.00018 0.00500 2.04569 R27 2.64308 -0.00349 0.00061 -0.00337 -0.00275 2.64033 R28 2.60888 -0.00185 -0.01103 0.00464 -0.00640 2.60249 R29 2.05208 0.00196 0.00374 0.00031 0.00405 2.05613 R30 2.58738 0.00064 -0.00469 0.00283 -0.00189 2.58549 R31 2.60782 0.00086 0.00302 -0.00078 0.00225 2.61007 R32 2.04641 -0.00162 0.00302 -0.00065 0.00238 2.04879 R33 2.65109 -0.00078 -0.00687 0.00292 -0.00395 2.64714 R34 2.03708 0.00254 0.00536 0.00009 0.00545 2.04253 R35 2.76979 -0.00013 0.00003 -0.00021 -0.00018 2.76961 R36 2.65234 -0.00059 -0.00112 0.00007 -0.00105 2.65129 R37 2.65431 -0.00161 -0.00132 -0.00093 -0.00224 2.65206 R38 2.61484 0.00137 0.00054 0.00101 0.00156 2.61640 R39 2.04234 0.00296 0.00705 -0.00031 0.00674 2.04908 R40 2.65375 -0.00109 -0.00080 -0.00066 -0.00147 2.65228 R41 2.04191 0.00264 0.00613 -0.00019 0.00594 2.04785 R42 2.65422 -0.00059 -0.00100 -0.00002 -0.00102 2.65320 R43 2.68950 0.00150 0.00190 0.00054 0.00244 2.69194 R44 2.61301 0.00168 0.00129 0.00089 0.00218 2.61519 R45 2.04273 0.00242 0.00589 -0.00032 0.00557 2.04830 R46 2.04229 0.00263 0.00556 0.00016 0.00573 2.04801 A1 1.54845 0.00050 -0.00162 0.00201 0.00035 1.54880 A2 1.90913 -0.00273 -0.01544 0.00176 -0.01368 1.89546 A3 1.78925 -0.00277 -0.00287 -0.00563 -0.00850 1.78075 A4 1.78346 -0.00431 -0.00411 -0.00678 -0.01089 1.77256 A5 1.91390 0.00152 -0.00107 0.00425 0.00318 1.91708 A6 2.11232 -0.00265 -0.00750 -0.00103 -0.00851 2.10381 A7 2.24941 0.00113 0.00711 -0.00248 0.00466 2.25407 A8 1.94809 0.00193 0.00456 0.00059 0.00512 1.95321 A9 2.01110 0.00477 0.00581 0.00744 0.01326 2.02436 A10 2.15258 -0.00240 -0.00351 -0.00336 -0.00687 2.14571 A11 2.11944 -0.00237 -0.00228 -0.00411 -0.00639 2.11305 A12 1.92695 0.00079 0.00221 0.00068 0.00288 1.92984 A13 2.22443 -0.00131 -0.00458 -0.00114 -0.00571 2.21873 A14 2.13175 0.00052 0.00240 0.00043 0.00283 2.13459 A15 1.94090 0.00244 0.00592 -0.00188 0.00403 1.94492 A16 1.88898 -0.00113 -0.00528 -0.00163 -0.00692 1.88206 A17 1.90957 -0.00054 0.00210 0.00030 0.00240 1.91197 A18 1.93284 -0.00117 -0.00394 -0.00035 -0.00429 1.92854 A19 1.88355 -0.00024 -0.00103 0.00301 0.00199 1.88553 A20 1.90784 0.00064 0.00234 0.00060 0.00294 1.91078 A21 1.81616 0.00415 0.00058 0.00021 0.00079 1.81695 A22 1.94946 -0.00384 -0.00803 -0.00258 -0.01058 1.93888 A23 1.96899 -0.00481 -0.00938 -0.00361 -0.01297 1.95602 A24 1.90257 -0.00434 -0.00352 0.00176 -0.00179 1.90078 A25 1.92530 -0.00054 0.01284 -0.00270 0.01011 1.93541 A26 1.89947 0.00888 0.00742 0.00664 0.01405 1.91352 A27 2.09152 -0.01135 -0.00180 -0.00484 -0.00662 2.08490 A28 2.11968 0.01361 -0.00423 0.00904 0.00482 2.12450 A29 2.06720 -0.00237 0.00450 -0.00411 0.00039 2.06759 A30 2.07645 0.00246 0.00571 -0.00060 0.00519 2.08163 A31 2.12237 -0.00162 -0.00102 0.00088 -0.00012 2.12226 A32 2.08352 -0.00082 -0.00549 0.00003 -0.00544 2.07808 A33 2.06371 0.00098 0.00482 -0.00083 0.00396 2.06768 A34 2.08959 -0.00071 -0.00033 -0.00102 -0.00138 2.08821 A35 2.12953 -0.00028 -0.00478 0.00174 -0.00302 2.12651 A36 2.06247 -0.00086 -0.01253 0.00497 -0.00756 2.05491 A37 2.07046 0.00045 0.00707 -0.00302 0.00406 2.07452 A38 2.14962 0.00042 0.00521 -0.00189 0.00333 2.15294 A39 2.09904 0.00379 0.03002 -0.01144 0.01851 2.11754 A40 2.05582 0.00752 0.00969 -0.00061 0.00913 2.06495 A41 2.09658 -0.00488 0.01271 -0.00882 0.00393 2.10051 A42 2.12999 -0.00277 -0.02338 0.00945 -0.01396 2.11603 A43 2.23563 -0.00320 -0.00062 -0.00253 -0.00314 2.23248 A44 2.04116 0.00343 0.00358 0.00027 0.00386 2.04502 A45 2.00600 -0.00023 -0.00279 0.00219 -0.00060 2.00540 A46 1.97099 -0.00176 -0.00304 -0.00090 -0.00396 1.96703 A47 2.18466 0.00048 -0.00043 0.00004 -0.00038 2.18428 A48 2.12551 0.00129 0.00390 0.00079 0.00472 2.13023 A49 1.95309 -0.00045 -0.00120 -0.00009 -0.00131 1.95179 A50 2.09433 0.00074 0.00303 -0.00008 0.00296 2.09728 A51 2.23574 -0.00028 -0.00188 0.00025 -0.00163 2.23411 A52 2.00392 -0.00021 0.00124 -0.00134 -0.00012 2.00380 A53 2.10052 -0.00074 -0.00521 0.00197 -0.00325 2.09727 A54 2.17874 0.00095 0.00397 -0.00064 0.00333 2.18207 A55 2.11415 0.00182 0.00531 0.00021 0.00552 2.11966 A56 2.08871 -0.00095 -0.00168 -0.00062 -0.00230 2.08640 A57 2.08033 -0.00087 -0.00362 0.00042 -0.00321 2.07712 A58 2.10541 0.00058 0.00233 -0.00024 0.00209 2.10750 A59 2.10643 -0.00064 -0.00347 0.00047 -0.00300 2.10343 A60 2.07134 0.00006 0.00115 -0.00023 0.00092 2.07226 A61 2.08779 0.00070 0.00281 -0.00031 0.00250 2.09029 A62 2.09878 0.00035 0.00210 0.00012 0.00222 2.10100 A63 2.09661 -0.00105 -0.00491 0.00020 -0.00471 2.09190 A64 2.09937 -0.00167 -0.00640 0.00056 -0.00584 2.09353 A65 2.09149 0.00061 0.00234 -0.00005 0.00229 2.09378 A66 2.09232 0.00106 0.00406 -0.00051 0.00355 2.09588 A67 2.08588 0.00121 0.00477 -0.00037 0.00440 2.09028 A68 2.09618 -0.00115 -0.00525 0.00029 -0.00496 2.09122 A69 2.10113 -0.00006 0.00048 0.00008 0.00056 2.10169 A70 2.10759 0.00005 0.00012 -0.00005 0.00006 2.10765 A71 2.08064 -0.00082 -0.00529 0.00080 -0.00449 2.07615 A72 2.09496 0.00077 0.00517 -0.00074 0.00443 2.09938 A73 3.13785 0.00033 0.00420 -0.00606 -0.00186 3.13599 A74 3.14183 0.00000 0.00015 -0.00083 -0.00067 3.14116 D1 -0.01713 0.00017 -0.00370 0.01811 0.01439 -0.00274 D2 3.05682 0.00054 0.00422 0.01700 0.02119 3.07802 D3 0.00739 -0.00012 0.00457 -0.01898 -0.01444 -0.00704 D4 -3.14058 -0.00014 -0.00078 -0.00591 -0.00668 3.13593 D5 -3.00451 0.00200 0.01131 -0.00052 0.01079 -2.99371 D6 -0.95458 -0.00261 0.00361 0.00042 0.00401 -0.95057 D7 1.19171 0.00258 0.00044 0.00451 0.00496 1.19666 D8 0.00284 0.00005 -0.00074 0.00464 0.00390 0.00673 D9 3.13232 0.00016 0.00102 0.00285 0.00387 3.13619 D10 -0.01074 -0.00009 -0.00065 -0.00409 -0.00471 -0.01544 D11 3.14125 -0.00020 -0.00497 -0.00117 -0.00611 3.13514 D12 -0.01233 -0.00007 -0.00201 0.00038 -0.00164 -0.01397 D13 -3.03328 -0.00020 0.00835 -0.00535 0.00306 -3.03022 D14 0.00586 0.00003 0.00176 -0.00318 -0.00143 0.00444 D15 -3.12387 -0.00008 0.00004 -0.00143 -0.00139 -3.12526 D16 0.01525 0.00016 0.00180 0.00256 0.00437 0.01963 D17 -3.13608 0.00025 0.00582 -0.00019 0.00564 -3.13045 D18 3.02397 -0.00004 -0.01115 0.00907 -0.00204 3.02193 D19 -0.12737 0.00006 -0.00712 0.00632 -0.00078 -0.12814 D20 1.73870 -0.00060 -0.01868 0.00383 -0.01484 1.72386 D21 -0.38807 0.00007 -0.01398 0.00653 -0.00746 -0.39553 D22 -2.46547 0.00027 -0.01490 0.00659 -0.00831 -2.47378 D23 -1.25678 -0.00070 -0.00509 -0.00365 -0.00873 -1.26551 D24 2.89963 -0.00003 -0.00040 -0.00095 -0.00135 2.89828 D25 0.82223 0.00017 -0.00131 -0.00089 -0.00220 0.82003 D26 0.02219 -0.00014 0.00179 -0.01181 -0.01005 0.01214 D27 -3.05437 -0.00046 -0.00567 -0.01071 -0.01640 -3.07077 D28 -0.01681 0.00003 0.00176 -0.00295 -0.00120 -0.01800 D29 3.12711 0.00013 0.00248 0.00237 0.00484 3.13195 D30 1.18838 0.00015 -0.00832 0.03012 0.02181 1.21019 D31 -0.89375 0.00446 0.00236 0.03216 0.03451 -0.85924 D32 -2.97843 -0.00340 -0.01244 0.02456 0.01211 -2.96631 D33 -2.99374 -0.00044 -0.01371 0.02657 0.01287 -2.98087 D34 1.20732 0.00388 -0.00304 0.02861 0.02557 1.23289 D35 -0.87736 -0.00399 -0.01783 0.02101 0.00318 -0.87419 D36 -0.90613 -0.00050 -0.01380 0.02896 0.01516 -0.89097 D37 -2.98826 0.00382 -0.00313 0.03100 0.02786 -2.96039 D38 1.21025 -0.00405 -0.01793 0.02340 0.00547 1.21571 D39 -0.20821 0.00238 0.12725 -0.00973 0.11749 -0.09071 D40 3.04007 0.00373 0.14251 -0.01043 0.13210 -3.11102 D41 1.78897 0.00270 0.12146 -0.00988 0.11154 1.90051 D42 -1.24594 0.00405 0.13672 -0.01058 0.12615 -1.11979 D43 -2.39356 0.00477 0.13949 -0.00813 0.13136 -2.26220 D44 0.85471 0.00612 0.15475 -0.00882 0.14597 1.00068 D45 0.20216 0.00144 0.01253 -0.00278 0.00977 0.21194 D46 -2.97180 0.00150 0.02046 -0.00537 0.01510 -2.95670 D47 -1.82057 -0.00043 0.00937 0.00094 0.01032 -1.81025 D48 1.28865 -0.00037 0.01730 -0.00166 0.01564 1.30430 D49 2.37606 -0.00028 0.00108 -0.00370 -0.00264 2.37342 D50 -0.79790 -0.00022 0.00901 -0.00630 0.00268 -0.79522 D51 -3.05037 -0.00056 0.01015 -0.00274 0.00737 -3.04300 D52 0.04667 0.00006 -0.00701 0.00541 -0.00163 0.04503 D53 -0.01227 -0.00087 -0.00527 -0.00126 -0.00647 -0.01874 D54 3.08477 -0.00025 -0.02243 0.00689 -0.01548 3.06929 D55 -0.02021 0.00263 0.01217 0.00052 0.01271 -0.00750 D56 3.07859 -0.00119 -0.00773 0.00097 -0.00679 3.07180 D57 -3.05656 0.00452 0.02766 -0.00011 0.02760 -3.02897 D58 0.04224 0.00069 0.00775 0.00034 0.00810 0.05034 D59 3.13224 0.00088 0.00772 0.00596 0.01367 -3.13727 D60 -0.03803 0.00021 -0.00187 0.00136 -0.00051 -0.03854 D61 0.03419 0.00030 0.02433 -0.00203 0.02232 0.05651 D62 -3.13608 -0.00037 0.01475 -0.00662 0.00814 -3.12794 D63 -3.11206 -0.00015 -0.00435 -0.00470 -0.00905 -3.12110 D64 0.06681 -0.00048 0.00183 -0.00636 -0.00452 0.06229 D65 0.05863 0.00050 0.00526 -0.00005 0.00521 0.06384 D66 -3.04569 0.00018 0.01144 -0.00170 0.00973 -3.03595 D67 -0.02839 -0.00064 -0.00259 -0.00097 -0.00355 -0.03194 D68 3.07411 -0.00030 -0.00905 0.00075 -0.00829 3.06582 D69 3.07631 -0.00363 -0.02448 0.00145 -0.02297 3.05334 D70 -0.02151 -0.00001 -0.00396 0.00079 -0.00319 -0.02471 D71 0.03164 0.00015 0.00358 0.00219 0.00578 0.03742 D72 3.09994 0.00043 0.01193 0.00092 0.01285 3.11279 D73 -3.07813 0.00003 -0.00428 0.00477 0.00049 -3.07764 D74 -0.00983 0.00031 0.00407 0.00350 0.00756 -0.00227 D75 0.00355 0.00007 -0.00476 0.01714 0.01238 0.01593 D76 -3.14049 -0.00003 -0.00554 0.01154 0.00599 -3.13450 D77 -3.13102 0.00009 0.00107 0.00276 0.00384 -3.12718 D78 0.00813 -0.00002 0.00029 -0.00284 -0.00254 0.00558 D79 -3.10975 -0.00002 -0.00316 0.00015 -0.00301 -3.11275 D80 0.02770 0.00003 -0.00166 0.00049 -0.00117 0.02652 D81 0.03442 0.00009 -0.00235 0.00604 0.00369 0.03811 D82 -3.11132 0.00014 -0.00085 0.00637 0.00552 -3.10580 D83 3.13816 0.00006 0.00196 -0.00002 0.00194 3.14009 D84 0.00055 0.00004 0.00148 0.00007 0.00155 0.00210 D85 0.00069 0.00001 0.00047 -0.00036 0.00011 0.00081 D86 -3.13692 -0.00001 -0.00001 -0.00026 -0.00027 -3.13719 D87 -3.13806 -0.00007 -0.00186 -0.00033 -0.00219 -3.14025 D88 0.00287 -0.00004 -0.00165 0.00015 -0.00150 0.00137 D89 -0.00053 -0.00002 -0.00038 -0.00000 -0.00038 -0.00092 D90 3.14039 0.00002 -0.00017 0.00048 0.00031 3.14070 D91 -0.00065 0.00001 -0.00007 0.00039 0.00032 -0.00033 D92 -3.14034 -0.00001 -0.00036 0.00011 -0.00025 -3.14059 D93 3.13704 0.00002 0.00039 0.00030 0.00069 3.13773 D94 -0.00265 0.00000 0.00010 0.00002 0.00012 -0.00253 D95 0.00045 -0.00002 -0.00042 -0.00007 -0.00050 -0.00005 D96 -3.13971 -0.00003 -0.00071 -0.00013 -0.00085 -3.14056 D97 3.14014 0.00000 -0.00013 0.00021 0.00008 3.14022 D98 -0.00002 -0.00001 -0.00042 0.00015 -0.00027 -0.00029 D99 -0.00029 0.00001 0.00051 -0.00028 0.00023 -0.00006 D100 -3.14095 -0.00001 0.00004 -0.00030 -0.00026 -3.14121 D101 3.13987 0.00002 0.00080 -0.00022 0.00058 3.14044 D102 -0.00079 -0.00000 0.00033 -0.00024 0.00009 -0.00070 D103 0.00034 0.00001 -0.00010 0.00031 0.00021 0.00055 D104 -3.14058 -0.00003 -0.00031 -0.00017 -0.00048 -3.14107 D105 3.14099 0.00003 0.00036 0.00034 0.00070 -3.14149 D106 0.00007 -0.00000 0.00015 -0.00015 0.00001 0.00007 Item Value Threshold Converged? Maximum Force 0.013614 0.000002 NO RMS Force 0.002340 0.000001 NO Maximum Displacement 0.561180 0.000006 NO RMS Displacement 0.088564 0.000004 NO Predicted change in Energy=-3.787757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187329 5.359039 7.781070 2 9 0 0.053549 7.323745 1.072529 3 9 0 2.818584 10.182115 4.803928 4 8 0 2.569222 5.934833 5.062977 5 1 0 1.620289 5.756297 5.071018 6 7 0 4.926646 6.211223 1.627696 7 7 0 4.801915 8.241871 2.652041 8 7 0 4.640924 7.232531 3.551619 9 7 0 1.780420 7.739332 8.791478 10 7 0 0.081507 9.096614 16.084293 11 6 0 4.971367 7.567824 1.524253 12 6 0 4.704338 6.040613 2.919482 13 6 0 4.286506 7.519982 4.920400 14 6 0 2.766722 7.334653 5.162972 15 6 0 1.978531 8.095635 4.045967 16 6 0 1.304099 7.367631 3.064471 17 6 0 0.705579 8.043050 2.009552 18 6 0 0.719476 9.437594 1.924529 19 6 0 1.417412 10.131558 2.887811 20 6 0 2.045348 9.483844 3.916444 21 6 0 2.377841 7.856242 6.487251 22 6 0 2.093218 7.137970 7.632134 23 6 0 1.800123 5.513212 9.420603 24 6 0 1.627879 6.853032 9.791377 25 6 0 1.295922 7.316098 11.141710 26 6 0 1.164282 6.418228 12.211718 27 6 0 0.851967 6.871711 13.482055 28 6 0 0.664693 8.244655 13.705301 29 6 0 0.794512 9.151885 12.641657 30 6 0 1.107110 8.686825 11.376277 31 6 0 0.344485 8.716027 15.010870 32 1 0 5.145084 8.080353 0.589017 33 1 0 4.591235 5.103365 3.442855 34 1 0 1.277534 6.285519 3.078789 35 1 0 0.151744 9.921145 1.132235 36 1 0 2.326398 8.933361 6.599508 37 1 0 1.715164 4.634066 10.043613 38 1 0 1.308930 5.354512 12.058903 39 1 0 0.752656 6.172942 14.304376 40 1 0 0.649779 10.211755 12.816559 41 1 0 1.209839 9.379674 10.549265 42 1 0 4.584067 8.544142 5.133479 43 1 0 4.820773 6.839294 5.586918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.308735 0.000000 3 F 5.702975 5.453350 0.000000 4 O 2.804534 4.917455 4.262475 0.000000 5 H 2.797093 4.571595 4.592941 0.965616 0.000000 6 N 6.789263 5.029214 5.504576 4.175524 4.795355 7 N 6.438456 5.087709 3.511234 4.014966 4.706620 8 N 5.236255 5.215191 3.686360 2.874052 3.689455 9 N 2.617689 7.920667 4.790149 4.216651 4.218992 10 N 9.345986 15.116114 11.658325 11.732647 11.611106 11 C 7.195649 4.944549 4.714368 4.578158 5.204892 12 C 5.516785 5.165994 4.925367 3.027289 3.771114 13 C 4.154474 5.723858 3.042255 2.341387 3.200310 14 C 3.330643 4.908477 2.870478 1.417216 1.952939 15 C 4.635035 3.625286 2.373519 2.460141 2.579063 16 C 5.202004 2.352367 3.638777 2.765407 2.592799 17 C 6.535283 1.349279 4.104744 4.152247 3.929187 18 C 7.286170 2.374388 3.640261 5.053786 4.925830 19 C 6.878496 3.610981 2.374309 4.865236 4.893921 20 C 5.654159 4.089149 1.368614 3.766227 3.925344 21 C 2.818916 5.916511 2.904740 2.399375 2.643741 22 C 1.787633 6.871913 4.218024 2.876576 2.948219 23 C 1.691675 8.718881 6.644517 4.445018 4.360082 24 C 2.566385 8.872338 6.113527 4.907849 4.846098 25 C 3.989810 10.145539 7.120396 6.362404 6.276264 26 C 4.668955 11.230993 8.472244 7.301508 7.185797 27 C 6.047528 12.443397 9.494011 8.643355 8.519390 28 C 6.763261 12.681029 9.360953 9.146161 9.036366 29 C 6.320674 11.736091 8.160161 8.422316 8.338254 30 C 5.016627 10.446780 6.954193 7.040525 6.971918 31 C 8.181408 14.010726 10.604350 10.566223 10.449322 32 H 8.238902 5.170103 5.253140 5.590585 6.157415 33 H 4.966311 5.580244 5.548740 2.721152 3.450182 34 H 4.878272 2.569266 4.531489 2.393416 2.089626 35 H 8.316455 2.599941 4.545489 6.098001 5.917482 36 H 3.767122 6.189038 2.241816 3.378027 3.595637 37 H 2.422318 9.511871 7.710556 5.218059 5.098539 38 H 4.367088 11.231842 8.844177 7.132187 7.006348 39 H 6.728613 13.300183 10.516655 9.421256 9.283387 40 H 7.160242 12.108606 8.301015 9.060594 8.988125 41 H 4.978342 9.765878 6.020039 6.619230 6.580920 42 H 4.785287 6.205342 2.430739 3.297433 4.069393 43 H 3.733696 6.583375 3.974454 2.482347 3.417914 6 7 8 9 10 6 N 0.000000 7 N 2.277800 0.000000 8 N 2.196858 1.361589 0.000000 9 N 7.972054 6.861098 5.991282 0.000000 10 N 15.517540 14.263177 13.465921 7.610103 0.000000 11 C 1.361274 1.324749 2.081304 7.938774 15.435113 12 C 1.321832 2.219590 1.350661 6.776082 14.283625 13 C 3.600629 2.435615 1.442845 4.616691 12.033300 14 C 4.292499 3.357057 2.473767 3.781880 11.383766 15 C 4.253285 3.152128 2.842124 4.762990 12.227917 16 C 4.065028 3.628927 3.374903 5.758790 13.190902 17 C 4.617230 4.151179 4.303702 6.873286 14.127909 18 C 5.310166 4.315708 4.784086 7.152949 14.178229 19 C 5.410328 3.883473 4.385890 6.380267 13.304243 20 C 4.924460 3.277175 3.455218 5.184542 12.331390 21 C 5.728680 4.553425 3.758790 2.383284 9.945596 22 C 6.703764 5.775549 4.811482 1.342966 8.906304 23 C 8.425662 7.891120 6.743233 2.313395 7.758813 24 C 8.828333 7.935584 6.939528 1.344840 6.857531 25 C 10.243016 9.231658 8.294909 2.436689 5.392047 26 C 11.234757 10.389681 9.367361 3.717927 4.831459 27 C 12.552493 11.608989 10.634846 4.859661 3.509337 28 C 12.967946 11.802168 10.951350 5.064173 2.593366 29 C 12.125566 10.801843 10.055228 4.217961 3.516131 30 C 10.758824 9.484822 8.707933 2.834127 4.835825 31 C 14.365918 13.146640 12.327798 6.457296 1.168863 32 H 2.149469 2.097599 3.122497 8.872296 16.333285 33 H 2.152825 3.243454 2.132521 6.592175 14.003201 34 H 3.927749 4.053478 3.526016 5.916188 13.359486 35 H 6.067017 5.172413 5.764963 8.128769 14.974940 36 H 6.236204 4.710503 4.188017 2.555099 9.748197 37 H 9.144873 8.785193 7.580111 3.348847 7.685895 38 H 11.073929 10.441592 9.327542 4.072559 5.631488 39 H 13.346231 12.508152 11.483168 5.822535 3.488037 40 H 12.628797 11.155183 10.518752 4.857211 3.499222 41 H 10.170946 8.750072 8.083912 2.471052 5.655952 42 H 4.224972 2.509255 2.055684 4.678580 11.853210 43 H 4.010127 3.252857 2.080727 4.508107 11.736738 11 12 13 14 15 11 C 0.000000 12 C 2.085747 0.000000 13 C 3.464843 2.523249 0.000000 14 C 4.260881 3.234524 1.550140 0.000000 15 C 3.949012 3.594733 2.534317 1.564621 0.000000 16 C 3.982613 3.652892 3.516026 2.558136 1.395773 17 C 4.319526 4.563748 4.644317 3.833301 2.402115 18 C 4.662064 5.329965 5.037478 4.370479 2.808304 19 C 4.589403 5.247925 4.379892 3.849633 2.408561 20 C 4.237370 4.463183 3.144436 2.587129 1.395839 21 C 5.607220 4.630127 2.492208 1.475466 2.485282 22 C 6.765703 5.498293 3.508554 2.566915 3.713606 23 C 8.753889 7.139832 5.519154 4.730685 5.965522 24 C 8.946238 7.572817 5.589234 4.790725 5.888697 25 C 10.298920 8.991618 6.905785 6.157020 7.170997 26 C 11.403393 9.950891 8.007837 7.286457 8.375929 27 C 12.666612 11.273838 9.247608 8.549137 9.581591 28 C 12.937676 11.726483 9.529804 8.844094 9.749416 29 C 11.981320 10.931031 8.629886 7.944977 8.740907 30 C 10.641759 9.563465 7.290297 6.571745 7.405561 31 C 14.304379 13.128892 10.898974 10.235063 11.103337 32 H 1.080523 3.128237 4.451073 5.209006 4.688049 33 H 3.146283 1.079420 2.848865 3.356531 4.017916 34 H 4.207766 3.439236 3.737558 2.768064 2.168720 35 H 5.377784 6.243307 6.100167 5.456637 3.893516 36 H 5.883772 5.250255 2.942630 2.193943 2.709865 37 H 9.580673 7.852820 6.417758 5.676231 6.929904 38 H 11.370622 9.773871 8.032026 7.321201 8.495250 39 H 13.530512 12.051934 10.117392 9.432459 10.508780 40 H 12.376699 11.479983 9.100591 8.446097 9.119585 41 H 9.943980 9.031857 6.678957 5.968094 6.673270 42 H 3.758951 3.344234 1.087588 2.183226 2.858786 43 H 4.130216 2.786873 1.092256 2.155049 3.468611 16 17 18 19 20 16 C 0.000000 17 C 1.388262 0.000000 18 C 2.434337 1.397202 0.000000 19 C 2.771885 2.374850 1.377176 0.000000 20 C 2.398680 2.739910 2.393282 1.368182 0.000000 21 C 3.620371 4.783424 5.105808 4.365256 3.060832 22 C 4.641013 5.861582 6.304934 5.650389 4.394517 23 C 6.639679 7.907072 8.529930 8.009555 6.791305 24 C 6.754325 7.926133 8.330213 7.645407 6.450604 25 C 8.077408 9.180048 9.475730 8.721722 7.580583 26 C 9.197448 10.340921 10.730362 10.039330 8.887398 27 C 10.439177 11.533074 11.839667 11.098844 9.987408 28 C 10.696040 11.697558 11.841144 11.006592 9.963108 29 C 9.755293 10.690139 10.721198 9.822692 8.820665 30 C 8.418147 9.397405 9.489439 8.616124 7.560730 31 C 12.060493 13.023731 13.111582 12.252488 11.250279 32 H 4.624826 4.661386 4.817852 4.836056 4.759194 33 H 4.009406 5.078822 6.006777 5.971931 5.088657 34 H 1.082532 2.135255 3.402840 3.853317 3.394184 35 H 3.403217 2.145613 1.088058 2.174451 3.395406 36 H 3.999137 4.948475 4.969092 4.004825 2.753335 37 H 7.506649 8.785589 9.486031 9.028653 7.821226 38 H 9.216967 10.420256 10.941871 10.341222 9.159331 39 H 11.316662 12.436326 12.803111 12.101673 10.979174 40 H 10.179411 11.022604 10.919730 9.958701 9.038226 41 H 7.751087 8.658380 8.638859 7.701058 6.686049 42 H 4.052550 5.005265 5.102027 4.194117 2.968048 43 H 4.359917 5.584031 6.081520 5.450417 4.181760 21 22 23 24 25 21 C 0.000000 22 C 1.381189 0.000000 23 C 3.798434 2.434002 0.000000 24 C 3.533570 2.227119 1.400806 0.000000 25 C 4.808980 3.603406 2.542995 1.465614 0.000000 26 C 6.025788 4.727952 3.002277 2.502404 1.403003 27 C 7.226678 5.986081 4.386332 3.771405 2.423178 28 C 7.428726 6.336307 5.206593 4.264170 2.798690 29 C 6.485547 5.553180 4.962497 3.755439 2.423090 30 C 5.119297 4.170128 3.791668 2.479094 1.403412 31 C 8.804876 7.745584 6.605149 5.688670 4.223202 32 H 6.518975 7.733529 9.786516 9.927763 11.258751 33 H 4.663239 5.284862 6.609973 7.221256 8.661849 34 H 3.910941 4.703718 6.410005 6.745639 8.128538 35 H 6.155934 7.332399 9.531216 9.304462 10.406008 36 H 1.084174 2.084255 4.464635 3.873464 4.930418 37 H 4.844509 3.496811 1.080859 2.234960 2.928288 38 H 6.200365 4.836539 2.688323 2.736597 2.165463 39 H 8.159789 6.873659 5.038220 4.647117 3.406523 40 H 6.970995 6.197575 5.910340 4.624871 3.406971 41 H 4.492775 3.783550 4.070853 2.670781 2.148662 42 H 2.678309 3.798016 5.942753 5.770174 6.958364 43 H 2.795121 3.422232 5.057664 5.279416 6.596032 26 27 28 29 30 26 C 0.000000 27 C 1.384538 0.000000 28 C 2.411683 1.403525 0.000000 29 C 2.791856 2.430795 1.404015 0.000000 30 C 2.418215 2.791780 2.411555 1.383902 0.000000 31 C 3.713112 2.448737 1.424513 2.450646 3.713854 32 H 12.397444 13.642658 13.861378 12.858530 11.534211 33 H 9.506094 10.857933 11.428176 10.743536 9.376539 34 H 9.134595 10.428455 10.822963 9.994889 8.639654 35 H 11.664073 12.739992 12.694712 11.552995 10.362271 36 H 6.258858 7.334426 7.329930 6.237146 4.936088 37 H 2.861360 4.192260 5.248599 5.292269 4.309359 38 H 1.084328 2.129805 3.388007 3.876115 3.407495 39 H 2.146816 1.083675 2.158383 3.411816 3.875436 40 H 3.875745 3.411694 2.158604 1.083911 2.146852 41 H 3.396467 3.875462 3.397942 2.145340 1.083762 42 H 8.143458 9.296468 9.430128 8.432248 7.147175 43 H 7.578601 8.836609 9.228011 8.445602 7.121892 31 32 33 34 35 31 C 0.000000 32 H 15.213142 0.000000 33 H 12.841541 4.160962 0.000000 34 H 12.212801 4.937443 3.537039 0.000000 35 H 13.932191 5.349490 6.946873 4.274839 0.000000 36 H 8.644433 6.693177 5.455531 4.528426 5.966230 37 H 6.573797 10.631587 7.215402 7.171303 10.479033 38 H 4.576466 12.397765 9.223496 9.028300 11.898961 39 H 2.670771 14.527309 11.569413 11.238415 13.708224 40 H 2.673089 13.200888 11.379677 10.518250 11.698544 41 H 4.592949 10.788000 8.956658 8.086185 9.491744 42 H 10.750184 4.602388 3.833693 4.500698 6.127934 43 H 10.600479 5.159886 2.768238 4.376291 7.151352 36 37 38 39 40 36 H 0.000000 37 H 5.542509 0.000000 38 H 6.606693 2.178408 0.000000 39 H 8.334360 4.631270 2.453857 0.000000 40 H 6.564836 6.319406 4.959973 4.305368 0.000000 41 H 4.128739 4.799148 4.300087 4.959133 2.479244 42 H 2.719890 6.901355 8.298299 10.218006 8.791432 43 H 3.410625 5.862591 7.511605 9.643012 9.002133 41 42 43 41 H 0.000000 42 H 6.435392 0.000000 43 H 6.642083 1.779928 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): 0.3468170 0.0568932 0.0542833 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 2809.7189543728 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-9591.chk" B after Tr= 0.050399 -0.022914 0.013129 Rot= 0.999998 0.000366 -0.000108 -0.001930 Ang= 0.23 deg. B after Tr= 0.013278 -0.012811 0.008165 Rot= 1.000000 0.000489 -0.000154 -0.000109 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= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2870. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3272 2795. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2870. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3245 381. EnCoef did 89 forward-backward iterations Rare condition: small coef for last iteration: 0.200D-14 EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61225071 A.U. after 21 cycles NFock= 21 Conv=0.64D-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 -0.000895083 -0.000230402 -0.000456695 2 9 0.000078990 0.000243866 0.000149038 3 9 0.000606028 -0.000865715 0.000870528 4 8 0.001395100 -0.000320968 -0.000295644 5 1 -0.001250781 0.000002438 -0.000148735 6 7 -0.000511819 0.000777008 0.000353061 7 7 -0.000131897 -0.000827581 -0.000140394 8 7 0.000018661 0.000073888 0.001058096 9 7 -0.000277576 -0.000322156 0.000553046 10 7 0.000072639 0.000108725 -0.000317091 11 6 0.000375340 -0.000150194 -0.000598353 12 6 0.000572228 0.000378598 -0.000185107 13 6 -0.000507392 0.000228779 -0.000911819 14 6 -0.000392104 0.000213810 -0.000426428 15 6 0.000411290 0.000695884 0.000799124 16 6 -0.000407132 0.000202110 0.000060310 17 6 -0.000026484 0.000172948 -0.000110587 18 6 0.000262649 -0.000436641 0.000137331 19 6 -0.000273581 -0.000417555 -0.000173890 20 6 -0.000100519 -0.000653618 -0.000065181 21 6 0.000057154 -0.000066695 0.000184293 22 6 0.000773506 0.000134405 -0.000198250 23 6 0.000900931 0.000441632 0.000294632 24 6 -0.000579819 0.000263851 -0.000293394 25 6 -0.000040389 -0.000136273 -0.000102150 26 6 -0.000073841 0.000819078 0.000056195 27 6 0.000054070 0.000492725 -0.000578416 28 6 -0.000026004 0.000311497 0.000006267 29 6 0.000141392 -0.000896780 -0.000070308 30 6 -0.000033233 -0.000322962 0.000234022 31 6 -0.000165171 -0.000249976 0.000656604 32 1 0.000107836 0.000241591 -0.000532524 33 1 -0.000136779 -0.000556417 0.000242433 34 1 0.000097049 -0.000386619 -0.000239456 35 1 -0.000181671 0.000204576 -0.000298097 36 1 -0.000089330 0.000724647 -0.000184682 37 1 -0.000027132 -0.000316837 0.000403241 38 1 0.000116653 -0.000571927 -0.000143240 39 1 -0.000069746 -0.000241361 0.000466978 40 1 -0.000089483 0.000462040 0.000171328 41 1 0.000073056 0.000195637 -0.000463844 42 1 0.000060102 0.000886983 -0.000175467 43 1 0.000112291 -0.000306041 0.000413223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395100 RMS 0.000437285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002711600 RMS 0.000437954 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= -1.14D-04 DEPred=-3.79D-04 R= 3.02D-01 Trust test= 3.02D-01 RLast= 1.52D-01 DXMaxT set to 2.13D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00992 0.01088 0.01161 0.01216 Eigenvalues --- 0.01388 0.01466 0.01566 0.01602 0.01668 Eigenvalues --- 0.01753 0.01790 0.01800 0.01828 0.01987 Eigenvalues --- 0.02016 0.02044 0.02051 0.02122 0.02130 Eigenvalues --- 0.02137 0.02168 0.02172 0.02172 0.02181 Eigenvalues --- 0.02197 0.02209 0.02212 0.02227 0.02260 Eigenvalues --- 0.02293 0.02321 0.02438 0.02444 0.02477 Eigenvalues --- 0.02528 0.03245 0.04428 0.05500 0.06225 Eigenvalues --- 0.07157 0.07522 0.09307 0.12597 0.13105 Eigenvalues --- 0.15986 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16156 Eigenvalues --- 0.16417 0.17463 0.19140 0.22003 0.22108 Eigenvalues --- 0.22214 0.22984 0.23476 0.23534 0.23655 Eigenvalues --- 0.23755 0.24094 0.24688 0.24867 0.24929 Eigenvalues --- 0.24980 0.24997 0.24998 0.25000 0.25307 Eigenvalues --- 0.26339 0.26582 0.26880 0.27745 0.34166 Eigenvalues --- 0.34227 0.34749 0.34841 0.34936 0.35039 Eigenvalues --- 0.35137 0.35161 0.35222 0.35312 0.35449 Eigenvalues --- 0.35590 0.35632 0.36252 0.36696 0.39457 Eigenvalues --- 0.39606 0.41307 0.41414 0.41743 0.42283 Eigenvalues --- 0.43506 0.44166 0.44919 0.45133 0.45397 Eigenvalues --- 0.45951 0.46670 0.46685 0.47736 0.48457 Eigenvalues --- 0.48645 0.50149 0.51218 0.51520 0.52043 Eigenvalues --- 0.53150 0.53747 0.54505 0.55113 0.56444 Eigenvalues --- 0.58546 0.62608 1.22465 RFO step: Lambda=-1.11213613D-04 EMin= 2.57188943D-03 Quartic linear search produced a step of -0.33282. Iteration 1 RMS(Cart)= 0.02866548 RMS(Int)= 0.00023640 Iteration 2 RMS(Cart)= 0.00051453 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37814 0.00021 0.00202 -0.00252 -0.00051 3.37763 R2 3.19680 0.00054 0.00247 -0.00254 -0.00007 3.19673 R3 2.54977 -0.00027 -0.00177 0.00228 0.00051 2.55028 R4 2.58631 0.00047 -0.00284 0.00481 0.00197 2.58827 R5 1.82475 0.00123 0.00101 0.00015 0.00116 1.82590 R6 2.67815 0.00032 0.00232 -0.00321 -0.00089 2.67727 R7 2.57244 -0.00043 -0.00010 -0.00039 -0.00049 2.57195 R8 2.49790 0.00024 -0.00033 0.00036 0.00003 2.49793 R9 2.57303 0.00027 0.00106 -0.00153 -0.00047 2.57256 R10 2.50341 0.00018 -0.00024 0.00053 0.00029 2.50370 R11 2.55238 0.00000 0.00045 -0.00043 0.00002 2.55240 R12 2.72658 -0.00010 -0.00066 0.00069 0.00004 2.72662 R13 2.53784 0.00029 -0.00108 0.00197 0.00089 2.53873 R14 2.54138 -0.00045 0.00068 -0.00150 -0.00081 2.54056 R15 2.20883 -0.00027 -0.00008 -0.00003 -0.00011 2.20872 R16 2.04189 0.00059 0.00057 0.00024 0.00081 2.04270 R17 2.03981 0.00061 0.00057 0.00037 0.00094 2.04075 R18 2.92934 0.00011 -0.00050 0.00099 0.00049 2.92983 R19 2.05524 0.00082 0.00075 0.00039 0.00113 2.05638 R20 2.06406 0.00050 0.00057 0.00028 0.00085 2.06492 R21 2.95671 -0.00164 -0.00060 -0.00263 -0.00323 2.95347 R22 2.78823 0.00044 -0.00011 0.00092 0.00082 2.78904 R23 2.63763 0.00028 -0.00029 0.00092 0.00064 2.63827 R24 2.63775 -0.00199 -0.00004 -0.00250 -0.00254 2.63521 R25 2.62344 0.00014 0.00027 -0.00018 0.00009 2.62352 R26 2.04569 0.00038 0.00045 0.00013 0.00058 2.04627 R27 2.64033 -0.00019 0.00116 -0.00216 -0.00100 2.63933 R28 2.60249 0.00001 -0.00237 0.00349 0.00111 2.60360 R29 2.05613 0.00040 0.00018 0.00058 0.00076 2.05689 R30 2.58549 0.00004 -0.00129 0.00195 0.00066 2.58615 R31 2.61007 0.00025 0.00049 -0.00037 0.00012 2.61019 R32 2.04879 0.00071 0.00044 0.00061 0.00106 2.04985 R33 2.64714 -0.00006 -0.00149 0.00211 0.00062 2.64776 R34 2.04253 0.00049 0.00038 0.00046 0.00084 2.04337 R35 2.76961 -0.00008 0.00007 -0.00025 -0.00018 2.76943 R36 2.65129 -0.00017 -0.00011 -0.00010 -0.00021 2.65108 R37 2.65206 -0.00020 0.00021 -0.00070 -0.00049 2.65157 R38 2.61640 0.00012 -0.00030 0.00070 0.00040 2.61680 R39 2.04908 0.00060 0.00064 0.00030 0.00093 2.05002 R40 2.65228 -0.00016 0.00016 -0.00053 -0.00037 2.65191 R41 2.04785 0.00052 0.00052 0.00030 0.00083 2.04867 R42 2.65320 -0.00013 -0.00007 -0.00010 -0.00017 2.65303 R43 2.69194 0.00028 -0.00004 0.00057 0.00053 2.69247 R44 2.61519 0.00019 -0.00020 0.00066 0.00046 2.61566 R45 2.04830 0.00049 0.00055 0.00019 0.00075 2.04904 R46 2.04801 0.00048 0.00037 0.00049 0.00086 2.04887 A1 1.54880 -0.00000 -0.00078 0.00133 0.00054 1.54934 A2 1.89546 -0.00040 -0.00175 0.00066 -0.00109 1.89437 A3 1.78075 0.00062 0.00166 -0.00168 -0.00002 1.78073 A4 1.77256 0.00076 0.00195 -0.00178 0.00016 1.77272 A5 1.91708 -0.00056 -0.00150 0.00133 -0.00016 1.91692 A6 2.10381 0.00038 -0.00023 0.00071 0.00049 2.10429 A7 2.25407 0.00018 0.00135 -0.00161 -0.00026 2.25382 A8 1.95321 0.00036 0.00016 0.00068 0.00083 1.95404 A9 2.02436 -0.00078 -0.00204 0.00197 -0.00007 2.02429 A10 2.14571 0.00034 0.00085 -0.00088 -0.00002 2.14568 A11 2.11305 0.00043 0.00119 -0.00107 0.00012 2.11318 A12 1.92984 -0.00004 -0.00006 0.00020 0.00014 1.92998 A13 2.21873 -0.00003 0.00003 -0.00049 -0.00046 2.21827 A14 2.13459 0.00007 0.00004 0.00031 0.00035 2.13493 A15 1.94492 0.00047 0.00108 -0.00044 0.00063 1.94556 A16 1.88206 -0.00014 0.00015 -0.00084 -0.00069 1.88137 A17 1.91197 -0.00014 0.00006 -0.00041 -0.00035 1.91162 A18 1.92854 -0.00017 -0.00018 -0.00038 -0.00056 1.92798 A19 1.88553 -0.00021 -0.00108 0.00103 -0.00005 1.88548 A20 1.91078 0.00018 -0.00002 0.00106 0.00104 1.91181 A21 1.81695 0.00009 -0.00003 0.00246 0.00244 1.81939 A22 1.93888 0.00033 0.00024 0.00163 0.00188 1.94076 A23 1.95602 0.00047 0.00048 0.00292 0.00341 1.95943 A24 1.90078 -0.00032 -0.00084 -0.00192 -0.00278 1.89800 A25 1.93541 0.00006 0.00188 -0.00364 -0.00177 1.93364 A26 1.91352 -0.00061 -0.00165 -0.00146 -0.00312 1.91040 A27 2.08490 0.00211 0.00147 0.00241 0.00388 2.08878 A28 2.12450 -0.00271 -0.00333 -0.00106 -0.00439 2.12011 A29 2.06759 0.00059 0.00171 -0.00144 0.00026 2.06785 A30 2.08163 -0.00053 0.00061 -0.00200 -0.00139 2.08024 A31 2.12226 0.00042 -0.00038 0.00174 0.00137 2.12363 A32 2.07808 0.00010 -0.00043 0.00034 -0.00009 2.07799 A33 2.06768 0.00015 0.00065 -0.00062 0.00003 2.06770 A34 2.08821 -0.00015 0.00033 -0.00106 -0.00074 2.08748 A35 2.12651 0.00001 -0.00095 0.00164 0.00070 2.12721 A36 2.05491 -0.00006 -0.00260 0.00381 0.00121 2.05611 A37 2.07452 0.00006 0.00154 -0.00216 -0.00062 2.07391 A38 2.15294 -0.00000 0.00102 -0.00161 -0.00058 2.15236 A39 2.11754 -0.00012 0.00610 -0.00914 -0.00305 2.11449 A40 2.06495 -0.00172 0.00092 -0.00505 -0.00413 2.06082 A41 2.10051 0.00161 0.00388 -0.00214 0.00174 2.10226 A42 2.11603 0.00011 -0.00490 0.00722 0.00231 2.11834 A43 2.23248 0.00098 0.00079 0.00120 0.00199 2.23447 A44 2.04502 -0.00073 0.00018 -0.00231 -0.00213 2.04288 A45 2.00540 -0.00025 -0.00094 0.00112 0.00018 2.00558 A46 1.96703 -0.00031 0.00008 -0.00097 -0.00090 1.96613 A47 2.18428 0.00069 -0.00005 0.00177 0.00172 2.18600 A48 2.13023 -0.00037 0.00002 -0.00053 -0.00051 2.12972 A49 1.95179 -0.00006 -0.00005 -0.00012 -0.00019 1.95160 A50 2.09728 0.00017 0.00025 0.00030 0.00055 2.09783 A51 2.23411 -0.00011 -0.00023 -0.00017 -0.00040 2.23371 A52 2.00380 0.00001 0.00055 -0.00088 -0.00035 2.00346 A53 2.09727 -0.00020 -0.00105 0.00108 0.00003 2.09731 A54 2.18207 0.00019 0.00051 -0.00018 0.00033 2.18241 A55 2.11966 0.00029 0.00033 0.00042 0.00076 2.12042 A56 2.08640 -0.00016 0.00008 -0.00060 -0.00052 2.08588 A57 2.07712 -0.00013 -0.00041 0.00018 -0.00023 2.07689 A58 2.10750 0.00009 0.00026 -0.00010 0.00015 2.10765 A59 2.10343 -0.00011 -0.00042 0.00017 -0.00025 2.10318 A60 2.07226 0.00002 0.00016 -0.00007 0.00010 2.07235 A61 2.09029 0.00014 0.00032 -0.00005 0.00027 2.09056 A62 2.10100 0.00005 0.00012 0.00019 0.00031 2.10131 A63 2.09190 -0.00019 -0.00044 -0.00014 -0.00058 2.09132 A64 2.09353 -0.00030 -0.00067 0.00006 -0.00061 2.09292 A65 2.09378 0.00004 0.00019 -0.00009 0.00010 2.09388 A66 2.09588 0.00026 0.00048 0.00003 0.00051 2.09638 A67 2.09028 0.00021 0.00048 -0.00001 0.00047 2.09076 A68 2.09122 -0.00021 -0.00049 -0.00009 -0.00059 2.09063 A69 2.10169 -0.00001 0.00001 0.00010 0.00011 2.10180 A70 2.10765 -0.00001 0.00003 -0.00009 -0.00006 2.10760 A71 2.07615 -0.00015 -0.00066 0.00030 -0.00036 2.07578 A72 2.09938 0.00016 0.00064 -0.00022 0.00042 2.09980 A73 3.13599 0.00045 0.00233 0.01091 0.01325 3.14924 A74 3.14116 0.00004 0.00029 0.00072 0.00101 3.14217 D1 -0.00274 -0.00050 -0.00630 -0.00767 -0.01397 -0.01672 D2 3.07802 -0.00027 -0.00533 -0.00273 -0.00806 3.06995 D3 -0.00704 0.00053 0.00667 0.00798 0.01465 0.00761 D4 3.13593 0.00013 0.00190 0.00176 0.00367 3.13961 D5 -2.99371 0.00028 0.00102 0.00403 0.00506 -2.98866 D6 -0.95057 0.00012 0.00014 0.00394 0.00407 -0.94649 D7 1.19666 -0.00010 -0.00147 0.00536 0.00388 1.20055 D8 0.00673 -0.00021 -0.00160 -0.00208 -0.00369 0.00305 D9 3.13619 -0.00005 -0.00087 0.00033 -0.00054 3.13564 D10 -0.01544 0.00020 0.00130 0.00239 0.00369 -0.01176 D11 3.13514 -0.00002 0.00001 -0.00105 -0.00104 3.13410 D12 -0.01397 0.00002 -0.00027 0.00068 0.00040 -0.01357 D13 -3.03022 0.00002 0.00239 -0.00249 -0.00009 -3.03031 D14 0.00444 0.00012 0.00119 0.00089 0.00209 0.00652 D15 -3.12526 -0.00003 0.00048 -0.00147 -0.00099 -3.12625 D16 0.01963 -0.00016 -0.00072 -0.00203 -0.00275 0.01687 D17 -3.13045 0.00005 0.00050 0.00120 0.00170 -3.12874 D18 3.02193 -0.00015 -0.00387 0.00173 -0.00214 3.01979 D19 -0.12814 0.00007 -0.00265 0.00497 0.00232 -0.12582 D20 1.72386 -0.00002 -0.00269 0.00242 -0.00026 1.72360 D21 -0.39553 -0.00001 -0.00323 0.00371 0.00049 -0.39504 D22 -2.47378 -0.00007 -0.00332 0.00316 -0.00016 -2.47394 D23 -1.26551 0.00003 0.00083 -0.00171 -0.00089 -1.26640 D24 2.89828 0.00004 0.00029 -0.00042 -0.00013 2.89815 D25 0.82003 -0.00002 0.00020 -0.00097 -0.00078 0.81925 D26 0.01214 0.00032 0.00407 0.00514 0.00920 0.02134 D27 -3.07077 0.00006 0.00314 0.00028 0.00342 -3.06735 D28 -0.01800 0.00009 0.00112 0.00107 0.00219 -0.01582 D29 3.13195 -0.00003 -0.00060 -0.00103 -0.00163 3.13033 D30 1.21019 -0.00029 -0.01065 -0.02608 -0.03673 1.17345 D31 -0.85924 -0.00057 -0.01052 -0.02836 -0.03888 -0.89812 D32 -2.96631 0.00036 -0.00911 -0.02303 -0.03215 -2.99846 D33 -2.98087 -0.00027 -0.00988 -0.02768 -0.03756 -3.01843 D34 1.23289 -0.00055 -0.00975 -0.02996 -0.03971 1.19318 D35 -0.87419 0.00037 -0.00834 -0.02463 -0.03297 -0.90716 D36 -0.89097 -0.00027 -0.01068 -0.02597 -0.03666 -0.92763 D37 -2.96039 -0.00056 -0.01055 -0.02825 -0.03880 -2.99920 D38 1.21571 0.00037 -0.00914 -0.02293 -0.03207 1.18364 D39 -0.09071 0.00008 0.01286 -0.00467 0.00818 -0.08253 D40 -3.11102 0.00011 0.01423 -0.00370 0.01053 -3.10048 D41 1.90051 0.00019 0.01247 -0.00192 0.01055 1.91106 D42 -1.11979 0.00022 0.01384 -0.00094 0.01290 -1.10689 D43 -2.26220 -0.00031 0.01324 -0.00850 0.00473 -2.25747 D44 1.00068 -0.00028 0.01461 -0.00753 0.00708 1.00776 D45 0.21194 0.00002 0.00186 -0.00239 -0.00052 0.21142 D46 -2.95670 0.00008 0.00333 -0.00225 0.00108 -2.95562 D47 -1.81025 -0.00042 0.00039 -0.00495 -0.00456 -1.81480 D48 1.30430 -0.00036 0.00186 -0.00482 -0.00295 1.30134 D49 2.37342 0.00033 0.00132 0.00071 0.00202 2.37544 D50 -0.79522 0.00039 0.00279 0.00084 0.00362 -0.79160 D51 -3.04300 0.00026 0.00169 0.00126 0.00296 -3.04004 D52 0.04503 0.00009 -0.00232 0.00298 0.00066 0.04570 D53 -0.01874 0.00000 0.00000 0.00034 0.00034 -0.01840 D54 3.06929 -0.00017 -0.00401 0.00205 -0.00195 3.06734 D55 -0.00750 0.00006 0.00074 -0.00194 -0.00119 -0.00870 D56 3.07180 0.00005 -0.00090 -0.00156 -0.00246 3.06934 D57 -3.02897 -0.00002 0.00211 -0.00123 0.00088 -3.02809 D58 0.05034 -0.00003 0.00047 -0.00086 -0.00039 0.04995 D59 -3.13727 -0.00003 -0.00140 0.00200 0.00060 -3.13667 D60 -0.03854 0.00002 -0.00059 0.00083 0.00023 -0.03830 D61 0.05651 0.00013 0.00251 0.00028 0.00279 0.05930 D62 -3.12794 0.00018 0.00331 -0.00089 0.00242 -3.12552 D63 -3.12110 0.00002 0.00123 -0.00224 -0.00101 -3.12212 D64 0.06229 0.00002 0.00225 -0.00340 -0.00115 0.06114 D65 0.06384 -0.00004 0.00041 -0.00107 -0.00066 0.06318 D66 -3.03595 -0.00005 0.00143 -0.00222 -0.00079 -3.03675 D67 -0.03194 0.00001 0.00012 0.00047 0.00059 -0.03135 D68 3.06582 0.00001 -0.00094 0.00167 0.00074 3.06656 D69 3.05334 -0.00010 -0.00235 0.00076 -0.00158 3.05176 D70 -0.02471 0.00003 -0.00055 0.00048 -0.00008 -0.02478 D71 0.03742 -0.00014 -0.00046 -0.00214 -0.00260 0.03482 D72 3.11279 0.00012 0.00059 0.00323 0.00383 3.11662 D73 -3.07764 -0.00019 -0.00191 -0.00223 -0.00414 -3.08179 D74 -0.00227 0.00007 -0.00086 0.00314 0.00229 0.00002 D75 0.01593 -0.00048 -0.00606 -0.00709 -0.01315 0.00278 D76 -3.13450 -0.00036 -0.00426 -0.00487 -0.00913 3.13956 D77 -3.12718 -0.00004 -0.00084 -0.00028 -0.00111 -3.12829 D78 0.00558 0.00009 0.00097 0.00195 0.00292 0.00850 D79 -3.11275 0.00010 -0.00029 0.00441 0.00412 -3.10863 D80 0.02652 0.00009 -0.00029 0.00429 0.00401 0.03053 D81 0.03811 -0.00004 -0.00219 0.00208 -0.00010 0.03801 D82 -3.10580 -0.00004 -0.00219 0.00196 -0.00022 -3.10602 D83 3.14009 0.00001 0.00016 0.00010 0.00026 3.14035 D84 0.00210 0.00001 0.00009 0.00022 0.00030 0.00240 D85 0.00081 0.00002 0.00015 0.00022 0.00038 0.00118 D86 -3.13719 0.00002 0.00009 0.00034 0.00042 -3.13677 D87 -3.14025 -0.00000 -0.00003 -0.00009 -0.00012 -3.14038 D88 0.00137 0.00000 -0.00017 0.00023 0.00006 0.00142 D89 -0.00092 -0.00001 -0.00003 -0.00021 -0.00024 -0.00115 D90 3.14070 -0.00001 -0.00017 0.00011 -0.00006 3.14064 D91 -0.00033 -0.00001 -0.00014 -0.00002 -0.00016 -0.00048 D92 -3.14059 -0.00001 -0.00006 -0.00005 -0.00012 -3.14071 D93 3.13773 -0.00001 -0.00007 -0.00013 -0.00020 3.13753 D94 -0.00253 -0.00001 0.00000 -0.00016 -0.00016 -0.00270 D95 -0.00005 -0.00001 -0.00001 -0.00020 -0.00021 -0.00026 D96 -3.14056 -0.00000 -0.00001 -0.00016 -0.00017 -3.14073 D97 3.14022 -0.00001 -0.00008 -0.00017 -0.00025 3.13998 D98 -0.00029 -0.00001 -0.00008 -0.00012 -0.00021 -0.00049 D99 -0.00006 0.00001 0.00013 0.00022 0.00035 0.00028 D100 -3.14121 0.00000 0.00010 -0.00010 0.00001 -3.14120 D101 3.14044 0.00001 0.00013 0.00017 0.00031 3.14075 D102 -0.00070 0.00000 0.00011 -0.00014 -0.00003 -0.00073 D103 0.00055 -0.00001 -0.00011 -0.00001 -0.00012 0.00043 D104 -3.14107 -0.00001 0.00003 -0.00034 -0.00030 -3.14137 D105 -3.14149 0.00001 -0.00009 0.00031 0.00022 -3.14127 D106 0.00007 0.00000 0.00006 -0.00002 0.00004 0.00011 Item Value Threshold Converged? Maximum Force 0.002712 0.000002 NO RMS Force 0.000438 0.000001 NO Maximum Displacement 0.165496 0.000006 NO RMS Displacement 0.028680 0.000004 NO Predicted change in Energy=-8.837974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191813 5.358574 7.775104 2 9 0 0.031840 7.363948 1.075733 3 9 0 2.824569 10.180676 4.817491 4 8 0 2.575921 5.943581 5.047293 5 1 0 1.627409 5.759454 5.051430 6 7 0 4.951583 6.151679 1.660830 7 7 0 4.793691 8.208905 2.625515 8 7 0 4.645160 7.224125 3.553632 9 7 0 1.774376 7.735774 8.786861 10 7 0 0.072229 9.102232 16.074702 11 6 0 4.977953 7.504958 1.518326 12 6 0 4.730133 6.015431 2.956853 13 6 0 4.281260 7.545274 4.912417 14 6 0 2.763489 7.343625 5.156238 15 6 0 1.970664 8.107996 4.047251 16 6 0 1.289776 7.388177 3.063698 17 6 0 0.691147 8.073712 2.015324 18 6 0 0.711322 9.468143 1.938807 19 6 0 1.414990 10.154678 2.904082 20 6 0 2.042592 9.495344 3.925982 21 6 0 2.373117 7.858596 6.483147 22 6 0 2.093235 7.137082 7.627238 23 6 0 1.821273 5.511149 9.418595 24 6 0 1.631917 6.849472 9.787666 25 6 0 1.297645 7.310791 11.137921 26 6 0 1.180849 6.414311 12.210671 27 6 0 0.865715 6.866997 13.480828 28 6 0 0.660704 8.237646 13.701339 29 6 0 0.776057 9.143346 12.634847 30 6 0 1.091479 8.679251 11.369548 31 6 0 0.337318 8.707978 15.006809 32 1 0 5.146305 7.992777 0.568515 33 1 0 4.628328 5.091559 3.506687 34 1 0 1.259683 6.305772 3.069598 35 1 0 0.143395 9.958746 1.150448 36 1 0 2.314986 8.935807 6.596645 37 1 0 1.747496 4.631724 10.043403 38 1 0 1.339537 5.351773 12.060106 39 1 0 0.777744 6.169103 14.305754 40 1 0 0.617568 10.201987 12.807706 41 1 0 1.182878 9.371281 10.539931 42 1 0 4.561871 8.580501 5.096026 43 1 0 4.823982 6.892063 5.600004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319056 0.000000 3 F 5.692146 5.452893 0.000000 4 O 2.816154 4.925756 4.250601 0.000000 5 H 2.810277 4.574539 4.586406 0.966227 0.000000 6 N 6.754976 5.100569 5.542699 4.141884 4.764467 7 N 6.435248 5.078485 3.545431 3.989386 4.680835 8 N 5.226856 5.238536 3.695008 2.855270 3.673620 9 N 2.617057 7.914302 4.778739 4.223600 4.228579 10 N 9.348312 15.099415 11.638867 11.740924 11.623479 11 C 7.177521 4.967877 4.762459 4.545466 5.172596 12 C 5.485442 5.237467 4.943927 3.002621 3.752289 13 C 4.164423 5.728053 3.012690 2.343457 3.201781 14 C 3.335521 4.910482 2.857855 1.416748 1.952245 15 C 4.637361 3.625267 2.370321 2.459901 2.577179 16 C 5.208676 2.352657 3.637228 2.770501 2.591875 17 C 6.542097 1.349549 4.104013 4.157243 3.930689 18 C 7.289909 2.373653 3.641475 5.055883 4.927678 19 C 6.879892 3.611667 2.376704 4.865639 4.896347 20 C 5.652510 4.087774 1.369655 3.762552 3.923759 21 C 2.819953 5.913238 2.893143 2.402101 2.648073 22 C 1.787365 6.871902 4.206304 2.883323 2.957979 23 C 1.691639 8.731453 6.631835 4.456991 4.378512 24 C 2.566451 8.872582 6.100982 4.917613 4.860050 25 C 3.989891 10.141633 7.107431 6.371735 6.289735 26 C 4.670213 11.234272 8.458512 7.313125 7.202984 27 C 6.048897 12.443017 9.480031 8.654595 8.535899 28 C 6.764142 12.671414 9.347750 9.155507 9.049689 29 C 6.320283 11.718926 8.147608 8.429056 8.347679 30 C 5.015741 10.431466 6.941709 7.046869 6.980763 31 C 8.182617 13.999093 10.591386 10.575689 10.462681 32 H 8.222103 5.177881 5.313300 5.555676 6.121021 33 H 4.922122 5.674592 5.556155 2.704031 3.440615 34 H 4.889564 2.569597 4.529777 2.403111 2.088384 35 H 8.321279 2.598270 4.548093 6.101159 5.920644 36 H 3.768360 6.177699 2.230418 3.379645 3.598565 37 H 2.422996 9.530353 7.698124 5.231479 5.119178 38 H 4.368943 11.243459 8.830577 7.145518 7.026422 39 H 6.730969 13.304792 10.502826 9.434162 9.302272 40 H 7.159887 12.084565 8.289442 9.066045 8.995315 41 H 4.976348 9.742963 6.008044 6.622596 6.585328 42 H 4.814089 6.177697 2.378310 3.301473 4.070794 43 H 3.743122 6.607293 3.927461 2.501776 3.435377 6 7 8 9 10 6 N 0.000000 7 N 2.277658 0.000000 8 N 2.196983 1.361342 0.000000 9 N 7.961427 6.877667 5.990816 0.000000 10 N 15.500760 14.281837 13.461656 7.607702 0.000000 11 C 1.361017 1.324900 2.081366 7.946558 15.443623 12 C 1.321847 2.219268 1.350669 6.759073 14.258414 13 C 3.600592 2.435757 1.442864 4.618666 12.030655 14 C 4.292594 3.357824 2.474533 3.783326 11.381935 15 C 4.290461 3.162435 2.859688 4.758255 12.216880 16 C 4.111666 3.625331 3.394930 5.754151 13.179781 17 C 4.687344 4.149877 4.326940 6.865952 14.110529 18 C 5.390363 4.327007 4.808155 7.143321 14.155065 19 C 5.484265 3.908869 4.409541 6.370819 13.280658 20 C 4.977273 3.303738 3.474254 5.176502 12.313743 21 C 5.728595 4.567627 3.761222 2.383416 9.941762 22 C 6.688737 5.784332 4.807720 1.343439 8.905387 23 C 8.389996 7.890443 6.731004 2.313059 7.762654 24 C 8.806394 7.946149 6.934204 1.344409 6.858161 25 C 10.223017 9.246080 8.290646 2.436261 5.392838 26 C 11.206541 10.399443 9.359572 3.717662 4.835772 27 C 12.526706 11.621855 10.628310 4.859399 3.514837 28 C 12.951323 11.821856 10.948931 5.064014 2.593581 29 C 12.116689 10.825955 10.055936 4.217215 3.511362 30 C 10.749336 9.507140 8.708306 2.833155 4.832831 31 C 14.350654 13.168324 12.326175 6.457404 1.168804 32 H 2.149584 2.098166 3.122962 8.886910 16.352950 33 H 2.153030 3.243710 2.133149 6.558746 13.957025 34 H 3.954553 4.038358 3.541061 5.915819 13.355260 35 H 6.154098 5.182956 5.789589 8.118899 14.948982 36 H 6.250223 4.737324 4.197559 2.555266 9.741212 37 H 9.101866 8.780694 7.565324 3.348842 7.692108 38 H 11.037739 10.445376 9.316274 4.072674 5.638172 39 H 13.315982 12.518651 11.475109 5.822879 3.497166 40 H 12.627016 11.184337 10.522692 4.856707 3.490003 41 H 10.168944 8.776507 8.087401 2.469415 5.651514 42 H 4.225119 2.509034 2.055645 4.701697 11.872675 43 H 4.010180 3.253086 2.080837 4.490880 11.712528 11 12 13 14 15 11 C 0.000000 12 C 2.085537 0.000000 13 C 3.465091 2.523121 0.000000 14 C 4.261957 3.235596 1.550399 0.000000 15 C 3.975286 3.630766 2.530616 1.562910 0.000000 16 C 4.000557 3.705658 3.520144 2.559792 1.396111 17 C 4.352837 4.629946 4.643415 3.833141 2.401472 18 C 4.715404 5.395227 5.028343 4.367703 2.807397 19 C 4.651455 5.303425 4.365535 3.846124 2.409256 20 C 4.286582 4.502431 3.128492 2.581301 1.394494 21 C 5.617800 4.624666 2.491259 1.475898 2.481484 22 C 6.765777 5.479401 3.510602 2.568608 3.711335 23 C 8.738086 7.104215 5.522213 4.734282 5.968021 24 C 8.944696 7.546826 5.592067 4.793201 5.886510 25 C 10.301406 8.966037 6.907521 6.158759 7.167015 26 C 11.398848 9.919157 8.009753 7.289267 8.374593 27 C 12.665660 11.243351 9.248982 8.551463 9.578798 28 C 12.946091 11.702242 9.530633 8.845323 9.743420 29 C 11.996553 10.912477 8.629960 7.944714 8.731887 30 C 10.655055 9.545113 7.290758 6.571510 7.396982 31 C 14.315094 13.105269 10.899693 10.236284 11.096833 32 H 1.080949 3.128459 4.451747 5.210222 4.711642 33 H 3.146476 1.079917 2.849079 3.357148 4.056388 34 H 4.203572 3.484398 3.749970 2.773560 2.170095 35 H 5.434092 6.312765 6.090910 5.454366 3.893027 36 H 5.909995 5.254486 2.938782 2.193393 2.702451 37 H 9.558674 7.812167 6.421507 5.680760 6.934560 38 H 11.357966 9.736827 8.034590 7.325197 8.497114 39 H 13.525701 12.018426 10.119450 9.435907 10.508057 40 H 12.399073 11.466462 9.100349 8.445127 9.108306 41 H 9.963689 9.019303 6.678562 5.966060 6.661186 42 H 3.758970 3.344243 1.088187 2.183499 2.835056 43 H 4.130307 2.786313 1.092707 2.155566 3.468567 16 17 18 19 20 16 C 0.000000 17 C 1.388309 0.000000 18 C 2.434389 1.396674 0.000000 19 C 2.773929 2.375765 1.377765 0.000000 20 C 2.398004 2.738258 2.392047 1.368534 0.000000 21 C 3.617673 4.778781 5.099337 4.358865 3.054061 22 C 4.640527 5.859753 6.300935 5.645715 4.388993 23 C 6.647589 7.915323 8.534461 8.010387 6.789078 24 C 6.754185 7.924211 8.325234 7.639055 6.444271 25 C 8.074598 9.174512 9.466871 8.711921 7.572271 26 C 9.199315 10.341108 10.726488 10.032834 8.880959 27 C 10.438776 11.530152 11.832500 11.089549 9.979395 28 C 10.690030 11.687204 11.826827 10.992029 9.952337 29 C 9.744302 10.673594 10.701166 9.804020 8.807516 30 C 8.407933 9.382348 9.471312 8.599166 7.548330 31 C 12.053504 13.011770 13.095434 12.236433 11.238889 32 H 4.632958 4.684895 4.870676 4.904223 4.812830 33 H 4.076349 5.159341 6.079118 6.026927 5.123979 34 H 1.082839 2.135495 3.402937 3.855593 3.394071 35 H 3.403314 2.145087 1.088459 2.174989 3.394891 36 H 3.990981 4.936453 4.954854 3.991323 2.742211 37 H 7.518233 8.798478 9.494687 9.032357 7.820788 38 H 9.224141 10.427224 10.944398 10.339553 9.155732 39 H 11.319547 12.437432 12.799589 12.095000 10.972848 40 H 10.164402 11.000476 10.894048 9.935788 9.023029 41 H 7.735515 8.636806 8.614586 7.679439 6.670744 42 H 4.032196 4.972934 5.057932 4.145541 2.924501 43 H 4.378309 5.597012 6.079023 5.434507 4.161196 21 22 23 24 25 21 C 0.000000 22 C 1.381253 0.000000 23 C 3.798933 2.434457 0.000000 24 C 3.533773 2.227775 1.401135 0.000000 25 C 4.808706 3.603891 2.543420 1.465518 0.000000 26 C 6.025943 4.728922 3.003587 2.502755 1.402893 27 C 7.226552 5.987008 4.387841 3.771845 2.423371 28 C 7.428212 6.337041 5.207937 4.264636 2.799261 29 C 6.484180 5.553035 4.962823 3.755103 2.423035 30 C 5.117908 4.169734 3.791528 2.478409 1.403152 31 C 8.804472 7.746549 6.606813 5.689418 4.224056 32 H 6.533870 7.738154 9.774366 9.932312 11.268968 33 H 4.647772 5.252600 6.557917 7.177704 8.617087 34 H 3.911946 4.707226 6.423128 6.750305 8.130766 35 H 6.149795 7.328880 9.537225 9.299722 10.396807 36 H 1.084733 2.084876 4.464912 3.873240 4.929386 37 H 4.845567 3.497743 1.081303 2.235434 2.928778 38 H 6.201203 4.837944 2.689805 2.737256 2.165625 39 H 8.160440 6.875324 5.040455 4.648186 3.407186 40 H 6.969467 6.197457 5.910917 4.624813 3.407300 41 H 4.490254 3.782086 4.070081 2.669655 2.148576 42 H 2.689962 3.818987 5.967948 5.795910 6.983683 43 H 2.778644 3.409794 5.050230 5.265701 6.578671 26 27 28 29 30 26 C 0.000000 27 C 1.384750 0.000000 28 C 2.411886 1.403330 0.000000 29 C 2.791310 2.430121 1.403924 0.000000 30 C 2.417732 2.791547 2.412018 1.384145 0.000000 31 C 3.713602 2.448884 1.424795 2.451171 3.714734 32 H 12.399847 13.649859 13.879901 12.884846 11.557473 33 H 9.454847 10.807077 11.382919 10.704218 9.338384 34 H 9.142058 10.433786 10.822423 9.988980 8.634285 35 H 11.660526 12.732594 12.678906 11.530680 10.342436 36 H 6.257915 7.332962 7.328080 6.234682 4.933902 37 H 2.862823 4.194028 5.250170 5.292826 4.309465 38 H 1.084822 2.130460 3.388617 3.876063 3.407420 39 H 2.147556 1.084112 2.158214 3.411459 3.875639 40 H 3.875593 3.411279 2.158489 1.084306 2.147467 41 H 3.396328 3.875681 3.398866 2.146190 1.084215 42 H 8.169569 9.322155 9.454526 8.454762 7.170108 43 H 7.563173 8.819064 9.207340 8.422767 7.100229 31 32 33 34 35 31 C 0.000000 32 H 15.234901 0.000000 33 H 12.796252 4.161516 0.000000 34 H 12.211403 4.920085 3.607371 0.000000 35 H 13.914049 5.406736 7.025383 4.274747 0.000000 36 H 8.642565 6.726368 5.447719 4.524469 5.951746 37 H 6.575701 10.612355 7.158163 7.188488 10.489755 38 H 4.577293 12.390442 9.167597 9.041335 11.902756 39 H 2.670457 14.530033 11.515553 11.247318 13.704959 40 H 2.673323 13.235855 11.345114 10.508261 11.669433 41 H 4.594337 10.818418 8.924891 8.075217 9.465096 42 H 10.774354 4.602754 3.834467 4.492800 6.081948 43 H 10.579021 5.160557 2.768044 4.410319 7.149195 36 37 38 39 40 36 H 0.000000 37 H 5.543223 0.000000 38 H 6.606528 2.179907 0.000000 39 H 8.333555 4.633745 2.454909 0.000000 40 H 6.562142 6.320279 4.960314 4.305108 0.000000 41 H 4.125629 4.798826 4.300223 4.959788 2.480413 42 H 2.725178 6.927488 8.325055 10.244684 8.812306 43 H 3.386037 5.858130 7.499785 9.627295 8.977777 41 42 43 41 H 0.000000 42 H 6.455930 0.000000 43 H 6.618689 1.781438 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): 0.3438122 0.0570368 0.0542745 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 2808.7318315686 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= -0.042483 0.021646 -0.011896 Rot= 0.999999 -0.000398 0.000067 0.001521 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= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3164 476. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2353 1522. Error on total polarization charges = 0.00827 SCF Done: E(RM06L) = -1754.61232251 A.U. after 20 cycles NFock= 20 Conv=0.64D-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 0.000323498 -0.000235982 -0.000505237 2 9 0.000225101 0.000276681 0.000262124 3 9 0.000105969 -0.000065642 0.000378515 4 8 0.000549178 -0.000166461 0.000367032 5 1 -0.000604335 -0.000010560 -0.000005855 6 7 0.000018563 0.000586380 0.000488572 7 7 -0.000004539 -0.000566997 -0.000347074 8 7 -0.000332814 -0.000038842 0.001090470 9 7 0.000101482 -0.000050972 0.000212268 10 7 0.000032188 -0.000362549 -0.000044154 11 6 0.000050654 0.000286226 -0.000814495 12 6 0.000067008 -0.000043508 -0.000205792 13 6 0.000052492 -0.000270225 -0.000336804 14 6 0.000172605 0.000511384 -0.000476565 15 6 0.000095092 -0.000308780 0.000023205 16 6 -0.000155793 0.000164590 0.000217873 17 6 -0.000206076 -0.000284059 -0.000143153 18 6 0.000211544 0.000308362 0.000146092 19 6 -0.000131248 -0.000752994 -0.000059670 20 6 -0.000046388 0.000278429 -0.000272114 21 6 -0.000163842 -0.000024779 0.000208703 22 6 -0.000260646 0.000230627 -0.000062739 23 6 -0.000276377 0.000267474 0.000230079 24 6 0.000172522 -0.000029368 -0.000290999 25 6 0.000030269 -0.000179715 -0.000026702 26 6 -0.000073262 0.000373879 0.000152624 27 6 0.000080886 0.000120038 -0.000522070 28 6 -0.000030416 -0.000254491 0.000261423 29 6 0.000058670 -0.000393506 -0.000128586 30 6 -0.000099626 0.000085015 0.000283588 31 6 -0.000054668 0.000753861 -0.000026209 32 1 0.000076363 0.000113980 -0.000257231 33 1 -0.000066969 -0.000187533 0.000107074 34 1 0.000098622 -0.000209174 -0.000145129 35 1 -0.000049294 0.000097411 -0.000100146 36 1 -0.000041375 0.000227704 -0.000034150 37 1 -0.000041911 -0.000108328 0.000156279 38 1 0.000061181 -0.000260279 -0.000079225 39 1 -0.000026103 -0.000114215 0.000186794 40 1 -0.000043829 0.000223024 0.000079937 41 1 0.000039269 0.000051866 -0.000170068 42 1 -0.000051727 0.000170757 0.000064724 43 1 0.000138083 -0.000208729 0.000136792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090470 RMS 0.000271651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768378 RMS 0.000185706 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= -7.18D-05 DEPred=-8.84D-05 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 3.5853D-01 3.5334D-01 Trust test= 8.12D-01 RLast= 1.18D-01 DXMaxT set to 3.53D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00324 0.00960 0.01089 0.01164 0.01206 Eigenvalues --- 0.01380 0.01455 0.01554 0.01572 0.01673 Eigenvalues --- 0.01753 0.01800 0.01828 0.01869 0.02006 Eigenvalues --- 0.02044 0.02050 0.02122 0.02127 0.02134 Eigenvalues --- 0.02159 0.02172 0.02172 0.02180 0.02197 Eigenvalues --- 0.02209 0.02212 0.02222 0.02253 0.02272 Eigenvalues --- 0.02319 0.02325 0.02441 0.02447 0.02487 Eigenvalues --- 0.02564 0.03517 0.04393 0.05492 0.06433 Eigenvalues --- 0.07099 0.07569 0.09316 0.12570 0.13310 Eigenvalues --- 0.15985 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16120 Eigenvalues --- 0.16385 0.17223 0.19071 0.22003 0.22131 Eigenvalues --- 0.22551 0.22977 0.23481 0.23546 0.23658 Eigenvalues --- 0.23753 0.24052 0.24828 0.24893 0.24942 Eigenvalues --- 0.24983 0.24998 0.24999 0.25052 0.25607 Eigenvalues --- 0.26377 0.26586 0.27706 0.28151 0.34105 Eigenvalues --- 0.34245 0.34742 0.34821 0.34839 0.35039 Eigenvalues --- 0.35139 0.35163 0.35201 0.35302 0.35424 Eigenvalues --- 0.35590 0.35638 0.36052 0.36265 0.38000 Eigenvalues --- 0.39501 0.41212 0.41412 0.41686 0.42281 Eigenvalues --- 0.43539 0.44155 0.44728 0.45152 0.45309 Eigenvalues --- 0.45960 0.46542 0.46669 0.46724 0.48440 Eigenvalues --- 0.48880 0.49179 0.50855 0.51232 0.51699 Eigenvalues --- 0.53198 0.53553 0.53739 0.54958 0.56328 Eigenvalues --- 0.58516 0.62516 1.22448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.23708623D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57669 0.42331 Iteration 1 RMS(Cart)= 0.01701738 RMS(Int)= 0.00007776 Iteration 2 RMS(Cart)= 0.00015992 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37763 0.00016 0.00021 -0.00007 0.00015 3.37778 R2 3.19673 0.00040 0.00003 0.00051 0.00054 3.19727 R3 2.55028 -0.00044 -0.00022 -0.00000 -0.00022 2.55006 R4 2.58827 0.00027 -0.00083 0.00195 0.00112 2.58939 R5 1.82590 0.00060 -0.00049 0.00148 0.00099 1.82689 R6 2.67727 0.00015 0.00037 -0.00053 -0.00015 2.67711 R7 2.57195 -0.00016 0.00021 -0.00056 -0.00035 2.57160 R8 2.49793 0.00024 -0.00001 0.00031 0.00030 2.49823 R9 2.57256 0.00057 0.00020 0.00033 0.00053 2.57309 R10 2.50370 -0.00000 -0.00012 0.00023 0.00010 2.50380 R11 2.55240 0.00002 -0.00001 -0.00000 -0.00001 2.55238 R12 2.72662 -0.00014 -0.00002 -0.00014 -0.00016 2.72646 R13 2.53873 -0.00009 -0.00038 0.00060 0.00022 2.53895 R14 2.54056 -0.00027 0.00034 -0.00096 -0.00062 2.53995 R15 2.20872 -0.00017 0.00005 -0.00016 -0.00012 2.20860 R16 2.04270 0.00029 -0.00034 0.00106 0.00072 2.04342 R17 2.04075 0.00022 -0.00040 0.00103 0.00063 2.04138 R18 2.92983 -0.00007 -0.00021 0.00023 0.00002 2.92985 R19 2.05638 0.00016 -0.00048 0.00111 0.00063 2.05701 R20 2.06492 0.00028 -0.00036 0.00108 0.00072 2.06563 R21 2.95347 -0.00053 0.00137 -0.00345 -0.00208 2.95139 R22 2.78904 0.00005 -0.00035 0.00078 0.00044 2.78948 R23 2.63827 -0.00002 -0.00027 0.00046 0.00019 2.63845 R24 2.63521 -0.00022 0.00108 -0.00203 -0.00096 2.63425 R25 2.62352 0.00005 -0.00004 0.00014 0.00010 2.62362 R26 2.04627 0.00020 -0.00025 0.00077 0.00053 2.04680 R27 2.63933 0.00008 0.00042 -0.00068 -0.00025 2.63908 R28 2.60360 -0.00039 -0.00047 0.00045 -0.00002 2.60358 R29 2.05689 0.00014 -0.00032 0.00079 0.00047 2.05736 R30 2.58615 -0.00032 -0.00028 0.00016 -0.00012 2.58603 R31 2.61019 -0.00029 -0.00005 -0.00033 -0.00038 2.60981 R32 2.04985 0.00022 -0.00045 0.00102 0.00058 2.05042 R33 2.64776 -0.00010 -0.00026 0.00040 0.00014 2.64790 R34 2.04337 0.00018 -0.00036 0.00090 0.00054 2.04391 R35 2.76943 -0.00002 0.00008 -0.00017 -0.00009 2.76934 R36 2.65108 -0.00013 0.00009 -0.00032 -0.00023 2.65086 R37 2.65157 0.00008 0.00021 -0.00024 -0.00003 2.65154 R38 2.61680 -0.00011 -0.00017 0.00015 -0.00002 2.61678 R39 2.05002 0.00028 -0.00040 0.00112 0.00073 2.05075 R40 2.65191 0.00006 0.00016 -0.00019 -0.00003 2.65188 R41 2.04867 0.00022 -0.00035 0.00095 0.00060 2.04927 R42 2.65303 -0.00008 0.00007 -0.00023 -0.00016 2.65287 R43 2.69247 0.00007 -0.00023 0.00049 0.00026 2.69273 R44 2.61566 -0.00008 -0.00019 0.00023 0.00003 2.61569 R45 2.04904 0.00023 -0.00032 0.00092 0.00060 2.04964 R46 2.04887 0.00017 -0.00036 0.00088 0.00052 2.04939 A1 1.54934 -0.00023 -0.00023 -0.00002 -0.00024 1.54910 A2 1.89437 -0.00019 0.00046 -0.00142 -0.00096 1.89341 A3 1.78073 0.00066 0.00001 0.00162 0.00163 1.78236 A4 1.77272 0.00072 -0.00007 0.00206 0.00199 1.77472 A5 1.91692 -0.00051 0.00007 -0.00126 -0.00119 1.91573 A6 2.10429 0.00001 -0.00021 0.00039 0.00018 2.10447 A7 2.25382 0.00050 0.00011 0.00095 0.00106 2.25488 A8 1.95404 -0.00006 -0.00035 0.00034 0.00000 1.95404 A9 2.02429 -0.00077 0.00003 -0.00222 -0.00219 2.02210 A10 2.14568 0.00037 0.00001 0.00100 0.00102 2.14670 A11 2.11318 0.00040 -0.00005 0.00123 0.00118 2.11435 A12 1.92998 -0.00011 -0.00006 -0.00019 -0.00025 1.92973 A13 2.21827 0.00006 0.00019 -0.00016 0.00003 2.21830 A14 2.13493 0.00005 -0.00015 0.00036 0.00022 2.13515 A15 1.94556 -0.00007 -0.00027 0.00022 -0.00005 1.94551 A16 1.88137 -0.00003 0.00029 -0.00156 -0.00127 1.88010 A17 1.91162 0.00011 0.00015 0.00107 0.00122 1.91284 A18 1.92798 -0.00010 0.00024 -0.00171 -0.00147 1.92651 A19 1.88548 0.00007 0.00002 0.00096 0.00098 1.88646 A20 1.91181 0.00002 -0.00044 0.00106 0.00062 1.91243 A21 1.81939 0.00004 -0.00103 0.00250 0.00147 1.82086 A22 1.94076 0.00018 -0.00080 0.00175 0.00095 1.94171 A23 1.95943 -0.00015 -0.00144 0.00147 0.00002 1.95945 A24 1.89800 -0.00013 0.00118 -0.00254 -0.00136 1.89664 A25 1.93364 0.00022 0.00075 -0.00061 0.00014 1.93378 A26 1.91040 -0.00015 0.00132 -0.00246 -0.00114 1.90926 A27 2.08878 0.00048 -0.00164 0.00337 0.00173 2.09050 A28 2.12011 -0.00062 0.00186 -0.00399 -0.00213 2.11798 A29 2.06785 0.00014 -0.00011 0.00039 0.00028 2.06813 A30 2.08024 -0.00018 0.00059 -0.00135 -0.00077 2.07948 A31 2.12363 0.00016 -0.00058 0.00128 0.00070 2.12432 A32 2.07799 0.00001 0.00004 -0.00011 -0.00008 2.07791 A33 2.06770 0.00007 -0.00001 0.00010 0.00009 2.06779 A34 2.08748 -0.00008 0.00031 -0.00078 -0.00047 2.08701 A35 2.12721 0.00001 -0.00030 0.00072 0.00043 2.12763 A36 2.05611 -0.00013 -0.00051 0.00068 0.00016 2.05628 A37 2.07391 0.00010 0.00026 -0.00020 0.00006 2.07397 A38 2.15236 0.00003 0.00025 -0.00046 -0.00022 2.15214 A39 2.11449 0.00028 0.00129 -0.00196 -0.00067 2.11382 A40 2.06082 -0.00026 0.00175 -0.00340 -0.00166 2.05917 A41 2.10226 0.00039 -0.00074 0.00178 0.00104 2.10330 A42 2.11834 -0.00012 -0.00098 0.00160 0.00062 2.11896 A43 2.23447 -0.00030 -0.00084 0.00042 -0.00042 2.23405 A44 2.04288 0.00010 0.00090 -0.00110 -0.00020 2.04268 A45 2.00558 0.00020 -0.00008 0.00072 0.00065 2.00623 A46 1.96613 0.00016 0.00038 -0.00027 0.00012 1.96625 A47 2.18600 -0.00024 -0.00073 0.00065 -0.00007 2.18592 A48 2.12972 0.00007 0.00022 -0.00026 -0.00005 2.12968 A49 1.95160 -0.00001 0.00008 -0.00015 -0.00005 1.95155 A50 2.09783 0.00007 -0.00023 0.00065 0.00042 2.09826 A51 2.23371 -0.00006 0.00017 -0.00056 -0.00038 2.23333 A52 2.00346 0.00014 0.00015 0.00001 0.00017 2.00363 A53 2.09731 -0.00015 -0.00001 -0.00028 -0.00030 2.09701 A54 2.18241 0.00002 -0.00014 0.00027 0.00013 2.18254 A55 2.12042 0.00008 -0.00032 0.00071 0.00039 2.12081 A56 2.08588 -0.00002 0.00022 -0.00044 -0.00022 2.08566 A57 2.07689 -0.00005 0.00010 -0.00027 -0.00017 2.07672 A58 2.10765 0.00000 -0.00006 0.00008 0.00001 2.10767 A59 2.10318 -0.00005 0.00010 -0.00033 -0.00022 2.10296 A60 2.07235 0.00005 -0.00004 0.00025 0.00021 2.07256 A61 2.09056 0.00010 -0.00011 0.00045 0.00033 2.09089 A62 2.10131 -0.00002 -0.00013 0.00020 0.00007 2.10138 A63 2.09132 -0.00008 0.00025 -0.00065 -0.00040 2.09092 A64 2.09292 -0.00014 0.00026 -0.00074 -0.00048 2.09244 A65 2.09388 0.00022 -0.00004 0.00062 0.00058 2.09446 A66 2.09638 -0.00009 -0.00021 0.00012 -0.00010 2.09629 A67 2.09076 0.00007 -0.00020 0.00049 0.00029 2.09104 A68 2.09063 -0.00008 0.00025 -0.00066 -0.00041 2.09022 A69 2.10180 0.00001 -0.00005 0.00017 0.00012 2.10192 A70 2.10760 0.00001 0.00002 -0.00001 0.00002 2.10762 A71 2.07578 -0.00008 0.00015 -0.00053 -0.00038 2.07541 A72 2.09980 0.00007 -0.00018 0.00053 0.00036 2.10016 A73 3.14924 -0.00072 -0.00561 -0.01617 -0.02178 3.12746 A74 3.14217 -0.00003 -0.00043 -0.00026 -0.00069 3.14148 D1 -0.01672 0.00011 0.00591 -0.00574 0.00018 -0.01654 D2 3.06995 0.00005 0.00341 -0.00317 0.00025 3.07020 D3 0.00761 -0.00011 -0.00620 0.00637 0.00016 0.00777 D4 3.13961 -0.00004 -0.00156 0.00114 -0.00041 3.13919 D5 -2.98866 0.00009 -0.00214 0.00496 0.00282 -2.98584 D6 -0.94649 0.00005 -0.00172 0.00423 0.00250 -0.94399 D7 1.20055 -0.00012 -0.00164 0.00338 0.00173 1.20228 D8 0.00305 0.00004 0.00156 -0.00182 -0.00026 0.00279 D9 3.13564 -0.00002 0.00023 -0.00068 -0.00045 3.13520 D10 -0.01176 -0.00005 -0.00156 0.00153 -0.00003 -0.01179 D11 3.13410 -0.00004 0.00044 -0.00139 -0.00095 3.13315 D12 -0.01357 -0.00001 -0.00017 -0.00024 -0.00041 -0.01397 D13 -3.03031 -0.00006 0.00004 -0.00095 -0.00091 -3.03122 D14 0.00652 -0.00002 -0.00088 0.00130 0.00042 0.00694 D15 -3.12625 0.00004 0.00042 0.00019 0.00061 -3.12564 D16 0.01687 0.00003 0.00117 -0.00090 0.00027 0.01714 D17 -3.12874 0.00002 -0.00072 0.00186 0.00113 -3.12761 D18 3.01979 0.00003 0.00090 -0.00018 0.00072 3.02051 D19 -0.12582 0.00002 -0.00098 0.00257 0.00159 -0.12423 D20 1.72360 -0.00013 0.00011 -0.00249 -0.00238 1.72122 D21 -0.39504 0.00005 -0.00021 0.00051 0.00030 -0.39474 D22 -2.47394 -0.00001 0.00007 -0.00045 -0.00039 -2.47433 D23 -1.26640 -0.00011 0.00037 -0.00317 -0.00279 -1.26919 D24 2.89815 0.00008 0.00006 -0.00017 -0.00011 2.89804 D25 0.81925 0.00001 0.00033 -0.00113 -0.00080 0.81845 D26 0.02134 -0.00008 -0.00389 0.00342 -0.00047 0.02087 D27 -3.06735 -0.00001 -0.00145 0.00091 -0.00054 -3.06789 D28 -0.01582 0.00000 -0.00093 0.00154 0.00061 -0.01520 D29 3.13033 0.00003 0.00069 0.00010 0.00079 3.13112 D30 1.17345 0.00027 0.01555 0.00422 0.01977 1.19322 D31 -0.89812 0.00010 0.01646 0.00209 0.01855 -0.87957 D32 -2.99846 0.00024 0.01361 0.00714 0.02074 -2.97772 D33 -3.01843 0.00012 0.01590 0.00126 0.01716 -3.00127 D34 1.19318 -0.00006 0.01681 -0.00086 0.01594 1.20912 D35 -0.90716 0.00008 0.01396 0.00418 0.01814 -0.88902 D36 -0.92763 0.00013 0.01552 0.00214 0.01766 -0.90997 D37 -2.99920 -0.00004 0.01643 0.00001 0.01644 -2.98276 D38 1.18364 0.00010 0.01358 0.00505 0.01863 1.20227 D39 -0.08253 -0.00016 -0.00346 0.00393 0.00046 -0.08207 D40 -3.10048 -0.00018 -0.00446 0.00611 0.00166 -3.09883 D41 1.91106 -0.00008 -0.00447 0.00642 0.00196 1.91302 D42 -1.10689 -0.00010 -0.00546 0.00861 0.00315 -1.10374 D43 -2.25747 0.00001 -0.00200 0.00260 0.00059 -2.25688 D44 1.00776 -0.00001 -0.00300 0.00478 0.00178 1.00955 D45 0.21142 0.00001 0.00022 -0.00090 -0.00068 0.21073 D46 -2.95562 0.00004 -0.00046 0.00131 0.00085 -2.95478 D47 -1.81480 -0.00010 0.00193 -0.00454 -0.00261 -1.81741 D48 1.30134 -0.00007 0.00125 -0.00233 -0.00108 1.30026 D49 2.37544 0.00002 -0.00086 0.00057 -0.00028 2.37516 D50 -0.79160 0.00005 -0.00153 0.00278 0.00125 -0.79035 D51 -3.04004 0.00007 -0.00125 0.00308 0.00183 -3.03821 D52 0.04570 -0.00005 -0.00028 -0.00093 -0.00121 0.04448 D53 -0.01840 0.00003 -0.00015 0.00064 0.00050 -0.01790 D54 3.06734 -0.00009 0.00083 -0.00337 -0.00254 3.06479 D55 -0.00870 -0.00009 0.00051 -0.00226 -0.00176 -0.01046 D56 3.06934 0.00001 0.00104 -0.00263 -0.00159 3.06775 D57 -3.02809 -0.00013 -0.00037 -0.00031 -0.00069 -3.02877 D58 0.04995 -0.00003 0.00016 -0.00068 -0.00052 0.04943 D59 -3.13667 -0.00006 -0.00026 -0.00089 -0.00115 -3.13782 D60 -0.03830 -0.00000 -0.00010 0.00032 0.00022 -0.03808 D61 0.05930 0.00005 -0.00118 0.00297 0.00178 0.06109 D62 -3.12552 0.00011 -0.00103 0.00418 0.00315 -3.12236 D63 -3.12212 0.00002 0.00043 0.00008 0.00051 -3.12161 D64 0.06114 0.00003 0.00049 -0.00020 0.00029 0.06143 D65 0.06318 -0.00004 0.00028 -0.00116 -0.00089 0.06229 D66 -3.03675 -0.00003 0.00034 -0.00145 -0.00111 -3.03786 D67 -0.03135 0.00004 -0.00025 0.00112 0.00087 -0.03048 D68 3.06656 0.00003 -0.00031 0.00142 0.00111 3.06767 D69 3.05176 0.00008 0.00067 -0.00077 -0.00010 3.05166 D70 -0.02478 -0.00000 0.00003 -0.00020 -0.00017 -0.02495 D71 0.03482 0.00003 0.00110 -0.00082 0.00029 0.03510 D72 3.11662 -0.00003 -0.00162 0.00199 0.00037 3.11699 D73 -3.08179 0.00000 0.00175 -0.00296 -0.00121 -3.08299 D74 0.00002 -0.00006 -0.00097 -0.00016 -0.00113 -0.00111 D75 0.00278 0.00008 0.00557 -0.00604 -0.00048 0.00230 D76 3.13956 0.00005 0.00386 -0.00453 -0.00067 3.13890 D77 -3.12829 0.00001 0.00047 -0.00032 0.00015 -3.12815 D78 0.00850 -0.00002 -0.00123 0.00119 -0.00005 0.00845 D79 -3.10863 0.00001 -0.00175 0.00363 0.00188 -3.10675 D80 0.03053 0.00001 -0.00170 0.00371 0.00201 0.03254 D81 0.03801 0.00004 0.00004 0.00204 0.00208 0.04009 D82 -3.10602 0.00004 0.00009 0.00212 0.00221 -3.10381 D83 3.14035 0.00001 -0.00011 0.00035 0.00024 3.14059 D84 0.00240 0.00001 -0.00013 0.00056 0.00043 0.00284 D85 0.00118 0.00000 -0.00016 0.00027 0.00011 0.00129 D86 -3.13677 0.00001 -0.00018 0.00048 0.00030 -3.13647 D87 -3.14038 -0.00001 0.00005 -0.00028 -0.00023 -3.14061 D88 0.00142 -0.00001 -0.00002 -0.00022 -0.00024 0.00118 D89 -0.00115 -0.00000 0.00010 -0.00020 -0.00010 -0.00126 D90 3.14064 -0.00000 0.00002 -0.00014 -0.00011 3.14053 D91 -0.00048 -0.00000 0.00007 -0.00012 -0.00005 -0.00054 D92 -3.14071 0.00000 0.00005 0.00000 0.00005 -3.14066 D93 3.13753 -0.00001 0.00008 -0.00033 -0.00024 3.13729 D94 -0.00270 -0.00000 0.00007 -0.00020 -0.00014 -0.00283 D95 -0.00026 0.00000 0.00009 -0.00010 -0.00001 -0.00027 D96 -3.14073 0.00000 0.00007 -0.00007 0.00000 -3.14072 D97 3.13998 -0.00000 0.00010 -0.00022 -0.00012 3.13986 D98 -0.00049 -0.00000 0.00009 -0.00019 -0.00010 -0.00060 D99 0.00028 -0.00000 -0.00015 0.00017 0.00002 0.00030 D100 -3.14120 0.00000 -0.00000 0.00002 0.00001 -3.14118 D101 3.14075 -0.00000 -0.00013 0.00013 0.00000 3.14076 D102 -0.00073 0.00000 0.00001 -0.00002 -0.00000 -0.00073 D103 0.00043 0.00000 0.00005 -0.00001 0.00004 0.00047 D104 -3.14137 0.00001 0.00013 -0.00008 0.00005 -3.14132 D105 -3.14127 -0.00000 -0.00009 0.00014 0.00004 -3.14123 D106 0.00011 0.00000 -0.00002 0.00007 0.00005 0.00017 Item Value Threshold Converged? Maximum Force 0.000768 0.000002 NO RMS Force 0.000186 0.000001 NO Maximum Displacement 0.107598 0.000006 NO RMS Displacement 0.017013 0.000004 NO Predicted change in Energy=-2.627897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187681 5.351381 7.781663 2 9 0 0.033049 7.359034 1.079234 3 9 0 2.841074 10.160084 4.820939 4 8 0 2.574393 5.929341 5.053862 5 1 0 1.624670 5.748721 5.056967 6 7 0 4.939262 6.190426 1.635713 7 7 0 4.788112 8.229270 2.635901 8 7 0 4.641196 7.229350 3.548365 9 7 0 1.776829 7.731920 8.788935 10 7 0 0.069248 9.097695 16.079165 11 6 0 4.967767 7.545615 1.515255 12 6 0 4.722006 6.031276 2.929996 13 6 0 4.283517 7.528419 4.913737 14 6 0 2.765734 7.329052 5.159428 15 6 0 1.975105 8.093714 4.050623 16 6 0 1.289935 7.376576 3.067944 17 6 0 0.695581 8.065205 2.019097 18 6 0 0.724359 9.459266 1.941074 19 6 0 1.431420 10.142730 2.906037 20 6 0 2.054770 9.480035 3.928281 21 6 0 2.376755 7.848375 6.485307 22 6 0 2.094396 7.129976 7.630507 23 6 0 1.816578 5.508452 9.424898 24 6 0 1.630800 6.848159 9.791031 25 6 0 1.296298 7.313400 11.139832 26 6 0 1.177785 6.420378 12.215116 27 6 0 0.862152 6.877215 13.483650 28 6 0 0.658348 8.248638 13.700324 29 6 0 0.775544 9.150786 12.631137 30 6 0 1.091441 8.682718 11.367401 31 6 0 0.334413 8.723621 15.004122 32 1 0 5.134179 8.049715 0.573199 33 1 0 4.619698 5.097592 3.463575 34 1 0 1.255433 6.294020 3.073036 35 1 0 0.160117 9.952633 1.151452 36 1 0 2.320800 8.926321 6.595793 37 1 0 1.739322 4.630541 10.051905 38 1 0 1.335780 5.356908 12.067649 39 1 0 0.772854 6.181768 14.310913 40 1 0 0.617965 10.210372 12.801008 41 1 0 1.184348 9.372149 10.535433 42 1 0 4.567327 8.560384 5.112173 43 1 0 4.826957 6.862767 5.589325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320906 0.000000 3 F 5.684754 5.452636 0.000000 4 O 2.815046 4.929514 4.245533 0.000000 5 H 2.810486 4.576977 4.582081 0.966751 0.000000 6 N 6.785860 5.074075 5.505110 4.164674 4.783994 7 N 6.443861 5.078498 3.506193 4.004591 4.692765 8 N 5.240928 5.229574 3.667299 2.868487 3.683418 9 N 2.617319 7.913236 4.772168 4.223289 4.228926 10 N 9.347255 15.100403 11.642995 11.741871 11.624277 11 C 7.198015 4.957455 4.720785 4.567529 5.191228 12 C 5.515772 5.212924 4.915346 3.022158 3.767935 13 C 4.166176 5.727004 3.002484 2.344736 3.202702 14 C 3.334883 4.910850 2.852190 1.416667 1.951915 15 C 4.635325 3.624981 2.369214 2.459703 2.575757 16 C 5.208311 2.352666 3.636886 2.772758 2.591943 17 C 6.542047 1.349432 4.103899 4.159525 3.931661 18 C 7.288931 2.373110 3.642149 5.056920 4.928234 19 C 6.877549 3.611317 2.377872 4.865406 4.896035 20 C 5.649071 4.086939 1.370248 3.760900 3.921941 21 C 2.819799 5.912532 2.886124 2.402246 2.648458 22 C 1.787442 6.871739 4.199137 2.882884 2.958313 23 C 1.691924 8.732453 6.624478 4.456163 4.378742 24 C 2.566713 8.871821 6.093884 4.916845 4.860058 25 C 3.990160 10.139700 7.100587 6.370885 6.289459 26 C 4.670990 11.233849 8.451377 7.312673 7.203466 27 C 6.049616 12.441427 9.472904 8.653991 8.536037 28 C 6.764873 12.667845 9.341380 9.154872 9.049364 29 C 6.320365 11.713588 8.141516 8.427851 8.346443 30 C 5.015682 10.426826 6.935415 7.045637 6.979559 31 C 8.183552 13.994836 10.585084 10.575121 10.462347 32 H 8.241652 5.172489 5.268328 5.578963 6.141287 33 H 4.962358 5.642389 5.534868 2.721046 3.454426 34 H 4.891710 2.569770 4.529445 2.407555 2.090375 35 H 8.321192 2.597714 4.549254 6.102820 5.922064 36 H 3.768846 6.174351 2.223277 3.379903 3.598572 37 H 2.423765 9.532307 7.691080 5.231125 5.119852 38 H 4.369833 11.245037 8.823333 7.145281 7.027562 39 H 6.732190 13.304533 10.495910 9.434101 9.303152 40 H 7.160141 12.077758 8.284095 9.064938 8.993884 41 H 4.975590 9.736417 6.001751 6.620632 6.583062 42 H 4.804851 6.186074 2.371457 3.301147 4.070347 43 H 3.749189 6.600663 3.925104 2.496407 3.432076 6 7 8 9 10 6 N 0.000000 7 N 2.275985 0.000000 8 N 2.196917 1.361621 0.000000 9 N 7.971560 6.868406 5.993392 0.000000 10 N 15.517170 14.273863 13.469016 7.611086 0.000000 11 C 1.360831 1.324956 2.083317 7.945012 15.443831 12 C 1.322005 2.218567 1.350664 6.774469 14.281168 13 C 3.600787 2.436051 1.442781 4.619746 12.037004 14 C 4.293863 3.356872 2.474434 3.783326 11.385947 15 C 4.270892 3.151638 2.847355 4.756239 12.219905 16 C 4.095830 3.626429 3.388721 5.752657 13.181206 17 C 4.655170 4.142001 4.313374 6.863737 14.111834 18 C 5.342656 4.302297 4.785135 7.140351 14.157878 19 C 5.435014 3.873200 4.382125 6.367087 13.284537 20 C 4.939402 3.271974 3.449568 5.172921 12.317973 21 C 5.730078 4.558250 3.759855 2.383312 9.946231 22 C 6.701758 5.780193 4.812478 1.343556 8.908029 23 C 8.419480 7.894513 6.743411 2.312971 7.759839 24 C 8.825403 7.941786 6.941086 1.344081 6.858534 25 C 10.240143 9.238420 8.296130 2.435731 5.393179 26 C 11.230554 10.395571 9.368149 3.717218 4.829882 27 C 12.548630 11.615286 10.635557 4.858755 3.506555 28 C 12.966005 11.810028 10.952821 5.063570 2.593612 29 C 12.124340 10.809932 10.056437 4.216429 3.520024 30 C 10.757462 9.492632 8.709211 2.832359 4.839195 31 C 14.364403 13.154950 12.329461 6.456980 1.168743 32 H 2.150322 2.099225 3.125323 8.880941 16.345849 33 H 2.153483 3.243580 2.133552 6.586429 13.995018 34 H 3.955657 4.051678 3.544598 5.917002 13.357658 35 H 6.101552 5.156734 5.765547 8.116433 14.952451 36 H 6.240501 4.717441 4.189363 2.555850 9.748498 37 H 9.138115 8.788804 7.580945 3.348888 7.685862 38 H 11.068203 10.446382 9.327916 4.072489 5.629374 39 H 13.342404 12.514810 11.484509 5.822644 3.482012 40 H 12.629227 11.164420 10.520660 4.856173 3.505062 41 H 10.169943 8.757618 8.084584 2.468125 5.661426 42 H 4.223838 2.508047 2.054897 4.689543 11.865764 43 H 4.011945 3.254466 2.081924 4.505132 11.733177 11 12 13 14 15 11 C 0.000000 12 C 2.086891 0.000000 13 C 3.466724 2.523676 0.000000 14 C 4.263314 3.237529 1.550411 0.000000 15 C 3.960370 3.613160 2.528495 1.561810 0.000000 16 C 3.995731 3.688899 3.520162 2.560185 1.396210 17 C 4.333059 4.602033 4.641160 3.832641 2.401061 18 C 4.674387 5.358196 5.023196 4.366100 2.807008 19 C 4.602719 5.266173 4.358892 3.843819 2.409178 20 C 4.248556 4.472657 3.122057 2.578356 1.393988 21 C 5.613058 4.630582 2.491574 1.476128 2.479758 22 C 6.769440 5.496024 3.511672 2.568376 3.709257 23 C 8.754569 7.134326 5.524185 4.733890 5.965864 24 C 8.950433 7.569455 5.593537 4.792815 5.884066 25 C 10.303693 8.987810 6.908977 6.158304 7.164255 26 C 11.406890 9.946173 8.011457 7.289033 8.372258 27 C 12.670648 11.269148 9.250579 8.551050 9.576039 28 C 12.943772 11.723054 9.532296 8.844977 9.740358 29 C 11.988083 10.927857 8.631119 7.943929 8.728205 30 C 10.648177 9.560384 7.291881 6.570737 7.393444 31 C 14.311017 13.125709 10.901367 10.235924 11.093593 32 H 1.081332 3.130252 4.453723 5.211755 4.698315 33 H 3.148003 1.080250 2.850422 3.360434 4.039213 34 H 4.215993 3.479458 3.752494 2.775849 2.170830 35 H 5.388839 6.273045 6.085559 5.453099 3.892937 36 H 5.892762 5.252156 2.938656 2.193713 2.700116 37 H 9.580966 7.847296 6.424281 5.680829 6.932860 38 H 11.372545 9.768214 8.036358 7.325137 8.495383 39 H 13.534631 12.047561 10.121519 9.435969 10.505927 40 H 12.385068 11.478017 9.101548 8.444445 9.104466 41 H 9.950582 9.028794 6.678895 5.964599 6.656759 42 H 3.758713 3.343981 1.088521 2.182693 2.839768 43 H 4.133298 2.788265 1.093086 2.156588 3.466395 16 17 18 19 20 16 C 0.000000 17 C 1.388362 0.000000 18 C 2.434607 1.396540 0.000000 19 C 2.774498 2.375759 1.377756 0.000000 20 C 2.397852 2.737540 2.391530 1.368471 0.000000 21 C 3.616924 4.777070 5.096610 4.355330 3.050307 22 C 4.639498 5.858264 6.298590 5.642414 4.385296 23 C 6.646660 7.914513 8.532848 8.007523 6.785500 24 C 6.752429 7.922045 8.322340 7.635253 6.440369 25 C 8.072137 9.171362 9.463033 8.707396 7.568094 26 C 9.197697 10.339090 10.723636 10.028917 8.877062 27 C 10.436440 11.527144 11.828653 11.084834 9.975073 28 C 10.686762 11.682727 11.821588 10.986440 9.947822 29 C 9.739973 10.667722 10.694635 9.797535 8.802530 30 C 8.403950 9.377037 9.465379 8.593131 7.543488 31 C 12.049892 13.006723 13.089555 12.230330 11.234147 32 H 4.631964 4.668192 4.827467 4.851110 4.773380 33 H 4.054333 5.127567 6.042837 5.994112 5.099080 34 H 1.083118 2.135724 3.403257 3.856349 3.394271 35 H 3.403748 2.145207 1.088707 2.175067 3.394678 36 H 3.988747 4.932444 4.949653 3.985592 2.737333 37 H 7.517870 8.798428 9.493804 9.030087 7.817665 38 H 9.223656 10.426798 10.943065 10.336748 9.152400 39 H 11.318095 12.435516 12.796768 12.091076 10.969089 40 H 10.159452 10.993515 10.886397 9.928582 9.017931 41 H 7.730255 8.629888 8.607100 7.672191 6.665112 42 H 4.039996 4.980235 5.062831 4.147863 2.925799 43 H 4.374001 5.591123 6.073125 5.430272 4.158627 21 22 23 24 25 21 C 0.000000 22 C 1.381052 0.000000 23 C 3.798714 2.434412 0.000000 24 C 3.533368 2.227601 1.401207 0.000000 25 C 4.808137 3.603605 2.543527 1.465471 0.000000 26 C 6.025563 4.728884 3.004161 2.502880 1.402772 27 C 7.225924 5.986786 4.388384 3.771883 2.423267 28 C 7.427624 6.336902 5.208588 4.264924 2.799602 29 C 6.483161 5.552419 4.962895 3.754965 2.423049 30 C 5.116933 4.169089 3.791452 2.478197 1.403134 31 C 8.803831 7.746448 6.607713 5.689842 4.224534 32 H 6.526634 7.738979 9.788619 9.934074 11.266110 33 H 4.661380 5.279304 6.600277 7.213507 8.653306 34 H 3.913691 4.708845 6.424808 6.751254 8.131052 35 H 6.147471 7.327140 9.536484 9.297473 10.393469 36 H 1.085037 2.085365 4.465411 3.873552 4.929443 37 H 4.845761 3.498060 1.081589 2.235545 2.928752 38 H 6.201094 4.838129 2.690402 2.737490 2.165702 39 H 8.160281 6.875566 5.041415 4.648600 3.407395 40 H 6.968533 6.196997 5.911247 4.624962 3.407652 41 H 4.488568 3.780757 4.069540 2.669079 2.148553 42 H 2.681616 3.808341 5.956552 5.783305 6.970457 43 H 2.788852 3.421215 5.060452 5.279201 6.593690 26 27 28 29 30 26 C 0.000000 27 C 1.384740 0.000000 28 C 2.412094 1.403312 0.000000 29 C 2.791058 2.429693 1.403840 0.000000 30 C 2.417491 2.791223 2.412162 1.384164 0.000000 31 C 3.714130 2.449400 1.424933 2.451148 3.714904 32 H 12.403307 13.649349 13.870618 12.868719 11.543796 33 H 9.496630 10.848415 11.419825 10.735460 9.368681 34 H 9.143283 10.434351 10.822028 9.987428 8.633033 35 H 11.658351 12.729264 12.673832 11.524100 10.336617 36 H 6.258037 7.332739 7.327848 6.234066 4.933447 37 H 2.863271 4.194502 5.250723 5.292818 4.309341 38 H 1.085208 2.130896 3.389195 3.876196 3.407501 39 H 2.147853 1.084428 2.158213 3.411264 3.875631 40 H 3.875658 3.411095 2.158426 1.084624 2.147821 41 H 3.396223 3.875628 3.399337 2.146649 1.084489 42 H 8.156005 9.308223 9.441062 8.441625 7.157138 43 H 7.577154 8.834040 9.224221 8.440148 7.117054 31 32 33 34 35 31 C 0.000000 32 H 15.223123 0.000000 33 H 12.833393 4.163412 0.000000 34 H 12.210736 4.937239 3.591969 0.000000 35 H 13.908175 5.356936 6.986072 4.275237 0.000000 36 H 8.642154 6.704863 5.454804 4.524802 5.946656 37 H 6.576590 10.633047 7.205609 7.190684 10.489835 38 H 4.578249 12.401670 9.213112 9.043655 11.902362 39 H 2.670915 14.533932 11.560207 11.248794 13.702784 40 H 2.672928 13.213022 11.372864 10.506075 11.661398 41 H 4.594798 10.797967 8.949002 8.072626 9.457542 42 H 10.760803 4.602650 3.835563 4.501459 6.086803 43 H 10.596421 5.163792 2.770850 4.405788 7.142925 36 37 38 39 40 36 H 0.000000 37 H 5.544056 0.000000 38 H 6.606979 2.180293 0.000000 39 H 8.333774 4.634600 2.455507 0.000000 40 H 6.561488 6.320564 4.960765 4.305050 0.000000 41 H 4.124445 4.798400 4.300323 4.960052 2.481177 42 H 2.716970 6.916808 8.311666 10.230966 8.799893 43 H 3.398831 5.867789 7.511631 9.641868 8.996135 41 42 43 41 H 0.000000 42 H 6.443234 0.000000 43 H 6.635479 1.782409 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): 0.3456082 0.0569808 0.0542954 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 2809.7863661921 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= 0.006751 -0.004529 0.003178 Rot= 1.000000 0.000068 0.000017 -0.000206 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= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2328 1534. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2090 274. Error on total polarization charges = 0.00827 SCF Done: E(RM06L) = -1754.61232840 A.U. after 14 cycles NFock= 14 Conv=0.16D-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 0.000291353 -0.000169281 -0.000290553 2 9 0.000143149 0.000170299 0.000223390 3 9 -0.000137394 0.000115295 -0.000046300 4 8 0.000111957 -0.000268824 0.000070666 5 1 -0.000106182 0.000010616 -0.000039335 6 7 0.000049212 -0.000045041 0.000278334 7 7 0.000157521 0.000084008 -0.000054845 8 7 0.000042734 -0.000149019 0.000235621 9 7 0.000093103 0.000020632 -0.000082350 10 7 -0.000009456 0.000503892 -0.000218823 11 6 -0.000157462 -0.000047554 0.000078579 12 6 -0.000021299 -0.000080342 -0.000361788 13 6 0.000114287 0.000081632 -0.000240996 14 6 0.000330181 0.000515793 -0.000130012 15 6 -0.000300105 -0.000438836 -0.000126944 16 6 -0.000017496 0.000087685 0.000203395 17 6 -0.000112959 -0.000391210 -0.000217364 18 6 0.000164552 0.000517915 0.000078097 19 6 -0.000068465 -0.000642313 0.000045791 20 6 -0.000028333 0.000672930 -0.000060487 21 6 -0.000164007 0.000027909 0.000170260 22 6 -0.000266870 0.000224582 0.000084653 23 6 -0.000298641 0.000129437 0.000260176 24 6 0.000193685 -0.000225536 -0.000139026 25 6 0.000021559 -0.000069666 -0.000009759 26 6 -0.000043692 0.000120838 0.000147807 27 6 0.000020171 -0.000123331 -0.000043440 28 6 -0.000045583 0.000759451 -0.000141920 29 6 0.000059897 -0.000208692 -0.000215326 30 6 -0.000080651 0.000247726 0.000106751 31 6 0.000028676 -0.001135215 0.000401821 32 1 0.000001657 -0.000005196 0.000036966 33 1 0.000017358 -0.000027095 -0.000027612 34 1 0.000052395 -0.000036965 -0.000041705 35 1 -0.000000623 0.000000338 0.000031391 36 1 0.000005436 -0.000067291 0.000014912 37 1 -0.000019582 0.000034292 0.000015447 38 1 0.000008797 -0.000013408 -0.000000933 39 1 -0.000004607 -0.000000312 0.000017426 40 1 -0.000001970 0.000021690 -0.000003662 41 1 0.000012606 -0.000047412 -0.000009730 42 1 0.000000312 -0.000106246 0.000052565 43 1 -0.000035217 -0.000048177 -0.000051140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135215 RMS 0.000217808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001203097 RMS 0.000137000 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= -5.89D-06 DEPred=-2.63D-05 R= 2.24D-01 Trust test= 2.24D-01 RLast= 6.03D-02 DXMaxT set to 3.53D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00323 0.00982 0.01068 0.01160 0.01180 Eigenvalues --- 0.01355 0.01451 0.01567 0.01656 0.01668 Eigenvalues --- 0.01753 0.01800 0.01828 0.02002 0.02044 Eigenvalues --- 0.02049 0.02075 0.02121 0.02129 0.02137 Eigenvalues --- 0.02159 0.02172 0.02172 0.02177 0.02193 Eigenvalues --- 0.02204 0.02209 0.02213 0.02261 0.02290 Eigenvalues --- 0.02320 0.02429 0.02444 0.02475 0.02529 Eigenvalues --- 0.03393 0.03582 0.05368 0.05565 0.07053 Eigenvalues --- 0.07265 0.07574 0.09312 0.12374 0.13249 Eigenvalues --- 0.15891 0.15983 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16017 0.16027 Eigenvalues --- 0.16323 0.17188 0.19926 0.21982 0.22036 Eigenvalues --- 0.22521 0.22947 0.23475 0.23530 0.23657 Eigenvalues --- 0.23744 0.23907 0.24654 0.24875 0.24911 Eigenvalues --- 0.24967 0.24989 0.24999 0.25513 0.25644 Eigenvalues --- 0.26412 0.26518 0.27612 0.28408 0.33360 Eigenvalues --- 0.34190 0.34412 0.34825 0.34864 0.35033 Eigenvalues --- 0.35082 0.35139 0.35163 0.35295 0.35378 Eigenvalues --- 0.35594 0.35601 0.35732 0.36268 0.37228 Eigenvalues --- 0.39524 0.41395 0.41422 0.41676 0.42289 Eigenvalues --- 0.43572 0.44104 0.44250 0.45140 0.45272 Eigenvalues --- 0.45676 0.46181 0.46670 0.46718 0.48399 Eigenvalues --- 0.48767 0.49192 0.50675 0.51207 0.52301 Eigenvalues --- 0.53060 0.53302 0.53799 0.55047 0.56269 Eigenvalues --- 0.58560 0.62728 1.22407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.41729976D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65559 0.22076 0.12365 Iteration 1 RMS(Cart)= 0.00375768 RMS(Int)= 0.00002787 Iteration 2 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37778 0.00014 0.00001 0.00043 0.00044 3.37822 R2 3.19727 0.00024 -0.00018 0.00085 0.00068 3.19795 R3 2.55006 -0.00032 0.00001 -0.00047 -0.00046 2.54960 R4 2.58939 -0.00005 -0.00063 0.00074 0.00011 2.58951 R5 1.82689 0.00010 -0.00048 0.00098 0.00049 1.82739 R6 2.67711 0.00025 0.00016 0.00021 0.00037 2.67749 R7 2.57160 -0.00001 0.00018 -0.00032 -0.00013 2.57146 R8 2.49823 -0.00030 -0.00011 -0.00004 -0.00015 2.49808 R9 2.57309 0.00001 -0.00012 0.00041 0.00028 2.57337 R10 2.50380 -0.00006 -0.00007 0.00004 -0.00003 2.50377 R11 2.55238 0.00017 0.00000 0.00018 0.00018 2.55257 R12 2.72646 -0.00009 0.00005 -0.00026 -0.00021 2.72625 R13 2.53895 -0.00015 -0.00019 0.00005 -0.00013 2.53882 R14 2.53995 0.00001 0.00031 -0.00046 -0.00014 2.53980 R15 2.20860 -0.00004 0.00005 -0.00011 -0.00006 2.20855 R16 2.04342 -0.00003 -0.00035 0.00059 0.00024 2.04366 R17 2.04138 0.00001 -0.00033 0.00059 0.00026 2.04163 R18 2.92985 0.00012 -0.00007 0.00021 0.00014 2.92999 R19 2.05701 -0.00009 -0.00036 0.00052 0.00016 2.05717 R20 2.06563 -0.00002 -0.00035 0.00061 0.00026 2.06589 R21 2.95139 0.00013 0.00112 -0.00149 -0.00038 2.95102 R22 2.78948 0.00011 -0.00025 0.00055 0.00030 2.78978 R23 2.63845 -0.00012 -0.00014 0.00008 -0.00006 2.63839 R24 2.63425 0.00047 0.00064 -0.00039 0.00025 2.63451 R25 2.62362 0.00001 -0.00005 0.00011 0.00006 2.62369 R26 2.04680 0.00003 -0.00025 0.00052 0.00027 2.04706 R27 2.63908 0.00019 0.00021 -0.00005 0.00016 2.63924 R28 2.60358 -0.00037 -0.00013 -0.00040 -0.00053 2.60305 R29 2.05736 -0.00002 -0.00026 0.00040 0.00014 2.05750 R30 2.58603 -0.00035 -0.00004 -0.00039 -0.00043 2.58560 R31 2.60981 -0.00012 0.00012 -0.00032 -0.00021 2.60960 R32 2.05042 -0.00007 -0.00033 0.00039 0.00006 2.05048 R33 2.64790 -0.00016 -0.00012 -0.00010 -0.00022 2.64767 R34 2.04391 -0.00002 -0.00029 0.00048 0.00019 2.04409 R35 2.76934 0.00005 0.00005 -0.00002 0.00003 2.76937 R36 2.65086 0.00001 0.00010 -0.00018 -0.00008 2.65078 R37 2.65154 0.00009 0.00007 0.00003 0.00010 2.65164 R38 2.61678 -0.00014 -0.00004 -0.00012 -0.00016 2.61662 R39 2.05075 0.00002 -0.00037 0.00068 0.00031 2.05106 R40 2.65188 0.00002 0.00006 -0.00003 0.00003 2.65190 R41 2.04927 0.00002 -0.00031 0.00056 0.00026 2.04953 R42 2.65287 0.00006 0.00008 -0.00008 -0.00001 2.65287 R43 2.69273 -0.00005 -0.00016 0.00019 0.00003 2.69276 R44 2.61569 -0.00012 -0.00007 -0.00004 -0.00011 2.61558 R45 2.04964 0.00002 -0.00030 0.00056 0.00026 2.04991 R46 2.04939 -0.00002 -0.00028 0.00045 0.00017 2.04956 A1 1.54910 -0.00012 0.00001 -0.00031 -0.00029 1.54881 A2 1.89341 -0.00005 0.00047 -0.00107 -0.00060 1.89280 A3 1.78236 0.00002 -0.00056 0.00120 0.00064 1.78300 A4 1.77472 -0.00009 -0.00071 0.00137 0.00066 1.77538 A5 1.91573 -0.00001 0.00043 -0.00090 -0.00047 1.91526 A6 2.10447 -0.00002 -0.00012 0.00007 -0.00005 2.10442 A7 2.25488 0.00003 -0.00033 0.00087 0.00054 2.25542 A8 1.95404 -0.00005 -0.00010 -0.00000 -0.00010 1.95393 A9 2.02210 0.00008 0.00076 -0.00149 -0.00073 2.02137 A10 2.14670 -0.00003 -0.00035 0.00071 0.00036 2.14706 A11 2.11435 -0.00006 -0.00042 0.00078 0.00036 2.11471 A12 1.92973 0.00000 0.00007 -0.00016 -0.00009 1.92963 A13 2.21830 -0.00004 0.00004 -0.00014 -0.00009 2.21821 A14 2.13515 0.00004 -0.00012 0.00030 0.00019 2.13534 A15 1.94551 0.00008 -0.00006 0.00032 0.00026 1.94577 A16 1.88010 0.00008 0.00052 -0.00013 0.00039 1.88049 A17 1.91284 -0.00012 -0.00038 -0.00004 -0.00041 1.91243 A18 1.92651 0.00003 0.00058 -0.00061 -0.00003 1.92648 A19 1.88646 -0.00008 -0.00033 -0.00004 -0.00037 1.88609 A20 1.91243 0.00001 -0.00034 0.00050 0.00016 1.91259 A21 1.82086 -0.00029 -0.00081 0.00032 -0.00049 1.82037 A22 1.94171 -0.00002 -0.00056 0.00012 -0.00044 1.94126 A23 1.95945 0.00001 -0.00043 -0.00060 -0.00103 1.95842 A24 1.89664 0.00038 0.00081 0.00017 0.00098 1.89762 A25 1.93378 0.00016 0.00017 0.00095 0.00112 1.93490 A26 1.90926 -0.00022 0.00078 -0.00084 -0.00006 1.90920 A27 2.09050 -0.00022 -0.00107 0.00093 -0.00015 2.09036 A28 2.11798 0.00027 0.00128 -0.00120 0.00008 2.11806 A29 2.06813 -0.00004 -0.00013 0.00026 0.00013 2.06826 A30 2.07948 0.00002 0.00044 -0.00046 -0.00003 2.07945 A31 2.12432 -0.00001 -0.00041 0.00046 0.00005 2.12437 A32 2.07791 -0.00002 0.00004 -0.00016 -0.00013 2.07778 A33 2.06779 0.00003 -0.00003 0.00015 0.00012 2.06791 A34 2.08701 0.00001 0.00025 -0.00038 -0.00012 2.08688 A35 2.12763 -0.00003 -0.00023 0.00025 0.00001 2.12765 A36 2.05628 -0.00009 -0.00021 -0.00018 -0.00039 2.05589 A37 2.07397 0.00006 0.00006 0.00022 0.00028 2.07425 A38 2.15214 0.00003 0.00015 -0.00007 0.00008 2.15223 A39 2.11382 0.00033 0.00061 0.00023 0.00084 2.11466 A40 2.05917 0.00029 0.00108 -0.00075 0.00033 2.05950 A41 2.10330 -0.00010 -0.00057 0.00079 0.00022 2.10352 A42 2.11896 -0.00018 -0.00050 -0.00004 -0.00054 2.11842 A43 2.23405 -0.00024 -0.00010 -0.00063 -0.00073 2.23332 A44 2.04268 0.00014 0.00033 0.00012 0.00045 2.04313 A45 2.00623 0.00010 -0.00025 0.00054 0.00030 2.00652 A46 1.96625 0.00009 0.00007 0.00014 0.00021 1.96646 A47 2.18592 -0.00019 -0.00019 -0.00024 -0.00043 2.18549 A48 2.12968 0.00009 0.00008 0.00008 0.00015 2.12983 A49 1.95155 -0.00002 0.00004 -0.00007 -0.00003 1.95152 A50 2.09826 0.00004 -0.00021 0.00048 0.00027 2.09853 A51 2.23333 -0.00003 0.00018 -0.00040 -0.00022 2.23311 A52 2.00363 0.00010 -0.00002 0.00027 0.00026 2.00389 A53 2.09701 -0.00005 0.00010 -0.00036 -0.00026 2.09674 A54 2.18254 -0.00005 -0.00009 0.00009 -0.00000 2.18254 A55 2.12081 -0.00002 -0.00023 0.00035 0.00012 2.12093 A56 2.08566 0.00003 0.00014 -0.00015 -0.00001 2.08565 A57 2.07672 -0.00002 0.00009 -0.00020 -0.00011 2.07660 A58 2.10767 0.00005 -0.00002 0.00014 0.00011 2.10778 A59 2.10296 -0.00003 0.00011 -0.00026 -0.00015 2.10280 A60 2.07256 -0.00003 -0.00008 0.00012 0.00004 2.07260 A61 2.09089 -0.00001 -0.00015 0.00025 0.00010 2.09099 A62 2.10138 0.00002 -0.00006 0.00014 0.00007 2.10145 A63 2.09092 -0.00000 0.00021 -0.00038 -0.00017 2.09074 A64 2.09244 -0.00003 0.00024 -0.00050 -0.00026 2.09218 A65 2.09446 -0.00028 -0.00021 -0.00002 -0.00024 2.09422 A66 2.09629 0.00030 -0.00003 0.00052 0.00050 2.09678 A67 2.09104 0.00005 -0.00016 0.00039 0.00023 2.09128 A68 2.09022 -0.00002 0.00021 -0.00042 -0.00021 2.09002 A69 2.10192 -0.00003 -0.00006 0.00003 -0.00003 2.10189 A70 2.10762 -0.00005 0.00000 -0.00007 -0.00007 2.10754 A71 2.07541 -0.00002 0.00017 -0.00043 -0.00026 2.07515 A72 2.10016 0.00007 -0.00017 0.00050 0.00033 2.10049 A73 3.12746 0.00120 0.00586 0.01466 0.02052 3.14798 A74 3.14148 0.00001 0.00011 -0.00008 0.00003 3.14152 D1 -0.01654 0.00011 0.00167 0.00134 0.00301 -0.01353 D2 3.07020 0.00005 0.00091 0.00080 0.00171 3.07191 D3 0.00777 -0.00011 -0.00187 -0.00113 -0.00300 0.00478 D4 3.13919 -0.00003 -0.00031 -0.00075 -0.00106 3.13813 D5 -2.98584 -0.00006 -0.00160 0.00326 0.00166 -2.98417 D6 -0.94399 0.00021 -0.00137 0.00369 0.00233 -0.94166 D7 1.20228 -0.00008 -0.00108 0.00224 0.00117 1.20345 D8 0.00279 0.00006 0.00054 0.00047 0.00102 0.00381 D9 3.13520 -0.00001 0.00022 -0.00052 -0.00030 3.13490 D10 -0.01179 -0.00003 -0.00044 -0.00017 -0.00061 -0.01240 D11 3.13315 -0.00002 0.00046 -0.00100 -0.00054 3.13260 D12 -0.01397 0.00004 0.00009 0.00042 0.00051 -0.01346 D13 -3.03122 0.00003 0.00032 0.00009 0.00041 -3.03081 D14 0.00694 -0.00006 -0.00040 -0.00056 -0.00096 0.00598 D15 -3.12564 0.00000 -0.00009 0.00041 0.00033 -3.12532 D16 0.01714 -0.00000 0.00025 -0.00018 0.00007 0.01721 D17 -3.12761 -0.00002 -0.00060 0.00060 0.00000 -3.12761 D18 3.02051 0.00000 0.00002 0.00010 0.00011 3.02063 D19 -0.12423 -0.00002 -0.00083 0.00088 0.00005 -0.12419 D20 1.72122 0.00011 0.00085 -0.00015 0.00070 1.72192 D21 -0.39474 -0.00002 -0.00017 0.00049 0.00032 -0.39441 D22 -2.47433 -0.00002 0.00015 -0.00002 0.00013 -2.47419 D23 -1.26919 0.00011 0.00107 -0.00040 0.00068 -1.26852 D24 2.89804 -0.00002 0.00005 0.00024 0.00029 2.89833 D25 0.81845 -0.00002 0.00037 -0.00027 0.00011 0.81855 D26 0.02087 -0.00007 -0.00098 -0.00117 -0.00215 0.01872 D27 -3.06789 -0.00000 -0.00024 -0.00063 -0.00087 -3.06876 D28 -0.01520 -0.00002 -0.00048 0.00031 -0.00018 -0.01538 D29 3.13112 0.00002 -0.00007 0.00092 0.00085 3.13197 D30 1.19322 -0.00012 -0.00227 0.00161 -0.00065 1.19257 D31 -0.87957 -0.00013 -0.00158 0.00123 -0.00035 -0.87992 D32 -2.97772 -0.00020 -0.00317 0.00158 -0.00159 -2.97931 D33 -3.00127 0.00005 -0.00127 0.00126 -0.00001 -3.00127 D34 1.20912 0.00004 -0.00058 0.00088 0.00030 1.20942 D35 -0.88902 -0.00002 -0.00217 0.00123 -0.00094 -0.88997 D36 -0.90997 0.00003 -0.00155 0.00149 -0.00006 -0.91003 D37 -2.98276 0.00002 -0.00086 0.00111 0.00024 -2.98252 D38 1.20227 -0.00004 -0.00245 0.00146 -0.00100 1.20128 D39 -0.08207 -0.00008 -0.00117 -0.00274 -0.00391 -0.08598 D40 -3.09883 -0.00014 -0.00187 -0.00261 -0.00448 -3.10331 D41 1.91302 -0.00022 -0.00198 -0.00220 -0.00417 1.90885 D42 -1.10374 -0.00027 -0.00268 -0.00207 -0.00475 -1.10849 D43 -2.25688 0.00007 -0.00079 -0.00145 -0.00224 -2.25911 D44 1.00955 0.00002 -0.00149 -0.00132 -0.00281 1.00674 D45 0.21073 -0.00004 0.00030 -0.00066 -0.00036 0.21037 D46 -2.95478 -0.00003 -0.00043 0.00085 0.00043 -2.95435 D47 -1.81741 0.00021 0.00146 -0.00129 0.00018 -1.81724 D48 1.30026 0.00022 0.00074 0.00023 0.00097 1.30123 D49 2.37516 -0.00021 -0.00015 -0.00155 -0.00170 2.37346 D50 -0.79035 -0.00021 -0.00088 -0.00003 -0.00091 -0.79126 D51 -3.03821 -0.00002 -0.00100 0.00134 0.00035 -3.03787 D52 0.04448 -0.00007 0.00034 -0.00199 -0.00166 0.04282 D53 -0.01790 0.00005 -0.00021 0.00112 0.00090 -0.01700 D54 3.06479 0.00000 0.00112 -0.00222 -0.00110 3.06369 D55 -0.01046 -0.00006 0.00075 -0.00098 -0.00023 -0.01068 D56 3.06775 0.00001 0.00085 -0.00088 -0.00003 3.06772 D57 -3.02877 -0.00009 0.00013 -0.00090 -0.00078 -3.02955 D58 0.04943 -0.00003 0.00023 -0.00081 -0.00058 0.04885 D59 -3.13782 -0.00002 0.00032 -0.00098 -0.00065 -3.13847 D60 -0.03808 -0.00003 -0.00010 -0.00032 -0.00042 -0.03850 D61 0.06109 0.00003 -0.00096 0.00225 0.00129 0.06238 D62 -3.12236 0.00002 -0.00138 0.00291 0.00153 -3.12084 D63 -3.12161 -0.00003 -0.00005 -0.00014 -0.00019 -3.12180 D64 0.06143 0.00001 0.00004 0.00036 0.00041 0.06184 D65 0.06229 -0.00001 0.00039 -0.00082 -0.00044 0.06186 D66 -3.03786 0.00003 0.00048 -0.00032 0.00017 -3.03769 D67 -0.03048 0.00004 -0.00037 0.00116 0.00079 -0.02969 D68 3.06767 -0.00000 -0.00047 0.00063 0.00016 3.06783 D69 3.05166 0.00006 0.00023 -0.00031 -0.00008 3.05159 D70 -0.02495 -0.00002 0.00007 -0.00035 -0.00028 -0.02523 D71 0.03510 0.00004 0.00022 0.00076 0.00099 0.03609 D72 3.11699 -0.00003 -0.00060 0.00017 -0.00043 3.11656 D73 -3.08299 0.00003 0.00093 -0.00072 0.00021 -3.08278 D74 -0.00111 -0.00003 0.00011 -0.00131 -0.00121 -0.00232 D75 0.00230 0.00010 0.00179 0.00074 0.00253 0.00483 D76 3.13890 0.00007 0.00136 0.00009 0.00145 3.14035 D77 -3.12815 0.00001 0.00009 0.00032 0.00041 -3.12774 D78 0.00845 -0.00002 -0.00034 -0.00033 -0.00067 0.00778 D79 -3.10675 0.00000 -0.00116 0.00188 0.00073 -3.10602 D80 0.03254 0.00001 -0.00119 0.00207 0.00088 0.03342 D81 0.04009 0.00004 -0.00070 0.00257 0.00186 0.04195 D82 -3.10381 0.00004 -0.00073 0.00275 0.00201 -3.10180 D83 3.14059 0.00000 -0.00011 0.00027 0.00015 3.14075 D84 0.00284 0.00001 -0.00019 0.00048 0.00030 0.00313 D85 0.00129 -0.00000 -0.00008 0.00009 0.00000 0.00129 D86 -3.13647 0.00000 -0.00016 0.00030 0.00015 -3.13632 D87 -3.14061 -0.00000 0.00009 -0.00026 -0.00017 -3.14078 D88 0.00118 -0.00001 0.00008 -0.00029 -0.00022 0.00096 D89 -0.00126 0.00000 0.00006 -0.00009 -0.00002 -0.00128 D90 3.14053 -0.00000 0.00005 -0.00012 -0.00007 3.14046 D91 -0.00054 0.00000 0.00004 -0.00003 0.00001 -0.00053 D92 -3.14066 0.00000 -0.00000 0.00006 0.00005 -3.14060 D93 3.13729 -0.00000 0.00011 -0.00024 -0.00013 3.13715 D94 -0.00283 -0.00000 0.00007 -0.00016 -0.00009 -0.00292 D95 -0.00027 -0.00000 0.00003 -0.00003 -0.00000 -0.00027 D96 -3.14072 -0.00000 0.00002 -0.00007 -0.00005 -3.14077 D97 3.13986 -0.00000 0.00007 -0.00012 -0.00005 3.13981 D98 -0.00060 -0.00000 0.00006 -0.00015 -0.00009 -0.00069 D99 0.00030 -0.00000 -0.00005 0.00003 -0.00002 0.00029 D100 -3.14118 0.00000 -0.00001 0.00003 0.00002 -3.14116 D101 3.14076 0.00000 -0.00004 0.00007 0.00003 3.14079 D102 -0.00073 0.00000 0.00000 0.00006 0.00007 -0.00066 D103 0.00047 0.00000 0.00000 0.00003 0.00003 0.00050 D104 -3.14132 0.00000 0.00002 0.00006 0.00008 -3.14124 D105 -3.14123 -0.00000 -0.00004 0.00003 -0.00001 -3.14124 D106 0.00017 0.00000 -0.00002 0.00006 0.00004 0.00021 Item Value Threshold Converged? Maximum Force 0.001203 0.000002 NO RMS Force 0.000137 0.000001 NO Maximum Displacement 0.031202 0.000006 NO RMS Displacement 0.003759 0.000004 NO Predicted change in Energy=-1.701855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190223 5.353137 7.780054 2 9 0 0.037190 7.358148 1.078535 3 9 0 2.834168 10.164038 4.824902 4 8 0 2.574873 5.931953 5.055832 5 1 0 1.624657 5.752529 5.058425 6 7 0 4.937615 6.186972 1.635982 7 7 0 4.789692 8.226519 2.633863 8 7 0 4.641601 7.227911 3.547794 9 7 0 1.779307 7.732964 8.789837 10 7 0 0.066705 9.114207 16.072081 11 6 0 4.967355 7.541884 1.513519 12 6 0 4.720514 6.029114 2.930369 13 6 0 4.284990 7.529367 4.912802 14 6 0 2.767146 7.331836 5.160056 15 6 0 1.975118 8.095375 4.051757 16 6 0 1.292199 7.377216 3.068305 17 6 0 0.696808 8.065100 2.019512 18 6 0 0.721938 9.459378 1.942579 19 6 0 1.425991 10.143400 2.908943 20 6 0 2.050757 9.482193 3.930978 21 6 0 2.378539 7.851266 6.486179 22 6 0 2.096034 7.132075 7.630714 23 6 0 1.815506 5.508606 9.422989 24 6 0 1.631956 6.848079 9.790643 25 6 0 1.297014 7.312223 11.139732 26 6 0 1.177856 6.418448 12.214268 27 6 0 0.861660 6.874211 13.482955 28 6 0 0.657837 8.245457 13.700826 29 6 0 0.775683 9.148327 12.632324 30 6 0 1.092167 8.681418 11.368369 31 6 0 0.333256 8.718914 15.005036 32 1 0 5.134291 8.044835 0.570796 33 1 0 4.617086 5.095810 3.464670 34 1 0 1.261738 6.294391 3.071676 35 1 0 0.156920 9.952164 1.153047 36 1 0 2.322373 8.929190 6.597080 37 1 0 1.736444 4.630133 10.049154 38 1 0 1.335989 5.354952 12.065940 39 1 0 0.771910 6.178050 14.309746 40 1 0 0.618100 10.207912 12.803090 41 1 0 1.185683 9.371397 10.536807 42 1 0 4.570066 8.561304 5.110032 43 1 0 4.828045 6.863596 5.588804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318878 0.000000 3 F 5.682636 5.452648 0.000000 4 O 2.811471 4.928768 4.246305 0.000000 5 H 2.808316 4.575761 4.580268 0.967011 0.000000 6 N 6.781818 5.069178 5.514594 4.164488 4.783048 7 N 6.441804 5.075371 3.518338 4.004546 4.692183 8 N 5.237943 5.226356 3.676773 2.867935 3.682487 9 N 2.617650 7.914521 4.769021 4.221298 4.227230 10 N 9.349475 15.096060 11.630134 11.737776 11.620185 11 C 7.195313 4.952726 4.731958 4.567694 5.190547 12 C 5.511693 5.208564 4.923937 3.021723 3.766889 13 C 4.164752 5.724921 3.009003 2.344502 3.202457 14 C 3.333538 4.910414 2.852751 1.416864 1.951876 15 C 4.633177 3.624793 2.369617 2.459323 2.573933 16 C 5.206143 2.352572 3.637263 2.772058 2.590505 17 C 6.539791 1.349190 4.104152 4.158928 3.929870 18 C 7.286507 2.372893 3.642230 5.056524 4.925863 19 C 6.874474 3.610650 2.377874 4.864705 4.892800 20 C 5.646586 4.086864 1.370308 3.760877 3.919578 21 C 2.819614 5.913349 2.883809 2.401709 2.647927 22 C 1.787678 6.871753 4.196453 2.880902 2.956689 23 C 1.692282 8.730013 6.622169 4.452855 4.375539 24 C 2.566901 8.871543 6.090935 4.913941 4.857383 25 C 3.990398 10.139870 7.097378 6.368038 6.286675 26 C 4.671405 11.233374 8.448405 7.309688 7.200636 27 C 6.049945 12.441205 9.469722 8.650974 8.533056 28 C 6.765298 12.668652 9.338062 9.152226 9.046575 29 C 6.320516 11.714955 8.137867 8.425282 8.343629 30 C 5.015893 10.428073 6.931789 7.043160 6.976914 31 C 8.183957 13.995956 10.581969 10.572543 10.459552 32 H 8.239306 5.168150 5.280057 5.579466 6.140930 33 H 4.957663 5.638019 5.542199 2.720582 3.453400 34 H 4.890487 2.569768 4.529957 2.406774 2.091052 35 H 8.318809 2.597847 4.549183 6.102486 5.919727 36 H 3.768958 6.176129 2.219774 3.379738 3.597977 37 H 2.424349 9.528984 7.689077 5.227902 5.116605 38 H 4.370188 11.243787 8.820685 7.142085 7.024718 39 H 6.732679 13.304036 10.493011 9.431127 9.300278 40 H 7.160398 12.079892 8.280360 9.062714 8.991297 41 H 4.975459 9.738127 5.997636 6.618210 6.580393 42 H 4.804685 6.184457 2.379789 3.301094 4.070296 43 H 3.747155 6.598439 3.930905 2.495757 3.431832 6 7 8 9 10 6 N 0.000000 7 N 2.275390 0.000000 8 N 2.196862 1.361771 0.000000 9 N 7.971364 6.870373 5.993898 0.000000 10 N 15.514361 14.271660 13.466460 7.607359 0.000000 11 C 1.360760 1.324938 2.083979 7.946380 15.441511 12 C 1.321926 2.218398 1.350761 6.774007 14.278667 13 C 3.600763 2.436043 1.442669 4.620746 12.034747 14 C 4.294269 3.357499 2.474625 3.783125 11.381630 15 C 4.272512 3.154275 2.848965 4.755952 12.213445 16 C 4.093567 3.625261 3.386842 5.753240 13.176387 17 C 4.653913 4.141882 4.312531 6.864359 14.105756 18 C 5.345519 4.306325 4.787475 7.140271 14.148897 19 C 5.441071 3.881312 4.387294 6.365528 13.273096 20 C 4.945648 3.280395 3.455588 5.171266 12.307650 21 C 5.730895 4.560133 3.760868 2.383256 9.941282 22 C 6.701090 5.781186 4.812413 1.343485 8.905263 23 C 8.416960 7.894623 6.742458 2.312999 7.763317 24 C 8.823998 7.942978 6.940850 1.344004 6.858703 25 C 10.239210 9.240376 8.296439 2.435496 5.393410 26 C 11.228958 10.397049 9.368058 3.717045 4.835752 27 C 12.547369 11.617270 10.635811 4.858487 3.514698 28 C 12.965890 11.813139 10.953987 5.063413 2.593649 29 C 12.124803 10.813474 10.057932 4.216067 3.512227 30 C 10.757745 9.495800 8.710485 2.832058 4.833610 31 C 14.364625 13.158579 12.330990 6.456924 1.168713 32 H 2.150571 2.099525 3.126120 8.882894 16.343617 33 H 2.153479 3.243667 2.133862 6.585209 13.992866 34 H 3.947762 4.046141 3.538590 5.919015 13.356272 35 H 6.104502 5.160741 5.767906 8.116499 14.942820 36 H 6.242735 4.721069 4.191815 2.556181 9.741556 37 H 9.135245 8.788791 7.579978 3.348922 7.692242 38 H 11.065622 10.446915 9.327050 4.072386 5.638461 39 H 13.340819 12.516590 11.484612 5.822543 3.496306 40 H 12.630537 11.168763 10.522807 4.855921 3.490921 41 H 10.170656 8.761058 8.086049 2.467540 5.653098 42 H 4.223927 2.508332 2.055149 4.692062 11.863915 43 H 4.011811 3.254336 2.081636 4.505243 11.731782 11 12 13 14 15 11 C 0.000000 12 C 2.087311 0.000000 13 C 3.467117 2.523981 0.000000 14 C 4.264067 3.237937 1.550485 0.000000 15 C 3.962636 3.614436 2.529282 1.561610 0.000000 16 C 3.993901 3.686428 3.518824 2.559874 1.396178 17 C 4.332131 4.600556 4.640387 3.832361 2.401045 18 C 4.678080 5.360135 5.024192 4.365944 2.807062 19 C 4.610461 5.270834 4.361478 3.843319 2.408728 20 C 4.256225 4.478010 3.125588 2.578348 1.394121 21 C 5.614716 4.631293 2.492728 1.476288 2.479667 22 C 6.769970 5.495239 3.512323 2.567965 3.708301 23 C 8.753747 7.131908 5.524818 4.733116 5.963806 24 C 8.950812 7.567910 5.594290 4.792183 5.882884 25 C 10.304762 8.986677 6.910124 6.157776 7.163277 26 C 11.407385 9.944485 8.012479 7.288486 8.371039 27 C 12.671619 11.267743 9.251808 8.550494 9.574890 28 C 12.945941 11.722639 9.534065 8.844695 9.739727 29 C 11.990771 10.927906 8.632919 7.943573 8.727742 30 C 10.650525 9.560307 7.293537 6.570394 7.392960 31 C 14.313675 13.125572 10.903413 10.235792 11.093188 32 H 1.081459 3.130803 4.454215 5.212778 4.701066 33 H 3.148485 1.080385 2.851241 3.361016 4.040057 34 H 4.209001 3.471811 3.748995 2.775586 2.170948 35 H 5.392558 6.274997 6.086597 5.453029 3.893075 36 H 5.896027 5.254169 2.940776 2.194174 2.700833 37 H 9.579882 7.844675 6.425166 5.680213 6.930630 38 H 11.372031 9.765663 8.036920 7.324447 8.493853 39 H 13.535332 12.045907 10.122764 9.435519 10.504769 40 H 12.388629 11.478797 9.103699 8.444299 9.104402 41 H 9.953285 9.029052 6.680435 5.964083 6.656374 42 H 3.759250 3.344481 1.088605 2.182799 2.840913 43 H 4.133694 2.788405 1.093224 2.156474 3.466841 16 17 18 19 20 16 C 0.000000 17 C 1.388395 0.000000 18 C 2.434719 1.396625 0.000000 19 C 2.774000 2.375317 1.377475 0.000000 20 C 2.398030 2.737707 2.391655 1.368241 0.000000 21 C 3.617558 4.777558 5.096533 4.354061 3.049002 22 C 4.639162 5.857811 6.297567 5.640226 4.383280 23 C 6.644363 7.911929 8.530007 8.004113 6.782840 24 C 6.751685 7.921245 8.321005 7.632782 6.438138 25 C 8.071691 9.170905 9.461956 8.705061 7.565912 26 C 9.196790 10.338081 10.722066 10.026261 8.874760 27 C 10.435676 11.526314 11.827210 11.082229 9.972752 28 C 10.686757 11.682771 11.820917 10.984397 9.945836 29 C 9.740334 10.668242 10.694405 9.795775 8.800608 30 C 8.404286 9.377488 9.465084 8.591316 7.541546 31 C 12.050116 13.007055 13.089199 12.228601 11.232415 32 H 4.630868 4.668024 4.832347 4.860288 4.781736 33 H 4.051764 5.125792 6.043977 5.997507 5.103317 34 H 1.083259 2.135792 3.403438 3.855948 3.394560 35 H 3.404032 2.145519 1.088782 2.174922 3.394761 36 H 3.990255 4.933887 4.950441 3.984991 2.736363 37 H 7.515057 8.795169 9.490384 9.026356 7.814944 38 H 9.222197 10.425170 10.941015 10.333825 9.150006 39 H 11.317186 12.434486 12.795172 12.088429 10.966842 40 H 10.160379 10.994698 10.886771 9.927285 9.016293 41 H 7.730888 8.630743 8.607180 7.670596 6.663152 42 H 4.039199 4.979925 5.064324 4.151268 2.930037 43 H 4.372520 5.590222 6.073973 5.432563 4.161582 21 22 23 24 25 21 C 0.000000 22 C 1.380943 0.000000 23 C 3.798673 2.434461 0.000000 24 C 3.533164 2.227402 1.401088 0.000000 25 C 4.807891 3.603346 2.543438 1.465489 0.000000 26 C 6.025413 4.728772 3.004272 2.502947 1.402732 27 C 7.225678 5.986560 4.388397 3.771897 2.423238 28 C 7.427471 6.336742 5.208689 4.265103 2.799763 29 C 6.482793 5.552001 4.962725 3.754929 2.422993 30 C 5.116608 4.168727 3.791366 2.478250 1.403186 31 C 8.803801 7.746359 6.607753 5.690039 4.224711 32 H 6.528660 7.739933 9.788162 9.934997 11.267823 33 H 4.661883 5.278067 6.597031 7.211060 8.651124 34 H 3.915347 4.709840 6.423651 6.751900 8.132082 35 H 6.147493 7.326202 9.533523 9.296190 10.392449 36 H 1.085068 2.085486 4.465767 3.873828 4.929669 37 H 4.845903 3.498267 1.081688 2.235404 2.928492 38 H 6.200986 4.838085 2.690490 2.737518 2.165708 39 H 8.160214 6.875532 5.041591 4.648753 3.407502 40 H 6.968234 6.196656 5.911205 4.625064 3.407741 41 H 4.487904 3.780037 4.069204 2.668905 2.148514 42 H 2.683417 3.810166 5.958873 5.785823 6.973547 43 H 2.789419 3.421310 5.060866 5.279269 6.594108 26 27 28 29 30 26 C 0.000000 27 C 1.384654 0.000000 28 C 2.412102 1.403327 0.000000 29 C 2.790834 2.429520 1.403837 0.000000 30 C 2.417420 2.791165 2.412273 1.384106 0.000000 31 C 3.714012 2.449259 1.424949 2.451509 3.715198 32 H 12.404392 13.650992 13.873593 12.872281 11.546930 33 H 9.493847 10.845828 11.418179 10.734298 9.367502 34 H 9.143819 10.435085 10.823594 9.989355 8.634916 35 H 11.656761 12.727808 12.673221 11.524011 10.336455 36 H 6.258318 7.332933 7.328123 6.234136 4.933559 37 H 2.863182 4.194297 5.250587 5.292439 4.309098 38 H 1.085372 2.130979 3.389360 3.876136 3.407555 39 H 2.147932 1.084564 2.158232 3.411202 3.875708 40 H 3.875574 3.411026 2.158411 1.084764 2.147871 41 H 3.396151 3.875657 3.399614 2.146871 1.084579 42 H 8.158988 9.311520 9.444947 8.445521 7.160795 43 H 7.577520 8.834589 9.225241 8.441138 7.117909 31 32 33 34 35 31 C 0.000000 32 H 15.226674 0.000000 33 H 12.831919 4.163983 0.000000 34 H 12.212514 4.931036 3.584606 0.000000 35 H 13.907897 5.362010 6.987193 4.275637 0.000000 36 H 8.642600 6.708581 5.456419 4.527205 5.947534 37 H 6.576309 10.632254 7.202110 7.188901 10.486164 38 H 4.578210 12.401649 9.209484 9.043498 11.900244 39 H 2.670550 14.535267 11.557348 11.249342 13.701127 40 H 2.673353 13.217560 11.372404 10.508584 11.661972 41 H 4.595371 10.801511 8.948201 8.074772 9.457833 42 H 10.765060 4.603233 3.836545 4.498758 6.088356 43 H 10.597678 5.164253 2.771555 4.402099 7.143851 36 37 38 39 40 36 H 0.000000 37 H 5.544549 0.000000 38 H 6.607312 2.180173 0.000000 39 H 8.334142 4.634546 2.455675 0.000000 40 H 6.561573 6.320322 4.960844 4.305050 0.000000 41 H 4.124204 4.797992 4.300311 4.960216 2.481521 42 H 2.720069 6.919425 8.314121 10.234287 8.804118 43 H 3.400249 5.868652 7.511575 9.642460 8.997445 41 42 43 41 H 0.000000 42 H 6.446719 0.000000 43 H 6.636159 1.782691 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): 0.3454947 0.0570007 0.0543002 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 2809.7758125644 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-9591.chk" B after Tr= 0.003669 -0.001915 0.001811 Rot= 1.000000 0.000063 0.000004 -0.000125 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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2553 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2834 1366. EnCoef did 12 forward-backward iterations EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00827 SCF Done: E(RM06L) = -1754.61234009 A.U. after 12 cycles NFock= 12 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 -0.000018346 -0.000108114 -0.000058649 2 9 0.000064074 0.000065479 0.000123493 3 9 -0.000078479 0.000030514 -0.000135035 4 8 -0.000112879 -0.000288056 -0.000037941 5 1 0.000137108 0.000012921 -0.000051279 6 7 -0.000038994 -0.000252165 0.000082987 7 7 -0.000005215 0.000320375 0.000057360 8 7 0.000073318 -0.000040979 -0.000138307 9 7 0.000006054 0.000024751 -0.000162030 10 7 0.000007770 -0.000246837 0.000123524 11 6 -0.000025509 -0.000128401 0.000373430 12 6 0.000003145 -0.000089450 -0.000281295 13 6 0.000055774 0.000098757 -0.000088210 14 6 0.000206766 0.000352654 -0.000040610 15 6 -0.000203864 -0.000269428 -0.000061705 16 6 0.000044173 0.000015319 0.000069984 17 6 -0.000058973 -0.000271250 -0.000174245 18 6 0.000043010 0.000369362 0.000011005 19 6 0.000000006 -0.000329272 0.000050405 20 6 0.000018178 0.000462541 0.000020207 21 6 -0.000038134 0.000083968 0.000075614 22 6 -0.000016857 0.000137765 0.000109587 23 6 -0.000029583 0.000027721 0.000185264 24 6 0.000028982 -0.000198880 -0.000028256 25 6 -0.000003722 -0.000049867 0.000015676 26 6 0.000008385 -0.000105860 0.000061619 27 6 0.000018151 -0.000108878 -0.000043692 28 6 -0.000001228 -0.000284639 0.000188054 29 6 -0.000006488 0.000131784 -0.000040315 30 6 -0.000049997 0.000157757 0.000063628 31 6 -0.000014069 0.000535198 -0.000317234 32 1 -0.000028043 -0.000049771 0.000130992 33 1 0.000034995 0.000062281 -0.000067129 34 1 0.000019022 0.000057144 0.000002997 35 1 0.000021346 -0.000041319 0.000062793 36 1 0.000004358 -0.000120205 0.000013635 37 1 0.000000862 0.000081102 -0.000038231 38 1 -0.000004333 0.000088148 0.000008376 39 1 0.000007459 0.000040764 -0.000070133 40 1 0.000009216 -0.000061700 -0.000017849 41 1 -0.000008798 -0.000051924 0.000070459 42 1 0.000001828 -0.000106969 0.000017493 43 1 -0.000070466 0.000047662 -0.000066439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535198 RMS 0.000137562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613811 RMS 0.000093681 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= -1.17D-05 DEPred=-1.70D-05 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 5.9424D-01 7.3955D-02 Trust test= 6.87D-01 RLast= 2.47D-02 DXMaxT set to 3.53D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00389 0.00919 0.01056 0.01144 0.01179 Eigenvalues --- 0.01337 0.01475 0.01566 0.01673 0.01687 Eigenvalues --- 0.01756 0.01800 0.01827 0.02004 0.02044 Eigenvalues --- 0.02048 0.02086 0.02120 0.02124 0.02131 Eigenvalues --- 0.02161 0.02172 0.02173 0.02178 0.02182 Eigenvalues --- 0.02208 0.02212 0.02214 0.02266 0.02291 Eigenvalues --- 0.02321 0.02426 0.02443 0.02476 0.02548 Eigenvalues --- 0.03337 0.04704 0.05485 0.06588 0.07094 Eigenvalues --- 0.07326 0.08117 0.09308 0.12614 0.14208 Eigenvalues --- 0.15606 0.15982 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16015 0.16070 Eigenvalues --- 0.16452 0.17227 0.18987 0.22024 0.22177 Eigenvalues --- 0.22474 0.22951 0.23443 0.23529 0.23656 Eigenvalues --- 0.23756 0.23962 0.24658 0.24905 0.24940 Eigenvalues --- 0.24986 0.24998 0.25155 0.25371 0.25970 Eigenvalues --- 0.26402 0.26473 0.27818 0.30863 0.32066 Eigenvalues --- 0.34170 0.34299 0.34823 0.34888 0.34975 Eigenvalues --- 0.35049 0.35140 0.35170 0.35290 0.35409 Eigenvalues --- 0.35594 0.35683 0.35912 0.36270 0.36963 Eigenvalues --- 0.39668 0.41410 0.41593 0.41905 0.42280 Eigenvalues --- 0.43500 0.43696 0.44157 0.45110 0.45234 Eigenvalues --- 0.46049 0.46174 0.46679 0.46760 0.48238 Eigenvalues --- 0.48759 0.49306 0.50720 0.51124 0.51863 Eigenvalues --- 0.53055 0.53583 0.53987 0.55212 0.56124 Eigenvalues --- 0.58681 0.64072 1.22390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.14775584D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82267 0.09485 0.19079 -0.10831 Iteration 1 RMS(Cart)= 0.00649911 RMS(Int)= 0.00001139 Iteration 2 RMS(Cart)= 0.00002124 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 3.37822 0.00011 -0.00015 0.00063 0.00048 3.37871 R2 3.19795 0.00009 -0.00017 0.00067 0.00050 3.19845 R3 2.54960 -0.00015 0.00015 -0.00056 -0.00041 2.54919 R4 2.58951 -0.00012 0.00010 -0.00056 -0.00046 2.58905 R5 1.82739 -0.00014 -0.00004 0.00010 0.00006 1.82744 R6 2.67749 0.00027 -0.00015 0.00075 0.00060 2.67809 R7 2.57146 0.00007 0.00000 0.00003 0.00003 2.57150 R8 2.49808 -0.00037 0.00000 -0.00036 -0.00035 2.49772 R9 2.57337 -0.00016 -0.00014 0.00017 0.00002 2.57340 R10 2.50377 -0.00007 0.00003 -0.00012 -0.00009 2.50368 R11 2.55257 0.00016 -0.00003 0.00026 0.00023 2.55280 R12 2.72625 -0.00011 0.00005 -0.00028 -0.00023 2.72602 R13 2.53882 -0.00009 0.00010 -0.00034 -0.00024 2.53858 R14 2.53980 0.00011 -0.00001 0.00018 0.00017 2.53997 R15 2.20855 0.00003 0.00001 -0.00001 -0.00001 2.20854 R16 2.04366 -0.00014 -0.00001 -0.00008 -0.00009 2.04357 R17 2.04163 -0.00009 0.00000 -0.00003 -0.00003 2.04160 R18 2.92999 -0.00003 0.00003 -0.00010 -0.00008 2.92992 R19 2.05717 -0.00010 0.00004 -0.00010 -0.00005 2.05711 R20 2.06589 -0.00011 -0.00001 -0.00003 -0.00004 2.06585 R21 2.95102 0.00014 -0.00011 0.00039 0.00028 2.95130 R22 2.78978 0.00013 -0.00000 0.00017 0.00017 2.78995 R23 2.63839 -0.00007 0.00006 -0.00018 -0.00012 2.63828 R24 2.63451 0.00033 -0.00024 0.00072 0.00048 2.63499 R25 2.62369 0.00001 -0.00001 0.00006 0.00005 2.62373 R26 2.04706 -0.00006 -0.00003 0.00004 0.00001 2.04708 R27 2.63924 0.00016 -0.00012 0.00043 0.00032 2.63956 R28 2.60305 -0.00016 0.00022 -0.00076 -0.00054 2.60251 R29 2.05750 -0.00007 0.00002 -0.00008 -0.00007 2.05743 R30 2.58560 -0.00019 0.00016 -0.00056 -0.00040 2.58520 R31 2.60960 0.00006 0.00008 -0.00001 0.00007 2.60967 R32 2.05048 -0.00012 0.00006 -0.00019 -0.00013 2.05035 R33 2.64767 -0.00012 0.00010 -0.00043 -0.00034 2.64734 R34 2.04409 -0.00009 0.00001 -0.00006 -0.00005 2.04404 R35 2.76937 0.00005 -0.00002 0.00010 0.00008 2.76946 R36 2.65078 0.00001 0.00001 -0.00001 -0.00000 2.65078 R37 2.65164 0.00010 -0.00007 0.00021 0.00014 2.65178 R38 2.61662 -0.00007 0.00007 -0.00020 -0.00013 2.61649 R39 2.05106 -0.00009 -0.00001 0.00001 -0.00000 2.05105 R40 2.65190 0.00008 -0.00004 0.00014 0.00010 2.65200 R41 2.04953 -0.00008 -0.00001 -0.00001 -0.00001 2.04952 R42 2.65287 0.00001 -0.00000 0.00001 0.00001 2.65288 R43 2.69276 -0.00008 0.00003 -0.00012 -0.00009 2.69267 R44 2.61558 -0.00010 0.00007 -0.00020 -0.00014 2.61545 R45 2.04991 -0.00007 -0.00002 0.00002 0.00001 2.04991 R46 2.04956 -0.00009 0.00002 -0.00008 -0.00006 2.04950 A1 1.54881 -0.00000 0.00013 -0.00028 -0.00015 1.54866 A2 1.89280 0.00003 0.00007 -0.00027 -0.00021 1.89260 A3 1.78300 -0.00020 -0.00025 0.00006 -0.00019 1.78280 A4 1.77538 -0.00035 -0.00026 -0.00012 -0.00038 1.77500 A5 1.91526 0.00018 0.00016 -0.00004 0.00012 1.91538 A6 2.10442 -0.00012 0.00005 -0.00035 -0.00030 2.10412 A7 2.25542 -0.00006 -0.00021 0.00033 0.00012 2.25554 A8 1.95393 0.00001 0.00011 -0.00010 0.00000 1.95394 A9 2.02137 0.00035 0.00030 0.00011 0.00041 2.02178 A10 2.14706 -0.00015 -0.00015 -0.00002 -0.00017 2.14689 A11 2.11471 -0.00019 -0.00015 -0.00010 -0.00025 2.11446 A12 1.92963 0.00003 0.00005 -0.00001 0.00004 1.92967 A13 2.21821 -0.00005 -0.00004 -0.00010 -0.00013 2.21807 A14 2.13534 0.00002 -0.00001 0.00011 0.00010 2.13543 A15 1.94577 -0.00004 0.00003 0.00006 0.00009 1.94586 A16 1.88049 0.00007 -0.00004 0.00072 0.00068 1.88117 A17 1.91243 -0.00004 -0.00007 -0.00049 -0.00056 1.91187 A18 1.92648 0.00005 0.00007 0.00035 0.00042 1.92690 A19 1.88609 -0.00003 -0.00002 -0.00056 -0.00058 1.88550 A20 1.91259 -0.00001 0.00003 -0.00009 -0.00005 1.91254 A21 1.82037 -0.00016 0.00023 -0.00106 -0.00083 1.81954 A22 1.94126 -0.00003 0.00020 -0.00070 -0.00050 1.94076 A23 1.95842 0.00006 0.00055 -0.00100 -0.00045 1.95797 A24 1.89762 0.00017 -0.00036 0.00124 0.00087 1.89850 A25 1.93490 0.00005 -0.00040 0.00122 0.00082 1.93572 A26 1.90920 -0.00008 -0.00023 0.00034 0.00011 1.90931 A27 2.09036 -0.00015 0.00030 -0.00069 -0.00039 2.08997 A28 2.11806 0.00020 -0.00031 0.00063 0.00032 2.11838 A29 2.06826 -0.00005 -0.00002 0.00012 0.00010 2.06836 A30 2.07945 0.00006 -0.00008 0.00037 0.00028 2.07974 A31 2.12437 -0.00004 0.00008 -0.00028 -0.00020 2.12417 A32 2.07778 -0.00002 0.00002 -0.00014 -0.00012 2.07766 A33 2.06791 0.00000 -0.00003 0.00013 0.00010 2.06801 A34 2.08688 0.00005 -0.00002 0.00013 0.00011 2.08699 A35 2.12765 -0.00005 0.00004 -0.00026 -0.00022 2.12742 A36 2.05589 -0.00005 0.00019 -0.00070 -0.00051 2.05538 A37 2.07425 0.00002 -0.00012 0.00039 0.00027 2.07451 A38 2.15223 0.00003 -0.00006 0.00028 0.00022 2.15245 A39 2.11466 0.00018 -0.00042 0.00167 0.00124 2.11591 A40 2.05950 0.00019 -0.00037 0.00110 0.00073 2.06023 A41 2.10352 -0.00009 0.00006 0.00010 0.00017 2.10368 A42 2.11842 -0.00010 0.00030 -0.00120 -0.00091 2.11751 A43 2.23332 0.00008 0.00038 -0.00041 -0.00003 2.23329 A44 2.04313 -0.00001 -0.00029 0.00052 0.00022 2.04335 A45 2.00652 -0.00006 -0.00009 -0.00010 -0.00019 2.00633 A46 1.96646 -0.00003 -0.00015 0.00016 0.00002 1.96648 A47 2.18549 0.00006 0.00027 -0.00033 -0.00006 2.18543 A48 2.12983 -0.00003 -0.00008 0.00011 0.00003 2.12986 A49 1.95152 -0.00001 -0.00001 -0.00002 -0.00003 1.95149 A50 2.09853 0.00002 -0.00002 0.00013 0.00011 2.09864 A51 2.23311 -0.00001 0.00003 -0.00010 -0.00008 2.23303 A52 2.00389 0.00003 -0.00010 0.00026 0.00016 2.00405 A53 2.09674 0.00001 0.00008 -0.00022 -0.00014 2.09660 A54 2.18254 -0.00004 0.00003 -0.00005 -0.00002 2.18251 A55 2.12093 -0.00003 0.00003 -0.00004 -0.00002 2.12091 A56 2.08565 0.00003 -0.00004 0.00011 0.00007 2.08572 A57 2.07660 0.00000 0.00001 -0.00007 -0.00006 2.07655 A58 2.10778 -0.00002 -0.00001 0.00003 0.00002 2.10780 A59 2.10280 0.00000 0.00002 -0.00009 -0.00007 2.10273 A60 2.07260 0.00002 -0.00001 0.00006 0.00005 2.07264 A61 2.09099 0.00000 -0.00002 0.00006 0.00004 2.09103 A62 2.10145 -0.00002 0.00001 -0.00003 -0.00002 2.10143 A63 2.09074 0.00002 0.00000 -0.00002 -0.00002 2.09072 A64 2.09218 0.00003 0.00002 -0.00008 -0.00006 2.09212 A65 2.09422 0.00013 0.00000 0.00014 0.00014 2.09436 A66 2.09678 -0.00015 -0.00002 -0.00006 -0.00008 2.09670 A67 2.09128 -0.00003 -0.00001 0.00004 0.00003 2.09131 A68 2.09002 0.00002 0.00001 -0.00004 -0.00003 2.08998 A69 2.10189 0.00001 0.00001 -0.00001 0.00000 2.10189 A70 2.10754 0.00002 0.00001 0.00002 0.00002 2.10757 A71 2.07515 -0.00001 0.00004 -0.00015 -0.00012 2.07504 A72 2.10049 -0.00001 -0.00004 0.00014 0.00009 2.10058 A73 3.14798 -0.00061 -0.00041 -0.00791 -0.00831 3.13967 A74 3.14152 0.00001 0.00016 0.00018 0.00035 3.14186 D1 -0.01353 -0.00003 -0.00206 0.00208 0.00002 -0.01351 D2 3.07191 -0.00003 -0.00120 0.00081 -0.00038 3.07153 D3 0.00478 0.00002 0.00211 -0.00225 -0.00014 0.00464 D4 3.13813 0.00001 0.00062 -0.00064 -0.00002 3.13811 D5 -2.98417 -0.00001 0.00002 0.00097 0.00099 -2.98319 D6 -0.94166 0.00009 -0.00018 0.00148 0.00130 -0.94036 D7 1.20345 0.00000 0.00007 0.00068 0.00075 1.20420 D8 0.00381 -0.00001 -0.00056 0.00063 0.00007 0.00388 D9 3.13490 0.00001 0.00003 -0.00002 0.00001 3.13491 D10 -0.01240 0.00001 0.00051 -0.00055 -0.00004 -0.01244 D11 3.13260 0.00001 0.00006 0.00006 0.00012 3.13273 D12 -0.01346 -0.00000 -0.00001 0.00005 0.00004 -0.01342 D13 -3.03081 0.00001 -0.00001 0.00047 0.00046 -3.03035 D14 0.00598 0.00001 0.00036 -0.00043 -0.00007 0.00591 D15 -3.12532 -0.00001 -0.00021 0.00021 -0.00001 -3.12533 D16 0.01721 0.00000 -0.00033 0.00034 0.00001 0.01721 D17 -3.12761 -0.00000 0.00009 -0.00024 -0.00015 -3.12775 D18 3.02063 -0.00002 -0.00031 -0.00019 -0.00050 3.02012 D19 -0.12419 -0.00002 0.00011 -0.00077 -0.00066 -0.12484 D20 1.72192 0.00007 0.00004 0.00072 0.00076 1.72269 D21 -0.39441 -0.00001 -0.00003 -0.00022 -0.00025 -0.39467 D22 -2.47419 -0.00002 -0.00001 -0.00026 -0.00027 -2.47446 D23 -1.26852 0.00006 0.00001 0.00127 0.00129 -1.26723 D24 2.89833 -0.00002 -0.00006 0.00033 0.00027 2.89860 D25 0.81855 -0.00002 -0.00004 0.00029 0.00025 0.81881 D26 0.01872 0.00003 0.00142 -0.00131 0.00011 0.01883 D27 -3.06876 0.00002 0.00057 -0.00007 0.00050 -3.06826 D28 -0.01538 -0.00001 0.00022 -0.00044 -0.00022 -0.01560 D29 3.13197 -0.00001 -0.00039 0.00031 -0.00008 3.13189 D30 1.19257 -0.00011 -0.00549 -0.00153 -0.00703 1.18554 D31 -0.87992 -0.00007 -0.00568 -0.00075 -0.00643 -0.88635 D32 -2.97931 -0.00011 -0.00491 -0.00272 -0.00763 -2.98693 D33 -3.00127 -0.00001 -0.00548 -0.00036 -0.00584 -3.00711 D34 1.20942 0.00003 -0.00567 0.00043 -0.00524 1.20418 D35 -0.88997 -0.00002 -0.00490 -0.00154 -0.00644 -0.89641 D36 -0.91003 -0.00002 -0.00542 -0.00060 -0.00602 -0.91605 D37 -2.98252 0.00002 -0.00560 0.00018 -0.00542 -2.98794 D38 1.20128 -0.00002 -0.00483 -0.00179 -0.00662 1.19466 D39 -0.08598 0.00002 0.00154 -0.00356 -0.00202 -0.08800 D40 -3.10331 0.00001 0.00180 -0.00416 -0.00236 -3.10568 D41 1.90885 -0.00009 0.00172 -0.00451 -0.00278 1.90606 D42 -1.10849 -0.00010 0.00198 -0.00511 -0.00313 -1.11162 D43 -2.25911 0.00002 0.00086 -0.00204 -0.00118 -2.26029 D44 1.00674 0.00002 0.00112 -0.00264 -0.00152 1.00521 D45 0.21037 -0.00003 0.00006 -0.00001 0.00005 0.21042 D46 -2.95435 -0.00003 -0.00003 0.00026 0.00023 -2.95411 D47 -1.81724 0.00011 -0.00031 0.00115 0.00084 -1.81640 D48 1.30123 0.00010 -0.00040 0.00143 0.00102 1.30225 D49 2.37346 -0.00008 0.00054 -0.00137 -0.00082 2.37264 D50 -0.79126 -0.00009 0.00045 -0.00109 -0.00064 -0.79190 D51 -3.03787 -0.00002 0.00011 -0.00027 -0.00017 -3.03803 D52 0.04282 -0.00002 0.00047 -0.00130 -0.00084 0.04199 D53 -0.01700 0.00000 -0.00016 0.00035 0.00018 -0.01682 D54 3.06369 0.00000 0.00019 -0.00068 -0.00049 3.06320 D55 -0.01068 0.00001 0.00006 0.00054 0.00060 -0.01009 D56 3.06772 0.00001 -0.00013 0.00050 0.00037 3.06809 D57 -3.02955 0.00002 0.00029 0.00000 0.00029 -3.02926 D58 0.04885 0.00001 0.00010 -0.00003 0.00007 0.04892 D59 -3.13847 0.00001 0.00028 -0.00020 0.00008 -3.13839 D60 -0.03850 -0.00001 0.00008 -0.00043 -0.00035 -0.03885 D61 0.06238 0.00001 -0.00007 0.00081 0.00073 0.06311 D62 -3.12084 -0.00001 -0.00027 0.00058 0.00031 -3.12053 D63 -3.12180 -0.00002 -0.00012 -0.00011 -0.00023 -3.12203 D64 0.06184 -0.00000 -0.00022 0.00050 0.00028 0.06211 D65 0.06186 0.00001 0.00008 0.00013 0.00020 0.06206 D66 -3.03769 0.00002 -0.00002 0.00073 0.00071 -3.03699 D67 -0.02969 -0.00000 -0.00015 0.00021 0.00007 -0.02963 D68 3.06783 -0.00002 -0.00004 -0.00042 -0.00046 3.06737 D69 3.05159 -0.00001 -0.00015 -0.00026 -0.00041 3.05117 D70 -0.02523 -0.00001 0.00006 -0.00026 -0.00020 -0.02544 D71 0.03609 -0.00000 -0.00048 0.00076 0.00028 0.03637 D72 3.11656 -0.00000 0.00046 -0.00063 -0.00017 3.11639 D73 -3.08278 -0.00000 -0.00039 0.00048 0.00009 -3.08269 D74 -0.00232 0.00000 0.00055 -0.00090 -0.00035 -0.00266 D75 0.00483 -0.00001 -0.00183 0.00207 0.00024 0.00507 D76 3.14035 -0.00001 -0.00119 0.00128 0.00009 3.14044 D77 -3.12774 0.00000 -0.00020 0.00031 0.00011 -3.12763 D78 0.00778 0.00001 0.00044 -0.00048 -0.00004 0.00774 D79 -3.10602 0.00002 0.00016 0.00050 0.00066 -3.10536 D80 0.03342 0.00002 0.00011 0.00054 0.00065 0.03407 D81 0.04195 0.00002 -0.00051 0.00133 0.00082 0.04277 D82 -3.10180 0.00002 -0.00056 0.00137 0.00081 -3.10099 D83 3.14075 -0.00000 -0.00002 0.00004 0.00002 3.14076 D84 0.00313 0.00000 -0.00006 0.00016 0.00011 0.00324 D85 0.00129 0.00000 0.00003 -0.00000 0.00003 0.00132 D86 -3.13632 0.00001 -0.00001 0.00012 0.00012 -3.13620 D87 -3.14078 0.00000 0.00004 -0.00004 -0.00000 -3.14078 D88 0.00096 0.00000 0.00006 -0.00011 -0.00005 0.00091 D89 -0.00128 -0.00000 -0.00001 -0.00000 -0.00002 -0.00129 D90 3.14046 -0.00000 0.00002 -0.00008 -0.00006 3.14040 D91 -0.00053 -0.00000 -0.00001 -0.00001 -0.00002 -0.00055 D92 -3.14060 0.00000 -0.00003 0.00005 0.00002 -3.14058 D93 3.13715 -0.00000 0.00002 -0.00013 -0.00011 3.13705 D94 -0.00292 -0.00000 0.00001 -0.00008 -0.00007 -0.00299 D95 -0.00027 -0.00000 -0.00002 0.00002 -0.00001 -0.00028 D96 -3.14077 0.00000 -0.00001 0.00001 -0.00000 -3.14077 D97 3.13981 -0.00000 -0.00001 -0.00003 -0.00004 3.13977 D98 -0.00069 -0.00000 0.00000 -0.00004 -0.00004 -0.00073 D99 0.00029 0.00000 0.00004 -0.00002 0.00002 0.00030 D100 -3.14116 0.00000 -0.00000 0.00004 0.00004 -3.14113 D101 3.14079 0.00000 0.00003 -0.00001 0.00001 3.14080 D102 -0.00066 0.00000 -0.00002 0.00005 0.00003 -0.00063 D103 0.00050 -0.00000 -0.00002 0.00001 -0.00001 0.00049 D104 -3.14124 0.00000 -0.00005 0.00009 0.00004 -3.14120 D105 -3.14124 -0.00000 0.00002 -0.00005 -0.00002 -3.14126 D106 0.00021 0.00000 -0.00001 0.00003 0.00002 0.00023 Item Value Threshold Converged? Maximum Force 0.000614 0.000002 NO RMS Force 0.000094 0.000001 NO Maximum Displacement 0.041474 0.000006 NO RMS Displacement 0.006499 0.000004 NO Predicted change in Energy=-5.715152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191851 5.356250 7.777623 2 9 0 0.039211 7.360337 1.076713 3 9 0 2.827039 10.171764 4.825844 4 8 0 2.575708 5.937366 5.054379 5 1 0 1.625508 5.757684 5.056152 6 7 0 4.939996 6.171681 1.643995 7 7 0 4.791650 8.217698 2.629101 8 7 0 4.642960 7.224669 3.549012 9 7 0 1.778836 7.735122 8.789166 10 7 0 0.067095 9.101179 16.075999 11 6 0 4.969832 7.525844 1.513342 12 6 0 4.722148 6.021947 2.939030 13 6 0 4.285079 7.534808 4.911612 14 6 0 2.767277 7.337627 5.159150 15 6 0 1.973967 8.100596 4.051167 16 6 0 1.293388 7.381485 3.066875 17 6 0 0.696481 8.068337 2.018235 18 6 0 0.717554 9.462922 1.942608 19 6 0 1.419270 10.147349 2.909979 20 6 0 2.045887 9.487989 3.931792 21 6 0 2.378090 7.855792 6.485698 22 6 0 2.095949 7.135468 7.629654 23 6 0 1.817092 5.510365 9.420950 24 6 0 1.632564 6.849293 9.789415 25 6 0 1.297468 7.312320 11.138899 26 6 0 1.180160 6.417858 12.213065 27 6 0 0.863795 6.872485 13.482045 28 6 0 0.657913 8.243344 13.700741 29 6 0 0.773927 9.146905 12.632616 30 6 0 1.090581 8.681148 11.368357 31 6 0 0.333141 8.715772 15.005222 32 1 0 5.137335 8.022888 0.567649 33 1 0 4.618481 5.091942 3.478979 34 1 0 1.266422 6.298557 3.069164 35 1 0 0.151112 9.955056 1.153737 36 1 0 2.320899 8.933488 6.597590 37 1 0 1.738849 4.631515 10.046642 38 1 0 1.339990 5.354704 12.064120 39 1 0 0.775508 6.175771 14.308519 40 1 0 0.614797 10.206165 12.803988 41 1 0 1.182736 9.371597 10.537072 42 1 0 4.569793 8.567870 5.103234 43 1 0 4.827660 6.873040 5.591875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317952 0.000000 3 F 5.683805 5.452714 0.000000 4 O 2.810889 4.927524 4.248003 0.000000 5 H 2.808611 4.573923 4.580483 0.967041 0.000000 6 N 6.770423 5.074683 5.530770 4.156379 4.774939 7 N 6.438487 5.072539 3.536064 3.999035 4.686865 8 N 5.232597 5.227349 3.689612 2.863007 3.678116 9 N 2.617792 7.915094 4.769054 4.220850 4.227194 10 N 9.348911 15.099997 11.633118 11.737929 11.620871 11 C 7.187874 4.952682 4.750277 4.560048 5.182895 12 C 5.500685 5.214347 4.936850 3.014807 3.760482 13 C 4.164341 5.724010 3.014428 2.343961 3.201934 14 C 3.333672 4.910107 2.854294 1.417183 1.952042 15 C 4.633075 3.624727 2.370146 2.459287 2.573064 16 C 5.205762 2.352478 3.637542 2.771281 2.589258 17 C 6.539273 1.348975 4.104430 4.158209 3.928250 18 C 7.285994 2.372929 3.642174 5.056224 4.924158 19 C 6.873534 3.610106 2.377593 4.864130 4.890579 20 C 5.646502 4.087191 1.370064 3.761361 3.918684 21 C 2.819834 5.913793 2.884510 2.401684 2.648026 22 C 1.787934 6.871811 4.197015 2.880566 2.956775 23 C 1.692548 8.729808 6.622963 4.452501 4.375995 24 C 2.566962 8.871929 6.091192 4.913421 4.857514 25 C 3.990527 10.140666 7.097230 6.367557 6.286836 26 C 4.671582 11.234250 8.448376 7.309256 7.201081 27 C 6.050053 12.442275 9.469392 8.650471 8.533385 28 C 6.765471 12.669987 9.337436 9.151778 9.046748 29 C 6.320644 11.716251 8.137032 8.424799 8.343549 30 C 5.016085 10.429183 6.931212 7.042745 6.976870 31 C 8.184094 13.997392 10.581077 10.572035 10.459660 32 H 8.232288 5.166138 5.299751 5.571542 6.132760 33 H 4.943352 5.646787 5.552288 2.714691 3.447981 34 H 4.890188 2.569686 4.530252 2.405362 2.090361 35 H 8.318022 2.598273 4.548836 6.102090 5.917822 36 H 3.769053 6.177459 2.220043 3.379819 3.597962 37 H 2.424644 9.528634 7.689945 5.227645 5.117235 38 H 4.370324 11.244453 8.820886 7.141637 7.025349 39 H 6.732774 13.305113 10.492753 9.430624 9.300731 40 H 7.160526 12.081351 8.279250 9.062244 8.991078 41 H 4.975529 9.739160 5.996843 6.617722 6.580039 42 H 4.808479 6.180387 2.384662 3.301260 4.070403 43 H 3.745082 6.599499 3.933303 2.497134 3.432899 6 7 8 9 10 6 N 0.000000 7 N 2.275659 0.000000 8 N 2.196840 1.361782 0.000000 9 N 7.968109 6.874324 5.993579 0.000000 10 N 15.511605 14.280092 13.467933 7.608817 0.000000 11 C 1.360778 1.324889 2.083628 7.947571 15.446343 12 C 1.321739 2.218604 1.350885 6.769206 14.273442 13 C 3.600604 2.435735 1.442547 4.621343 12.036962 14 C 4.293769 3.357641 2.474568 3.783126 11.383264 15 C 4.279313 3.158373 2.853582 4.756079 12.216134 16 C 4.097067 3.623359 3.387725 5.753724 13.179471 17 C 4.663130 4.143172 4.316220 6.864986 14.109699 18 C 5.361945 4.315103 4.795741 7.140517 14.152975 19 C 5.459319 3.895561 4.398023 6.364981 13.276556 20 C 4.960623 3.293913 3.466111 5.170874 12.310443 21 C 5.730766 4.563944 3.761924 2.383199 9.943117 22 C 6.696687 5.783040 4.811119 1.343359 8.906234 23 C 8.406599 7.893469 6.738251 2.313041 7.761837 24 C 8.817377 7.944964 6.938734 1.344093 6.858777 25 C 10.233390 9.243683 8.294961 2.435512 5.393403 26 C 11.220616 10.398781 9.365241 3.717079 4.833361 27 C 12.539776 11.619984 10.633497 4.858452 3.511468 28 C 12.961217 11.818191 10.953350 5.063429 2.593608 29 C 12.122619 10.820158 10.058641 4.216050 3.515479 30 C 10.755400 9.501962 8.711078 2.832116 4.835891 31 C 14.360289 13.164146 12.330559 6.456861 1.168710 32 H 2.150449 2.099294 3.125714 8.885701 16.351727 33 H 2.153224 3.243859 2.134017 6.576327 13.981202 34 H 3.942378 4.037819 3.533970 5.919858 13.359298 35 H 6.122719 5.170078 5.776596 8.116488 14.946908 36 H 6.247027 4.729257 4.195933 2.555958 9.744126 37 H 9.122716 8.786365 7.574794 3.348913 7.689330 38 H 11.054706 10.446544 9.322738 4.072382 5.634847 39 H 13.331660 12.518293 11.481479 5.822499 3.490537 40 H 12.630513 11.177139 10.524733 4.855907 3.496717 41 H 10.170708 8.768794 8.087981 2.467501 5.656632 42 H 4.224347 2.508620 2.055516 4.697767 11.872670 43 H 4.011269 3.253833 2.081116 4.501243 11.727934 11 12 13 14 15 11 C 0.000000 12 C 2.087017 0.000000 13 C 3.466584 2.524055 0.000000 14 C 4.263636 3.237509 1.550444 0.000000 15 C 3.968136 3.620791 2.530162 1.561758 0.000000 16 C 3.993813 3.690675 3.518064 2.559666 1.396116 17 C 4.337136 4.608858 4.640508 3.832425 2.401213 18 C 4.692378 5.373076 5.025917 4.366278 2.807228 19 C 4.629188 5.284770 4.364032 3.843232 2.408153 20 C 4.271812 4.490145 3.128729 2.578927 1.394375 21 C 5.616967 4.629951 2.493469 1.476378 2.479957 22 C 6.769112 5.489882 3.512765 2.568062 3.708359 23 C 8.748268 7.121542 5.524804 4.733358 5.963931 24 C 8.949216 7.560279 5.594527 4.792223 5.883010 25 C 10.304523 8.979496 6.910458 6.157790 7.163447 26 C 11.404969 9.935298 8.012448 7.288528 8.371279 27 C 12.670291 11.259017 9.251821 8.550450 9.575082 28 C 12.947592 11.716101 9.534524 8.844688 9.739951 29 C 11.994654 10.923343 8.633710 7.943527 8.727894 30 C 10.653856 9.555793 7.294414 6.570435 7.393151 31 C 14.315924 13.119187 10.903828 10.235695 11.093335 32 H 1.081409 3.130430 4.453603 5.212354 4.706148 33 H 3.148182 1.080370 2.851523 3.360510 4.046338 34 H 4.200245 3.469220 3.746361 2.774937 2.170782 35 H 5.408369 6.288958 6.088424 5.453310 3.893189 36 H 5.903210 5.256246 2.942249 2.194341 2.701544 37 H 9.572544 7.832722 6.425024 5.680518 6.930767 38 H 11.366993 9.754562 8.036466 7.324463 8.494073 39 H 13.532613 12.035984 10.122546 9.435466 10.504977 40 H 12.394723 11.475862 9.104764 8.444243 9.104540 41 H 9.958746 9.026508 6.681627 5.964047 6.656460 42 H 3.759411 3.344954 1.088577 2.183046 2.839631 43 H 4.132892 2.788024 1.093201 2.155985 3.467598 16 17 18 19 20 16 C 0.000000 17 C 1.388420 0.000000 18 C 2.434737 1.396794 0.000000 19 C 2.773170 2.374852 1.377190 0.000000 20 C 2.398269 2.738249 2.392060 1.368031 0.000000 21 C 3.617996 4.778201 5.097049 4.353888 3.049075 22 C 4.639352 5.858053 6.297580 5.639562 4.383041 23 C 6.644518 7.911964 8.529788 8.003289 6.782676 24 C 6.752097 7.921714 8.321099 7.632124 6.437802 25 C 8.072321 9.171655 9.462196 8.704445 7.565451 26 C 9.197510 10.338887 10.722346 10.025652 8.874382 27 C 10.436446 11.527228 11.827526 11.081601 9.972238 28 C 10.687644 11.683880 11.821363 10.983872 9.945248 29 C 9.741147 10.669320 10.694827 9.795255 8.799918 30 C 8.405050 9.378466 9.465467 8.590806 7.540961 31 C 12.050997 13.008191 13.089610 12.228001 11.231681 32 H 4.629628 4.671985 4.847543 4.880968 4.798024 33 H 4.058088 5.135638 6.056660 6.009647 5.113561 34 H 1.083266 2.135745 3.403468 3.855115 3.394727 35 H 3.404139 2.145808 1.088747 2.174761 3.394983 36 H 3.991296 4.935354 4.951755 3.985584 2.736710 37 H 7.515179 8.795089 9.490043 9.025437 7.814793 38 H 9.222822 10.425820 10.941202 10.333153 9.149705 39 H 11.317973 12.435399 12.795487 12.087787 10.966363 40 H 10.161234 10.995883 10.887266 9.926835 9.015523 41 H 7.731536 8.631658 8.607529 7.670091 6.662455 42 H 4.035976 4.976876 5.062650 4.151014 2.930699 43 H 4.373239 5.591625 6.075987 5.434224 4.163183 21 22 23 24 25 21 C 0.000000 22 C 1.380980 0.000000 23 C 3.798875 2.434638 0.000000 24 C 3.533185 2.227373 1.400910 0.000000 25 C 4.807847 3.603283 2.543305 1.465533 0.000000 26 C 6.025398 4.728772 3.004186 2.502975 1.402731 27 C 7.225570 5.986471 4.388239 3.771877 2.423192 28 C 7.427385 6.336673 5.208597 4.265183 2.799798 29 C 6.482663 5.551869 4.962602 3.755005 2.423013 30 C 5.116566 4.168667 3.791316 2.478405 1.403262 31 C 8.803617 7.746215 6.607635 5.690069 4.224696 32 H 6.531819 7.740120 9.783544 9.934874 11.269464 33 H 4.658173 5.269466 6.582543 7.199000 8.639073 34 H 3.915800 4.710267 6.424147 6.752714 8.133222 35 H 6.147857 7.325979 9.532973 9.295988 10.392384 36 H 1.084997 2.085338 4.465753 3.873683 4.929410 37 H 4.846124 3.498447 1.081660 2.235174 2.928234 38 H 6.200959 4.838087 2.690392 2.737459 2.165664 39 H 8.160103 6.875450 5.041428 4.648707 3.407445 40 H 6.968088 6.196509 5.911091 4.625158 3.407771 41 H 4.487781 3.779856 4.069061 2.668961 2.148484 42 H 2.687346 3.815034 5.963923 5.791470 6.979526 43 H 2.786596 3.418137 5.057887 5.275277 6.589742 26 27 28 29 30 26 C 0.000000 27 C 1.384587 0.000000 28 C 2.412119 1.403378 0.000000 29 C 2.790832 2.429526 1.403842 0.000000 30 C 2.417444 2.791124 2.412237 1.384034 0.000000 31 C 3.714026 2.449361 1.424899 2.451414 3.715064 32 H 12.403672 13.651674 13.877749 12.878904 11.552697 33 H 9.479682 10.831867 11.406220 10.724383 9.357925 34 H 9.145086 10.436455 10.825105 9.990759 8.636218 35 H 11.656733 12.727817 12.673362 11.524134 10.336532 36 H 6.258053 7.332572 7.327794 6.233795 4.933313 37 H 2.862960 4.194002 5.250349 5.292171 4.308910 38 H 1.085369 2.130945 3.389394 3.876132 3.407568 39 H 2.147854 1.084557 2.158259 3.411201 3.875660 40 H 3.875576 3.411039 2.158400 1.084768 2.147809 41 H 3.396105 3.875584 3.399587 2.146838 1.084549 42 H 8.164672 9.317362 9.451204 8.451951 7.167253 43 H 7.573084 8.829893 9.220533 8.436543 7.113562 31 32 33 34 35 31 C 0.000000 32 H 15.231674 0.000000 33 H 12.819929 4.163591 0.000000 34 H 12.214067 4.920859 3.586107 0.000000 35 H 13.908005 5.379516 7.001001 4.275835 0.000000 36 H 8.642156 6.717268 5.455464 4.528198 5.948707 37 H 6.576069 10.625556 7.185992 7.189396 10.485454 38 H 4.578275 12.397899 9.193596 9.044640 11.900131 39 H 2.670710 14.534404 11.542187 11.250741 13.701137 40 H 2.673206 13.226793 11.364003 10.510035 11.662178 41 H 4.595245 10.809592 8.940720 8.075905 9.457888 42 H 10.771280 4.603329 3.837011 4.494384 6.086670 43 H 10.592803 5.163419 2.771352 4.401876 7.146047 36 37 38 39 40 36 H 0.000000 37 H 5.544520 0.000000 38 H 6.607028 2.179979 0.000000 39 H 8.333766 4.634258 2.455629 0.000000 40 H 6.561240 6.320061 4.960845 4.305057 0.000000 41 H 4.123939 4.797725 4.300237 4.960136 2.481525 42 H 2.724757 6.924336 8.319256 10.239923 8.810654 43 H 3.397169 5.866016 7.507273 9.637739 8.992915 41 42 43 41 H 0.000000 42 H 6.453274 0.000000 43 H 6.631986 1.782615 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): 0.3451217 0.0570177 0.0542866 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 2809.4431676707 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-9591.chk" B after Tr= -0.002524 0.002612 -0.002219 Rot= 1.000000 -0.000071 0.000001 0.000082 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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2301 2123. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2123 1837. Error on total polarization charges = 0.00827 SCF Done: E(RM06L) = -1754.61234458 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 -0.000065074 -0.000032186 0.000054506 2 9 0.000019537 0.000000703 0.000030163 3 9 0.000018967 -0.000017637 -0.000041836 4 8 -0.000170476 -0.000166381 0.000038552 5 1 0.000164211 0.000007079 -0.000031135 6 7 -0.000020145 -0.000141784 -0.000007316 7 7 -0.000068589 0.000181713 0.000026874 8 7 -0.000040008 0.000035072 -0.000104811 9 7 -0.000005557 0.000018309 -0.000085706 10 7 -0.000019779 0.000065471 0.000012661 11 6 0.000038294 -0.000021146 0.000163006 12 6 0.000004409 -0.000070735 -0.000079246 13 6 0.000022788 -0.000014184 0.000048390 14 6 0.000068992 0.000153966 -0.000064534 15 6 -0.000008677 -0.000110419 0.000026782 16 6 0.000042689 -0.000012695 -0.000017797 17 6 -0.000035907 -0.000093238 -0.000076411 18 6 -0.000031317 0.000116284 -0.000021056 19 6 0.000042426 -0.000029465 0.000037598 20 6 0.000002926 0.000108132 -0.000041741 21 6 0.000017753 0.000057684 0.000005001 22 6 0.000044081 0.000032540 0.000034577 23 6 0.000029115 -0.000035468 0.000037190 24 6 -0.000012717 -0.000059693 0.000014774 25 6 -0.000013240 0.000004281 0.000010740 26 6 0.000020533 -0.000093296 0.000008421 27 6 -0.000013612 -0.000078981 0.000090669 28 6 -0.000015001 0.000070958 -0.000004930 29 6 -0.000005654 0.000094412 -0.000027354 30 6 -0.000017117 0.000077499 -0.000021266 31 6 0.000034668 -0.000141202 -0.000039744 32 1 -0.000018963 -0.000036836 0.000086459 33 1 0.000016913 0.000077031 -0.000039585 34 1 -0.000001276 0.000064586 0.000007962 35 1 0.000020519 -0.000038930 0.000040200 36 1 0.000000919 -0.000062712 -0.000000433 37 1 -0.000000300 0.000059944 -0.000039475 38 1 -0.000007338 0.000084466 0.000021674 39 1 0.000004485 0.000040290 -0.000059709 40 1 0.000008337 -0.000061642 -0.000022925 41 1 -0.000008663 -0.000035646 0.000054649 42 1 -0.000009337 -0.000055466 0.000002777 43 1 -0.000033813 0.000059324 -0.000026613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181713 RMS 0.000060392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167271 RMS 0.000043653 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= -4.49D-06 DEPred=-5.72D-06 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.9424D-01 6.6335D-02 Trust test= 7.86D-01 RLast= 2.21D-02 DXMaxT set to 3.53D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00512 0.00910 0.01044 0.01128 0.01186 Eigenvalues --- 0.01343 0.01488 0.01568 0.01667 0.01682 Eigenvalues --- 0.01759 0.01800 0.01826 0.02004 0.02044 Eigenvalues --- 0.02048 0.02084 0.02117 0.02122 0.02131 Eigenvalues --- 0.02167 0.02172 0.02175 0.02180 0.02200 Eigenvalues --- 0.02209 0.02213 0.02241 0.02264 0.02294 Eigenvalues --- 0.02322 0.02434 0.02449 0.02477 0.02542 Eigenvalues --- 0.03562 0.05092 0.05485 0.06961 0.07089 Eigenvalues --- 0.07648 0.08369 0.09296 0.12503 0.13317 Eigenvalues --- 0.15740 0.15983 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16014 0.16093 Eigenvalues --- 0.16307 0.17279 0.20172 0.22045 0.22407 Eigenvalues --- 0.22515 0.22960 0.23463 0.23530 0.23655 Eigenvalues --- 0.23763 0.23959 0.24584 0.24909 0.24985 Eigenvalues --- 0.24997 0.25028 0.25167 0.25473 0.26073 Eigenvalues --- 0.26371 0.26464 0.28171 0.30577 0.32793 Eigenvalues --- 0.34194 0.34410 0.34832 0.34883 0.34950 Eigenvalues --- 0.35046 0.35140 0.35173 0.35294 0.35428 Eigenvalues --- 0.35597 0.35672 0.36184 0.36348 0.36964 Eigenvalues --- 0.39443 0.41025 0.41415 0.41729 0.42280 Eigenvalues --- 0.43423 0.43905 0.44169 0.45168 0.45230 Eigenvalues --- 0.46171 0.46245 0.46681 0.46754 0.48175 Eigenvalues --- 0.48850 0.49323 0.50729 0.50924 0.51352 Eigenvalues --- 0.53083 0.53728 0.53980 0.55012 0.55889 Eigenvalues --- 0.58628 0.63242 1.22432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.41972215D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82722 0.28526 0.02110 -0.11913 -0.01444 Iteration 1 RMS(Cart)= 0.00329434 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37871 0.00004 -0.00002 0.00030 0.00028 3.37898 R2 3.19845 -0.00003 0.00006 0.00007 0.00013 3.19859 R3 2.54919 -0.00003 -0.00000 -0.00019 -0.00019 2.54900 R4 2.58905 -0.00002 0.00027 -0.00047 -0.00020 2.58885 R5 1.82744 -0.00016 0.00019 -0.00039 -0.00019 1.82725 R6 2.67809 0.00016 -0.00010 0.00059 0.00049 2.67858 R7 2.57150 0.00006 -0.00007 0.00016 0.00009 2.57158 R8 2.49772 -0.00013 0.00008 -0.00034 -0.00026 2.49747 R9 2.57340 -0.00006 0.00009 -0.00014 -0.00005 2.57334 R10 2.50368 -0.00003 0.00003 -0.00010 -0.00007 2.50361 R11 2.55280 0.00005 -0.00002 0.00016 0.00014 2.55294 R12 2.72602 -0.00007 -0.00000 -0.00019 -0.00020 2.72582 R13 2.53858 -0.00002 0.00007 -0.00019 -0.00012 2.53846 R14 2.53997 0.00007 -0.00014 0.00028 0.00014 2.54010 R15 2.20854 0.00004 -0.00002 0.00004 0.00002 2.20856 R16 2.04357 -0.00009 0.00015 -0.00036 -0.00021 2.04335 R17 2.04160 -0.00009 0.00013 -0.00032 -0.00018 2.04142 R18 2.92992 -0.00013 0.00004 -0.00037 -0.00033 2.92958 R19 2.05711 -0.00005 0.00013 -0.00026 -0.00014 2.05698 R20 2.06585 -0.00007 0.00015 -0.00031 -0.00016 2.06569 R21 2.95130 0.00001 -0.00042 0.00046 0.00005 2.95134 R22 2.78995 0.00003 0.00007 0.00004 0.00011 2.79006 R23 2.63828 -0.00001 0.00005 -0.00011 -0.00007 2.63821 R24 2.63499 0.00008 -0.00022 0.00046 0.00024 2.63523 R25 2.62373 0.00001 0.00001 0.00003 0.00004 2.62378 R26 2.04708 -0.00007 0.00011 -0.00024 -0.00013 2.04695 R27 2.63956 0.00007 -0.00009 0.00033 0.00025 2.63980 R28 2.60251 0.00001 0.00005 -0.00023 -0.00019 2.60232 R29 2.05743 -0.00006 0.00010 -0.00024 -0.00014 2.05729 R30 2.58520 -0.00005 0.00001 -0.00023 -0.00022 2.58498 R31 2.60967 0.00005 -0.00008 0.00017 0.00009 2.60976 R32 2.05035 -0.00006 0.00012 -0.00026 -0.00013 2.05021 R33 2.64734 -0.00003 0.00006 -0.00023 -0.00017 2.64716 R34 2.04404 -0.00007 0.00011 -0.00027 -0.00016 2.04388 R35 2.76946 0.00003 -0.00003 0.00011 0.00009 2.76954 R36 2.65078 0.00003 -0.00004 0.00009 0.00005 2.65082 R37 2.65178 0.00003 -0.00003 0.00014 0.00011 2.65189 R38 2.61649 -0.00002 0.00001 -0.00009 -0.00008 2.61641 R39 2.05105 -0.00008 0.00015 -0.00032 -0.00017 2.05088 R40 2.65200 0.00002 -0.00002 0.00009 0.00006 2.65206 R41 2.04952 -0.00007 0.00012 -0.00027 -0.00014 2.04937 R42 2.65288 0.00003 -0.00003 0.00008 0.00006 2.65293 R43 2.69267 -0.00005 0.00006 -0.00019 -0.00013 2.69254 R44 2.61545 -0.00004 0.00002 -0.00013 -0.00011 2.61534 R45 2.04991 -0.00007 0.00012 -0.00025 -0.00013 2.04979 R46 2.04950 -0.00007 0.00011 -0.00027 -0.00016 2.04935 A1 1.54866 0.00002 -0.00003 0.00000 -0.00003 1.54863 A2 1.89260 0.00005 -0.00018 0.00031 0.00014 1.89273 A3 1.78280 -0.00011 0.00032 -0.00067 -0.00034 1.78246 A4 1.77500 -0.00017 0.00041 -0.00095 -0.00054 1.77445 A5 1.91538 0.00010 -0.00024 0.00051 0.00027 1.91565 A6 2.10412 -0.00011 0.00008 -0.00048 -0.00040 2.10372 A7 2.25554 0.00001 0.00018 -0.00009 0.00008 2.25562 A8 1.95394 0.00001 0.00000 0.00002 0.00002 1.95396 A9 2.02178 0.00017 -0.00045 0.00102 0.00057 2.02235 A10 2.14689 -0.00007 0.00020 -0.00043 -0.00023 2.14666 A11 2.11446 -0.00009 0.00024 -0.00058 -0.00034 2.11413 A12 1.92967 0.00001 -0.00005 0.00009 0.00004 1.92971 A13 2.21807 -0.00000 0.00001 -0.00005 -0.00004 2.21803 A14 2.13543 -0.00001 0.00004 -0.00003 0.00000 2.13544 A15 1.94586 -0.00013 0.00002 -0.00041 -0.00040 1.94546 A16 1.88117 0.00002 -0.00025 0.00031 0.00006 1.88123 A17 1.91187 0.00007 0.00021 0.00010 0.00031 1.91218 A18 1.92690 0.00002 -0.00028 0.00030 0.00002 1.92693 A19 1.88550 0.00004 0.00019 -0.00012 0.00007 1.88558 A20 1.91254 -0.00003 0.00012 -0.00018 -0.00005 1.91248 A21 1.81954 0.00003 0.00032 -0.00053 -0.00021 1.81932 A22 1.94076 0.00002 0.00019 -0.00005 0.00014 1.94091 A23 1.95797 -0.00001 0.00001 0.00010 0.00011 1.95808 A24 1.89850 -0.00008 -0.00026 0.00018 -0.00008 1.89841 A25 1.93572 -0.00001 -0.00002 0.00016 0.00014 1.93586 A26 1.90931 0.00004 -0.00022 0.00013 -0.00010 1.90921 A27 2.08997 0.00004 0.00034 -0.00018 0.00015 2.09012 A28 2.11838 -0.00001 -0.00039 0.00021 -0.00019 2.11819 A29 2.06836 -0.00003 0.00004 -0.00006 -0.00002 2.06834 A30 2.07974 0.00003 -0.00017 0.00034 0.00016 2.07990 A31 2.12417 -0.00002 0.00015 -0.00024 -0.00009 2.12409 A32 2.07766 -0.00001 -0.00000 -0.00006 -0.00007 2.07759 A33 2.06801 -0.00001 0.00001 0.00000 0.00001 2.06802 A34 2.08699 0.00004 -0.00011 0.00024 0.00013 2.08712 A35 2.12742 -0.00003 0.00011 -0.00026 -0.00015 2.12727 A36 2.05538 -0.00000 0.00008 -0.00028 -0.00019 2.05519 A37 2.07451 -0.00001 -0.00002 0.00007 0.00005 2.07457 A38 2.15245 0.00002 -0.00007 0.00021 0.00014 2.15259 A39 2.11591 0.00001 -0.00025 0.00071 0.00046 2.11636 A40 2.06023 -0.00001 -0.00037 0.00049 0.00012 2.06035 A41 2.10368 -0.00001 0.00016 0.00000 0.00016 2.10385 A42 2.11751 0.00001 0.00021 -0.00051 -0.00029 2.11722 A43 2.23329 0.00010 -0.00010 0.00045 0.00035 2.23364 A44 2.04335 -0.00004 -0.00005 -0.00007 -0.00012 2.04324 A45 2.00633 -0.00006 0.00016 -0.00038 -0.00023 2.00611 A46 1.96648 -0.00003 0.00002 -0.00009 -0.00006 1.96641 A47 2.18543 0.00008 -0.00002 0.00022 0.00020 2.18563 A48 2.12986 -0.00005 -0.00000 -0.00013 -0.00013 2.12973 A49 1.95149 0.00000 -0.00001 0.00000 -0.00001 1.95148 A50 2.09864 0.00000 0.00008 -0.00003 0.00005 2.09868 A51 2.23303 -0.00000 -0.00007 0.00002 -0.00005 2.23298 A52 2.00405 -0.00001 0.00002 0.00004 0.00006 2.00411 A53 2.09660 0.00003 -0.00004 0.00008 0.00004 2.09664 A54 2.18251 -0.00003 0.00003 -0.00012 -0.00009 2.18242 A55 2.12091 -0.00003 0.00008 -0.00017 -0.00009 2.12082 A56 2.08572 0.00002 -0.00005 0.00013 0.00008 2.08580 A57 2.07655 0.00001 -0.00003 0.00004 0.00001 2.07656 A58 2.10780 0.00000 0.00001 -0.00000 0.00001 2.10781 A59 2.10273 0.00001 -0.00004 0.00005 0.00001 2.10274 A60 2.07264 -0.00001 0.00003 -0.00005 -0.00002 2.07262 A61 2.09103 -0.00002 0.00005 -0.00011 -0.00005 2.09098 A62 2.10143 0.00000 0.00003 -0.00004 -0.00002 2.10142 A63 2.09072 0.00002 -0.00008 0.00015 0.00007 2.09079 A64 2.09212 0.00003 -0.00009 0.00016 0.00007 2.09219 A65 2.09436 -0.00005 0.00003 -0.00011 -0.00008 2.09428 A66 2.09670 0.00002 0.00006 -0.00006 0.00001 2.09671 A67 2.09131 -0.00002 0.00007 -0.00010 -0.00004 2.09127 A68 2.08998 0.00002 -0.00008 0.00014 0.00006 2.09005 A69 2.10189 -0.00000 0.00001 -0.00004 -0.00003 2.10187 A70 2.10757 -0.00000 -0.00001 0.00001 -0.00000 2.10756 A71 2.07504 0.00001 -0.00006 0.00006 -0.00000 2.07503 A72 2.10058 -0.00001 0.00007 -0.00007 0.00001 2.10059 A73 3.13967 0.00012 0.00103 0.00057 0.00160 3.14126 A74 3.14186 -0.00001 -0.00013 -0.00015 -0.00028 3.14158 D1 -0.01351 -0.00003 0.00016 -0.00157 -0.00141 -0.01492 D2 3.07153 -0.00002 0.00017 -0.00145 -0.00127 3.07025 D3 0.00464 0.00003 -0.00008 0.00132 0.00124 0.00588 D4 3.13811 0.00001 -0.00012 0.00047 0.00035 3.13846 D5 -2.98319 0.00004 0.00047 0.00072 0.00118 -2.98200 D6 -0.94036 -0.00003 0.00043 0.00060 0.00103 -0.93933 D7 1.20420 0.00004 0.00029 0.00080 0.00109 1.20529 D8 0.00388 -0.00002 0.00002 -0.00057 -0.00055 0.00333 D9 3.13491 0.00001 -0.00010 0.00034 0.00024 3.13515 D10 -0.01244 0.00000 -0.00001 0.00014 0.00012 -0.01231 D11 3.13273 0.00001 -0.00022 0.00060 0.00037 3.13310 D12 -0.01342 -0.00002 0.00000 -0.00060 -0.00060 -0.01402 D13 -3.03035 -0.00002 -0.00016 -0.00011 -0.00027 -3.03061 D14 0.00591 0.00003 -0.00001 0.00073 0.00072 0.00664 D15 -3.12533 -0.00000 0.00011 -0.00016 -0.00006 -3.12539 D16 0.01721 0.00001 0.00000 0.00031 0.00031 0.01753 D17 -3.12775 0.00001 0.00020 -0.00012 0.00008 -3.12767 D18 3.02012 -0.00000 0.00017 -0.00026 -0.00010 3.02003 D19 -0.12484 -0.00001 0.00036 -0.00069 -0.00033 -0.12517 D20 1.72269 -0.00003 -0.00037 -0.00024 -0.00062 1.72207 D21 -0.39467 0.00001 0.00013 -0.00057 -0.00044 -0.39511 D22 -2.47446 -0.00001 0.00001 -0.00059 -0.00058 -2.47504 D23 -1.26723 -0.00003 -0.00053 0.00031 -0.00022 -1.26745 D24 2.89860 0.00001 -0.00003 -0.00001 -0.00004 2.89856 D25 0.81881 -0.00001 -0.00015 -0.00003 -0.00018 0.81862 D26 0.01883 0.00003 -0.00019 0.00136 0.00117 0.02000 D27 -3.06826 0.00001 -0.00021 0.00123 0.00103 -3.06723 D28 -0.01560 -0.00001 0.00013 -0.00035 -0.00022 -0.01582 D29 3.13189 -0.00001 0.00019 -0.00068 -0.00049 3.13139 D30 1.18554 0.00005 0.00325 0.00003 0.00328 1.18882 D31 -0.88635 0.00005 0.00299 0.00028 0.00327 -0.88308 D32 -2.98693 0.00005 0.00345 -0.00009 0.00335 -2.98358 D33 -3.00711 0.00000 0.00276 0.00034 0.00310 -3.00401 D34 1.20418 0.00000 0.00250 0.00060 0.00309 1.20727 D35 -0.89641 -0.00000 0.00295 0.00023 0.00318 -0.89323 D36 -0.91605 0.00001 0.00286 0.00023 0.00310 -0.91295 D37 -2.98794 0.00001 0.00260 0.00048 0.00308 -2.98486 D38 1.19466 0.00001 0.00306 0.00012 0.00317 1.19783 D39 -0.08800 0.00003 0.00009 0.00005 0.00014 -0.08786 D40 -3.10568 0.00005 0.00028 0.00035 0.00063 -3.10505 D41 1.90606 0.00003 0.00043 -0.00051 -0.00009 1.90597 D42 -1.11162 0.00005 0.00061 -0.00022 0.00040 -1.11122 D43 -2.26029 -0.00000 0.00010 -0.00013 -0.00003 -2.26032 D44 1.00521 0.00002 0.00029 0.00017 0.00046 1.00567 D45 0.21042 -0.00000 -0.00015 0.00016 0.00001 0.21044 D46 -2.95411 -0.00001 0.00014 -0.00018 -0.00004 -2.95416 D47 -1.81640 -0.00003 -0.00054 0.00066 0.00012 -1.81627 D48 1.30225 -0.00003 -0.00026 0.00032 0.00007 1.30232 D49 2.37264 0.00004 -0.00006 0.00026 0.00020 2.37284 D50 -0.79190 0.00004 0.00023 -0.00008 0.00015 -0.79175 D51 -3.03803 -0.00000 0.00035 -0.00046 -0.00011 -3.03814 D52 0.04199 0.00001 -0.00019 0.00018 -0.00002 0.04197 D53 -0.01682 -0.00002 0.00014 -0.00073 -0.00059 -0.01741 D54 3.06320 -0.00001 -0.00041 -0.00009 -0.00050 3.06270 D55 -0.01009 0.00003 -0.00038 0.00075 0.00037 -0.00972 D56 3.06809 0.00000 -0.00032 0.00049 0.00017 3.06826 D57 -3.02926 0.00004 -0.00022 0.00105 0.00083 -3.02842 D58 0.04892 0.00002 -0.00015 0.00079 0.00064 0.04956 D59 -3.13839 0.00001 -0.00023 0.00057 0.00034 -3.13806 D60 -0.03885 0.00001 0.00005 -0.00002 0.00003 -0.03882 D61 0.06311 -0.00000 0.00030 -0.00005 0.00025 0.06336 D62 -3.12053 -0.00001 0.00057 -0.00063 -0.00006 -3.12059 D63 -3.12203 0.00001 0.00007 0.00011 0.00018 -3.12185 D64 0.06211 -0.00000 0.00002 0.00012 0.00014 0.06225 D65 0.06206 0.00002 -0.00021 0.00070 0.00049 0.06255 D66 -3.03699 0.00001 -0.00026 0.00072 0.00045 -3.03653 D67 -0.02963 -0.00002 0.00020 -0.00066 -0.00046 -0.03009 D68 3.06737 -0.00001 0.00026 -0.00067 -0.00042 3.06695 D69 3.05117 -0.00002 0.00003 -0.00033 -0.00031 3.05087 D70 -0.02544 0.00000 -0.00002 -0.00009 -0.00011 -0.02554 D71 0.03637 -0.00001 0.00006 -0.00027 -0.00021 0.03616 D72 3.11639 0.00000 0.00008 -0.00014 -0.00005 3.11634 D73 -3.08269 -0.00001 -0.00021 0.00006 -0.00015 -3.08284 D74 -0.00266 0.00001 -0.00019 0.00020 0.00000 -0.00266 D75 0.00507 -0.00002 -0.00001 -0.00088 -0.00089 0.00418 D76 3.14044 -0.00001 -0.00007 -0.00053 -0.00060 3.13984 D77 -3.12763 0.00000 0.00003 0.00006 0.00009 -3.12754 D78 0.00774 0.00001 -0.00003 0.00041 0.00038 0.00812 D79 -3.10536 0.00002 0.00028 0.00138 0.00165 -3.10371 D80 0.03407 0.00002 0.00031 0.00121 0.00153 0.03559 D81 0.04277 0.00002 0.00034 0.00100 0.00135 0.04411 D82 -3.10099 0.00002 0.00038 0.00084 0.00122 -3.09977 D83 3.14076 -0.00000 0.00005 -0.00009 -0.00004 3.14072 D84 0.00324 0.00000 0.00008 0.00003 0.00011 0.00334 D85 0.00132 0.00000 0.00002 0.00007 0.00009 0.00141 D86 -3.13620 0.00001 0.00004 0.00019 0.00023 -3.13597 D87 -3.14078 0.00000 -0.00005 0.00011 0.00006 -3.14072 D88 0.00091 0.00000 -0.00005 0.00010 0.00005 0.00096 D89 -0.00129 -0.00000 -0.00002 -0.00005 -0.00007 -0.00136 D90 3.14040 -0.00000 -0.00001 -0.00006 -0.00008 3.14032 D91 -0.00055 -0.00000 -0.00000 -0.00005 -0.00005 -0.00060 D92 -3.14058 0.00000 0.00001 0.00001 0.00002 -3.14056 D93 3.13705 -0.00000 -0.00003 -0.00016 -0.00019 3.13685 D94 -0.00299 -0.00000 -0.00002 -0.00011 -0.00012 -0.00311 D95 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D96 -3.14077 0.00000 -0.00001 0.00006 0.00005 -3.14072 D97 3.13977 -0.00000 -0.00002 -0.00006 -0.00007 3.13970 D98 -0.00073 -0.00000 -0.00002 0.00000 -0.00002 -0.00075 D99 0.00030 0.00000 0.00000 0.00002 0.00002 0.00033 D100 -3.14113 0.00000 -0.00000 0.00003 0.00002 -3.14110 D101 3.14080 -0.00000 0.00001 -0.00004 -0.00003 3.14077 D102 -0.00063 -0.00000 0.00000 -0.00003 -0.00003 -0.00066 D103 0.00049 0.00000 0.00001 0.00001 0.00002 0.00051 D104 -3.14120 0.00000 0.00000 0.00002 0.00002 -3.14118 D105 -3.14126 0.00000 0.00001 0.00000 0.00001 -3.14125 D106 0.00023 0.00000 0.00001 0.00001 0.00002 0.00025 Item Value Threshold Converged? Maximum Force 0.000167 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.018514 0.000006 NO RMS Displacement 0.003294 0.000004 NO Predicted change in Energy=-1.209823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189247 5.354155 7.778793 2 9 0 0.040750 7.360351 1.075985 3 9 0 2.830309 10.169088 4.825799 4 8 0 2.575254 5.934630 5.054382 5 1 0 1.625090 5.755292 5.054671 6 7 0 4.937052 6.178047 1.640335 7 7 0 4.790778 8.221337 2.632345 8 7 0 4.642091 7.225210 3.548859 9 7 0 1.777449 7.733821 8.789034 10 7 0 0.068142 9.105484 16.075188 11 6 0 4.968200 7.532685 1.514527 12 6 0 4.719802 6.024349 2.934868 13 6 0 4.285199 7.531334 4.912516 14 6 0 2.767362 7.335059 5.159450 15 6 0 1.975015 8.098689 4.051197 16 6 0 1.294433 7.380341 3.066398 17 6 0 0.698293 8.067726 2.017641 18 6 0 0.720252 9.462453 1.942467 19 6 0 1.422512 10.145831 2.910044 20 6 0 2.048424 9.486139 3.931918 21 6 0 2.377771 7.853374 6.485886 22 6 0 2.094712 7.133522 7.629969 23 6 0 1.816059 5.509503 9.422435 24 6 0 1.631437 6.848587 9.789945 25 6 0 1.296815 7.312450 11.139309 26 6 0 1.181760 6.418748 12.214382 27 6 0 0.865884 6.874000 13.483213 28 6 0 0.658281 8.244803 13.700853 29 6 0 0.772090 9.147652 12.631849 30 6 0 1.088251 8.681251 11.367767 31 6 0 0.334071 8.717840 15.005180 32 1 0 5.135461 8.032685 0.570480 33 1 0 4.615769 5.092759 3.471811 34 1 0 1.266802 6.297498 3.068431 35 1 0 0.154136 9.955226 1.153862 36 1 0 2.321074 8.931036 6.597666 37 1 0 1.737936 4.631186 10.048743 38 1 0 1.343111 5.355798 12.066275 39 1 0 0.779375 6.177912 14.310302 40 1 0 0.611666 10.206778 12.802404 41 1 0 1.178730 9.371046 10.535863 42 1 0 4.571055 8.563402 5.107359 43 1 0 4.827099 6.866920 5.590600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319051 0.000000 3 F 5.684604 5.452683 0.000000 4 O 2.812182 4.927884 4.248286 0.000000 5 H 2.810699 4.573434 4.581106 0.966940 0.000000 6 N 6.775685 5.068541 5.523944 4.158493 4.775510 7 N 6.440081 5.072112 3.528231 4.000481 4.687283 8 N 5.235421 5.225487 3.685044 2.864265 3.678372 9 N 2.617819 7.914969 4.769305 4.221517 4.228861 10 N 9.348889 15.100409 11.632264 11.738743 11.623239 11 C 7.190939 4.949927 4.741911 4.561857 5.183447 12 C 5.506040 5.209018 4.932004 3.016534 3.760744 13 C 4.165173 5.723946 3.013631 2.343822 3.201673 14 C 3.334540 4.910167 2.854296 1.417443 1.952288 15 C 4.633933 3.624695 2.370251 2.459637 2.573114 16 C 5.206994 2.352418 3.637515 2.771761 2.589082 17 C 6.540435 1.348873 4.104505 4.158711 3.928085 18 C 7.286891 2.373046 3.642153 5.056737 4.924185 19 C 6.874065 3.609977 2.377510 4.864279 4.890532 20 C 5.647263 4.087308 1.369958 3.761740 3.919057 21 C 2.820150 5.913694 2.884998 2.402037 2.648935 22 C 1.788081 6.872039 4.197515 2.881303 2.958416 23 C 1.692619 8.731586 6.623405 4.453874 4.378841 24 C 2.566945 8.872727 6.091450 4.914433 4.859851 25 C 3.990541 10.141523 7.097351 6.368605 6.289303 26 C 4.671492 11.236210 8.448309 7.310389 7.204039 27 C 6.049928 12.444144 9.469287 8.651564 8.536289 28 C 6.765389 12.670868 9.337406 9.152766 9.049246 29 C 6.320689 11.716113 8.137200 8.425729 8.345619 30 C 5.016223 10.428942 6.931506 7.043715 6.978870 31 C 8.183930 13.998260 10.580979 10.572962 10.462125 32 H 8.234955 5.163685 5.290150 5.573318 6.133285 33 H 4.950398 5.640280 5.548898 2.716061 3.447979 34 H 4.891658 2.569573 4.530133 2.405768 2.089858 35 H 8.318729 2.598518 4.548709 6.102545 5.917724 36 H 3.769154 6.177045 2.220722 3.380056 3.598691 37 H 2.424672 9.530959 7.690304 5.229121 5.120264 38 H 4.370177 11.247260 8.820658 7.142819 7.028634 39 H 6.732527 13.307550 10.492455 9.431671 9.303793 40 H 7.160544 12.080439 8.279495 9.063044 8.992783 41 H 4.975740 9.737925 5.997450 6.618599 6.581518 42 H 4.807166 6.182473 2.384890 3.300980 4.070254 43 H 3.746320 6.598058 3.934006 2.495496 3.431588 6 7 8 9 10 6 N 0.000000 7 N 2.276075 0.000000 8 N 2.196820 1.361755 0.000000 9 N 7.969155 6.871874 5.993688 0.000000 10 N 15.512613 14.275681 13.467196 7.608629 0.000000 11 C 1.360824 1.324854 2.083121 7.946056 15.443352 12 C 1.321604 2.218855 1.350960 6.771337 14.275831 13 C 3.600481 2.435343 1.442443 4.621386 12.036061 14 C 4.293064 3.356481 2.474000 3.783229 11.383037 15 C 4.274902 3.155426 2.851071 4.755971 12.215816 16 C 4.092412 3.622169 3.385801 5.753852 13.179853 17 C 4.656213 4.141243 4.313700 6.864971 14.109878 18 C 5.353504 4.311088 4.792346 7.140121 14.152261 19 C 5.450455 3.889218 4.393609 6.364456 13.275454 20 C 4.953685 3.287723 3.462029 5.170650 12.309566 21 C 5.730271 4.561555 3.761365 2.383101 9.942680 22 C 6.698324 5.781726 4.811756 1.343297 8.906029 23 C 8.411220 7.893562 6.740104 2.313066 7.761792 24 C 8.820026 7.943370 6.939527 1.344165 6.858700 25 C 10.235659 9.241337 8.295385 2.435642 5.393284 26 C 11.223664 10.396624 9.365658 3.717159 4.833686 27 C 12.542429 11.617292 10.633648 4.858555 3.512015 28 C 12.962849 11.814819 10.953231 5.063556 2.593551 29 C 12.123484 10.816562 10.058499 4.216265 3.514812 30 C 10.756497 9.498833 8.711208 2.832398 4.835330 31 C 14.361653 13.160388 12.330217 6.456942 1.168719 32 H 2.150265 2.098972 3.125088 8.883142 16.347006 33 H 2.152992 3.243969 2.134005 6.580588 13.986708 34 H 3.940109 4.038532 3.533276 5.920227 13.360288 35 H 6.113920 5.166307 5.773278 8.115765 14.945749 36 H 6.244791 4.725133 4.194304 2.555572 9.743181 37 H 9.128442 8.787036 7.577042 3.348846 7.689317 38 H 11.058604 10.444939 9.323322 4.072339 5.635342 39 H 13.334704 12.515655 11.481553 5.822491 3.491612 40 H 12.630576 11.173051 10.524361 4.856100 3.495623 41 H 10.171069 8.765519 8.088121 2.467869 5.655798 42 H 4.224231 2.508183 2.055413 4.695442 11.868587 43 H 4.011388 3.253774 2.081179 4.503539 11.729681 11 12 13 14 15 11 C 0.000000 12 C 2.086659 0.000000 13 C 3.465951 2.524079 0.000000 14 C 4.262418 3.237089 1.550267 0.000000 15 C 3.964116 3.617034 2.529963 1.561784 0.000000 16 C 3.990999 3.686348 3.517901 2.559772 1.396081 17 C 4.332608 4.603175 4.640464 3.832598 2.401318 18 C 4.685317 5.366732 5.025859 4.366400 2.807317 19 C 4.620379 5.278196 4.363538 3.843032 2.407962 20 C 4.264370 4.484903 3.128258 2.578925 1.394502 21 C 5.614942 4.630353 2.493489 1.476437 2.479940 22 C 6.768669 5.492297 3.512981 2.568373 3.708568 23 C 8.750100 7.126381 5.524837 4.733991 5.964842 24 C 8.948995 7.563692 5.594453 4.792542 5.883368 25 C 10.303591 8.982700 6.910232 6.158063 7.163760 26 C 11.404599 9.938947 8.011643 7.288747 8.371920 27 C 12.669345 11.262423 9.250981 8.550628 9.575644 28 C 12.945618 11.718907 9.534067 8.844853 9.740174 29 C 11.992094 10.925699 8.633802 7.943762 8.727826 30 C 10.651739 9.558299 7.294728 6.570757 7.393100 31 C 14.313541 13.121812 10.903260 10.235790 11.093502 32 H 1.081297 3.129939 4.452817 5.210875 4.701933 33 H 3.147761 1.080273 2.851588 3.360453 4.042881 34 H 4.200077 3.466360 3.746161 2.774991 2.170641 35 H 5.401296 6.282442 6.088383 5.453344 3.893184 36 H 5.899234 5.255360 2.942224 2.194261 2.701307 37 H 9.575288 7.838345 6.424970 5.681182 6.931835 38 H 11.367475 9.758667 8.035241 7.324629 8.494952 39 H 13.531944 12.039562 10.121311 9.435527 10.505625 40 H 12.391382 11.477708 9.105119 8.444439 9.104196 41 H 9.956111 9.028549 6.682568 5.964462 6.656114 42 H 3.758795 3.344942 1.088505 2.182853 2.840926 43 H 4.132496 2.788253 1.093115 2.155820 3.467189 16 17 18 19 20 16 C 0.000000 17 C 1.388443 0.000000 18 C 2.434769 1.396924 0.000000 19 C 2.772866 2.374741 1.377091 0.000000 20 C 2.398335 2.738468 2.392179 1.367914 0.000000 21 C 3.618049 4.778264 5.096976 4.353680 3.049122 22 C 4.639778 5.858408 6.297677 5.639464 4.383210 23 C 6.646151 7.913588 8.530916 8.003852 6.783318 24 C 6.752955 7.922484 8.321386 7.632071 6.437937 25 C 8.073196 9.172431 9.462391 8.704290 7.565469 26 C 9.199074 10.340522 10.723310 10.025957 8.874638 27 C 10.437915 11.528764 11.828361 11.081815 9.972407 28 C 10.688480 11.684622 11.821428 10.983602 9.945124 29 C 9.741359 10.669260 10.694143 9.794535 8.799568 30 C 8.405213 9.378344 9.464776 8.590100 7.540665 31 C 12.051792 13.008899 13.089616 12.227681 11.231492 32 H 4.626949 4.667329 4.839489 4.870825 4.789738 33 H 4.053229 5.129489 6.050469 6.003833 5.109281 34 H 1.083198 2.135666 3.403448 3.854737 3.394698 35 H 3.404131 2.145898 1.088673 2.174691 3.394991 36 H 3.991052 4.935113 4.951355 3.985185 2.736546 37 H 7.517159 8.797116 9.491498 9.026174 7.815530 38 H 9.224907 10.428105 10.942763 10.333793 9.150133 39 H 11.319739 12.437342 12.796681 12.088172 10.966572 40 H 10.160942 10.995188 10.885957 9.925724 9.014939 41 H 7.731054 8.630734 8.606104 7.668953 6.661959 42 H 4.037499 4.978989 5.064930 4.152782 2.932025 43 H 4.372062 5.590618 6.075513 5.433954 4.163240 21 22 23 24 25 21 C 0.000000 22 C 1.381026 0.000000 23 C 3.799022 2.434752 0.000000 24 C 3.533187 2.227399 1.400819 0.000000 25 C 4.807849 3.603349 2.543204 1.465580 0.000000 26 C 6.025302 4.728766 3.004002 2.502972 1.402755 27 C 7.225480 5.986472 4.388007 3.771863 2.423185 28 C 7.427355 6.336711 5.208375 4.265167 2.799734 29 C 6.482764 5.552014 4.962493 3.755077 2.423011 30 C 5.116737 4.168880 3.791306 2.478554 1.403320 31 C 8.803543 7.746203 6.607326 5.689986 4.224566 32 H 6.529092 7.738930 9.784783 9.933721 11.267391 33 H 4.659859 5.273587 6.589536 7.204720 8.644826 34 H 3.915865 4.710838 6.426195 6.753918 8.134501 35 H 6.147586 7.325831 9.533925 9.295996 10.392263 36 H 1.084926 2.085173 4.465562 3.873350 4.929042 37 H 4.846218 3.498492 1.081576 2.234991 2.927985 38 H 6.200737 4.837977 2.690204 2.737376 2.165616 39 H 8.159873 6.875329 5.041104 4.648596 3.407362 40 H 6.968216 6.196646 5.910935 4.625181 3.407705 41 H 4.488133 3.780179 4.069081 2.669107 2.148467 42 H 2.686070 3.813186 5.961223 5.788657 6.976386 43 H 2.788160 3.419947 5.058843 5.277034 6.591629 26 27 28 29 30 26 C 0.000000 27 C 1.384545 0.000000 28 C 2.412074 1.403412 0.000000 29 C 2.790883 2.429632 1.403872 0.000000 30 C 2.417523 2.791185 2.412187 1.383977 0.000000 31 C 3.713887 2.449276 1.424832 2.451387 3.714956 32 H 12.402298 13.649561 13.874322 12.874735 11.549111 33 H 9.485949 10.838019 11.411853 10.729508 9.363054 34 H 9.147150 10.438428 10.826388 9.991351 8.636732 35 H 11.657520 12.728450 12.673069 11.522944 10.335349 36 H 6.257566 7.332103 7.327418 6.233590 4.933164 37 H 2.862639 4.193599 5.249932 5.291858 4.308704 38 H 1.085279 2.130821 3.389275 3.876093 3.407565 39 H 2.147742 1.084481 2.158270 3.411247 3.875644 40 H 3.875558 3.411090 2.158409 1.084700 2.147686 41 H 3.396101 3.875562 3.399478 2.146723 1.084467 42 H 8.160677 9.313287 9.447721 8.449346 7.164951 43 H 7.573892 8.830890 9.222461 8.439433 7.116631 31 32 33 34 35 31 C 0.000000 32 H 15.227717 0.000000 33 H 12.825473 4.163048 0.000000 34 H 12.215319 4.921093 3.581856 0.000000 35 H 13.907642 5.371228 6.994472 4.275813 0.000000 36 H 8.641755 6.712286 5.456095 4.527970 5.948073 37 H 6.575549 10.627834 7.193818 7.191892 10.486788 38 H 4.578062 12.397618 9.200234 9.047310 11.901644 39 H 2.670652 14.532666 11.548523 11.253068 13.702223 40 H 2.673241 13.221626 11.368642 10.510086 11.660238 41 H 4.595097 10.805359 8.945267 8.075704 9.455844 42 H 10.767671 4.602552 3.836976 4.495513 6.089046 43 H 10.594693 5.162917 2.771566 4.400147 7.145548 36 37 38 39 40 36 H 0.000000 37 H 5.544248 0.000000 38 H 6.606392 2.179767 0.000000 39 H 8.333144 4.633798 2.455469 0.000000 40 H 6.561126 6.319680 4.960736 4.305072 0.000000 41 H 4.124070 4.797527 4.300162 4.960038 2.481375 42 H 2.723708 6.921428 8.314737 10.235310 8.808585 43 H 3.399252 5.866555 7.507065 9.638049 8.996369 41 42 43 41 H 0.000000 42 H 6.452039 0.000000 43 H 6.636027 1.782451 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): 0.3453717 0.0570094 0.0542891 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 2809.6029867339 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-9591.chk" B after Tr= -0.001791 0.000390 0.000112 Rot= 1.000000 0.000004 0.000012 0.000071 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2164. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3244 1065. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2164. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1698 220. Error on total polarization charges = 0.00827 SCF Done: E(RM06L) = -1754.61234549 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.000039772 0.000032270 0.000042572 2 9 -0.000002578 -0.000021114 -0.000017895 3 9 0.000019931 -0.000010369 -0.000006655 4 8 -0.000087222 -0.000020850 0.000045802 5 1 0.000061391 0.000006258 -0.000010448 6 7 0.000035384 0.000024536 -0.000040529 7 7 0.000064149 -0.000073009 -0.000015180 8 7 -0.000013553 -0.000020061 0.000023722 9 7 0.000029445 0.000013882 0.000005216 10 7 -0.000003561 0.000001663 0.000023883 11 6 -0.000035892 0.000053058 -0.000098055 12 6 -0.000005385 0.000005181 0.000084160 13 6 -0.000017547 -0.000002760 0.000042064 14 6 -0.000002784 0.000024324 0.000011009 15 6 0.000015209 -0.000014694 0.000055285 16 6 0.000015075 0.000010250 -0.000011943 17 6 -0.000007296 0.000021520 -0.000011838 18 6 -0.000010923 -0.000044050 -0.000018225 19 6 0.000022890 0.000081254 0.000026508 20 6 -0.000020427 -0.000037893 -0.000024013 21 6 -0.000012201 -0.000043986 -0.000025108 22 6 -0.000022567 -0.000024003 -0.000021421 23 6 -0.000042023 -0.000029901 -0.000062089 24 6 0.000017649 0.000022825 0.000034442 25 6 -0.000007213 0.000018491 0.000004240 26 6 0.000017430 -0.000036188 -0.000029700 27 6 -0.000012165 0.000005108 0.000052226 28 6 0.000005966 -0.000024470 -0.000002424 29 6 -0.000011200 0.000047420 0.000020353 30 6 -0.000003514 -0.000028952 -0.000036086 31 6 -0.000005613 0.000011772 -0.000035529 32 1 0.000001817 -0.000005833 -0.000001569 33 1 0.000004669 0.000023089 0.000009251 34 1 -0.000012871 0.000012331 0.000009918 35 1 -0.000001776 -0.000015887 0.000005158 36 1 0.000005683 -0.000006478 -0.000000476 37 1 -0.000011129 0.000009294 -0.000012515 38 1 -0.000000015 0.000022254 0.000005372 39 1 -0.000001109 0.000013429 -0.000015904 40 1 -0.000000083 -0.000017646 -0.000006533 41 1 -0.000003345 0.000000615 0.000008524 42 1 0.000011271 -0.000006742 -0.000009475 43 1 -0.000013738 0.000024060 0.000003907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098055 RMS 0.000028751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094513 RMS 0.000020106 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -9.13D-07 DEPred=-1.21D-06 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 5.9424D-01 3.3623D-02 Trust test= 7.55D-01 RLast= 1.12D-02 DXMaxT set to 3.53D-01 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00571 0.00785 0.01026 0.01103 0.01177 Eigenvalues --- 0.01342 0.01491 0.01569 0.01670 0.01747 Eigenvalues --- 0.01763 0.01800 0.01827 0.02005 0.02044 Eigenvalues --- 0.02047 0.02095 0.02121 0.02126 0.02131 Eigenvalues --- 0.02170 0.02172 0.02178 0.02193 0.02208 Eigenvalues --- 0.02213 0.02215 0.02261 0.02282 0.02305 Eigenvalues --- 0.02323 0.02434 0.02457 0.02478 0.02643 Eigenvalues --- 0.03493 0.05085 0.05485 0.07001 0.07092 Eigenvalues --- 0.07729 0.08439 0.09320 0.12431 0.13826 Eigenvalues --- 0.15813 0.15982 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16028 0.16084 Eigenvalues --- 0.16321 0.17235 0.20579 0.22046 0.22338 Eigenvalues --- 0.22703 0.22961 0.23500 0.23561 0.23653 Eigenvalues --- 0.23721 0.23992 0.24745 0.24919 0.24975 Eigenvalues --- 0.24992 0.25003 0.25250 0.25494 0.26098 Eigenvalues --- 0.26471 0.26520 0.28176 0.32698 0.33462 Eigenvalues --- 0.34175 0.34428 0.34833 0.34864 0.35034 Eigenvalues --- 0.35136 0.35164 0.35252 0.35304 0.35429 Eigenvalues --- 0.35595 0.35756 0.35950 0.36248 0.37326 Eigenvalues --- 0.39914 0.40422 0.41428 0.41686 0.42285 Eigenvalues --- 0.43544 0.43922 0.44167 0.45148 0.45225 Eigenvalues --- 0.46162 0.46221 0.46669 0.46740 0.48426 Eigenvalues --- 0.48824 0.49336 0.50858 0.51148 0.51623 Eigenvalues --- 0.53128 0.53195 0.53748 0.54947 0.55943 Eigenvalues --- 0.58859 0.66002 1.22421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-6.43256812D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06408 0.05975 -0.07285 -0.03523 -0.00408 RFO-DIIS coefs: -0.01167 Iteration 1 RMS(Cart)= 0.00128867 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37898 -0.00003 0.00010 -0.00014 -0.00004 3.37894 R2 3.19859 -0.00005 0.00011 -0.00021 -0.00010 3.19849 R3 2.54900 0.00002 -0.00008 0.00009 0.00001 2.54901 R4 2.58885 0.00000 -0.00002 0.00012 0.00009 2.58894 R5 1.82725 -0.00006 0.00005 -0.00016 -0.00011 1.82714 R6 2.67858 0.00001 0.00011 -0.00000 0.00011 2.67869 R7 2.57158 -0.00000 -0.00001 0.00002 0.00001 2.57160 R8 2.49747 0.00009 -0.00006 0.00010 0.00003 2.49750 R9 2.57334 0.00004 0.00002 -0.00000 0.00001 2.57336 R10 2.50361 0.00001 -0.00001 0.00002 0.00001 2.50362 R11 2.55294 -0.00005 0.00005 -0.00007 -0.00002 2.55292 R12 2.72582 0.00005 -0.00005 0.00009 0.00003 2.72586 R13 2.53846 0.00001 -0.00003 0.00006 0.00003 2.53849 R14 2.54010 0.00001 0.00000 0.00000 0.00001 2.54011 R15 2.20856 0.00002 -0.00001 0.00002 0.00001 2.20857 R16 2.04335 0.00000 0.00001 -0.00005 -0.00005 2.04331 R17 2.04142 -0.00002 0.00002 -0.00009 -0.00007 2.04135 R18 2.92958 0.00002 -0.00002 0.00001 -0.00001 2.92957 R19 2.05698 -0.00000 0.00002 -0.00006 -0.00005 2.05693 R20 2.06569 -0.00002 0.00002 -0.00009 -0.00007 2.06562 R21 2.95134 -0.00001 -0.00005 -0.00008 -0.00014 2.95121 R22 2.79006 -0.00006 0.00006 -0.00011 -0.00005 2.79001 R23 2.63821 0.00000 -0.00001 0.00001 -0.00000 2.63821 R24 2.63523 -0.00001 0.00004 -0.00004 0.00000 2.63523 R25 2.62378 0.00001 0.00001 0.00001 0.00002 2.62380 R26 2.04695 -0.00001 0.00002 -0.00007 -0.00005 2.04689 R27 2.63980 -0.00001 0.00005 -0.00003 0.00002 2.63982 R28 2.60232 0.00006 -0.00009 0.00018 0.00009 2.60241 R29 2.05729 -0.00001 0.00001 -0.00005 -0.00004 2.05725 R30 2.58498 0.00002 -0.00008 0.00006 -0.00002 2.58497 R31 2.60976 -0.00003 -0.00000 -0.00004 -0.00004 2.60972 R32 2.05021 -0.00001 -0.00000 -0.00002 -0.00002 2.05019 R33 2.64716 0.00002 -0.00005 0.00008 0.00002 2.64719 R34 2.04388 -0.00001 0.00001 -0.00007 -0.00006 2.04382 R35 2.76954 -0.00001 0.00001 -0.00001 0.00001 2.76955 R36 2.65082 0.00001 -0.00001 0.00002 0.00001 2.65084 R37 2.65189 -0.00002 0.00002 -0.00003 -0.00000 2.65189 R38 2.61641 0.00003 -0.00002 0.00005 0.00002 2.61644 R39 2.05088 -0.00002 0.00003 -0.00010 -0.00007 2.05081 R40 2.65206 -0.00001 0.00001 -0.00001 0.00000 2.65207 R41 2.04937 -0.00002 0.00002 -0.00009 -0.00006 2.04931 R42 2.65293 0.00001 0.00000 0.00002 0.00002 2.65296 R43 2.69254 -0.00001 -0.00001 -0.00003 -0.00003 2.69251 R44 2.61534 0.00002 -0.00002 0.00002 -0.00000 2.61534 R45 2.04979 -0.00002 0.00002 -0.00009 -0.00006 2.04972 R46 2.04935 -0.00001 0.00001 -0.00005 -0.00005 2.04930 A1 1.54863 0.00001 -0.00003 0.00004 0.00001 1.54864 A2 1.89273 0.00001 -0.00008 0.00015 0.00008 1.89281 A3 1.78246 0.00002 0.00001 -0.00002 -0.00001 1.78245 A4 1.77445 0.00008 -0.00001 0.00006 0.00005 1.77450 A5 1.91565 -0.00004 -0.00001 -0.00003 -0.00004 1.91561 A6 2.10372 0.00005 -0.00006 0.00011 0.00005 2.10377 A7 2.25562 -0.00001 0.00006 -0.00004 0.00002 2.25565 A8 1.95396 -0.00002 0.00001 -0.00003 -0.00003 1.95393 A9 2.02235 -0.00007 0.00002 -0.00004 -0.00003 2.02232 A10 2.14666 0.00003 -0.00000 0.00001 0.00001 2.14668 A11 2.11413 0.00004 -0.00001 0.00003 0.00001 2.11414 A12 1.92971 0.00001 0.00000 0.00004 0.00004 1.92975 A13 2.21803 0.00001 -0.00003 0.00007 0.00004 2.21807 A14 2.13544 -0.00002 0.00003 -0.00011 -0.00008 2.13536 A15 1.94546 0.00005 0.00001 0.00003 0.00004 1.94550 A16 1.88123 -0.00002 0.00008 -0.00014 -0.00006 1.88117 A17 1.91218 -0.00001 -0.00006 0.00016 0.00010 1.91228 A18 1.92693 -0.00000 0.00002 -0.00000 0.00002 1.92695 A19 1.88558 -0.00002 -0.00007 0.00004 -0.00003 1.88554 A20 1.91248 0.00000 0.00002 -0.00008 -0.00006 1.91242 A21 1.81932 0.00003 -0.00009 0.00024 0.00015 1.81947 A22 1.94091 0.00001 -0.00004 0.00022 0.00019 1.94109 A23 1.95808 -0.00004 -0.00006 -0.00014 -0.00020 1.95788 A24 1.89841 -0.00001 0.00010 -0.00004 0.00006 1.89848 A25 1.93586 -0.00001 0.00015 -0.00018 -0.00003 1.93583 A26 1.90921 0.00002 -0.00005 -0.00010 -0.00015 1.90907 A27 2.09012 0.00002 0.00003 0.00020 0.00023 2.09035 A28 2.11819 -0.00000 -0.00005 -0.00010 -0.00015 2.11804 A29 2.06834 -0.00002 0.00003 -0.00012 -0.00009 2.06825 A30 2.07990 0.00002 0.00002 0.00001 0.00002 2.07992 A31 2.12409 -0.00001 -0.00000 0.00003 0.00002 2.12411 A32 2.07759 -0.00001 -0.00003 -0.00001 -0.00004 2.07756 A33 2.06802 -0.00001 0.00002 -0.00004 -0.00002 2.06800 A34 2.08712 0.00001 -0.00000 0.00004 0.00004 2.08716 A35 2.12727 -0.00001 -0.00002 -0.00000 -0.00002 2.12725 A36 2.05519 0.00002 -0.00008 0.00016 0.00008 2.05527 A37 2.07457 -0.00002 0.00004 -0.00015 -0.00011 2.07446 A38 2.15259 0.00000 0.00003 -0.00001 0.00002 2.15261 A39 2.11636 -0.00004 0.00018 -0.00037 -0.00019 2.11617 A40 2.06035 -0.00003 0.00004 -0.00025 -0.00020 2.06015 A41 2.10385 -0.00000 0.00008 -0.00007 0.00001 2.10386 A42 2.11722 0.00003 -0.00012 0.00031 0.00019 2.11740 A43 2.23364 -0.00006 -0.00000 -0.00009 -0.00009 2.23354 A44 2.04324 0.00003 0.00001 -0.00002 -0.00000 2.04323 A45 2.00611 0.00003 -0.00001 0.00011 0.00010 2.00620 A46 1.96641 0.00001 0.00000 0.00002 0.00002 1.96643 A47 2.18563 -0.00005 0.00000 -0.00007 -0.00007 2.18556 A48 2.12973 0.00003 -0.00000 0.00005 0.00005 2.12978 A49 1.95148 0.00001 -0.00001 0.00003 0.00003 1.95151 A50 2.09868 -0.00001 0.00004 -0.00003 0.00001 2.09869 A51 2.23298 -0.00000 -0.00003 0.00000 -0.00003 2.23295 A52 2.00411 -0.00001 0.00004 -0.00005 -0.00002 2.00409 A53 2.09664 0.00001 -0.00003 0.00010 0.00007 2.09671 A54 2.18242 -0.00000 -0.00000 -0.00005 -0.00005 2.18237 A55 2.12082 -0.00000 0.00001 -0.00004 -0.00002 2.12080 A56 2.08580 -0.00000 0.00000 -0.00001 -0.00000 2.08580 A57 2.07656 0.00001 -0.00002 0.00004 0.00003 2.07659 A58 2.10781 -0.00001 0.00001 -0.00002 -0.00001 2.10780 A59 2.10274 0.00000 -0.00002 0.00003 0.00001 2.10275 A60 2.07262 0.00000 0.00001 -0.00001 0.00000 2.07262 A61 2.09098 -0.00001 0.00002 -0.00004 -0.00003 2.09095 A62 2.10142 0.00000 0.00000 -0.00000 0.00000 2.10142 A63 2.09079 0.00001 -0.00002 0.00005 0.00003 2.09082 A64 2.09219 0.00001 -0.00003 0.00007 0.00004 2.09223 A65 2.09428 -0.00000 0.00001 -0.00004 -0.00002 2.09426 A66 2.09671 -0.00001 0.00002 -0.00004 -0.00002 2.09669 A67 2.09127 -0.00001 0.00002 -0.00005 -0.00003 2.09124 A68 2.09005 0.00001 -0.00002 0.00005 0.00003 2.09008 A69 2.10187 0.00000 0.00000 -0.00000 -0.00000 2.10187 A70 2.10756 0.00000 -0.00000 -0.00000 -0.00000 2.10756 A71 2.07503 0.00000 -0.00004 0.00006 0.00002 2.07505 A72 2.10059 -0.00001 0.00004 -0.00006 -0.00002 2.10058 A73 3.14126 -0.00002 -0.00007 -0.00018 -0.00025 3.14101 A74 3.14158 0.00001 0.00003 0.00023 0.00025 3.14184 D1 -0.01492 0.00003 -0.00009 0.00109 0.00100 -0.01392 D2 3.07025 0.00002 -0.00013 0.00103 0.00089 3.07115 D3 0.00588 -0.00003 0.00008 -0.00115 -0.00106 0.00482 D4 3.13846 -0.00001 0.00000 -0.00054 -0.00054 3.13793 D5 -2.98200 0.00000 0.00039 0.00034 0.00073 -2.98128 D6 -0.93933 0.00001 0.00043 0.00054 0.00098 -0.93835 D7 1.20529 0.00001 0.00030 0.00048 0.00078 1.20607 D8 0.00333 0.00002 -0.00002 0.00056 0.00054 0.00387 D9 3.13515 -0.00000 -0.00001 -0.00002 -0.00003 3.13512 D10 -0.01231 -0.00001 0.00001 -0.00014 -0.00012 -0.01244 D11 3.13310 -0.00001 -0.00002 -0.00010 -0.00011 3.13299 D12 -0.01402 0.00002 -0.00001 0.00059 0.00058 -0.01344 D13 -3.03061 0.00002 0.00005 0.00027 0.00032 -3.03030 D14 0.00664 -0.00003 0.00002 -0.00072 -0.00070 0.00593 D15 -3.12539 -0.00000 0.00001 -0.00015 -0.00014 -3.12553 D16 0.01753 -0.00001 -0.00000 -0.00029 -0.00030 0.01723 D17 -3.12767 -0.00001 0.00002 -0.00033 -0.00031 -3.12798 D18 3.02003 0.00000 -0.00008 0.00007 -0.00000 3.02002 D19 -0.12517 -0.00000 -0.00005 0.00003 -0.00001 -0.12519 D20 1.72207 0.00000 0.00005 -0.00005 0.00000 1.72207 D21 -0.39511 -0.00001 -0.00003 0.00003 -0.00000 -0.39511 D22 -2.47504 0.00001 -0.00007 0.00012 0.00005 -2.47499 D23 -1.26745 -0.00000 0.00013 -0.00044 -0.00031 -1.26776 D24 2.89856 -0.00001 0.00004 -0.00036 -0.00032 2.89824 D25 0.81862 0.00000 0.00000 -0.00027 -0.00026 0.81836 D26 0.02000 -0.00002 0.00008 -0.00072 -0.00064 0.01936 D27 -3.06723 -0.00001 0.00011 -0.00065 -0.00053 -3.06777 D28 -0.01582 -0.00000 -0.00002 -0.00017 -0.00019 -0.01601 D29 3.13139 0.00001 -0.00000 0.00018 0.00017 3.13157 D30 1.18882 0.00001 -0.00081 0.00021 -0.00060 1.18822 D31 -0.88308 -0.00001 -0.00077 -0.00016 -0.00093 -0.88401 D32 -2.98358 -0.00002 -0.00086 0.00009 -0.00077 -2.98435 D33 -3.00401 0.00001 -0.00069 0.00005 -0.00065 -3.00466 D34 1.20727 -0.00000 -0.00065 -0.00032 -0.00097 1.20630 D35 -0.89323 -0.00001 -0.00074 -0.00007 -0.00081 -0.89404 D36 -0.91295 0.00000 -0.00070 -0.00003 -0.00073 -0.91368 D37 -2.98486 -0.00002 -0.00066 -0.00040 -0.00105 -2.98591 D38 1.19783 -0.00003 -0.00075 -0.00015 -0.00090 1.19694 D39 -0.08786 -0.00001 -0.00034 0.00082 0.00048 -0.08738 D40 -3.10505 -0.00001 -0.00033 0.00092 0.00059 -3.10446 D41 1.90597 0.00003 -0.00041 0.00121 0.00080 1.90677 D42 -1.11122 0.00003 -0.00040 0.00131 0.00091 -1.11031 D43 -2.26032 0.00002 -0.00020 0.00091 0.00071 -2.25961 D44 1.00567 0.00003 -0.00019 0.00102 0.00082 1.00650 D45 0.21044 0.00001 -0.00003 -0.00019 -0.00022 0.21022 D46 -2.95416 0.00000 0.00007 -0.00031 -0.00023 -2.95439 D47 -1.81627 -0.00001 0.00003 -0.00029 -0.00026 -1.81653 D48 1.30232 -0.00001 0.00013 -0.00040 -0.00027 1.30204 D49 2.37284 -0.00000 -0.00016 -0.00007 -0.00023 2.37262 D50 -0.79175 -0.00000 -0.00005 -0.00019 -0.00024 -0.79199 D51 -3.03814 -0.00000 0.00005 -0.00012 -0.00006 -3.03820 D52 0.04197 0.00001 -0.00020 0.00034 0.00014 0.04211 D53 -0.01741 -0.00000 0.00004 -0.00022 -0.00018 -0.01759 D54 3.06270 0.00001 -0.00021 0.00023 0.00002 3.06273 D55 -0.00972 0.00002 0.00004 0.00021 0.00026 -0.00946 D56 3.06826 0.00000 0.00000 0.00016 0.00016 3.06843 D57 -3.02842 0.00002 0.00005 0.00029 0.00034 -3.02808 D58 0.04956 0.00001 0.00001 0.00024 0.00025 0.04981 D59 -3.13806 0.00000 -0.00001 0.00010 0.00009 -3.13797 D60 -0.03882 -0.00000 -0.00006 0.00002 -0.00004 -0.03886 D61 0.06336 -0.00001 0.00023 -0.00034 -0.00011 0.06325 D62 -3.12059 -0.00001 0.00019 -0.00042 -0.00023 -3.12082 D63 -3.12185 0.00000 -0.00003 0.00010 0.00007 -3.12179 D64 0.06225 0.00000 0.00005 0.00005 0.00010 0.06235 D65 0.06255 0.00000 0.00001 0.00018 0.00019 0.06275 D66 -3.03653 0.00000 0.00010 0.00013 0.00023 -3.03630 D67 -0.03009 -0.00000 0.00004 -0.00016 -0.00012 -0.03021 D68 3.06695 -0.00000 -0.00005 -0.00012 -0.00017 3.06678 D69 3.05087 -0.00001 -0.00009 -0.00011 -0.00020 3.05066 D70 -0.02554 -0.00000 -0.00005 -0.00005 -0.00010 -0.02564 D71 0.03616 0.00000 0.00005 -0.00001 0.00003 0.03619 D72 3.11634 -0.00000 0.00000 -0.00009 -0.00008 3.11626 D73 -3.08284 0.00000 -0.00005 0.00010 0.00005 -3.08280 D74 -0.00266 -0.00000 -0.00010 0.00003 -0.00007 -0.00273 D75 0.00418 0.00002 -0.00006 0.00103 0.00097 0.00515 D76 3.13984 0.00002 -0.00007 0.00066 0.00059 3.14043 D77 -3.12754 0.00001 0.00003 0.00036 0.00039 -3.12715 D78 0.00812 -0.00000 0.00002 -0.00001 0.00001 0.00813 D79 -3.10371 0.00001 0.00030 0.00126 0.00156 -3.10214 D80 0.03559 0.00001 0.00030 0.00122 0.00152 0.03711 D81 0.04411 0.00002 0.00031 0.00165 0.00197 0.04608 D82 -3.09977 0.00002 0.00031 0.00161 0.00192 -3.09785 D83 3.14072 -0.00000 0.00001 -0.00003 -0.00001 3.14071 D84 0.00334 0.00000 0.00005 0.00009 0.00014 0.00348 D85 0.00141 0.00000 0.00002 0.00002 0.00003 0.00144 D86 -3.13597 0.00000 0.00005 0.00014 0.00018 -3.13579 D87 -3.14072 -0.00000 -0.00001 0.00000 -0.00001 -3.14073 D88 0.00096 0.00000 -0.00002 0.00004 0.00002 0.00098 D89 -0.00136 -0.00000 -0.00001 -0.00004 -0.00005 -0.00141 D90 3.14032 0.00000 -0.00002 -0.00001 -0.00002 3.14030 D91 -0.00060 0.00000 -0.00001 0.00001 0.00000 -0.00059 D92 -3.14056 0.00000 0.00001 0.00002 0.00003 -3.14054 D93 3.13685 -0.00000 -0.00004 -0.00011 -0.00015 3.13671 D94 -0.00311 -0.00000 -0.00002 -0.00010 -0.00012 -0.00323 D95 -0.00028 -0.00000 -0.00000 -0.00002 -0.00002 -0.00030 D96 -3.14072 -0.00000 -0.00000 -0.00000 -0.00001 -3.14073 D97 3.13970 -0.00000 -0.00002 -0.00003 -0.00005 3.13965 D98 -0.00075 -0.00000 -0.00001 -0.00002 -0.00003 -0.00078 D99 0.00033 -0.00000 0.00001 -0.00000 0.00000 0.00033 D100 -3.14110 -0.00000 0.00001 -0.00002 -0.00001 -3.14111 D101 3.14077 -0.00000 0.00000 -0.00002 -0.00001 3.14076 D102 -0.00066 -0.00000 0.00000 -0.00003 -0.00002 -0.00069 D103 0.00051 0.00000 0.00000 0.00003 0.00003 0.00054 D104 -3.14118 -0.00000 0.00001 -0.00000 0.00001 -3.14117 D105 -3.14125 0.00000 0.00000 0.00004 0.00005 -3.14120 D106 0.00025 0.00000 0.00001 0.00001 0.00002 0.00027 Item Value Threshold Converged? Maximum Force 0.000095 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.005445 0.000006 NO RMS Displacement 0.001289 0.000004 NO Predicted change in Energy=-3.214237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189728 5.354737 7.778432 2 9 0 0.038570 7.361213 1.077462 3 9 0 2.832427 10.168971 4.824735 4 8 0 2.575655 5.935040 5.054712 5 1 0 1.625559 5.755666 5.054486 6 7 0 4.937998 6.176051 1.641210 7 7 0 4.790968 8.220164 2.631385 8 7 0 4.642527 7.224827 3.548807 9 7 0 1.778165 7.734326 8.788971 10 7 0 0.067820 9.104295 16.075292 11 6 0 4.968196 7.530595 1.514096 12 6 0 4.720902 6.023459 2.935917 13 6 0 4.285523 7.532029 4.912211 14 6 0 2.767749 7.335561 5.159342 15 6 0 1.975110 8.099080 4.051322 16 6 0 1.293569 7.380931 3.067044 17 6 0 0.697115 8.068440 2.018534 18 6 0 0.719684 9.463156 1.943171 19 6 0 1.423028 10.146438 2.910096 20 6 0 2.049254 9.486453 3.931578 21 6 0 2.378283 7.853970 6.485751 22 6 0 2.095237 7.134102 7.629798 23 6 0 1.815153 5.509798 9.421733 24 6 0 1.631495 6.848920 9.789636 25 6 0 1.296746 7.312523 11.139063 26 6 0 1.182856 6.418734 12.214198 27 6 0 0.866856 6.873732 13.483104 28 6 0 0.657959 8.244345 13.700703 29 6 0 0.770617 9.147289 12.631641 30 6 0 1.086933 8.681134 11.367507 31 6 0 0.333617 8.717112 15.005076 32 1 0 5.135096 8.029804 0.569594 33 1 0 4.617442 5.092376 3.473772 34 1 0 1.265234 6.298134 3.069330 35 1 0 0.153129 9.955990 1.154950 36 1 0 2.321714 8.931631 6.597482 37 1 0 1.736054 4.631375 10.047717 38 1 0 1.345351 5.355993 12.066126 39 1 0 0.781277 6.177618 14.310223 40 1 0 0.609188 10.206232 12.802173 41 1 0 1.176536 9.370973 10.535576 42 1 0 4.571111 8.564325 5.106105 43 1 0 4.827567 6.868454 5.590940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318225 0.000000 3 F 5.684561 5.452632 0.000000 4 O 2.811466 4.928417 4.247940 0.000000 5 H 2.810499 4.573078 4.581111 0.966880 0.000000 6 N 6.774440 5.072161 5.523737 4.158214 4.774875 7 N 6.439660 5.073240 3.527679 4.000240 4.686682 8 N 5.234805 5.227099 3.684079 2.864133 3.677988 9 N 2.617827 7.914086 4.770129 4.221150 4.229037 10 N 9.348774 15.098811 11.634072 11.738254 11.623168 11 C 7.190003 4.951824 4.741610 4.561360 5.182466 12 C 5.504905 5.212262 4.931454 3.016487 3.760478 13 C 4.165114 5.724604 3.012076 2.343999 3.201736 14 C 3.334277 4.910277 2.853832 1.417501 1.952348 15 C 4.633447 3.624703 2.370150 2.459780 2.572959 16 C 5.206316 2.352414 3.637407 2.772214 2.588751 17 C 6.539763 1.348876 4.104455 4.159169 3.927842 18 C 7.286316 2.373085 3.642152 5.057067 4.924061 19 C 6.873785 3.610089 2.377553 4.864545 4.890635 20 C 5.647043 4.087233 1.370008 3.761791 3.919084 21 C 2.820061 5.913261 2.885212 2.401900 2.649150 22 C 1.788060 6.871286 4.197888 2.880906 2.958533 23 C 1.692569 8.729882 6.623830 4.453096 4.378269 24 C 2.566934 8.871405 6.092226 4.913870 4.859720 25 C 3.990512 10.140078 7.098475 6.368077 6.289197 26 C 4.671392 11.234969 8.449232 7.309726 7.203965 27 C 6.049845 12.442815 9.470450 8.650950 8.536235 28 C 6.765312 12.669245 9.338913 9.152247 9.049135 29 C 6.320678 11.714307 8.138960 8.425352 8.345496 30 C 5.016227 10.427189 6.933128 7.043345 6.978733 31 C 8.183832 13.996569 10.582593 10.572436 10.462003 32 H 8.233985 5.165223 5.290042 5.572706 6.132113 33 H 4.949012 5.644112 5.548261 2.716311 3.448184 34 H 4.890841 2.569510 4.530003 2.406405 2.089247 35 H 8.318039 2.598460 4.548772 6.102854 5.917530 36 H 3.769116 6.176534 2.221366 3.379968 3.598919 37 H 2.424609 9.528848 7.690679 5.228247 5.119433 38 H 4.370045 11.246302 8.821218 7.142049 7.028609 39 H 6.732397 13.306332 10.493455 9.430967 9.303737 40 H 7.160523 12.078434 8.281527 9.062739 8.992619 41 H 4.975797 9.736016 5.999373 6.618387 6.581369 42 H 4.807678 6.182343 2.382662 3.301155 4.070320 43 H 3.746286 6.599151 3.932056 2.495979 3.432046 6 7 8 9 10 6 N 0.000000 7 N 2.276063 0.000000 8 N 2.196853 1.361762 0.000000 9 N 7.968893 6.872328 5.993620 0.000000 10 N 15.512446 14.276851 13.467486 7.608717 0.000000 11 C 1.360831 1.324858 2.083171 7.946169 15.444049 12 C 1.321621 2.218820 1.350948 6.770893 14.275360 13 C 3.600535 2.435400 1.442462 4.621367 12.036421 14 C 4.293216 3.356562 2.474041 3.783186 11.383146 15 C 4.276141 3.155937 2.851657 4.755749 12.215731 16 C 4.094704 3.622970 3.387031 5.753274 13.179035 17 C 4.659249 4.142251 4.315054 6.864337 14.108915 18 C 5.356343 4.312078 4.793420 7.139623 14.151699 19 C 5.452436 3.889888 4.394193 6.364399 13.275732 20 C 4.954735 3.288007 3.462157 5.170851 12.310237 21 C 5.730370 4.561939 3.761418 2.383123 9.942879 22 C 6.697936 5.781923 4.811591 1.343311 8.906091 23 C 8.410267 7.893693 6.739928 2.313067 7.761665 24 C 8.819442 7.943749 6.939421 1.344168 6.858664 25 C 10.235209 9.241969 8.295416 2.435696 5.393243 26 C 11.222659 10.396823 9.365261 3.717170 4.833590 27 C 12.541588 11.617717 10.633401 4.858600 3.511882 28 C 12.962560 11.815759 10.953410 5.063605 2.593541 29 C 12.123733 10.817944 10.059097 4.216365 3.514898 30 C 10.756719 9.500116 8.711782 2.832507 4.835380 31 C 14.361415 13.161427 12.330439 6.456977 1.168727 32 H 2.150258 2.098962 3.125111 8.883380 16.348043 33 H 2.152996 3.243885 2.133919 6.579721 13.985452 34 H 3.942541 4.039406 3.534793 5.919463 13.359020 35 H 6.117137 5.167446 5.774469 8.115098 14.944875 36 H 6.245222 4.725815 4.194493 2.555701 9.743652 37 H 9.127313 8.787144 7.576900 3.348809 7.689063 38 H 11.057056 10.444621 9.322480 4.072290 5.635182 39 H 13.333501 12.515786 11.481027 5.822487 3.491408 40 H 12.631234 11.174824 10.525274 4.856194 3.495805 41 H 10.171818 8.767253 8.089127 2.468036 5.655867 42 H 4.224212 2.508192 2.055367 4.696056 11.869889 43 H 4.011482 3.253833 2.081238 4.502887 11.729272 11 12 13 14 15 11 C 0.000000 12 C 2.086669 0.000000 13 C 3.466010 2.524099 0.000000 14 C 4.262373 3.237288 1.550262 0.000000 15 C 3.964751 3.618246 2.529958 1.561712 0.000000 16 C 3.992108 3.688703 3.518417 2.559877 1.396079 17 C 4.334266 4.605909 4.640881 3.832664 2.401341 18 C 4.687083 5.369060 5.025899 4.366347 2.807329 19 C 4.621651 5.279734 4.363196 3.842968 2.408083 20 C 4.264953 4.485685 3.127670 2.578755 1.394504 21 C 5.615120 4.630330 2.493440 1.476412 2.479733 22 C 6.768523 5.491827 3.512973 2.568270 3.708249 23 C 8.749629 7.125519 5.525209 4.733796 5.964167 24 C 8.948900 7.563020 5.594620 4.792444 5.882960 25 C 10.303741 8.982100 6.910474 6.158039 7.163444 26 C 11.404263 9.937832 8.011553 7.288584 8.371606 27 C 12.669239 11.261429 9.250992 8.550538 9.575397 28 C 12.946079 11.718381 9.534370 8.844883 9.739946 29 C 11.993047 10.925663 8.634421 7.943938 8.727624 30 C 10.652588 9.558277 7.295359 6.570922 7.392849 31 C 14.314108 13.121304 10.903573 10.235827 11.093295 32 H 1.081272 3.129930 4.452850 5.210767 4.702418 33 H 3.147741 1.080235 2.851523 3.360713 4.044225 34 H 4.201147 3.469133 3.747113 2.775240 2.170631 35 H 5.403369 6.284998 6.088455 5.453260 3.893161 36 H 5.899794 5.255532 2.942035 2.194227 2.701149 37 H 9.574701 7.837404 6.425497 5.680953 6.931009 38 H 11.366584 9.757077 8.034814 7.324314 8.494599 39 H 13.531508 12.038241 10.121107 9.435335 10.505347 40 H 12.392766 11.478013 9.105949 8.444703 9.104023 41 H 9.957448 9.029020 6.683543 5.964793 6.655899 42 H 3.758830 3.344870 1.088481 2.182844 2.840465 43 H 4.132658 2.788286 1.093076 2.155764 3.467186 16 17 18 19 20 16 C 0.000000 17 C 1.388453 0.000000 18 C 2.434769 1.396933 0.000000 19 C 2.772980 2.374849 1.377138 0.000000 20 C 2.398271 2.738390 2.392083 1.367905 0.000000 21 C 3.617724 4.777903 5.096613 4.353531 3.049108 22 C 4.639215 5.857818 6.297172 5.639293 4.383208 23 C 6.644942 7.912270 8.529829 8.003350 6.783096 24 C 6.752071 7.921510 8.320616 7.631851 6.438008 25 C 8.072309 9.171425 9.461642 8.704190 7.565718 26 C 9.198288 10.339683 10.722735 10.025955 8.874871 27 C 10.437128 11.527902 11.827800 11.081897 9.972765 28 C 10.687571 11.683560 11.820697 10.983647 9.945569 29 C 9.740380 10.668054 10.693258 9.794508 8.800059 30 C 8.404219 9.377135 9.463855 8.589987 7.541064 31 C 12.050871 13.007813 13.088888 12.227769 11.231993 32 H 4.627702 4.668682 4.841185 4.872118 4.790322 33 H 4.055988 5.132606 6.053014 6.005460 5.110097 34 H 1.083170 2.135630 3.403414 3.854828 3.394634 35 H 3.404062 2.145820 1.088652 2.174730 3.394910 36 H 3.990707 4.934692 4.950922 3.984998 2.736623 37 H 7.515693 8.795487 9.490142 9.025494 7.815180 38 H 9.224235 10.427449 10.942325 10.333793 9.150249 39 H 11.318988 12.436556 12.796193 12.088271 10.966879 40 H 10.159893 10.993851 10.884958 9.925679 9.015505 41 H 7.730002 8.629394 8.605036 7.668771 6.662414 42 H 4.037384 4.978639 5.064143 4.151622 2.930802 43 H 4.372851 5.591305 6.075640 5.433506 4.162503 21 22 23 24 25 21 C 0.000000 22 C 1.381003 0.000000 23 C 3.798980 2.434715 0.000000 24 C 3.533196 2.227394 1.400832 0.000000 25 C 4.807931 3.603382 2.543185 1.465585 0.000000 26 C 6.025284 4.728732 3.003968 2.502966 1.402763 27 C 7.225526 5.986477 4.387975 3.771869 2.423195 28 C 7.427479 6.336742 5.208304 4.265141 2.799704 29 C 6.482995 5.552114 4.962450 3.755077 2.423008 30 C 5.116964 4.168987 3.791268 2.478554 1.403319 31 C 8.803668 7.746222 6.607234 5.689942 4.224517 32 H 6.529307 7.738831 9.784314 9.933724 11.267701 33 H 4.659642 5.272828 6.588270 7.203573 8.643655 34 H 3.915538 4.710162 6.424711 6.752779 8.133301 35 H 6.147133 7.325197 9.532610 9.295013 10.391261 36 H 1.084913 2.085205 4.465640 3.873491 4.929303 37 H 4.846151 3.498426 1.081545 2.234960 2.927897 38 H 6.200598 4.837872 2.690202 2.737356 2.165599 39 H 8.159838 6.875277 5.041054 4.648573 3.407341 40 H 6.968502 6.196756 5.910856 4.625153 3.407671 41 H 4.488494 3.780364 4.069048 2.669114 2.148456 42 H 2.686358 3.813727 5.962389 5.789595 6.977467 43 H 2.787638 3.419523 5.059205 5.276770 6.591325 26 27 28 29 30 26 C 0.000000 27 C 1.384558 0.000000 28 C 2.412068 1.403413 0.000000 29 C 2.790916 2.429674 1.403885 0.000000 30 C 2.417548 2.791216 2.412179 1.383977 0.000000 31 C 3.713859 2.449244 1.424814 2.451370 3.714928 32 H 12.402118 13.649656 13.875042 12.875963 11.550185 33 H 9.484232 10.836367 11.410633 10.728791 9.362410 34 H 9.146034 10.437275 10.825092 9.990001 8.635405 35 H 11.656736 12.727652 12.672037 11.521707 10.334098 36 H 6.257727 7.332350 7.327769 6.234059 4.933617 37 H 2.862572 4.193513 5.249776 5.291711 4.308567 38 H 1.085241 2.130802 3.389237 3.876087 3.407552 39 H 2.147726 1.084446 2.158259 3.411260 3.875641 40 H 3.875558 3.411103 2.158410 1.084667 2.147658 41 H 3.396105 3.875570 3.399447 2.146694 1.084443 42 H 8.161422 9.314168 9.448929 8.450875 7.166469 43 H 7.573223 8.830261 9.222091 8.439396 7.116662 31 32 33 34 35 31 C 0.000000 32 H 15.228583 0.000000 33 H 12.824229 4.163016 0.000000 34 H 12.213984 4.921706 3.585349 0.000000 35 H 13.906595 5.373344 6.997269 4.275692 0.000000 36 H 8.642117 6.712960 5.455988 4.527617 5.947540 37 H 6.575370 10.627211 7.192473 7.190107 10.485156 38 H 4.578008 12.396841 9.198077 9.046347 11.901056 39 H 2.670627 14.532420 11.546540 11.251952 13.701529 40 H 2.673238 13.223338 11.368232 10.508657 11.658834 41 H 4.595049 10.806930 8.945128 8.074345 9.454404 42 H 10.768905 4.602578 3.836808 4.495876 6.088261 43 H 10.594295 5.163063 2.771463 4.401591 7.145716 36 37 38 39 40 36 H 0.000000 37 H 5.544305 0.000000 38 H 6.606402 2.179838 0.000000 39 H 8.333302 4.633727 2.455448 0.000000 40 H 6.561673 6.319485 4.960698 4.305062 0.000000 41 H 4.124687 4.797381 4.300134 4.960011 2.481331 42 H 2.723766 6.922801 8.315095 10.235966 8.810343 43 H 3.398400 5.867269 7.506091 9.637200 8.996520 41 42 43 41 H 0.000000 42 H 6.453911 0.000000 43 H 6.636419 1.782362 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): 0.3452623 0.0570137 0.0542907 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 2809.5854969190 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= -0.001462 0.000778 -0.000383 Rot= 1.000000 -0.000013 -0.000000 0.000056 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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2160 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2559 373. Error on total polarization charges = 0.00827 SCF Done: E(RM06L) = -1754.61234580 A.U. after 10 cycles NFock= 10 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 -0.000040965 0.000018302 0.000021066 2 9 0.000000217 -0.000013135 -0.000016181 3 9 -0.000014435 0.000008815 -0.000010497 4 8 -0.000002056 0.000024808 -0.000006207 5 1 0.000006814 0.000004791 -0.000001703 6 7 -0.000014960 0.000023877 -0.000030185 7 7 -0.000033585 -0.000051781 -0.000025558 8 7 0.000026637 -0.000021583 0.000016067 9 7 0.000008291 0.000005135 0.000004142 10 7 -0.000009304 0.000004287 0.000003396 11 6 0.000049545 0.000036801 -0.000045725 12 6 -0.000011870 0.000017335 0.000063246 13 6 -0.000014672 -0.000019479 0.000027041 14 6 -0.000010459 -0.000002327 0.000008128 15 6 0.000017031 -0.000019145 0.000013544 16 6 0.000008972 0.000016049 0.000000521 17 6 -0.000002083 0.000023921 0.000009279 18 6 0.000002465 -0.000044472 -0.000002283 19 6 0.000006696 0.000049848 0.000003468 20 6 0.000005930 -0.000022290 0.000002291 21 6 0.000005222 -0.000022420 -0.000019943 22 6 0.000018439 -0.000019888 0.000008237 23 6 0.000035827 -0.000001774 -0.000038053 24 6 -0.000027249 0.000015206 0.000024009 25 6 -0.000009153 0.000015811 -0.000002403 26 6 0.000012554 -0.000001919 -0.000020515 27 6 -0.000010437 0.000021100 0.000017790 28 6 -0.000001466 -0.000009986 -0.000016125 29 6 -0.000005670 0.000010460 0.000018075 30 6 -0.000003061 -0.000036434 -0.000021545 31 6 0.000005994 0.000004726 0.000004376 32 1 0.000006667 0.000002253 -0.000015372 33 1 0.000000337 -0.000005030 0.000015875 34 1 -0.000008185 -0.000012551 0.000006338 35 1 -0.000005717 -0.000002258 -0.000005776 36 1 0.000002433 0.000006879 0.000004651 37 1 -0.000006190 -0.000006325 0.000004353 38 1 0.000004897 -0.000004273 -0.000000650 39 1 -0.000003092 0.000000177 0.000002595 40 1 -0.000004072 0.000003679 -0.000000660 41 1 -0.000001426 0.000010094 -0.000005907 42 1 0.000008693 -0.000004564 0.000001221 43 1 0.000006446 -0.000002722 0.000005577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063246 RMS 0.000018172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069608 RMS 0.000013097 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= -3.11D-07 DEPred=-3.21D-07 R= 9.66D-01 Trust test= 9.66D-01 RLast= 5.73D-03 DXMaxT set to 3.53D-01 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00434 0.00578 0.00991 0.01102 0.01177 Eigenvalues --- 0.01354 0.01537 0.01566 0.01676 0.01749 Eigenvalues --- 0.01780 0.01800 0.01827 0.01997 0.02044 Eigenvalues --- 0.02048 0.02115 0.02123 0.02128 0.02150 Eigenvalues --- 0.02155 0.02170 0.02172 0.02189 0.02205 Eigenvalues --- 0.02213 0.02215 0.02262 0.02294 0.02316 Eigenvalues --- 0.02360 0.02448 0.02472 0.02482 0.03446 Eigenvalues --- 0.04004 0.05074 0.05486 0.06978 0.07095 Eigenvalues --- 0.07993 0.08438 0.09324 0.12561 0.14035 Eigenvalues --- 0.15792 0.15919 0.15984 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16012 0.16013 0.16103 Eigenvalues --- 0.16504 0.17377 0.20808 0.22048 0.22612 Eigenvalues --- 0.22918 0.23079 0.23452 0.23619 0.23661 Eigenvalues --- 0.23742 0.24012 0.24885 0.24918 0.24979 Eigenvalues --- 0.24997 0.25125 0.25258 0.25783 0.26102 Eigenvalues --- 0.26462 0.26780 0.28194 0.32638 0.33165 Eigenvalues --- 0.34222 0.34391 0.34834 0.34871 0.35049 Eigenvalues --- 0.35136 0.35155 0.35219 0.35281 0.35436 Eigenvalues --- 0.35595 0.35689 0.36176 0.37172 0.37479 Eigenvalues --- 0.40154 0.41079 0.41479 0.41839 0.42291 Eigenvalues --- 0.43570 0.44040 0.44386 0.45125 0.45488 Eigenvalues --- 0.46163 0.46412 0.46669 0.46908 0.48361 Eigenvalues --- 0.48848 0.49296 0.50849 0.51151 0.51648 Eigenvalues --- 0.53129 0.53362 0.53780 0.55028 0.55946 Eigenvalues --- 0.58907 0.66462 1.22380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.65470059D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72716 -0.17131 -0.40151 -0.12822 -0.02305 RFO-DIIS coefs: 0.00195 -0.00500 Iteration 1 RMS(Cart)= 0.00152198 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37894 -0.00002 0.00021 -0.00025 -0.00004 3.37890 R2 3.19849 -0.00003 0.00010 -0.00021 -0.00011 3.19838 R3 2.54901 0.00002 -0.00018 0.00017 -0.00000 2.54900 R4 2.58894 -0.00001 -0.00010 0.00020 0.00010 2.58904 R5 1.82714 -0.00001 -0.00016 0.00007 -0.00009 1.82705 R6 2.67869 -0.00003 0.00045 -0.00036 0.00009 2.67877 R7 2.57160 0.00000 0.00006 -0.00004 0.00002 2.57162 R8 2.49750 0.00007 -0.00018 0.00023 0.00006 2.49756 R9 2.57336 0.00003 -0.00001 0.00005 0.00004 2.57339 R10 2.50362 0.00000 -0.00004 0.00005 0.00000 2.50362 R11 2.55292 -0.00004 0.00010 -0.00014 -0.00004 2.55288 R12 2.72586 0.00003 -0.00012 0.00017 0.00004 2.72590 R13 2.53849 0.00001 -0.00008 0.00011 0.00003 2.53852 R14 2.54011 0.00000 0.00010 -0.00009 0.00000 2.54011 R15 2.20857 0.00001 0.00002 -0.00000 0.00001 2.20859 R16 2.04331 0.00002 -0.00015 0.00014 -0.00002 2.04329 R17 2.04135 0.00001 -0.00015 0.00011 -0.00004 2.04131 R18 2.92957 0.00001 -0.00020 0.00018 -0.00002 2.92955 R19 2.05693 -0.00000 -0.00011 0.00006 -0.00005 2.05688 R20 2.06562 0.00001 -0.00014 0.00009 -0.00004 2.06557 R21 2.95121 -0.00000 -0.00006 -0.00009 -0.00015 2.95105 R22 2.79001 -0.00001 0.00007 -0.00006 0.00000 2.79002 R23 2.63821 -0.00000 -0.00005 0.00004 -0.00002 2.63819 R24 2.63523 0.00002 0.00020 -0.00012 0.00008 2.63531 R25 2.62380 -0.00000 0.00005 -0.00003 0.00001 2.62381 R26 2.04689 0.00001 -0.00010 0.00008 -0.00001 2.04688 R27 2.63982 -0.00002 0.00020 -0.00020 -0.00000 2.63982 R28 2.60241 0.00003 -0.00013 0.00022 0.00009 2.60250 R29 2.05725 0.00001 -0.00011 0.00009 -0.00002 2.05723 R30 2.58497 0.00002 -0.00021 0.00019 -0.00002 2.58495 R31 2.60972 0.00001 0.00002 -0.00005 -0.00002 2.60969 R32 2.05019 0.00001 -0.00010 0.00009 -0.00002 2.05017 R33 2.64719 0.00001 -0.00013 0.00016 0.00002 2.64721 R34 2.04382 0.00001 -0.00013 0.00010 -0.00003 2.04379 R35 2.76955 -0.00002 0.00007 -0.00008 -0.00001 2.76954 R36 2.65084 -0.00000 0.00003 -0.00003 0.00000 2.65084 R37 2.65189 -0.00002 0.00008 -0.00010 -0.00002 2.65187 R38 2.61644 0.00002 -0.00005 0.00009 0.00004 2.61647 R39 2.05081 0.00001 -0.00013 0.00009 -0.00004 2.05077 R40 2.65207 -0.00001 0.00005 -0.00006 -0.00000 2.65206 R41 2.04931 0.00000 -0.00012 0.00007 -0.00004 2.04926 R42 2.65296 -0.00000 0.00005 -0.00003 0.00002 2.65298 R43 2.69251 0.00001 -0.00011 0.00009 -0.00002 2.69249 R44 2.61534 0.00002 -0.00008 0.00010 0.00001 2.61535 R45 2.04972 0.00000 -0.00010 0.00006 -0.00004 2.04968 R46 2.04930 0.00001 -0.00012 0.00010 -0.00002 2.04928 A1 1.54864 0.00001 -0.00004 0.00005 0.00001 1.54865 A2 1.89281 -0.00001 0.00008 -0.00006 0.00001 1.89282 A3 1.78245 0.00002 -0.00021 0.00024 0.00004 1.78249 A4 1.77450 0.00005 -0.00030 0.00040 0.00010 1.77461 A5 1.91561 -0.00002 0.00012 -0.00019 -0.00007 1.91555 A6 2.10377 0.00003 -0.00023 0.00029 0.00006 2.10383 A7 2.25565 -0.00001 0.00010 -0.00008 0.00001 2.25566 A8 1.95393 -0.00001 -0.00000 -0.00002 -0.00003 1.95391 A9 2.02232 -0.00005 0.00033 -0.00043 -0.00010 2.02222 A10 2.14668 0.00002 -0.00013 0.00017 0.00004 2.14672 A11 2.11414 0.00003 -0.00020 0.00026 0.00006 2.11420 A12 1.92975 -0.00000 0.00005 -0.00003 0.00002 1.92977 A13 2.21807 0.00001 -0.00002 0.00008 0.00006 2.21813 A14 2.13536 -0.00001 -0.00003 -0.00005 -0.00008 2.13528 A15 1.94550 0.00001 -0.00017 0.00018 0.00001 1.94551 A16 1.88117 -0.00001 0.00009 -0.00014 -0.00005 1.88112 A17 1.91228 -0.00000 0.00015 -0.00007 0.00007 1.91235 A18 1.92695 0.00000 0.00008 -0.00003 0.00005 1.92700 A19 1.88554 -0.00000 -0.00008 0.00006 -0.00002 1.88553 A20 1.91242 -0.00000 -0.00007 -0.00000 -0.00007 1.91235 A21 1.81947 -0.00000 -0.00013 0.00012 -0.00002 1.81946 A22 1.94109 -0.00002 0.00014 -0.00019 -0.00005 1.94105 A23 1.95788 0.00001 -0.00016 -0.00003 -0.00020 1.95768 A24 1.89848 0.00002 0.00014 0.00011 0.00025 1.89873 A25 1.93583 -0.00001 0.00020 -0.00014 0.00007 1.93590 A26 1.90907 0.00001 -0.00016 0.00013 -0.00004 1.90903 A27 2.09035 -0.00004 0.00021 -0.00016 0.00006 2.09041 A28 2.11804 0.00005 -0.00019 0.00028 0.00009 2.11813 A29 2.06825 -0.00001 -0.00005 -0.00007 -0.00013 2.06812 A30 2.07992 0.00001 0.00014 -0.00009 0.00005 2.07998 A31 2.12411 -0.00001 -0.00005 0.00006 0.00001 2.12412 A32 2.07756 -0.00001 -0.00009 0.00003 -0.00006 2.07750 A33 2.06800 -0.00000 0.00001 -0.00003 -0.00002 2.06798 A34 2.08716 0.00000 0.00011 -0.00007 0.00004 2.08721 A35 2.12725 0.00000 -0.00013 0.00010 -0.00003 2.12722 A36 2.05527 0.00001 -0.00013 0.00022 0.00009 2.05536 A37 2.07446 -0.00001 -0.00000 -0.00012 -0.00013 2.07433 A38 2.15261 -0.00000 0.00013 -0.00010 0.00003 2.15264 A39 2.11617 -0.00002 0.00031 -0.00050 -0.00019 2.11598 A40 2.06015 0.00002 0.00001 -0.00011 -0.00009 2.06005 A41 2.10386 -0.00002 0.00014 -0.00023 -0.00009 2.10377 A42 2.11740 0.00001 -0.00017 0.00036 0.00019 2.11759 A43 2.23354 0.00000 0.00011 -0.00014 -0.00003 2.23352 A44 2.04323 0.00000 -0.00003 0.00002 -0.00001 2.04322 A45 2.00620 -0.00001 -0.00007 0.00011 0.00004 2.00624 A46 1.96643 0.00000 -0.00002 0.00003 0.00001 1.96644 A47 2.18556 -0.00000 0.00005 -0.00007 -0.00002 2.18553 A48 2.12978 0.00000 -0.00003 0.00006 0.00003 2.12980 A49 1.95151 0.00001 0.00001 0.00002 0.00003 1.95153 A50 2.09869 -0.00000 0.00006 -0.00003 0.00003 2.09872 A51 2.23295 -0.00000 -0.00007 0.00001 -0.00006 2.23289 A52 2.00409 -0.00001 0.00005 -0.00007 -0.00002 2.00407 A53 2.09671 0.00001 0.00004 0.00003 0.00008 2.09679 A54 2.18237 0.00000 -0.00009 0.00004 -0.00005 2.18231 A55 2.12080 -0.00000 -0.00006 0.00003 -0.00004 2.12076 A56 2.08580 -0.00000 0.00005 -0.00005 0.00000 2.08580 A57 2.07659 0.00001 0.00001 0.00002 0.00004 2.07662 A58 2.10780 -0.00000 0.00000 -0.00002 -0.00002 2.10778 A59 2.10275 0.00000 -0.00000 0.00001 0.00000 2.10276 A60 2.07262 0.00000 -0.00000 0.00002 0.00002 2.07264 A61 2.09095 -0.00000 -0.00004 0.00002 -0.00002 2.09093 A62 2.10142 0.00000 -0.00001 0.00001 0.00000 2.10142 A63 2.09082 0.00000 0.00005 -0.00003 0.00002 2.09084 A64 2.09223 0.00000 0.00005 -0.00001 0.00004 2.09227 A65 2.09426 -0.00000 -0.00004 0.00002 -0.00003 2.09423 A66 2.09669 -0.00000 -0.00001 -0.00000 -0.00001 2.09668 A67 2.09124 -0.00000 -0.00003 0.00000 -0.00003 2.09122 A68 2.09008 0.00000 0.00004 -0.00002 0.00002 2.09009 A69 2.10187 0.00000 -0.00001 0.00002 0.00001 2.10187 A70 2.10756 0.00000 -0.00000 -0.00000 -0.00000 2.10755 A71 2.07505 0.00000 -0.00002 0.00004 0.00002 2.07507 A72 2.10058 -0.00000 0.00002 -0.00003 -0.00001 2.10056 A73 3.14101 -0.00000 -0.00004 0.00001 -0.00003 3.14098 A74 3.14184 -0.00001 0.00009 -0.00037 -0.00029 3.14155 D1 -0.01392 -0.00002 -0.00005 -0.00030 -0.00034 -0.01427 D2 3.07115 -0.00001 -0.00011 -0.00004 -0.00015 3.07099 D3 0.00482 0.00002 -0.00011 0.00043 0.00032 0.00513 D4 3.13793 0.00000 -0.00021 -0.00005 -0.00026 3.13767 D5 -2.98128 -0.00001 0.00142 -0.00041 0.00100 -2.98027 D6 -0.93835 0.00001 0.00157 -0.00031 0.00126 -0.93709 D7 1.20607 0.00000 0.00134 -0.00031 0.00103 1.20710 D8 0.00387 -0.00002 0.00010 -0.00040 -0.00030 0.00357 D9 3.13512 -0.00000 0.00010 -0.00006 0.00004 3.13516 D10 -0.01244 0.00001 -0.00002 0.00014 0.00011 -0.01232 D11 3.13299 0.00001 0.00012 0.00008 0.00020 3.13318 D12 -0.01344 -0.00001 0.00011 -0.00035 -0.00025 -0.01369 D13 -3.03030 -0.00001 0.00016 -0.00044 -0.00028 -3.03058 D14 0.00593 0.00002 -0.00013 0.00047 0.00034 0.00628 D15 -3.12553 0.00000 -0.00013 0.00014 0.00001 -3.12552 D16 0.01723 0.00000 -0.00005 0.00014 0.00008 0.01731 D17 -3.12798 0.00000 -0.00019 0.00020 0.00001 -3.12797 D18 3.02002 0.00000 -0.00014 0.00027 0.00013 3.02015 D19 -0.12519 0.00000 -0.00028 0.00033 0.00005 -0.12514 D20 1.72207 -0.00000 -0.00022 0.00009 -0.00013 1.72194 D21 -0.39511 -0.00001 -0.00027 0.00010 -0.00017 -0.39528 D22 -2.47499 0.00000 -0.00033 0.00023 -0.00010 -2.47509 D23 -1.26776 0.00000 -0.00015 -0.00002 -0.00017 -1.26793 D24 2.89824 -0.00000 -0.00021 -0.00001 -0.00021 2.89803 D25 0.81836 0.00001 -0.00026 0.00012 -0.00014 0.81822 D26 0.01936 0.00001 0.00019 0.00008 0.00027 0.01964 D27 -3.06777 0.00000 0.00025 -0.00016 0.00009 -3.06768 D28 -0.01601 0.00000 -0.00028 0.00026 -0.00003 -0.01603 D29 3.13157 -0.00000 -0.00014 0.00013 -0.00002 3.13155 D30 1.18822 -0.00000 0.00016 0.00003 0.00018 1.18840 D31 -0.88401 0.00001 -0.00000 0.00013 0.00013 -0.88388 D32 -2.98435 -0.00000 -0.00001 -0.00001 -0.00003 -2.98438 D33 -3.00466 -0.00000 0.00022 -0.00005 0.00017 -3.00449 D34 1.20630 0.00001 0.00006 0.00006 0.00012 1.20642 D35 -0.89404 -0.00000 0.00005 -0.00009 -0.00004 -0.89408 D36 -0.91368 -0.00001 0.00013 -0.00003 0.00010 -0.91358 D37 -2.98591 0.00001 -0.00003 0.00007 0.00004 -2.98587 D38 1.19694 -0.00001 -0.00004 -0.00007 -0.00011 1.19682 D39 -0.08738 0.00000 0.00005 -0.00003 0.00003 -0.08735 D40 -3.10446 -0.00000 0.00035 -0.00047 -0.00012 -3.10458 D41 1.90677 -0.00000 0.00005 0.00007 0.00013 1.90690 D42 -1.11031 -0.00001 0.00035 -0.00037 -0.00002 -1.11033 D43 -2.25961 0.00000 0.00029 0.00005 0.00034 -2.25927 D44 1.00650 0.00000 0.00059 -0.00039 0.00019 1.00669 D45 0.21022 0.00000 -0.00016 -0.00028 -0.00044 0.20978 D46 -2.95439 -0.00000 -0.00014 -0.00036 -0.00049 -2.95488 D47 -1.81653 0.00001 -0.00002 -0.00032 -0.00034 -1.81687 D48 1.30204 0.00001 0.00000 -0.00040 -0.00039 1.30165 D49 2.37262 -0.00002 -0.00021 -0.00045 -0.00067 2.37195 D50 -0.79199 -0.00002 -0.00019 -0.00053 -0.00072 -0.79271 D51 -3.03820 -0.00001 -0.00010 -0.00008 -0.00018 -3.03839 D52 0.04211 -0.00000 -0.00008 0.00008 0.00000 0.04211 D53 -0.01759 0.00000 -0.00040 0.00038 -0.00003 -0.01761 D54 3.06273 0.00001 -0.00038 0.00054 0.00016 3.06288 D55 -0.00946 -0.00000 0.00046 -0.00030 0.00016 -0.00930 D56 3.06843 0.00000 0.00025 0.00007 0.00033 3.06875 D57 -3.02808 -0.00001 0.00074 -0.00073 0.00001 -3.02807 D58 0.04981 -0.00000 0.00053 -0.00036 0.00017 0.04998 D59 -3.13797 -0.00000 0.00025 -0.00028 -0.00004 -3.13801 D60 -0.03886 -0.00000 -0.00008 -0.00005 -0.00012 -0.03899 D61 0.06325 -0.00001 0.00023 -0.00045 -0.00022 0.06303 D62 -3.12082 -0.00001 -0.00009 -0.00021 -0.00031 -3.12113 D63 -3.12179 0.00000 0.00010 -0.00005 0.00005 -3.12173 D64 0.06235 0.00000 0.00020 0.00003 0.00023 0.06258 D65 0.06275 -0.00000 0.00043 -0.00029 0.00014 0.06289 D66 -3.03630 0.00000 0.00053 -0.00021 0.00032 -3.03598 D67 -0.03021 0.00000 -0.00031 0.00030 -0.00000 -0.03021 D68 3.06678 -0.00000 -0.00042 0.00023 -0.00019 3.06659 D69 3.05066 0.00001 -0.00039 0.00040 0.00001 3.05067 D70 -0.02564 -0.00000 -0.00017 0.00001 -0.00016 -0.02580 D71 0.03619 -0.00001 -0.00004 -0.00028 -0.00032 0.03587 D72 3.11626 -0.00000 -0.00011 -0.00001 -0.00011 3.11614 D73 -3.08280 -0.00001 -0.00005 -0.00021 -0.00027 -3.08306 D74 -0.00273 0.00000 -0.00013 0.00007 -0.00006 -0.00279 D75 0.00515 -0.00002 0.00025 -0.00049 -0.00024 0.00491 D76 3.14043 -0.00001 0.00010 -0.00035 -0.00025 3.14018 D77 -3.12715 0.00000 0.00036 0.00003 0.00039 -3.12676 D78 0.00813 0.00001 0.00021 0.00017 0.00038 0.00851 D79 -3.10214 0.00002 0.00220 0.00068 0.00289 -3.09926 D80 0.03711 0.00002 0.00210 0.00069 0.00279 0.03990 D81 0.04608 0.00001 0.00236 0.00054 0.00290 0.04898 D82 -3.09785 0.00001 0.00226 0.00055 0.00280 -3.09505 D83 3.14071 -0.00000 -0.00002 0.00001 -0.00001 3.14070 D84 0.00348 0.00000 0.00019 0.00004 0.00023 0.00371 D85 0.00144 0.00000 0.00008 0.00000 0.00008 0.00152 D86 -3.13579 0.00000 0.00029 0.00003 0.00032 -3.13546 D87 -3.14073 0.00000 0.00002 -0.00002 0.00000 -3.14073 D88 0.00098 0.00000 0.00003 0.00002 0.00004 0.00103 D89 -0.00141 -0.00000 -0.00008 -0.00001 -0.00009 -0.00151 D90 3.14030 -0.00000 -0.00007 0.00002 -0.00005 3.14025 D91 -0.00059 -0.00000 -0.00003 -0.00000 -0.00003 -0.00063 D92 -3.14054 0.00000 0.00003 0.00001 0.00005 -3.14049 D93 3.13671 -0.00000 -0.00023 -0.00003 -0.00027 3.13644 D94 -0.00323 -0.00000 -0.00017 -0.00002 -0.00019 -0.00342 D95 -0.00030 0.00000 -0.00002 0.00001 -0.00001 -0.00031 D96 -3.14073 0.00000 0.00002 0.00002 0.00004 -3.14069 D97 3.13965 -0.00000 -0.00008 -0.00001 -0.00009 3.13956 D98 -0.00078 -0.00000 -0.00004 0.00000 -0.00004 -0.00082 D99 0.00033 -0.00000 0.00002 -0.00002 0.00000 0.00033 D100 -3.14111 -0.00000 0.00001 -0.00003 -0.00002 -3.14113 D101 3.14076 -0.00000 -0.00002 -0.00002 -0.00005 3.14071 D102 -0.00069 -0.00000 -0.00003 -0.00004 -0.00007 -0.00076 D103 0.00054 0.00000 0.00003 0.00002 0.00005 0.00059 D104 -3.14117 -0.00000 0.00002 -0.00002 0.00001 -3.14116 D105 -3.14120 0.00000 0.00004 0.00003 0.00007 -3.14113 D106 0.00027 0.00000 0.00003 0.00000 0.00003 0.00030 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.008805 0.000006 NO RMS Displacement 0.001522 0.000004 NO Predicted change in Energy=-1.812405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187748 5.355003 7.777811 2 9 0 0.037807 7.361748 1.078267 3 9 0 2.833675 10.169142 4.824276 4 8 0 2.575442 5.935284 5.054943 5 1 0 1.625310 5.756369 5.053805 6 7 0 4.938148 6.175296 1.641215 7 7 0 4.791634 8.219434 2.631277 8 7 0 4.642856 7.224208 3.548795 9 7 0 1.778296 7.734722 8.788895 10 7 0 0.068193 9.103740 16.075520 11 6 0 4.968990 7.529829 1.514029 12 6 0 4.720871 6.022825 2.935938 13 6 0 4.285966 7.531566 4.912217 14 6 0 2.768114 7.335790 5.159340 15 6 0 1.975535 8.099363 4.051430 16 6 0 1.293458 7.381360 3.067428 17 6 0 0.696814 8.068922 2.019051 18 6 0 0.719608 9.463631 1.943651 19 6 0 1.423482 10.146931 2.910244 20 6 0 2.049970 9.486738 3.931418 21 6 0 2.378791 7.854312 6.485750 22 6 0 2.095019 7.134474 7.629621 23 6 0 1.813578 5.510026 9.421149 24 6 0 1.630902 6.849211 9.789362 25 6 0 1.296415 7.312668 11.138896 26 6 0 1.185177 6.419020 12.214428 27 6 0 0.869398 6.873866 13.483466 28 6 0 0.658102 8.244161 13.700742 29 6 0 0.768145 9.146970 12.631280 30 6 0 1.084275 8.680960 11.367037 31 6 0 0.334030 8.716759 15.005233 32 1 0 5.136156 8.028946 0.569536 33 1 0 4.617098 5.091846 3.473873 34 1 0 1.264667 6.298583 3.069866 35 1 0 0.152642 9.956435 1.155723 36 1 0 2.323051 8.931991 6.597617 37 1 0 1.733450 4.631544 10.046890 38 1 0 1.349803 5.356592 12.066620 39 1 0 0.785915 6.177905 14.310897 40 1 0 0.604845 10.205641 12.801574 41 1 0 1.171876 9.370678 10.534807 42 1 0 4.572068 8.563696 5.106086 43 1 0 4.827678 6.867811 5.590998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316636 0.000000 3 F 5.684762 5.452607 0.000000 4 O 2.810880 4.928321 4.247992 0.000000 5 H 2.810273 4.571905 4.580982 0.966832 0.000000 6 N 6.774613 5.073256 5.523721 4.158547 4.774533 7 N 6.439876 5.074085 3.527635 4.000375 4.686250 8 N 5.235080 5.227705 3.684104 2.864263 3.677661 9 N 2.617824 7.913419 4.770579 4.220879 4.229442 10 N 9.348664 15.098115 11.635010 11.737910 11.623584 11 C 7.190281 4.953253 4.741654 4.561766 5.182217 12 C 5.505128 5.212941 4.931458 3.016738 3.760167 13 C 4.165522 5.724934 3.012257 2.344008 3.201634 14 C 3.334176 4.910235 2.853848 1.417546 1.952360 15 C 4.632760 3.624716 2.370165 2.459708 2.572360 16 C 5.205149 2.352405 3.637377 2.772153 2.587744 17 C 6.538468 1.348874 4.104435 4.159122 3.926798 18 C 7.285168 2.373111 3.642118 5.057023 4.923123 19 C 6.873128 3.610191 2.377532 4.864639 4.890054 20 C 5.646676 4.087157 1.370060 3.761815 3.918641 21 C 2.820011 5.913011 2.885455 2.401780 2.649445 22 C 1.788037 6.870518 4.198188 2.880596 2.958822 23 C 1.692511 8.728455 6.624137 4.452532 4.378335 24 C 2.566919 8.870390 6.092674 4.913465 4.860023 25 C 3.990466 10.139170 7.099087 6.367699 6.289561 26 C 4.671280 11.234736 8.449574 7.309246 7.204675 27 C 6.049751 12.442610 9.470944 8.650522 8.536942 28 C 6.765217 12.668477 9.339717 9.151883 9.049537 29 C 6.320636 11.712921 8.140058 8.425089 8.345599 30 C 5.016193 10.425652 6.934176 7.043071 6.978743 31 C 8.183722 13.995863 10.583455 10.572077 10.462419 32 H 8.234216 5.166926 5.290055 5.573109 6.131828 33 H 4.949229 5.644581 5.548253 2.716528 3.447981 34 H 4.889495 2.569431 4.530008 2.406376 2.088079 35 H 8.316663 2.598382 4.548787 6.102748 5.916448 36 H 3.769086 6.176668 2.221714 3.379910 3.599274 37 H 2.424561 9.527089 7.690980 5.227641 5.119357 38 H 4.369901 11.246595 8.821227 7.141477 7.029601 39 H 6.732274 13.306527 10.493772 9.430480 9.304623 40 H 7.160479 12.076638 8.282891 9.062532 8.992513 41 H 4.975808 9.733862 6.000773 6.618220 6.581049 42 H 4.808202 6.182842 2.383041 3.301163 4.070283 43 H 3.746995 6.599363 3.932263 2.495902 3.432061 6 7 8 9 10 6 N 0.000000 7 N 2.276003 0.000000 8 N 2.196878 1.361781 0.000000 9 N 7.969052 6.872511 5.993745 0.000000 10 N 15.512621 14.277274 13.467703 7.608782 0.000000 11 C 1.360841 1.324859 2.083276 7.946457 15.444482 12 C 1.321652 2.218765 1.350926 6.771000 14.275436 13 C 3.600591 2.435477 1.442483 4.621506 12.036639 14 C 4.293367 3.356570 2.474059 3.783193 11.383242 15 C 4.276475 3.156210 2.851866 4.755570 12.215788 16 C 4.095417 3.623511 3.387459 5.752835 13.178707 17 C 4.660203 4.143069 4.315658 6.863824 14.108520 18 C 5.357302 4.313032 4.794097 7.139139 14.151451 19 C 5.453182 3.890695 4.394817 6.364211 13.275901 20 C 4.955023 3.288335 3.462442 5.170923 12.310700 21 C 5.730525 4.562026 3.761479 2.383144 9.943019 22 C 6.698090 5.782068 4.811722 1.343327 8.906135 23 C 8.410285 7.893799 6.740013 2.313064 7.761559 24 C 8.819542 7.943923 6.939536 1.344168 6.858626 25 C 10.235320 9.242206 8.295549 2.435744 5.393211 26 C 11.222167 10.396385 9.364672 3.717142 4.833570 27 C 12.541197 11.617422 10.632940 4.858618 3.511839 28 C 12.962684 11.816081 10.953566 5.063656 2.593538 29 C 12.124409 10.818911 10.059917 4.216488 3.514910 30 C 10.757430 9.501106 8.712666 2.832640 4.835388 31 C 14.361542 13.161776 12.330599 6.457024 1.168734 32 H 2.150284 2.098990 3.125209 8.883673 16.348547 33 H 2.153038 3.243800 2.133833 6.579745 13.985325 34 H 3.943438 4.039991 3.535296 5.918919 13.358424 35 H 6.118316 5.168625 5.775282 8.114436 14.944382 36 H 6.245319 4.725832 4.194441 2.555760 9.743949 37 H 9.127356 8.787306 7.577057 3.348772 7.688823 38 H 11.056019 10.443551 9.321241 4.072173 5.635151 39 H 13.332737 12.515077 11.480139 5.822457 3.491351 40 H 12.632292 11.176276 10.526556 4.856338 3.495842 41 H 10.173064 8.768910 8.090698 2.468260 5.655871 42 H 4.224192 2.508267 2.055333 4.696322 11.870342 43 H 4.011554 3.253941 2.081291 4.502978 11.729334 11 12 13 14 15 11 C 0.000000 12 C 2.086732 0.000000 13 C 3.466151 2.524107 0.000000 14 C 4.262605 3.237384 1.550250 0.000000 15 C 3.965292 3.618453 2.530106 1.561631 0.000000 16 C 3.993073 3.689183 3.518652 2.559840 1.396071 17 C 4.335569 4.606542 4.641247 3.832647 2.401378 18 C 4.688434 5.369719 5.026347 4.366318 2.807367 19 C 4.622690 5.280311 4.363696 3.843043 2.408236 20 C 4.265436 4.485910 3.127994 2.578779 1.394544 21 C 5.615374 4.630426 2.493489 1.476414 2.479633 22 C 6.768787 5.491950 3.513149 2.568243 3.707930 23 C 8.749787 7.125537 5.525377 4.733663 5.963622 24 C 8.949145 7.563084 5.594776 4.792401 5.882645 25 C 10.304030 8.982156 6.910635 6.158045 7.163259 26 C 11.403933 9.937227 8.010927 7.288376 8.371545 27 C 12.669031 11.260926 9.250504 8.550413 9.575421 28 C 12.946428 11.718423 9.534536 8.844933 9.739909 29 C 11.993978 10.926297 8.635307 7.944188 8.727491 30 C 10.653538 9.558972 7.296344 6.571172 7.392612 31 C 14.314476 13.121339 10.903736 10.235890 11.093310 32 H 1.081263 3.129991 4.452986 5.210988 4.702985 33 H 3.147789 1.080215 2.851440 3.360778 4.044327 34 H 4.202215 3.469773 3.747366 2.775258 2.170624 35 H 5.404999 6.285792 6.088974 5.453203 3.893170 36 H 5.899993 5.255538 2.941904 2.194214 2.701316 37 H 9.574888 7.837473 6.425755 5.680811 6.930362 38 H 11.365678 9.755886 8.033495 7.323888 8.494563 39 H 13.530914 12.037342 10.120175 9.435083 10.505421 40 H 12.394127 11.479041 9.107320 8.445087 9.103857 41 H 9.958977 9.030298 6.685313 5.965264 6.655546 42 H 3.758896 3.344803 1.088455 2.182851 2.840755 43 H 4.132785 2.788324 1.093053 2.155722 3.467234 16 17 18 19 20 16 C 0.000000 17 C 1.388460 0.000000 18 C 2.434754 1.396931 0.000000 19 C 2.773084 2.374951 1.377185 0.000000 20 C 2.398208 2.738317 2.391989 1.367895 0.000000 21 C 3.617534 4.777709 5.096416 4.353500 3.049188 22 C 4.638648 5.857190 6.296585 5.639006 4.383136 23 C 6.643958 7.911142 8.528818 8.002809 6.782866 24 C 6.751403 7.920729 8.319905 7.631530 6.437986 25 C 8.071761 9.170770 9.461072 8.704018 7.565856 26 C 9.198121 10.339555 10.722652 10.026064 8.875079 27 C 10.437012 11.527826 11.827791 11.082102 9.973087 28 C 10.687163 11.683070 11.820325 10.983679 9.945903 29 C 9.739640 10.667084 10.692429 9.794281 8.800347 30 C 8.403346 9.376010 9.462862 8.589615 7.541238 31 C 12.050517 13.007391 13.088598 12.227881 11.232395 32 H 4.628733 4.670166 4.842769 4.873266 4.790820 33 H 4.056311 5.133042 6.053470 6.005892 5.110242 34 H 1.083163 2.135597 3.403377 3.854930 3.394600 35 H 3.403981 2.145731 1.088641 2.174780 3.394842 36 H 3.990833 4.934856 4.951067 3.985226 2.736957 37 H 7.514517 8.794111 9.488910 9.024815 7.814863 38 H 9.224332 10.427693 10.942550 10.334022 9.150402 39 H 11.319076 12.436775 12.796451 12.088613 10.967214 40 H 10.158953 10.992580 10.883852 9.925322 9.015812 41 H 7.728771 8.627766 8.603554 7.668105 6.662526 42 H 4.037738 4.979174 5.064812 4.152342 2.931353 43 H 4.372968 5.591557 6.075990 5.433932 4.162769 21 22 23 24 25 21 C 0.000000 22 C 1.380990 0.000000 23 C 3.798909 2.434669 0.000000 24 C 3.533188 2.227388 1.400845 0.000000 25 C 4.807982 3.603406 2.543154 1.465578 0.000000 26 C 6.025159 4.728652 3.003925 2.502935 1.402765 27 C 7.225481 5.986448 4.387933 3.771857 2.423200 28 C 7.427575 6.336770 5.208218 4.265105 2.799674 29 C 6.483262 5.552236 4.962381 3.755069 2.423002 30 C 5.117234 4.169113 3.791199 2.478541 1.403309 31 C 8.803775 7.746248 6.607132 5.689897 4.224478 32 H 6.529559 7.739082 9.784454 9.933970 11.268010 33 H 4.659682 5.272897 6.588223 7.203547 8.643585 34 H 3.915332 4.709519 6.423544 6.751958 8.132566 35 H 6.146857 7.324456 9.531344 9.294074 10.390451 36 H 1.084903 2.085210 4.465618 3.873536 4.929443 37 H 4.846072 3.498368 1.081528 2.234924 2.927781 38 H 6.200285 4.837682 2.690194 2.737304 2.165584 39 H 8.159689 6.875189 5.041011 4.648541 3.407328 40 H 6.968878 6.196917 5.910762 4.625131 3.407647 41 H 4.488972 3.780596 4.068986 2.669118 2.148451 42 H 2.686478 3.814010 5.962712 5.789904 6.977806 43 H 2.787617 3.419724 5.059489 5.276929 6.591426 26 27 28 29 30 26 C 0.000000 27 C 1.384579 0.000000 28 C 2.412069 1.403411 0.000000 29 C 2.790948 2.429706 1.403896 0.000000 30 C 2.417567 2.791242 2.412177 1.383984 0.000000 31 C 3.713845 2.449213 1.424804 2.451365 3.714918 32 H 12.401839 13.649506 13.875441 12.876924 11.551143 33 H 9.483500 10.835718 11.410503 10.729238 9.362938 34 H 9.145701 10.436966 10.824450 9.989018 8.634310 35 H 11.656517 12.727498 12.671419 11.520524 10.332749 36 H 6.257664 7.332387 7.327998 6.234504 4.934061 37 H 2.862498 4.193405 5.249572 5.291498 4.308363 38 H 1.085220 2.130813 3.389227 3.876097 3.407543 39 H 2.147726 1.084423 2.158249 3.411272 3.875644 40 H 3.875568 3.411113 2.158413 1.084644 2.147650 41 H 3.396114 3.875585 3.399434 2.146682 1.084432 42 H 8.160833 9.313742 9.449304 8.452135 7.167842 43 H 7.572256 8.829443 9.222128 8.440375 7.117809 31 32 33 34 35 31 C 0.000000 32 H 15.229014 0.000000 33 H 12.824076 4.163070 0.000000 34 H 12.213380 4.922828 3.585837 0.000000 35 H 13.906064 5.375337 6.997815 4.275562 0.000000 36 H 8.642369 6.713182 5.455927 4.527697 5.947635 37 H 6.575144 10.627369 7.192486 7.188716 10.483619 38 H 4.577987 12.396003 9.196771 9.046335 11.901236 39 H 2.670596 14.531894 11.545500 11.251868 13.701712 40 H 2.673243 13.224732 11.369040 10.507455 11.657290 41 H 4.595031 10.808440 8.946213 8.072900 9.452468 42 H 10.769285 4.602656 3.836650 4.496202 6.089040 43 H 10.594305 5.163185 2.771392 4.401724 7.146134 36 37 38 39 40 36 H 0.000000 37 H 5.544272 0.000000 38 H 6.606110 2.179952 0.000000 39 H 8.333215 4.633660 2.455464 0.000000 40 H 6.562278 6.319224 4.960685 4.305056 0.000000 41 H 4.125423 4.797168 4.300116 4.960003 2.481314 42 H 2.723671 6.923230 8.313696 10.235013 8.812228 43 H 3.398128 5.867717 7.504204 9.635790 8.998101 41 42 43 41 H 0.000000 42 H 6.456279 0.000000 43 H 6.638559 1.782274 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): 0.3452225 0.0570147 0.0542917 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 2809.5663512664 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= -0.002740 0.001317 -0.000626 Rot= 1.000000 -0.000020 0.000004 0.000095 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= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2378 1511. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3393 691. Error on total polarization charges = 0.00827 SCF Done: E(RM06L) = -1754.61234601 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 -0.000005229 0.000010797 0.000014982 2 9 -0.000003110 -0.000009237 -0.000014874 3 9 -0.000022376 -0.000014084 -0.000020584 4 8 0.000054345 0.000040445 -0.000030565 5 1 -0.000039978 -0.000002102 0.000004538 6 7 0.000011081 0.000008233 -0.000008418 7 7 0.000005702 -0.000009132 0.000000767 8 7 0.000014036 -0.000007782 -0.000021960 9 7 0.000009995 0.000003126 0.000009554 10 7 0.000004565 0.000001126 -0.000009529 11 6 -0.000012381 -0.000000052 0.000008731 12 6 -0.000003963 0.000019360 0.000028454 13 6 -0.000032676 -0.000004744 0.000000274 14 6 -0.000022688 -0.000050937 0.000028695 15 6 0.000010555 0.000032533 -0.000018792 16 6 0.000000471 0.000003479 -0.000004375 17 6 0.000009593 0.000029192 0.000026919 18 6 0.000005752 -0.000039550 0.000007818 19 6 -0.000012546 0.000013825 -0.000027894 20 6 0.000036317 -0.000017308 0.000054123 21 6 0.000017058 -0.000009046 -0.000019575 22 6 -0.000007555 -0.000016531 0.000008672 23 6 0.000001484 0.000009166 -0.000026126 24 6 -0.000004312 0.000011130 0.000016168 25 6 -0.000003267 0.000010957 -0.000005557 26 6 0.000002274 0.000022120 -0.000004921 27 6 -0.000003274 0.000027072 -0.000014880 28 6 0.000007617 -0.000001880 -0.000019501 29 6 -0.000000577 -0.000017477 0.000012802 30 6 -0.000007366 -0.000031550 -0.000006677 31 6 -0.000019814 0.000009106 0.000023995 32 1 0.000006971 0.000005414 -0.000017350 33 1 -0.000003829 -0.000023905 0.000013877 34 1 -0.000002033 -0.000019284 -0.000003520 35 1 -0.000003603 0.000009721 -0.000013329 36 1 0.000001041 0.000018854 0.000005550 37 1 -0.000005858 -0.000015166 0.000013612 38 1 0.000005998 -0.000021707 -0.000005198 39 1 -0.000003666 -0.000009147 0.000015011 40 1 -0.000005793 0.000018812 0.000003085 41 1 0.000000162 0.000014696 -0.000013303 42 1 0.000005326 0.000018785 0.000005207 43 1 0.000015553 -0.000017329 0.000004093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054345 RMS 0.000017546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040187 RMS 0.000009756 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= -2.08D-07 DEPred=-1.81D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.40D-03 DXMaxT set to 3.53D-01 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00221 0.00579 0.00992 0.01106 0.01178 Eigenvalues --- 0.01366 0.01532 0.01565 0.01677 0.01767 Eigenvalues --- 0.01793 0.01803 0.01828 0.01999 0.02045 Eigenvalues --- 0.02048 0.02119 0.02124 0.02128 0.02144 Eigenvalues --- 0.02169 0.02171 0.02172 0.02190 0.02206 Eigenvalues --- 0.02213 0.02237 0.02276 0.02308 0.02318 Eigenvalues --- 0.02361 0.02448 0.02476 0.02484 0.03554 Eigenvalues --- 0.04336 0.05167 0.05505 0.07093 0.07179 Eigenvalues --- 0.08315 0.08464 0.09318 0.12645 0.14111 Eigenvalues --- 0.15795 0.15925 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16011 0.16065 0.16107 Eigenvalues --- 0.16472 0.17531 0.20763 0.22045 0.22576 Eigenvalues --- 0.22886 0.22997 0.23472 0.23647 0.23671 Eigenvalues --- 0.23934 0.24131 0.24839 0.24920 0.24984 Eigenvalues --- 0.24998 0.25177 0.25320 0.25995 0.26105 Eigenvalues --- 0.26492 0.26948 0.28151 0.32674 0.34180 Eigenvalues --- 0.34286 0.34474 0.34838 0.34978 0.35051 Eigenvalues --- 0.35140 0.35173 0.35275 0.35437 0.35493 Eigenvalues --- 0.35605 0.36177 0.36376 0.37317 0.38250 Eigenvalues --- 0.40189 0.41362 0.41482 0.42275 0.42288 Eigenvalues --- 0.43552 0.44134 0.44801 0.45170 0.45806 Eigenvalues --- 0.46139 0.46548 0.46704 0.47331 0.48572 Eigenvalues --- 0.48887 0.49431 0.50952 0.51211 0.52250 Eigenvalues --- 0.53150 0.53747 0.54793 0.55937 0.58780 Eigenvalues --- 0.59853 0.65844 1.22580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.26864543D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.71024 -0.28662 -0.26847 -0.10110 -0.03230 RFO-DIIS coefs: -0.01860 -0.00870 0.00555 Iteration 1 RMS(Cart)= 0.00180457 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37890 -0.00001 0.00003 -0.00006 -0.00002 3.37888 R2 3.19838 -0.00001 -0.00005 -0.00003 -0.00009 3.19830 R3 2.54900 0.00002 -0.00007 0.00007 -0.00000 2.54900 R4 2.58904 -0.00003 0.00005 -0.00001 0.00004 2.58908 R5 1.82705 0.00004 -0.00013 0.00011 -0.00002 1.82702 R6 2.67877 -0.00004 0.00023 -0.00017 0.00006 2.67883 R7 2.57162 0.00000 0.00003 -0.00001 0.00002 2.57164 R8 2.49756 0.00002 -0.00001 0.00004 0.00004 2.49760 R9 2.57339 0.00000 0.00004 -0.00001 0.00002 2.57342 R10 2.50362 -0.00000 -0.00001 0.00000 -0.00001 2.50361 R11 2.55288 -0.00002 -0.00000 -0.00004 -0.00004 2.55284 R12 2.72590 0.00000 -0.00000 0.00002 0.00002 2.72591 R13 2.53852 0.00000 -0.00001 0.00003 0.00002 2.53854 R14 2.54011 -0.00001 0.00003 -0.00004 -0.00001 2.54010 R15 2.20859 -0.00001 0.00002 -0.00001 0.00000 2.20859 R16 2.04329 0.00002 -0.00007 0.00008 0.00001 2.04330 R17 2.04131 0.00003 -0.00009 0.00010 0.00001 2.04132 R18 2.92955 -0.00001 -0.00008 0.00001 -0.00007 2.92948 R19 2.05688 0.00002 -0.00008 0.00008 0.00000 2.05688 R20 2.06557 0.00002 -0.00009 0.00008 -0.00001 2.06556 R21 2.95105 0.00000 -0.00014 0.00001 -0.00013 2.95092 R22 2.79002 0.00000 0.00001 0.00002 0.00004 2.79005 R23 2.63819 0.00001 -0.00003 0.00003 -0.00000 2.63819 R24 2.63531 -0.00002 0.00014 -0.00009 0.00004 2.63535 R25 2.62381 -0.00001 0.00003 -0.00002 0.00000 2.62381 R26 2.04688 0.00002 -0.00005 0.00006 0.00002 2.04690 R27 2.63982 -0.00002 0.00007 -0.00009 -0.00002 2.63980 R28 2.60250 0.00000 0.00002 0.00003 0.00005 2.60256 R29 2.05723 0.00002 -0.00006 0.00007 0.00001 2.05724 R30 2.58495 0.00003 -0.00009 0.00010 0.00001 2.58495 R31 2.60969 0.00002 -0.00002 0.00002 -0.00000 2.60969 R32 2.05017 0.00002 -0.00005 0.00007 0.00001 2.05018 R33 2.64721 0.00001 -0.00002 0.00004 0.00002 2.64723 R34 2.04379 0.00002 -0.00007 0.00008 0.00000 2.04380 R35 2.76954 -0.00002 0.00001 -0.00005 -0.00004 2.76950 R36 2.65084 -0.00001 0.00001 -0.00002 -0.00001 2.65083 R37 2.65187 -0.00001 0.00002 -0.00003 -0.00002 2.65185 R38 2.61647 0.00001 0.00001 0.00001 0.00002 2.61650 R39 2.05077 0.00002 -0.00008 0.00009 0.00001 2.05078 R40 2.65206 -0.00001 0.00002 -0.00002 -0.00000 2.65206 R41 2.04926 0.00002 -0.00008 0.00007 -0.00000 2.04926 R42 2.65298 -0.00001 0.00003 -0.00003 0.00001 2.65298 R43 2.69249 0.00002 -0.00005 0.00006 0.00001 2.69250 R44 2.61535 0.00001 -0.00002 0.00004 0.00002 2.61537 R45 2.04968 0.00002 -0.00007 0.00007 -0.00000 2.04968 R46 2.04928 0.00002 -0.00006 0.00007 0.00001 2.04929 A1 1.54865 0.00000 -0.00001 0.00002 0.00001 1.54865 A2 1.89282 -0.00001 0.00004 -0.00007 -0.00003 1.89279 A3 1.78249 0.00001 -0.00002 0.00005 0.00003 1.78252 A4 1.77461 0.00000 0.00001 0.00003 0.00004 1.77464 A5 1.91555 0.00001 -0.00003 0.00003 0.00000 1.91555 A6 2.10383 0.00001 -0.00002 0.00005 0.00003 2.10386 A7 2.25566 -0.00002 0.00006 -0.00008 -0.00003 2.25563 A8 1.95391 0.00000 -0.00003 0.00001 -0.00002 1.95389 A9 2.02222 -0.00001 0.00001 -0.00006 -0.00005 2.02217 A10 2.14672 0.00000 0.00000 0.00001 0.00002 2.14674 A11 2.11420 0.00001 -0.00001 0.00004 0.00003 2.11423 A12 1.92977 -0.00001 0.00004 -0.00005 -0.00002 1.92975 A13 2.21813 0.00000 0.00005 0.00001 0.00005 2.21818 A14 2.13528 0.00001 -0.00008 0.00005 -0.00004 2.13524 A15 1.94551 -0.00000 -0.00003 -0.00000 -0.00003 1.94548 A16 1.88112 0.00000 -0.00000 0.00002 0.00001 1.88113 A17 1.91235 -0.00001 0.00011 -0.00012 -0.00001 1.91234 A18 1.92700 -0.00000 0.00007 -0.00003 0.00004 1.92704 A19 1.88553 0.00001 -0.00005 0.00007 0.00002 1.88555 A20 1.91235 0.00000 -0.00009 0.00006 -0.00003 1.91232 A21 1.81946 -0.00000 -0.00005 0.00002 -0.00003 1.81943 A22 1.94105 -0.00001 0.00002 -0.00009 -0.00006 1.94098 A23 1.95768 0.00002 -0.00027 0.00031 0.00004 1.95772 A24 1.89873 0.00000 0.00027 -0.00017 0.00010 1.89882 A25 1.93590 -0.00001 0.00014 -0.00014 -0.00000 1.93590 A26 1.90903 0.00000 -0.00009 0.00005 -0.00004 1.90899 A27 2.09041 -0.00001 0.00012 -0.00007 0.00005 2.09046 A28 2.11813 0.00001 0.00001 0.00002 0.00003 2.11816 A29 2.06812 0.00001 -0.00012 0.00004 -0.00008 2.06804 A30 2.07998 -0.00000 0.00009 -0.00007 0.00002 2.08000 A31 2.12412 0.00001 -0.00001 0.00006 0.00005 2.12417 A32 2.07750 -0.00000 -0.00007 0.00001 -0.00006 2.07744 A33 2.06798 -0.00000 -0.00001 -0.00001 -0.00002 2.06796 A34 2.08721 -0.00001 0.00007 -0.00005 0.00003 2.08723 A35 2.12722 0.00001 -0.00007 0.00006 -0.00001 2.12721 A36 2.05536 0.00000 0.00003 0.00004 0.00007 2.05543 A37 2.07433 0.00000 -0.00010 0.00003 -0.00007 2.07426 A38 2.15264 -0.00001 0.00007 -0.00007 0.00000 2.15265 A39 2.11598 -0.00000 -0.00004 -0.00010 -0.00014 2.11584 A40 2.06005 0.00001 -0.00007 -0.00001 -0.00008 2.05997 A41 2.10377 0.00000 -0.00002 -0.00002 -0.00005 2.10372 A42 2.11759 -0.00001 0.00009 0.00003 0.00013 2.11772 A43 2.23352 0.00003 -0.00004 0.00015 0.00011 2.23363 A44 2.04322 -0.00001 0.00001 -0.00007 -0.00006 2.04316 A45 2.00624 -0.00002 0.00003 -0.00008 -0.00006 2.00618 A46 1.96644 -0.00000 0.00001 -0.00001 0.00000 1.96644 A47 2.18553 0.00002 -0.00004 0.00009 0.00005 2.18558 A48 2.12980 -0.00002 0.00003 -0.00008 -0.00005 2.12975 A49 1.95153 -0.00000 0.00003 -0.00001 0.00002 1.95155 A50 2.09872 0.00000 0.00004 0.00001 0.00005 2.09877 A51 2.23289 -0.00000 -0.00007 0.00000 -0.00007 2.23282 A52 2.00407 -0.00000 0.00000 -0.00001 -0.00001 2.00406 A53 2.09679 -0.00000 0.00007 -0.00002 0.00006 2.09684 A54 2.18231 0.00000 -0.00008 0.00003 -0.00005 2.18226 A55 2.12076 -0.00001 -0.00005 -0.00001 -0.00006 2.12070 A56 2.08580 0.00000 0.00002 0.00000 0.00002 2.08582 A57 2.07662 0.00000 0.00003 0.00000 0.00004 2.07666 A58 2.10778 -0.00000 -0.00002 -0.00001 -0.00003 2.10775 A59 2.10276 -0.00000 0.00000 -0.00001 -0.00001 2.10275 A60 2.07264 0.00000 0.00001 0.00002 0.00004 2.07268 A61 2.09093 0.00000 -0.00003 0.00003 -0.00001 2.09092 A62 2.10142 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A63 2.09084 -0.00000 0.00003 -0.00002 0.00001 2.09085 A64 2.09227 -0.00000 0.00005 -0.00002 0.00002 2.09230 A65 2.09423 0.00000 -0.00004 0.00002 -0.00002 2.09421 A66 2.09668 0.00000 -0.00001 0.00000 -0.00000 2.09668 A67 2.09122 0.00000 -0.00003 0.00001 -0.00002 2.09119 A68 2.09009 -0.00000 0.00003 -0.00002 0.00001 2.09010 A69 2.10187 0.00000 0.00000 0.00001 0.00001 2.10189 A70 2.10755 -0.00000 -0.00001 -0.00000 -0.00001 2.10754 A71 2.07507 0.00000 0.00001 0.00002 0.00003 2.07510 A72 2.10056 -0.00000 -0.00000 -0.00001 -0.00002 2.10054 A73 3.14098 0.00000 -0.00003 0.00002 -0.00001 3.14097 A74 3.14155 0.00001 -0.00013 0.00061 0.00048 3.14203 D1 -0.01427 -0.00000 0.00010 -0.00009 0.00002 -0.01425 D2 3.07099 -0.00000 0.00013 -0.00021 -0.00008 3.07091 D3 0.00513 0.00000 -0.00019 0.00014 -0.00004 0.00509 D4 3.13767 -0.00000 -0.00040 0.00000 -0.00040 3.13727 D5 -2.98027 -0.00000 0.00127 -0.00029 0.00098 -2.97929 D6 -0.93709 -0.00001 0.00158 -0.00053 0.00105 -0.93604 D7 1.20710 0.00000 0.00128 -0.00030 0.00098 1.20808 D8 0.00357 0.00000 -0.00002 0.00020 0.00018 0.00375 D9 3.13516 -0.00000 0.00005 -0.00007 -0.00002 3.13514 D10 -0.01232 -0.00000 0.00001 -0.00011 -0.00010 -0.01242 D11 3.13318 -0.00000 0.00015 -0.00019 -0.00005 3.13314 D12 -0.01369 0.00000 -0.00001 0.00012 0.00010 -0.01358 D13 -3.03058 0.00000 -0.00008 0.00015 0.00007 -3.03051 D14 0.00628 -0.00000 0.00002 -0.00020 -0.00018 0.00610 D15 -3.12552 0.00000 -0.00005 0.00006 0.00002 -3.12550 D16 0.01731 0.00000 0.00000 -0.00000 -0.00000 0.01731 D17 -3.12797 0.00000 -0.00013 0.00008 -0.00005 -3.12802 D18 3.02015 0.00000 0.00006 -0.00002 0.00004 3.02019 D19 -0.12514 0.00000 -0.00006 0.00005 -0.00001 -0.12515 D20 1.72194 -0.00000 -0.00014 0.00000 -0.00013 1.72180 D21 -0.39528 -0.00000 -0.00020 0.00003 -0.00018 -0.39546 D22 -2.47509 0.00000 -0.00015 0.00001 -0.00014 -2.47523 D23 -1.26793 -0.00000 -0.00021 0.00003 -0.00018 -1.26811 D24 2.89803 -0.00000 -0.00027 0.00005 -0.00022 2.89781 D25 0.81822 0.00000 -0.00022 0.00004 -0.00018 0.81804 D26 0.01964 -0.00000 0.00001 0.00000 0.00001 0.01965 D27 -3.06768 0.00000 -0.00001 0.00012 0.00010 -3.06757 D28 -0.01603 0.00000 -0.00016 0.00011 -0.00005 -0.01608 D29 3.13155 0.00000 0.00001 0.00010 0.00011 3.13166 D30 1.18840 -0.00001 0.00026 -0.00019 0.00006 1.18846 D31 -0.88388 0.00000 0.00012 -0.00002 0.00011 -0.88378 D32 -2.98438 0.00000 -0.00003 0.00012 0.00009 -2.98428 D33 -3.00449 -0.00001 0.00028 -0.00019 0.00009 -3.00440 D34 1.20642 0.00000 0.00014 -0.00002 0.00013 1.20654 D35 -0.89408 0.00001 -0.00001 0.00012 0.00011 -0.89396 D36 -0.91358 -0.00001 0.00017 -0.00008 0.00009 -0.91350 D37 -2.98587 0.00001 0.00004 0.00009 0.00013 -2.98574 D38 1.19682 0.00001 -0.00011 0.00023 0.00012 1.19694 D39 -0.08735 0.00001 0.00001 -0.00003 -0.00002 -0.08737 D40 -3.10458 0.00001 -0.00002 -0.00004 -0.00005 -3.10463 D41 1.90690 -0.00000 0.00012 -0.00016 -0.00004 1.90686 D42 -1.11033 -0.00000 0.00010 -0.00017 -0.00007 -1.11040 D43 -2.25927 -0.00001 0.00040 -0.00041 -0.00001 -2.25927 D44 1.00669 -0.00002 0.00038 -0.00041 -0.00004 1.00665 D45 0.20978 0.00000 -0.00041 0.00017 -0.00023 0.20955 D46 -2.95488 0.00000 -0.00044 0.00009 -0.00035 -2.95523 D47 -1.81687 -0.00000 -0.00027 0.00005 -0.00022 -1.81709 D48 1.30165 -0.00000 -0.00030 -0.00004 -0.00033 1.30132 D49 2.37195 0.00000 -0.00063 0.00032 -0.00031 2.37164 D50 -0.79271 0.00000 -0.00066 0.00024 -0.00043 -0.79314 D51 -3.03839 -0.00000 -0.00019 0.00008 -0.00010 -3.03849 D52 0.04211 -0.00000 -0.00003 0.00001 -0.00002 0.04209 D53 -0.01761 0.00000 -0.00016 0.00009 -0.00007 -0.01768 D54 3.06288 0.00000 -0.00000 0.00002 0.00002 3.06290 D55 -0.00930 -0.00000 0.00031 -0.00015 0.00016 -0.00914 D56 3.06875 -0.00000 0.00036 -0.00019 0.00017 3.06892 D57 -3.02807 -0.00000 0.00027 -0.00015 0.00012 -3.02795 D58 0.04998 -0.00000 0.00032 -0.00019 0.00013 0.05011 D59 -3.13801 -0.00000 0.00005 -0.00014 -0.00010 -3.13811 D60 -0.03899 0.00000 -0.00013 0.00009 -0.00004 -0.03903 D61 0.06303 -0.00000 -0.00011 -0.00008 -0.00018 0.06285 D62 -3.12113 0.00000 -0.00028 0.00015 -0.00012 -3.12126 D63 -3.12173 0.00000 0.00008 0.00007 0.00016 -3.12158 D64 0.06258 0.00000 0.00026 -0.00005 0.00021 0.06279 D65 0.06289 -0.00000 0.00026 -0.00017 0.00010 0.06299 D66 -3.03598 -0.00000 0.00044 -0.00028 0.00015 -3.03583 D67 -0.03021 0.00000 -0.00011 0.00007 -0.00004 -0.03025 D68 3.06659 0.00000 -0.00029 0.00019 -0.00010 3.06649 D69 3.05067 0.00000 -0.00014 0.00007 -0.00007 3.05061 D70 -0.02580 0.00000 -0.00019 0.00011 -0.00007 -0.02588 D71 0.03587 0.00000 -0.00019 0.00012 -0.00008 0.03579 D72 3.11614 -0.00000 -0.00016 -0.00002 -0.00018 3.11596 D73 -3.08306 0.00000 -0.00016 0.00020 0.00003 -3.08303 D74 -0.00279 0.00000 -0.00013 0.00006 -0.00007 -0.00286 D75 0.00491 -0.00000 0.00024 -0.00018 0.00006 0.00497 D76 3.14018 -0.00000 0.00006 -0.00017 -0.00011 3.14007 D77 -3.12676 0.00000 0.00048 -0.00002 0.00045 -3.12631 D78 0.00851 0.00000 0.00030 -0.00002 0.00028 0.00879 D79 -3.09926 0.00001 0.00300 0.00025 0.00325 -3.09601 D80 0.03990 0.00001 0.00290 0.00029 0.00319 0.04309 D81 0.04898 0.00001 0.00319 0.00024 0.00343 0.05240 D82 -3.09505 0.00001 0.00309 0.00028 0.00337 -3.09168 D83 3.14070 0.00000 -0.00002 0.00003 0.00001 3.14070 D84 0.00371 0.00000 0.00025 0.00004 0.00029 0.00399 D85 0.00152 0.00000 0.00008 -0.00001 0.00007 0.00159 D86 -3.13546 0.00000 0.00035 -0.00000 0.00035 -3.13512 D87 -3.14073 -0.00000 0.00000 -0.00002 -0.00002 -3.14074 D88 0.00103 -0.00000 0.00004 -0.00003 0.00001 0.00104 D89 -0.00151 -0.00000 -0.00010 0.00002 -0.00008 -0.00158 D90 3.14025 -0.00000 -0.00006 0.00001 -0.00005 3.14020 D91 -0.00063 0.00000 -0.00003 0.00001 -0.00002 -0.00064 D92 -3.14049 0.00000 0.00005 0.00001 0.00006 -3.14043 D93 3.13644 -0.00000 -0.00029 -0.00000 -0.00029 3.13615 D94 -0.00342 -0.00000 -0.00021 0.00000 -0.00021 -0.00363 D95 -0.00031 -0.00000 -0.00002 -0.00001 -0.00003 -0.00034 D96 -3.14069 -0.00000 0.00003 -0.00003 0.00000 -3.14069 D97 3.13956 -0.00000 -0.00010 -0.00001 -0.00011 3.13946 D98 -0.00082 -0.00000 -0.00005 -0.00003 -0.00008 -0.00089 D99 0.00033 0.00000 0.00000 0.00001 0.00002 0.00035 D100 -3.14113 -0.00000 -0.00001 -0.00001 -0.00002 -3.14116 D101 3.14071 0.00000 -0.00004 0.00003 -0.00001 3.14070 D102 -0.00076 -0.00000 -0.00006 0.00001 -0.00005 -0.00081 D103 0.00059 -0.00000 0.00005 -0.00002 0.00004 0.00063 D104 -3.14116 -0.00000 0.00002 -0.00001 0.00001 -3.14116 D105 -3.14113 0.00000 0.00007 0.00000 0.00007 -3.14106 D106 0.00030 0.00000 0.00003 0.00001 0.00005 0.00035 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.010687 0.000006 NO RMS Displacement 0.001805 0.000004 NO Predicted change in Energy=-1.067277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.186180 5.354771 7.777661 2 9 0 0.037917 7.363027 1.078305 3 9 0 2.834843 10.168858 4.824625 4 8 0 2.575067 5.935108 5.054656 5 1 0 1.624863 5.756647 5.052554 6 7 0 4.937923 6.174888 1.641033 7 7 0 4.791985 8.218882 2.631410 8 7 0 4.642930 7.223547 3.548783 9 7 0 1.778435 7.734727 8.788875 10 7 0 0.068923 9.103896 16.075653 11 6 0 4.969016 7.529443 1.514013 12 6 0 4.720606 6.022254 2.935750 13 6 0 4.286166 7.530754 4.912280 14 6 0 2.768262 7.335554 5.159303 15 6 0 1.975944 8.099497 4.051560 16 6 0 1.293606 7.381912 3.067436 17 6 0 0.697068 8.069857 2.019247 18 6 0 0.720183 9.464568 1.944179 19 6 0 1.424351 10.147563 2.910814 20 6 0 2.050759 9.486889 3.931731 21 6 0 2.379086 7.854057 6.485783 22 6 0 2.094721 7.134302 7.629559 23 6 0 1.812119 5.509961 9.420960 24 6 0 1.630440 6.849261 9.789285 25 6 0 1.296164 7.312773 11.138832 26 6 0 1.188131 6.419491 12.214988 27 6 0 0.872491 6.874356 13.484067 28 6 0 0.658135 8.244273 13.700712 29 6 0 0.765014 9.146719 12.630619 30 6 0 1.081044 8.680694 11.366348 31 6 0 0.334202 8.716869 15.005242 32 1 0 5.136296 8.028663 0.569590 33 1 0 4.616614 5.091236 3.473585 34 1 0 1.264428 6.299135 3.069621 35 1 0 0.153150 9.957631 1.156453 36 1 0 2.324097 8.931764 6.597820 37 1 0 1.730985 4.631507 10.046614 38 1 0 1.355426 5.357406 12.067679 39 1 0 0.791544 6.178707 14.312009 40 1 0 0.599329 10.205095 12.800436 41 1 0 1.166221 9.370133 10.533629 42 1 0 4.572737 8.562709 5.106403 43 1 0 4.827599 6.866613 5.590900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316386 0.000000 3 F 5.684770 5.452559 0.000000 4 O 2.811188 4.928231 4.247944 0.000000 5 H 2.811190 4.570942 4.580786 0.966820 0.000000 6 N 6.775167 5.073303 5.523586 4.158534 4.773863 7 N 6.440283 5.074031 3.527464 4.000308 4.685637 8 N 5.235585 5.227701 3.683994 2.864225 3.677206 9 N 2.617824 7.913309 4.770353 4.221095 4.230423 10 N 9.348550 15.098081 11.634865 11.738158 11.624704 11 C 7.190734 4.953108 4.741451 4.561693 5.181450 12 C 5.505719 5.212999 4.931356 3.016735 3.759657 13 C 4.165964 5.724956 3.012244 2.343975 3.201510 14 C 3.334384 4.910203 2.853779 1.417577 1.952358 15 C 4.632661 3.624719 2.370146 2.459620 2.571807 16 C 5.205017 2.352394 3.637333 2.772080 2.586872 17 C 6.538232 1.348874 4.104392 4.159056 3.925900 18 C 7.284853 2.373120 3.642085 5.056951 4.922308 19 C 6.872950 3.610253 2.377523 4.864667 4.889519 20 C 5.646585 4.087098 1.370084 3.761783 3.918206 21 C 2.820034 5.912953 2.885388 2.401853 2.649929 22 C 1.788024 6.870349 4.198090 2.880785 2.959672 23 C 1.692465 8.728204 6.624015 4.452802 4.379372 24 C 2.566901 8.870246 6.092467 4.913726 4.861117 25 C 3.990410 10.139030 7.098870 6.367947 6.290657 26 C 4.671146 11.235612 8.449075 7.309485 7.206287 27 C 6.049627 12.443402 9.470507 8.650776 8.538487 28 C 6.765107 12.668324 9.339539 9.152111 9.050607 29 C 6.320584 11.711797 8.140177 8.425315 8.346196 30 C 5.016150 10.424403 6.934304 7.043280 6.979239 31 C 8.183609 13.995723 10.583309 10.572314 10.463495 32 H 8.234633 5.166753 5.289844 5.573032 6.131002 33 H 4.949902 5.644721 5.548176 2.716582 3.447678 34 H 4.889487 2.569346 4.530011 2.406378 2.087157 35 H 8.316244 2.598336 4.548800 6.102652 5.915556 36 H 3.769075 6.176780 2.221594 3.379983 3.599742 37 H 2.424554 9.526713 7.690898 5.227953 5.120336 38 H 4.369715 11.248320 8.820463 7.141691 7.031641 39 H 6.732131 13.307949 10.493179 9.430741 9.306453 40 H 7.160447 12.074804 8.283259 9.062749 8.992779 41 H 4.975823 9.731634 6.001249 6.618413 6.581020 42 H 4.808549 6.182994 2.383147 3.301159 4.070239 43 H 3.747624 6.599318 3.932311 2.495827 3.432106 6 7 8 9 10 6 N 0.000000 7 N 2.275974 0.000000 8 N 2.196865 1.361793 0.000000 9 N 7.969135 6.872428 5.993764 0.000000 10 N 15.512721 14.277192 13.467729 7.608823 0.000000 11 C 1.360852 1.324856 2.083312 7.946418 15.444454 12 C 1.321672 2.218759 1.350906 6.771115 14.275563 13 C 3.600585 2.435516 1.442491 4.621506 12.036645 14 C 4.293343 3.356481 2.474005 3.783238 11.383328 15 C 4.276456 3.156131 2.851821 4.755442 12.215743 16 C 4.095434 3.623436 3.387439 5.752774 13.178725 17 C 4.660344 4.143102 4.315733 6.863639 14.108379 18 C 5.357539 4.313188 4.794254 7.138775 14.151070 19 C 5.453410 3.890865 4.395011 6.363863 13.275520 20 C 4.955034 3.288311 3.462473 5.170695 12.310532 21 C 5.730520 4.561948 3.761450 2.383118 9.943066 22 C 6.698262 5.782131 4.811867 1.343340 8.906159 23 C 8.410710 7.894038 6.740351 2.313060 7.761445 24 C 8.819764 7.943953 6.939672 1.344162 6.858582 25 C 10.235496 9.242187 8.295641 2.435760 5.393185 26 C 11.221823 10.395698 9.364041 3.717063 4.833569 27 C 12.540911 11.616813 10.632404 4.858580 3.511821 28 C 12.962823 11.816039 10.953636 5.063679 2.593544 29 C 12.125013 10.819498 10.060645 4.216602 3.514917 30 C 10.758082 9.501762 8.713474 2.832767 4.835395 31 C 14.361685 13.161745 12.330677 6.457060 1.168736 32 H 2.150308 2.099009 3.125254 8.883597 16.348468 33 H 2.153088 3.243791 2.133799 6.579940 13.985530 34 H 3.943459 4.039940 3.535308 5.919036 13.358622 35 H 6.118661 5.168900 5.775515 8.113983 14.943845 36 H 6.245173 4.725577 4.194237 2.555654 9.743960 37 H 9.127993 8.787731 7.577592 3.348751 7.688565 38 H 11.055202 10.442276 9.319965 4.071995 5.635170 39 H 13.332146 12.514081 11.479194 5.822384 3.491325 40 H 12.633219 11.177320 10.527745 4.856503 3.495858 41 H 10.174163 8.770211 8.092183 2.468507 5.655880 42 H 4.224197 2.508361 2.055351 4.696199 11.870201 43 H 4.011496 3.253994 2.081285 4.503118 11.729471 11 12 13 14 15 11 C 0.000000 12 C 2.086783 0.000000 13 C 3.466194 2.524080 0.000000 14 C 4.262516 3.237373 1.550212 0.000000 15 C 3.965171 3.618443 2.530105 1.561561 0.000000 16 C 3.992935 3.689219 3.518668 2.559818 1.396071 17 C 4.335533 4.606681 4.641325 3.832623 2.401396 18 C 4.688532 5.369928 5.026480 4.366275 2.807385 19 C 4.622797 5.280539 4.363890 3.843071 2.408346 20 C 4.265346 4.485951 3.128096 2.578757 1.394566 21 C 5.615301 4.630437 2.493470 1.476433 2.479558 22 C 6.768870 5.492154 3.513291 2.568331 3.707801 23 C 8.750092 7.125987 5.525642 4.733785 5.963472 24 C 8.949238 7.563332 5.594863 4.792479 5.882512 25 C 10.304073 8.982360 6.910687 6.158114 7.163133 26 C 11.403418 9.936822 8.010136 7.288256 8.371656 27 C 12.668577 11.260597 9.249842 8.550342 9.575530 28 C 12.946439 11.718593 9.534582 8.845002 9.739800 29 C 11.994504 10.927006 8.636123 7.944424 8.727157 30 C 10.654116 9.559743 7.297271 6.571416 7.392209 31 C 14.314494 13.121513 10.903796 10.235975 11.093224 32 H 1.081267 3.130047 4.453043 5.210898 4.702867 33 H 3.147850 1.080220 2.851366 3.360805 4.044357 34 H 4.202088 3.469834 3.747423 2.775329 2.170659 35 H 5.405230 6.286075 6.089153 5.453156 3.893184 36 H 5.899762 5.255403 2.941699 2.194197 2.701355 37 H 9.575393 7.838137 6.426194 5.680988 6.930197 38 H 11.364666 9.754925 8.031962 7.323580 8.494838 39 H 13.530131 12.036663 10.119058 9.434921 10.505668 40 H 12.395023 11.480117 9.108670 8.445439 9.103375 41 H 9.960063 9.031595 6.687073 5.965688 6.654877 42 H 3.758981 3.344774 1.088457 2.182851 2.840879 43 H 4.132837 2.788227 1.093050 2.155701 3.467204 16 17 18 19 20 16 C 0.000000 17 C 1.388462 0.000000 18 C 2.434744 1.396921 0.000000 19 C 2.773166 2.375015 1.377214 0.000000 20 C 2.398170 2.738258 2.391923 1.367899 0.000000 21 C 3.617497 4.777625 5.096261 4.353400 3.049119 22 C 4.638541 5.856988 6.296272 5.638767 4.382982 23 C 6.643819 7.910864 8.528394 8.002482 6.782665 24 C 6.751328 7.920513 8.319500 7.631162 6.437755 25 C 8.071693 9.170547 9.460636 8.703606 7.565614 26 C 9.198646 10.340116 10.722919 10.026065 8.874988 27 C 10.437488 11.528317 11.827993 11.082063 9.973002 28 C 10.687097 11.682832 11.819857 10.983237 9.945677 29 C 9.739015 10.666089 10.691259 9.793417 8.799972 30 C 8.402616 9.374906 9.461603 8.588691 7.540811 31 C 12.050468 13.007166 13.088140 12.227449 11.232192 32 H 4.628585 4.670113 4.842869 4.873357 4.790716 33 H 4.056419 5.133237 6.053701 6.006138 5.110311 34 H 1.083172 2.135566 3.403350 3.855022 3.394603 35 H 3.403942 2.145682 1.088646 2.174812 3.394803 36 H 3.990936 4.934921 4.951040 3.985188 2.736953 37 H 7.514316 8.793740 9.488396 9.024441 7.814652 38 H 9.225336 10.428893 10.943380 10.334337 9.150397 39 H 11.319902 12.437740 12.797077 12.088817 10.967218 40 H 10.157936 10.991034 10.882155 9.924142 9.015342 41 H 7.727438 8.625864 8.601542 7.666703 6.661914 42 H 4.037868 4.979383 5.065095 4.152675 2.931610 43 H 4.372929 5.591582 6.076085 5.434113 4.162875 21 22 23 24 25 21 C 0.000000 22 C 1.380990 0.000000 23 C 3.798881 2.434638 0.000000 24 C 3.533158 2.227380 1.400855 0.000000 25 C 4.807970 3.603407 2.543113 1.465559 0.000000 26 C 6.024960 4.728533 3.003864 2.502874 1.402760 27 C 7.225345 5.986375 4.387860 3.771808 2.423187 28 C 7.427592 6.336774 5.208110 4.265055 2.799643 29 C 6.483456 5.552345 4.962292 3.755057 2.422995 30 C 5.117436 4.169227 3.791115 2.478530 1.403299 31 C 8.803816 7.746266 6.607019 5.689851 4.224450 32 H 6.529475 7.739136 9.784721 9.934022 11.268008 33 H 4.659726 5.273157 6.588763 7.203884 8.643878 34 H 3.915406 4.709557 6.423571 6.752072 8.132689 35 H 6.146672 7.324069 9.530793 9.293553 10.389882 36 H 1.084910 2.085179 4.465532 3.873426 4.929358 37 H 4.846068 3.498348 1.081530 2.234896 2.927661 38 H 6.199895 4.837439 2.690160 2.737215 2.165578 39 H 8.159466 6.875068 5.040947 4.648486 3.407315 40 H 6.969200 6.197090 5.910668 4.625131 3.407643 41 H 4.489386 3.780830 4.068924 2.669147 2.148462 42 H 2.686445 3.814083 5.962859 5.789853 6.977713 43 H 2.787665 3.420001 5.059939 5.277174 6.591635 26 27 28 29 30 26 C 0.000000 27 C 1.384591 0.000000 28 C 2.412074 1.403408 0.000000 29 C 2.790977 2.429724 1.403898 0.000000 30 C 2.417581 2.791252 2.412171 1.383993 0.000000 31 C 3.713846 2.449200 1.424808 2.451368 3.714920 32 H 12.401321 13.649036 13.875402 12.877367 11.551632 33 H 9.483190 10.835485 11.410754 10.730006 9.363769 34 H 9.146477 10.437680 10.824566 9.988534 8.633720 35 H 11.656793 12.727690 12.670794 11.519046 10.331191 36 H 6.257357 7.332154 7.327970 6.234710 4.934275 37 H 2.862416 4.193265 5.249335 5.291250 4.308136 38 H 1.085225 2.130850 3.389250 3.876130 3.407550 39 H 2.147732 1.084420 2.158250 3.411286 3.875651 40 H 3.875594 3.411127 2.158420 1.084642 2.147663 41 H 3.396136 3.875598 3.399430 2.146682 1.084436 42 H 8.159714 9.312766 9.449214 8.453026 7.168873 43 H 7.571274 8.828648 9.222333 8.441630 7.119225 31 32 33 34 35 31 C 0.000000 32 H 15.228979 0.000000 33 H 12.824327 4.163140 0.000000 34 H 12.213509 4.922681 3.585994 0.000000 35 H 13.905439 5.375600 6.998100 4.275482 0.000000 36 H 8.642373 6.712944 5.455835 4.527894 5.947595 37 H 6.574890 10.627831 7.193254 7.188677 10.482944 38 H 4.578009 12.395025 9.195903 9.047661 11.902201 39 H 2.670580 14.531115 11.544920 11.252973 13.702425 40 H 2.673253 13.225525 11.370148 10.506551 11.655155 41 H 4.595033 10.809400 8.947536 8.071684 9.450021 42 H 10.769213 4.602769 3.836554 4.496349 6.089389 43 H 10.594522 5.163255 2.771191 4.401711 7.146270 36 37 38 39 40 36 H 0.000000 37 H 5.544202 0.000000 38 H 6.605582 2.180064 0.000000 39 H 8.332872 4.633570 2.455508 0.000000 40 H 6.562670 6.318945 4.960716 4.305067 0.000000 41 H 4.125947 4.796949 4.300126 4.960014 2.481318 42 H 2.723400 6.923553 8.311704 10.233477 8.813826 43 H 3.397978 5.868399 7.502157 9.634350 9.000063 41 42 43 41 H 0.000000 42 H 6.458411 0.000000 43 H 6.641075 1.782255 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): 0.3452183 0.0570162 0.0542914 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 2809.5639706939 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= -0.003000 0.001488 -0.000672 Rot= 1.000000 -0.000023 0.000007 0.000109 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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2717 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 961. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1102 493. Error on total polarization charges = 0.00827 SCF Done: E(RM06L) = -1754.61234611 A.U. after 11 cycles NFock= 11 Conv=0.98D-09 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001305 0.000010855 -0.000017326 2 9 -0.000009164 -0.000006748 -0.000012477 3 9 -0.000025706 -0.000016289 -0.000024706 4 8 0.000060693 0.000051611 -0.000014289 5 1 -0.000049851 -0.000007581 0.000018231 6 7 -0.000010131 -0.000000320 -0.000007218 7 7 -0.000016210 0.000005109 0.000010741 8 7 0.000023837 0.000010105 -0.000025681 9 7 0.000001537 0.000000126 0.000011876 10 7 -0.000011265 -0.000002754 -0.000017783 11 6 0.000011620 -0.000025567 0.000035275 12 6 0.000007160 0.000019679 0.000003284 13 6 -0.000016980 0.000007425 -0.000009169 14 6 -0.000032296 -0.000081135 0.000040074 15 6 -0.000002466 0.000066699 -0.000042858 16 6 -0.000007629 -0.000009764 -0.000003986 17 6 0.000022699 0.000026846 0.000031072 18 6 0.000004430 -0.000025467 0.000007322 19 6 -0.000023515 -0.000011591 -0.000037345 20 6 0.000050569 -0.000015243 0.000071088 21 6 0.000021821 -0.000010254 -0.000017037 22 6 -0.000000201 -0.000011394 0.000004008 23 6 -0.000004131 0.000010963 -0.000004583 24 6 -0.000000170 0.000006227 0.000001881 25 6 -0.000002143 0.000006318 -0.000006198 26 6 -0.000001648 0.000028011 0.000008403 27 6 -0.000002266 0.000021418 -0.000027086 28 6 -0.000008681 0.000001006 -0.000018136 29 6 -0.000000721 -0.000026925 0.000006519 30 6 -0.000004861 -0.000019401 0.000001538 31 6 0.000012895 0.000014810 0.000035022 32 1 0.000005341 0.000003766 -0.000013309 33 1 -0.000002866 -0.000023408 0.000006668 34 1 0.000002264 -0.000013936 -0.000007210 35 1 0.000001032 0.000012750 -0.000012752 36 1 -0.000002362 0.000015519 0.000002875 37 1 -0.000002220 -0.000013402 0.000012991 38 1 0.000004398 -0.000021654 -0.000005774 39 1 -0.000004408 -0.000009632 0.000016670 40 1 -0.000006207 0.000020304 0.000003216 41 1 0.000000889 0.000012150 -0.000013016 42 1 0.000002752 0.000020295 0.000003846 43 1 0.000015465 -0.000019527 0.000005342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081135 RMS 0.000021007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050841 RMS 0.000009925 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= -9.47D-08 DEPred=-1.07D-07 R= 8.87D-01 Trust test= 8.87D-01 RLast= 7.04D-03 DXMaxT set to 3.53D-01 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00156 0.00583 0.00995 0.01107 0.01178 Eigenvalues --- 0.01392 0.01524 0.01572 0.01678 0.01770 Eigenvalues --- 0.01801 0.01828 0.01991 0.02013 0.02048 Eigenvalues --- 0.02054 0.02119 0.02126 0.02128 0.02160 Eigenvalues --- 0.02170 0.02172 0.02190 0.02206 0.02212 Eigenvalues --- 0.02222 0.02261 0.02295 0.02317 0.02322 Eigenvalues --- 0.02398 0.02449 0.02477 0.02488 0.03494 Eigenvalues --- 0.04840 0.05192 0.05510 0.07108 0.07228 Eigenvalues --- 0.08272 0.08442 0.09312 0.12642 0.14383 Eigenvalues --- 0.15798 0.15935 0.15998 0.16000 0.16002 Eigenvalues --- 0.16003 0.16006 0.16009 0.16095 0.16158 Eigenvalues --- 0.16575 0.17462 0.20879 0.22046 0.22628 Eigenvalues --- 0.22970 0.23457 0.23566 0.23667 0.23857 Eigenvalues --- 0.23913 0.24110 0.24778 0.24927 0.24983 Eigenvalues --- 0.25000 0.25115 0.25431 0.25898 0.26103 Eigenvalues --- 0.26538 0.27690 0.29586 0.32771 0.34177 Eigenvalues --- 0.34324 0.34618 0.34849 0.34964 0.35056 Eigenvalues --- 0.35141 0.35195 0.35359 0.35445 0.35599 Eigenvalues --- 0.35652 0.36191 0.36489 0.36958 0.38568 Eigenvalues --- 0.40288 0.41420 0.41496 0.42080 0.42288 Eigenvalues --- 0.43574 0.44204 0.44882 0.45191 0.45673 Eigenvalues --- 0.46203 0.46545 0.46728 0.46974 0.48682 Eigenvalues --- 0.49048 0.49621 0.50966 0.51302 0.52170 Eigenvalues --- 0.53209 0.53753 0.54821 0.55938 0.57555 Eigenvalues --- 0.59274 0.66828 1.22646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.20044846D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.03871 0.42432 -0.43599 -0.06837 0.02871 RFO-DIIS coefs: 0.01262 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086234 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37888 -0.00001 -0.00004 0.00000 -0.00004 3.37884 R2 3.19830 0.00001 -0.00007 0.00005 -0.00002 3.19827 R3 2.54900 0.00002 0.00001 0.00001 0.00002 2.54902 R4 2.58908 -0.00004 0.00006 -0.00010 -0.00004 2.58904 R5 1.82702 0.00005 -0.00004 0.00008 0.00004 1.82706 R6 2.67883 -0.00005 0.00002 -0.00005 -0.00003 2.67880 R7 2.57164 -0.00001 0.00001 -0.00000 0.00000 2.57164 R8 2.49760 -0.00001 0.00004 -0.00003 0.00001 2.49761 R9 2.57342 -0.00002 0.00002 -0.00003 -0.00001 2.57341 R10 2.50361 0.00000 0.00001 -0.00001 -0.00000 2.50361 R11 2.55284 -0.00000 -0.00003 0.00001 -0.00002 2.55282 R12 2.72591 0.00000 0.00003 -0.00002 0.00001 2.72592 R13 2.53854 0.00000 0.00002 -0.00001 0.00001 2.53855 R14 2.54010 -0.00001 -0.00001 0.00000 -0.00001 2.54009 R15 2.20859 -0.00002 0.00001 -0.00001 -0.00000 2.20859 R16 2.04330 0.00002 0.00000 0.00003 0.00003 2.04333 R17 2.04132 0.00002 -0.00001 0.00005 0.00004 2.04135 R18 2.92948 0.00001 0.00000 -0.00001 -0.00001 2.92947 R19 2.05688 0.00002 -0.00002 0.00005 0.00004 2.05692 R20 2.06556 0.00002 -0.00002 0.00004 0.00003 2.06559 R21 2.95092 0.00003 -0.00009 0.00010 0.00002 2.95094 R22 2.79005 -0.00002 -0.00001 -0.00002 -0.00003 2.79003 R23 2.63819 0.00001 -0.00000 0.00002 0.00002 2.63821 R24 2.63535 -0.00003 0.00002 -0.00004 -0.00002 2.63533 R25 2.62381 -0.00001 0.00000 -0.00001 -0.00001 2.62381 R26 2.04690 0.00001 -0.00000 0.00002 0.00002 2.04692 R27 2.63980 -0.00002 -0.00002 -0.00002 -0.00003 2.63977 R28 2.60256 -0.00002 0.00006 -0.00006 0.00000 2.60256 R29 2.05724 0.00002 -0.00000 0.00003 0.00003 2.05727 R30 2.58495 0.00003 0.00001 0.00003 0.00004 2.58499 R31 2.60969 -0.00000 -0.00002 0.00002 -0.00000 2.60969 R32 2.05018 0.00002 -0.00000 0.00003 0.00003 2.05021 R33 2.64723 0.00000 0.00002 -0.00001 0.00001 2.64724 R34 2.04380 0.00002 -0.00001 0.00004 0.00003 2.04382 R35 2.76950 -0.00001 -0.00001 -0.00002 -0.00003 2.76948 R36 2.65083 -0.00001 -0.00000 -0.00001 -0.00001 2.65082 R37 2.65185 -0.00001 -0.00002 -0.00000 -0.00002 2.65183 R38 2.61650 -0.00000 0.00002 -0.00002 0.00001 2.61651 R39 2.05078 0.00002 -0.00001 0.00005 0.00004 2.05082 R40 2.65206 -0.00000 -0.00001 -0.00000 -0.00001 2.65205 R41 2.04926 0.00002 -0.00002 0.00004 0.00003 2.04929 R42 2.65298 -0.00001 0.00001 -0.00002 -0.00001 2.65297 R43 2.69250 0.00002 -0.00000 0.00003 0.00003 2.69252 R44 2.61537 0.00001 0.00001 0.00001 0.00002 2.61539 R45 2.04968 0.00002 -0.00002 0.00004 0.00003 2.04970 R46 2.04929 0.00002 -0.00000 0.00003 0.00003 2.04931 A1 1.54865 -0.00000 0.00001 -0.00001 -0.00000 1.54865 A2 1.89279 -0.00001 0.00000 -0.00004 -0.00003 1.89276 A3 1.78252 -0.00001 0.00003 -0.00004 -0.00001 1.78251 A4 1.77464 -0.00001 0.00008 -0.00009 -0.00002 1.77463 A5 1.91555 0.00001 -0.00005 0.00007 0.00002 1.91557 A6 2.10386 0.00000 0.00005 -0.00003 0.00002 2.10387 A7 2.25563 -0.00001 0.00000 -0.00005 -0.00004 2.25559 A8 1.95389 -0.00000 -0.00001 -0.00000 -0.00002 1.95387 A9 2.02217 0.00001 -0.00008 0.00009 0.00001 2.02218 A10 2.14674 -0.00001 0.00003 -0.00005 -0.00002 2.14672 A11 2.11423 -0.00001 0.00005 -0.00004 0.00001 2.11424 A12 1.92975 -0.00000 0.00001 -0.00002 -0.00001 1.92974 A13 2.21818 -0.00001 0.00003 -0.00003 0.00000 2.21819 A14 2.13524 0.00001 -0.00004 0.00005 0.00000 2.13525 A15 1.94548 0.00001 0.00002 -0.00001 0.00001 1.94549 A16 1.88113 0.00000 -0.00003 0.00004 0.00001 1.88114 A17 1.91234 -0.00001 0.00003 -0.00009 -0.00006 1.91228 A18 1.92704 -0.00000 0.00002 -0.00001 0.00001 1.92705 A19 1.88555 0.00000 -0.00000 0.00003 0.00002 1.88557 A20 1.91232 0.00000 -0.00003 0.00004 0.00001 1.91232 A21 1.81943 0.00001 0.00001 0.00001 0.00003 1.81945 A22 1.94098 0.00000 -0.00002 0.00003 0.00002 1.94100 A23 1.95772 -0.00000 -0.00009 0.00011 0.00002 1.95774 A24 1.89882 -0.00001 0.00011 -0.00015 -0.00004 1.89879 A25 1.93590 -0.00001 0.00001 -0.00007 -0.00006 1.93584 A26 1.90899 0.00001 -0.00002 0.00005 0.00003 1.90902 A27 2.09046 -0.00001 0.00003 -0.00003 -0.00000 2.09046 A28 2.11816 -0.00000 0.00004 -0.00004 -0.00000 2.11816 A29 2.06804 0.00001 -0.00006 0.00006 -0.00000 2.06804 A30 2.08000 -0.00001 0.00002 -0.00002 -0.00000 2.08000 A31 2.12417 0.00001 0.00001 0.00003 0.00004 2.12421 A32 2.07744 -0.00000 -0.00002 -0.00001 -0.00004 2.07740 A33 2.06796 0.00000 -0.00001 0.00001 -0.00000 2.06796 A34 2.08723 -0.00001 0.00002 -0.00002 -0.00001 2.08723 A35 2.12721 0.00001 -0.00000 0.00002 0.00001 2.12723 A36 2.05543 -0.00001 0.00006 -0.00006 0.00001 2.05543 A37 2.07426 0.00001 -0.00007 0.00008 0.00001 2.07427 A38 2.15265 -0.00001 0.00001 -0.00002 -0.00002 2.15263 A39 2.11584 0.00001 -0.00013 0.00012 -0.00001 2.11583 A40 2.05997 0.00001 -0.00006 0.00007 0.00000 2.05998 A41 2.10372 0.00000 -0.00005 0.00005 -0.00000 2.10372 A42 2.11772 -0.00002 0.00012 -0.00012 -0.00000 2.11772 A43 2.23363 -0.00002 -0.00003 0.00002 -0.00001 2.23362 A44 2.04316 0.00001 -0.00000 0.00002 0.00001 2.04318 A45 2.00618 0.00001 0.00003 -0.00003 -0.00001 2.00618 A46 1.96644 0.00001 0.00001 0.00001 0.00002 1.96646 A47 2.18558 -0.00001 -0.00002 -0.00000 -0.00002 2.18556 A48 2.12975 0.00001 0.00002 -0.00001 0.00001 2.12976 A49 1.95155 -0.00000 0.00001 -0.00001 0.00000 1.95155 A50 2.09877 0.00000 0.00001 0.00001 0.00002 2.09880 A51 2.23282 -0.00000 -0.00003 0.00000 -0.00003 2.23279 A52 2.00406 0.00000 -0.00001 0.00001 -0.00000 2.00406 A53 2.09684 -0.00001 0.00004 -0.00003 0.00001 2.09685 A54 2.18226 0.00000 -0.00002 0.00002 -0.00001 2.18226 A55 2.12070 -0.00000 -0.00002 -0.00001 -0.00002 2.12068 A56 2.08582 0.00000 -0.00000 0.00001 0.00001 2.08583 A57 2.07666 -0.00000 0.00002 -0.00001 0.00001 2.07667 A58 2.10775 0.00000 -0.00001 0.00000 -0.00001 2.10774 A59 2.10275 -0.00000 0.00000 -0.00002 -0.00001 2.10273 A60 2.07268 0.00000 0.00001 0.00002 0.00003 2.07270 A61 2.09092 0.00000 -0.00001 0.00002 0.00001 2.09093 A62 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A63 2.09085 -0.00000 0.00001 -0.00001 -0.00001 2.09084 A64 2.09230 -0.00001 0.00002 -0.00002 -0.00000 2.09229 A65 2.09421 0.00000 -0.00001 0.00001 -0.00000 2.09421 A66 2.09668 0.00000 -0.00000 0.00001 0.00000 2.09668 A67 2.09119 0.00000 -0.00001 0.00001 -0.00000 2.09119 A68 2.09010 -0.00000 0.00001 -0.00001 -0.00001 2.09010 A69 2.10189 0.00000 0.00000 0.00000 0.00001 2.10189 A70 2.10754 -0.00000 -0.00000 -0.00000 -0.00000 2.10754 A71 2.07510 0.00000 0.00001 0.00000 0.00002 2.07511 A72 2.10054 0.00000 -0.00001 -0.00000 -0.00001 2.10053 A73 3.14097 0.00000 0.00002 -0.00001 0.00001 3.14098 A74 3.14203 -0.00002 -0.00010 -0.00039 -0.00049 3.14154 D1 -0.01425 -0.00000 -0.00007 0.00008 0.00001 -0.01424 D2 3.07091 -0.00000 0.00001 -0.00000 0.00001 3.07092 D3 0.00509 0.00000 0.00007 -0.00008 -0.00002 0.00507 D4 3.13727 0.00000 -0.00016 -0.00000 -0.00017 3.13710 D5 -2.97929 -0.00001 0.00046 -0.00051 -0.00005 -2.97935 D6 -0.93604 -0.00002 0.00059 -0.00067 -0.00007 -0.93612 D7 1.20808 -0.00000 0.00048 -0.00049 -0.00001 1.20807 D8 0.00375 -0.00001 -0.00009 0.00001 -0.00008 0.00367 D9 3.13514 -0.00000 0.00001 -0.00003 -0.00002 3.13513 D10 -0.01242 0.00000 0.00004 0.00001 0.00005 -0.01237 D11 3.13314 0.00000 0.00007 -0.00009 -0.00002 3.13312 D12 -0.01358 -0.00001 -0.00007 0.00003 -0.00004 -0.01363 D13 -3.03051 -0.00000 -0.00011 0.00013 0.00002 -3.03049 D14 0.00610 0.00001 0.00010 -0.00002 0.00008 0.00618 D15 -3.12550 0.00000 0.00000 0.00001 0.00001 -3.12549 D16 0.01731 0.00000 0.00002 -0.00002 -0.00001 0.01731 D17 -3.12802 0.00000 -0.00001 0.00007 0.00006 -3.12797 D18 3.02019 -0.00000 0.00007 -0.00014 -0.00007 3.02013 D19 -0.12515 0.00000 0.00004 -0.00004 -0.00000 -0.12515 D20 1.72180 -0.00000 -0.00005 -0.00004 -0.00009 1.72171 D21 -0.39546 -0.00000 -0.00007 -0.00005 -0.00012 -0.39558 D22 -2.47523 0.00000 -0.00002 -0.00007 -0.00010 -2.47533 D23 -1.26811 0.00000 -0.00010 0.00007 -0.00003 -1.26814 D24 2.89781 0.00000 -0.00012 0.00006 -0.00005 2.89776 D25 0.81804 0.00000 -0.00007 0.00004 -0.00003 0.81801 D26 0.01965 0.00000 0.00006 -0.00005 0.00001 0.01966 D27 -3.06757 0.00000 -0.00002 0.00003 0.00001 -3.06757 D28 -0.01608 0.00000 -0.00001 -0.00001 -0.00002 -0.01610 D29 3.13166 0.00000 0.00002 0.00006 0.00008 3.13174 D30 1.18846 -0.00000 0.00002 -0.00007 -0.00005 1.18841 D31 -0.88378 -0.00000 -0.00001 -0.00005 -0.00006 -0.88384 D32 -2.98428 -0.00000 -0.00007 0.00003 -0.00005 -2.98433 D33 -3.00440 0.00000 0.00001 -0.00004 -0.00003 -3.00443 D34 1.20654 -0.00000 -0.00003 -0.00001 -0.00004 1.20650 D35 -0.89396 -0.00000 -0.00009 0.00006 -0.00002 -0.89398 D36 -0.91350 0.00000 -0.00002 0.00002 0.00000 -0.91349 D37 -2.98574 0.00000 -0.00006 0.00005 -0.00001 -2.98575 D38 1.19694 0.00000 -0.00012 0.00012 0.00001 1.19695 D39 -0.08737 -0.00000 0.00004 -0.00012 -0.00008 -0.08745 D40 -3.10463 -0.00000 -0.00004 -0.00002 -0.00006 -3.10469 D41 1.90686 0.00000 0.00012 -0.00017 -0.00006 1.90680 D42 -1.11040 0.00000 0.00003 -0.00007 -0.00004 -1.11044 D43 -2.25927 -0.00001 0.00019 -0.00032 -0.00013 -2.25940 D44 1.00665 -0.00001 0.00011 -0.00022 -0.00011 1.00654 D45 0.20955 -0.00000 -0.00022 0.00005 -0.00017 0.20938 D46 -2.95523 -0.00000 -0.00025 0.00009 -0.00016 -2.95539 D47 -1.81709 -0.00001 -0.00019 0.00001 -0.00018 -1.81727 D48 1.30132 -0.00000 -0.00022 0.00005 -0.00017 1.30115 D49 2.37164 0.00001 -0.00032 0.00021 -0.00012 2.37152 D50 -0.79314 0.00001 -0.00035 0.00025 -0.00011 -0.79325 D51 -3.03849 0.00000 -0.00008 0.00009 0.00000 -3.03849 D52 0.04209 -0.00000 0.00001 -0.00002 -0.00001 0.04208 D53 -0.01768 0.00000 0.00000 -0.00002 -0.00001 -0.01769 D54 3.06290 -0.00000 0.00010 -0.00013 -0.00002 3.06288 D55 -0.00914 -0.00000 0.00007 -0.00005 0.00002 -0.00913 D56 3.06892 -0.00000 0.00015 -0.00017 -0.00001 3.06890 D57 -3.02795 -0.00000 -0.00002 0.00006 0.00003 -3.02792 D58 0.05011 -0.00000 0.00006 -0.00006 0.00000 0.05011 D59 -3.13811 -0.00000 -0.00003 -0.00000 -0.00004 -3.13814 D60 -0.03903 0.00000 -0.00006 0.00007 0.00001 -0.03901 D61 0.06285 0.00000 -0.00013 0.00010 -0.00003 0.06282 D62 -3.12126 0.00000 -0.00015 0.00018 0.00002 -3.12123 D63 -3.12158 -0.00000 0.00003 0.00002 0.00004 -3.12153 D64 0.06279 -0.00000 0.00011 -0.00009 0.00002 0.06281 D65 0.06299 -0.00000 0.00005 -0.00006 -0.00001 0.06298 D66 -3.03583 -0.00000 0.00013 -0.00016 -0.00003 -3.03587 D67 -0.03025 0.00000 0.00001 -0.00002 -0.00000 -0.03025 D68 3.06649 0.00000 -0.00007 0.00010 0.00003 3.06652 D69 3.05061 0.00000 0.00001 -0.00004 -0.00003 3.05058 D70 -0.02588 0.00000 -0.00007 0.00008 0.00000 -0.02587 D71 0.03579 -0.00000 -0.00015 0.00012 -0.00003 0.03577 D72 3.11596 0.00000 -0.00006 0.00003 -0.00003 3.11594 D73 -3.08303 -0.00000 -0.00012 0.00008 -0.00003 -3.08306 D74 -0.00286 -0.00000 -0.00003 -0.00001 -0.00003 -0.00289 D75 0.00497 -0.00000 -0.00005 0.00007 0.00002 0.00500 D76 3.14007 -0.00000 -0.00008 -0.00000 -0.00008 3.13999 D77 -3.12631 0.00000 0.00020 -0.00001 0.00019 -3.12611 D78 0.00879 -0.00000 0.00017 -0.00009 0.00008 0.00887 D79 -3.09601 0.00001 0.00143 0.00012 0.00155 -3.09446 D80 0.04309 0.00001 0.00138 0.00015 0.00154 0.04463 D81 0.05240 0.00001 0.00146 0.00020 0.00166 0.05406 D82 -3.09168 0.00001 0.00142 0.00023 0.00165 -3.09003 D83 3.14070 0.00000 -0.00001 0.00002 0.00002 3.14072 D84 0.00399 0.00000 0.00011 0.00003 0.00014 0.00414 D85 0.00159 0.00000 0.00004 -0.00001 0.00003 0.00162 D86 -3.13512 0.00000 0.00016 -0.00000 0.00015 -3.13496 D87 -3.14074 -0.00000 -0.00000 -0.00002 -0.00002 -3.14076 D88 0.00104 -0.00000 0.00002 -0.00003 -0.00001 0.00102 D89 -0.00158 -0.00000 -0.00004 0.00001 -0.00003 -0.00161 D90 3.14020 -0.00000 -0.00002 -0.00000 -0.00002 3.14017 D91 -0.00064 -0.00000 -0.00001 -0.00001 -0.00002 -0.00066 D92 -3.14043 0.00000 0.00002 0.00001 0.00004 -3.14039 D93 3.13615 -0.00000 -0.00013 -0.00001 -0.00014 3.13601 D94 -0.00363 -0.00000 -0.00009 0.00001 -0.00008 -0.00372 D95 -0.00034 0.00000 -0.00001 0.00002 0.00001 -0.00032 D96 -3.14069 0.00000 0.00002 0.00003 0.00004 -3.14064 D97 3.13946 -0.00000 -0.00004 -0.00000 -0.00004 3.13941 D98 -0.00089 0.00000 -0.00002 0.00001 -0.00001 -0.00091 D99 0.00035 -0.00000 0.00000 -0.00002 -0.00002 0.00033 D100 -3.14116 -0.00000 -0.00001 -0.00001 -0.00002 -3.14118 D101 3.14070 -0.00000 -0.00002 -0.00002 -0.00005 3.14065 D102 -0.00081 -0.00000 -0.00003 -0.00002 -0.00005 -0.00086 D103 0.00063 0.00000 0.00002 -0.00000 0.00002 0.00065 D104 -3.14116 0.00000 0.00000 0.00001 0.00002 -3.14114 D105 -3.14106 0.00000 0.00004 -0.00001 0.00003 -3.14103 D106 0.00035 0.00000 0.00002 0.00001 0.00002 0.00037 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005287 0.000006 NO RMS Displacement 0.000862 0.000004 NO Predicted change in Energy=-5.342177D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185501 5.354815 7.777492 2 9 0 0.038098 7.363641 1.078173 3 9 0 2.835253 10.168840 4.824768 4 8 0 2.574803 5.935154 5.054652 5 1 0 1.624543 5.756884 5.052614 6 7 0 4.937669 6.174411 1.641094 7 7 0 4.791992 8.218493 2.631347 8 7 0 4.642897 7.223228 3.548783 9 7 0 1.778597 7.734827 8.788916 10 7 0 0.068704 9.103714 16.075674 11 6 0 4.968945 7.528956 1.513999 12 6 0 4.720418 6.021888 2.935844 13 6 0 4.286170 7.530520 4.912276 14 6 0 2.768245 7.335545 5.159318 15 6 0 1.976069 8.099670 4.051586 16 6 0 1.293670 7.382235 3.067382 17 6 0 0.697275 8.070330 2.019214 18 6 0 0.720593 9.465024 1.944218 19 6 0 1.424819 10.147878 2.910913 20 6 0 2.051093 9.487047 3.931837 21 6 0 2.379250 7.854101 6.485814 22 6 0 2.094654 7.134371 7.629547 23 6 0 1.811520 5.509992 9.420799 24 6 0 1.630326 6.849329 9.789251 25 6 0 1.296142 7.312813 11.138815 26 6 0 1.189637 6.419673 12.215235 27 6 0 0.874036 6.874499 13.484343 28 6 0 0.658206 8.244218 13.700746 29 6 0 0.763558 9.146515 12.630383 30 6 0 1.079567 8.680535 11.366079 31 6 0 0.334360 8.716771 15.005329 32 1 0 5.136250 8.028092 0.569519 33 1 0 4.616312 5.090904 3.473753 34 1 0 1.264327 6.299450 3.069457 35 1 0 0.153681 9.958223 1.156471 36 1 0 2.324608 8.931834 6.597922 37 1 0 1.729933 4.631504 10.046372 38 1 0 1.358224 5.357745 12.068117 39 1 0 0.794306 6.178964 14.312518 40 1 0 0.596712 10.204752 12.800016 41 1 0 1.163586 9.369882 10.533148 42 1 0 4.572912 8.562449 5.106393 43 1 0 4.827541 6.866280 5.590874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316256 0.000000 3 F 5.684681 5.452540 0.000000 4 O 2.811086 4.928270 4.247915 0.000000 5 H 2.810923 4.571068 4.580730 0.966840 0.000000 6 N 6.775067 5.073159 5.523712 4.158456 4.773846 7 N 6.440284 5.073720 3.527575 4.000247 4.685594 8 N 5.235622 5.227601 3.684067 2.864226 3.677246 9 N 2.617825 7.913450 4.770263 4.221077 4.230359 10 N 9.348525 15.098141 11.634912 11.738111 11.624532 11 C 7.190674 4.952831 4.741606 4.561617 5.181416 12 C 5.505665 5.213000 4.931440 3.016710 3.759707 13 C 4.166049 5.724886 3.012234 2.343980 3.201522 14 C 3.334324 4.910218 2.853765 1.417558 1.952335 15 C 4.632544 3.624729 2.370121 2.459625 2.571823 16 C 5.204895 2.352395 3.637314 2.772110 2.586965 17 C 6.538088 1.348882 4.104367 4.159084 3.925987 18 C 7.284700 2.373108 3.642076 5.056964 4.922353 19 C 6.872821 3.610250 2.377521 4.864682 4.889539 20 C 5.646456 4.087103 1.370063 3.761773 3.918189 21 C 2.820000 5.913048 2.885313 2.401838 2.649899 22 C 1.788005 6.870408 4.198008 2.880755 2.959570 23 C 1.692454 8.728141 6.623925 4.452707 4.379149 24 C 2.566898 8.870321 6.092380 4.913672 4.860987 25 C 3.990389 10.139121 7.098799 6.367884 6.290516 26 C 4.671107 11.236160 8.448864 7.309404 7.206356 27 C 6.049590 12.443919 9.470338 8.650703 8.538523 28 C 6.765074 12.668438 9.339523 9.152052 9.050459 29 C 6.320559 11.711469 8.140313 8.425268 8.345865 30 C 5.016121 10.424006 6.934424 7.043221 6.978866 31 C 8.183587 13.995871 10.583326 10.572272 10.463366 32 H 8.234573 5.166370 5.290041 5.572954 6.130955 33 H 4.949814 5.644837 5.548229 2.716571 3.447756 34 H 4.889426 2.569310 4.530023 2.406463 2.087354 35 H 8.316103 2.598335 4.548801 6.102683 5.915624 36 H 3.769058 6.176973 2.221490 3.379996 3.599774 37 H 2.424570 9.526567 7.690837 5.227865 5.120078 38 H 4.369652 11.249232 8.820111 7.141579 7.031892 39 H 6.732103 13.308764 10.492949 9.430678 9.306624 40 H 7.160439 12.074169 8.283534 9.062724 8.992340 41 H 4.975814 9.730791 6.001534 6.618370 6.580463 42 H 4.808681 6.182899 2.383121 3.301181 4.070254 43 H 3.747825 6.599288 3.932307 2.495867 3.432153 6 7 8 9 10 6 N 0.000000 7 N 2.275982 0.000000 8 N 2.196857 1.361789 0.000000 9 N 7.969064 6.872419 5.993742 0.000000 10 N 15.512728 14.277360 13.467832 7.608839 0.000000 11 C 1.360854 1.324855 2.083296 7.946390 15.444566 12 C 1.321679 2.218764 1.350897 6.771036 14.275548 13 C 3.600571 2.435529 1.442497 4.621471 12.036753 14 C 4.293312 3.356454 2.474016 3.783228 11.383356 15 C 4.276466 3.156045 2.851829 4.755460 12.215763 16 C 4.095346 3.623219 3.387381 5.752863 13.178760 17 C 4.660303 4.142870 4.315680 6.863722 14.108403 18 C 5.357588 4.313036 4.794241 7.138827 14.151098 19 C 5.453530 3.890828 4.395052 6.363874 13.275551 20 C 4.955137 3.288318 3.462522 5.170662 12.310548 21 C 5.730460 4.561910 3.761416 2.383126 9.943117 22 C 6.698195 5.782124 4.811868 1.343345 8.906169 23 C 8.410592 7.894039 6.740359 2.313060 7.761419 24 C 8.819665 7.943950 6.939656 1.344158 6.858574 25 C 10.235398 9.242199 8.295624 2.435751 5.393192 26 C 11.221424 10.395366 9.363659 3.717010 4.833587 27 C 12.540565 11.616550 10.632088 4.858542 3.511831 28 C 12.962758 11.816110 10.953655 5.063678 2.593556 29 C 12.125225 10.819900 10.061003 4.216638 3.514923 30 C 10.758296 9.502165 8.713851 2.832804 4.835412 31 C 14.361644 13.161846 12.330718 6.457076 1.168733 32 H 2.150312 2.099023 3.125254 8.883598 16.348634 33 H 2.153113 3.243813 2.133809 6.579811 13.985414 34 H 3.943259 4.039690 3.535231 5.919206 13.358709 35 H 6.118711 5.168738 5.775501 8.114066 14.943896 36 H 6.245127 4.725522 4.194169 2.555662 9.744046 37 H 9.127914 8.787792 7.577668 3.348757 7.688487 38 H 11.054509 10.441613 9.319236 4.071903 5.635217 39 H 13.331633 12.513630 11.478682 5.822346 3.491330 40 H 12.633649 11.177989 10.528362 4.856573 3.495857 41 H 10.174643 8.770946 8.092904 2.468601 5.655900 42 H 4.224224 2.508417 2.055374 4.696182 11.870383 43 H 4.011430 3.254005 2.081260 4.503099 11.729607 11 12 13 14 15 11 C 0.000000 12 C 2.086782 0.000000 13 C 3.466190 2.524050 0.000000 14 C 4.262492 3.237362 1.550207 0.000000 15 C 3.965144 3.618496 2.530076 1.561569 0.000000 16 C 3.992765 3.689234 3.518619 2.559833 1.396080 17 C 4.335378 4.606735 4.641269 3.832633 2.401398 18 C 4.688491 5.370020 5.026432 4.366283 2.807386 19 C 4.622873 5.280662 4.363868 3.843089 2.408353 20 C 4.265434 4.486049 3.128071 2.578755 1.394555 21 C 5.615264 4.630374 2.493405 1.476418 2.479582 22 C 6.768839 5.492095 3.513294 2.568313 3.707785 23 C 8.750030 7.125894 5.525685 4.733728 5.963384 24 C 8.949194 7.563235 5.594856 4.792447 5.882490 25 C 10.304042 8.982254 6.910676 6.158083 7.163118 26 C 11.403076 9.936386 8.009726 7.288127 8.371740 27 C 12.668297 11.260215 9.249506 8.550242 9.575617 28 C 12.946462 11.718509 9.534605 8.844996 9.739813 29 C 11.994823 10.927220 8.636516 7.944508 8.727075 30 C 10.654431 9.559973 7.297699 6.571493 7.392086 31 C 14.314547 13.121447 10.903839 10.235991 11.093264 32 H 1.081281 3.130058 4.453061 5.210884 4.702834 33 H 3.147869 1.080239 2.851328 3.360788 4.044434 34 H 4.201825 3.469793 3.747407 2.775389 2.170702 35 H 5.405177 6.286175 6.089112 5.453180 3.893200 36 H 5.899734 5.255332 2.941566 2.194205 2.701445 37 H 9.575376 7.838098 6.426319 5.680953 6.930095 38 H 11.364016 9.754171 8.031181 7.323343 8.494978 39 H 13.529678 12.036102 10.118516 9.434786 10.505827 40 H 12.395583 11.480557 9.109339 8.445601 9.103242 41 H 9.960664 9.032119 6.687899 5.965863 6.654639 42 H 3.759022 3.344771 1.088475 2.182869 2.840840 43 H 4.132801 2.788128 1.093065 2.155724 3.467210 16 17 18 19 20 16 C 0.000000 17 C 1.388458 0.000000 18 C 2.434733 1.396904 0.000000 19 C 2.773168 2.375006 1.377216 0.000000 20 C 2.398168 2.738255 2.391934 1.367919 0.000000 21 C 3.617571 4.777689 5.096304 4.353420 3.049098 22 C 4.638574 5.857006 6.296266 5.638742 4.382926 23 C 6.643746 7.910772 8.528286 8.002382 6.782555 24 C 6.751359 7.920536 8.319497 7.631133 6.437694 25 C 8.071732 9.170582 9.460649 8.703592 7.565565 26 C 9.198944 10.340499 10.723244 10.026227 8.874997 27 C 10.437767 11.528679 11.828308 11.082229 9.973026 28 C 10.687154 11.682891 11.819908 10.983265 9.945669 29 C 9.738824 10.665808 10.690998 9.793268 8.799909 30 C 8.402369 9.374560 9.461277 8.588488 7.540708 31 C 12.050554 13.007258 13.088227 12.227512 11.232217 32 H 4.628376 4.669893 4.842788 4.873431 4.790817 33 H 4.056512 5.133373 6.053845 6.006280 5.110408 34 H 1.083185 2.135550 3.403332 3.855034 3.394625 35 H 3.403949 2.145684 1.088659 2.174817 3.394825 36 H 3.991091 4.935075 4.951174 3.985275 2.736984 37 H 7.514197 8.793586 9.488234 9.024314 7.814536 38 H 9.225831 10.429545 10.943932 10.334611 9.150423 39 H 11.320349 12.438327 12.797596 12.089103 10.967290 40 H 10.157584 10.990521 10.881677 9.923878 9.015260 41 H 7.726923 8.625158 8.600874 7.666289 6.661734 42 H 4.037809 4.979299 5.065014 4.152615 2.931559 43 H 4.372924 5.591564 6.076067 5.434114 4.162870 21 22 23 24 25 21 C 0.000000 22 C 1.380989 0.000000 23 C 3.798854 2.434615 0.000000 24 C 3.533150 2.227368 1.400860 0.000000 25 C 4.807965 3.603390 2.543100 1.465544 0.000000 26 C 6.024867 4.728465 3.003853 2.502841 1.402755 27 C 7.225282 5.986324 4.387841 3.771779 2.423179 28 C 7.427613 6.336766 5.208078 4.265036 2.799638 29 C 6.483558 5.552378 4.962253 3.755048 2.422991 30 C 5.117534 4.169256 3.791071 2.478516 1.403289 31 C 8.803857 7.746275 6.606997 5.689845 4.224459 32 H 6.529461 7.739124 9.784671 9.934004 11.268010 33 H 4.659637 5.273058 6.588615 7.203727 8.643702 34 H 3.915545 4.709667 6.423567 6.752182 8.132801 35 H 6.146738 7.324086 9.530703 9.293578 10.389928 36 H 1.084925 2.085186 4.465522 3.873427 4.929369 37 H 4.846062 3.498343 1.081545 2.234900 2.927631 38 H 6.199709 4.837316 2.690158 2.737169 2.165583 39 H 8.159376 6.875013 5.040949 4.648469 3.407322 40 H 6.969372 6.197162 5.910637 4.625141 3.407653 41 H 4.489582 3.780912 4.068893 2.669161 2.148474 42 H 2.686394 3.814115 5.962958 5.789883 6.977745 43 H 2.787622 3.420048 5.060061 5.277200 6.591648 26 27 28 29 30 26 C 0.000000 27 C 1.384596 0.000000 28 C 2.412079 1.403404 0.000000 29 C 2.790978 2.429714 1.403893 0.000000 30 C 2.417577 2.791246 2.412175 1.384002 0.000000 31 C 3.713863 2.449207 1.424822 2.451379 3.714940 32 H 12.401027 13.648806 13.875471 12.877723 11.551972 33 H 9.482681 10.835025 11.410582 10.730125 9.363911 34 H 9.146874 10.438049 10.824686 9.988387 8.633519 35 H 11.657221 12.728107 12.670880 11.518745 10.330821 36 H 6.257261 7.332092 7.328016 6.234866 4.934430 37 H 2.862418 4.193236 5.249262 5.291154 4.308046 38 H 1.085245 2.130887 3.389282 3.876151 3.407557 39 H 2.147748 1.084435 2.158254 3.411287 3.875659 40 H 3.875609 3.411128 2.158423 1.084656 2.147687 41 H 3.396149 3.875607 3.399442 2.146697 1.084450 42 H 8.159269 9.312406 9.449291 8.453563 7.169454 43 H 7.570731 8.828200 9.222369 8.442163 7.119820 31 32 33 34 35 31 C 0.000000 32 H 15.229085 0.000000 33 H 12.824167 4.163169 0.000000 34 H 12.213653 4.922365 3.586063 0.000000 35 H 13.905564 5.375492 6.998262 4.275473 0.000000 36 H 8.642443 6.712952 5.455739 4.528103 5.947755 37 H 6.574822 10.627819 7.193160 7.188615 10.482788 38 H 4.578053 12.394433 9.195077 9.048288 11.902913 39 H 2.670581 14.530718 11.544281 11.253527 13.703093 40 H 2.673260 13.226121 11.370479 10.506230 11.654578 41 H 4.595059 10.810012 8.947963 8.071208 9.449240 42 H 10.769311 4.602837 3.836538 4.496333 6.089308 43 H 10.594572 5.163246 2.771060 4.401742 7.146258 36 37 38 39 40 36 H 0.000000 37 H 5.544211 0.000000 38 H 6.605380 2.180148 0.000000 39 H 8.332773 4.633576 2.455553 0.000000 40 H 6.562919 6.318847 4.960751 4.305076 0.000000 41 H 4.126241 4.796867 4.300147 4.960037 2.481338 42 H 2.723229 6.923745 8.310833 10.232868 8.814712 43 H 3.397842 5.868633 7.501101 9.633611 9.000946 41 42 43 41 H 0.000000 42 H 6.459499 0.000000 43 H 6.642189 1.782287 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): 0.3452317 0.0570168 0.0542907 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 2809.5722264620 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= -0.001361 0.000730 -0.000384 Rot= 1.000000 -0.000012 0.000004 0.000050 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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 64. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1906 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 64. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1698 220. Error on total polarization charges = 0.00827 SCF Done: E(RM06L) = -1754.61234617 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 0.000000488 0.000004530 -0.000016543 2 9 -0.000008350 -0.000005191 -0.000008452 3 9 -0.000019257 -0.000007399 -0.000017367 4 8 0.000035669 0.000044296 -0.000017593 5 1 -0.000030977 -0.000007577 0.000014180 6 7 -0.000000934 0.000000265 -0.000000018 7 7 -0.000006925 0.000002664 0.000010974 8 7 0.000015467 0.000013490 -0.000012793 9 7 -0.000000745 -0.000000719 0.000007407 10 7 0.000005504 0.000000210 -0.000010358 11 6 0.000003815 -0.000022751 0.000018894 12 6 0.000001624 0.000007597 -0.000003715 13 6 0.000001643 0.000008011 -0.000007137 14 6 -0.000022870 -0.000069403 0.000036738 15 6 -0.000008926 0.000055288 -0.000047033 16 6 -0.000007001 -0.000017523 0.000000389 17 6 0.000021562 0.000013921 0.000024508 18 6 0.000001755 -0.000005530 0.000002362 19 6 -0.000018978 -0.000018903 -0.000027000 20 6 0.000040034 -0.000009164 0.000051073 21 6 0.000014214 0.000002280 -0.000006474 22 6 0.000001391 -0.000003869 0.000000706 23 6 -0.000007232 0.000005362 0.000011885 24 6 0.000002801 -0.000000611 -0.000007037 25 6 -0.000001943 0.000001777 -0.000003858 26 6 -0.000004641 0.000016977 0.000013055 27 6 0.000001128 0.000007725 -0.000020302 28 6 0.000003939 0.000006047 -0.000006364 29 6 0.000001493 -0.000016801 0.000000545 30 6 -0.000006487 -0.000002519 0.000003504 31 6 -0.000018817 0.000006888 0.000015392 32 1 0.000003502 0.000000240 -0.000004587 33 1 -0.000000585 -0.000011961 0.000000463 34 1 0.000004685 -0.000005885 -0.000002063 35 1 0.000005402 0.000007813 -0.000006410 36 1 -0.000002406 0.000004233 0.000000555 37 1 -0.000000452 -0.000004137 0.000007078 38 1 0.000001394 -0.000009736 -0.000003397 39 1 -0.000003099 -0.000003770 0.000008880 40 1 -0.000003840 0.000011745 0.000000804 41 1 -0.000000126 0.000005222 -0.000005981 42 1 -0.000001396 0.000008284 0.000002362 43 1 0.000008480 -0.000011415 0.000002725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069403 RMS 0.000015550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037524 RMS 0.000006979 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= -5.88D-08 DEPred=-5.34D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.31D-03 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00137 0.00583 0.00997 0.01098 0.01177 Eigenvalues --- 0.01269 0.01521 0.01578 0.01675 0.01774 Eigenvalues --- 0.01800 0.01827 0.02003 0.02041 0.02048 Eigenvalues --- 0.02114 0.02120 0.02126 0.02140 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02210 0.02214 Eigenvalues --- 0.02238 0.02276 0.02302 0.02316 0.02362 Eigenvalues --- 0.02448 0.02474 0.02485 0.03132 0.03462 Eigenvalues --- 0.05071 0.05344 0.05525 0.07101 0.07211 Eigenvalues --- 0.08295 0.08435 0.09334 0.12671 0.14259 Eigenvalues --- 0.15792 0.15954 0.15999 0.15999 0.16001 Eigenvalues --- 0.16003 0.16006 0.16012 0.16051 0.16183 Eigenvalues --- 0.16771 0.17321 0.20632 0.22054 0.22662 Eigenvalues --- 0.22964 0.23511 0.23591 0.23722 0.23916 Eigenvalues --- 0.23984 0.24012 0.24664 0.24929 0.24986 Eigenvalues --- 0.25007 0.25033 0.25600 0.25807 0.26103 Eigenvalues --- 0.26668 0.28086 0.29917 0.32660 0.34055 Eigenvalues --- 0.34302 0.34676 0.34842 0.35014 0.35046 Eigenvalues --- 0.35140 0.35181 0.35290 0.35436 0.35598 Eigenvalues --- 0.35643 0.36122 0.36469 0.37500 0.38660 Eigenvalues --- 0.39900 0.40693 0.41451 0.41747 0.42293 Eigenvalues --- 0.43778 0.44131 0.44280 0.45203 0.45397 Eigenvalues --- 0.46175 0.46382 0.46657 0.46781 0.48929 Eigenvalues --- 0.49123 0.49846 0.50949 0.51264 0.52069 Eigenvalues --- 0.53129 0.53771 0.54381 0.54868 0.55944 Eigenvalues --- 0.59071 0.66322 1.22493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.09289470D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.98219 -0.63910 -0.47876 0.03594 0.09973 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00127163 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 3 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 3.37884 -0.00000 -0.00003 -0.00001 -0.00005 3.37879 R2 3.19827 0.00001 -0.00003 0.00004 0.00001 3.19828 R3 2.54902 0.00001 0.00002 0.00002 0.00003 2.54905 R4 2.58904 -0.00003 -0.00005 -0.00007 -0.00012 2.58893 R5 1.82706 0.00003 0.00005 0.00001 0.00007 1.82713 R6 2.67880 -0.00004 -0.00004 -0.00006 -0.00010 2.67870 R7 2.57164 -0.00001 0.00001 -0.00002 -0.00001 2.57163 R8 2.49761 -0.00001 0.00002 -0.00000 0.00001 2.49763 R9 2.57341 -0.00001 -0.00001 -0.00002 -0.00002 2.57339 R10 2.50361 0.00000 -0.00001 0.00001 0.00000 2.50362 R11 2.55282 0.00001 -0.00002 0.00001 -0.00001 2.55281 R12 2.72592 -0.00000 0.00001 0.00002 0.00002 2.72595 R13 2.53855 0.00000 0.00001 -0.00001 0.00001 2.53856 R14 2.54009 -0.00000 -0.00001 0.00001 0.00000 2.54009 R15 2.20859 -0.00001 -0.00001 -0.00000 -0.00001 2.20858 R16 2.04333 0.00001 0.00004 -0.00001 0.00003 2.04336 R17 2.04135 0.00001 0.00005 -0.00001 0.00004 2.04139 R18 2.92947 0.00001 -0.00003 0.00007 0.00004 2.92950 R19 2.05692 0.00001 0.00005 -0.00001 0.00004 2.05696 R20 2.06559 0.00001 0.00004 0.00000 0.00004 2.06564 R21 2.95094 0.00003 0.00001 0.00013 0.00013 2.95107 R22 2.79003 -0.00001 -0.00001 -0.00005 -0.00007 2.78996 R23 2.63821 0.00001 0.00002 0.00000 0.00002 2.63823 R24 2.63533 -0.00002 -0.00002 -0.00003 -0.00005 2.63528 R25 2.62381 -0.00001 -0.00001 -0.00001 -0.00002 2.62379 R26 2.04692 0.00000 0.00004 -0.00001 0.00002 2.04694 R27 2.63977 -0.00001 -0.00004 0.00000 -0.00003 2.63973 R28 2.60256 -0.00002 0.00000 -0.00003 -0.00003 2.60253 R29 2.05727 0.00001 0.00004 -0.00001 0.00003 2.05730 R30 2.58499 0.00002 0.00004 0.00002 0.00006 2.58505 R31 2.60969 0.00000 0.00001 -0.00000 0.00001 2.60970 R32 2.05021 0.00000 0.00004 -0.00001 0.00003 2.05024 R33 2.64724 -0.00000 0.00001 -0.00001 -0.00000 2.64724 R34 2.04382 0.00001 0.00004 -0.00001 0.00003 2.04386 R35 2.76948 -0.00000 -0.00004 0.00001 -0.00003 2.76945 R36 2.65082 -0.00000 -0.00001 0.00001 -0.00000 2.65082 R37 2.65183 -0.00000 -0.00002 0.00000 -0.00002 2.65181 R38 2.61651 -0.00001 0.00001 -0.00001 -0.00000 2.61650 R39 2.05082 0.00001 0.00005 -0.00000 0.00005 2.05087 R40 2.65205 -0.00000 -0.00001 0.00000 -0.00001 2.65204 R41 2.04929 0.00001 0.00004 0.00000 0.00004 2.04932 R42 2.65297 -0.00001 -0.00001 -0.00000 -0.00002 2.65296 R43 2.69252 0.00001 0.00003 0.00000 0.00004 2.69256 R44 2.61539 0.00000 0.00002 -0.00000 0.00002 2.61540 R45 2.04970 0.00001 0.00004 0.00000 0.00004 2.04974 R46 2.04931 0.00001 0.00004 -0.00001 0.00003 2.04935 A1 1.54865 -0.00000 -0.00000 0.00000 0.00000 1.54865 A2 1.89276 0.00000 -0.00005 0.00004 -0.00001 1.89275 A3 1.78251 -0.00001 -0.00000 -0.00003 -0.00003 1.78248 A4 1.77463 -0.00001 -0.00002 -0.00000 -0.00002 1.77460 A5 1.91557 0.00000 0.00003 -0.00002 0.00002 1.91558 A6 2.10387 0.00000 0.00001 0.00002 0.00004 2.10391 A7 2.25559 -0.00001 -0.00006 -0.00001 -0.00007 2.25552 A8 1.95387 0.00000 -0.00002 -0.00000 -0.00002 1.95385 A9 2.02218 0.00001 0.00001 0.00002 0.00003 2.02221 A10 2.14672 -0.00001 -0.00002 -0.00002 -0.00003 2.14669 A11 2.11424 -0.00000 0.00001 -0.00000 0.00000 2.11424 A12 1.92974 0.00000 -0.00002 0.00003 0.00001 1.92975 A13 2.21819 -0.00001 0.00001 -0.00003 -0.00002 2.21816 A14 2.13525 0.00001 0.00001 0.00001 0.00002 2.13527 A15 1.94549 0.00001 -0.00000 0.00007 0.00007 1.94556 A16 1.88114 0.00000 0.00002 -0.00001 0.00001 1.88115 A17 1.91228 -0.00001 -0.00008 -0.00001 -0.00010 1.91218 A18 1.92705 -0.00001 0.00002 -0.00002 -0.00000 1.92705 A19 1.88557 0.00000 0.00003 -0.00002 0.00002 1.88558 A20 1.91232 0.00000 0.00001 -0.00000 0.00001 1.91233 A21 1.81945 0.00001 0.00000 0.00006 0.00006 1.81952 A22 1.94100 -0.00000 -0.00002 0.00003 0.00001 1.94101 A23 1.95774 0.00000 0.00008 -0.00004 0.00004 1.95777 A24 1.89879 -0.00001 -0.00004 -0.00005 -0.00010 1.89869 A25 1.93584 -0.00001 -0.00006 -0.00005 -0.00011 1.93573 A26 1.90902 0.00001 0.00004 0.00005 0.00009 1.90911 A27 2.09046 -0.00002 -0.00001 -0.00006 -0.00007 2.09039 A28 2.11816 0.00000 0.00001 0.00000 0.00001 2.11817 A29 2.06804 0.00001 -0.00000 0.00006 0.00006 2.06811 A30 2.08000 -0.00001 -0.00001 -0.00002 -0.00002 2.07997 A31 2.12421 0.00000 0.00005 -0.00001 0.00004 2.12425 A32 2.07740 0.00000 -0.00005 0.00003 -0.00002 2.07738 A33 2.06796 0.00000 -0.00001 0.00000 -0.00000 2.06796 A34 2.08723 -0.00001 -0.00001 -0.00001 -0.00002 2.08721 A35 2.12723 0.00001 0.00002 0.00000 0.00002 2.12725 A36 2.05543 -0.00001 0.00001 -0.00004 -0.00003 2.05540 A37 2.07427 0.00001 0.00001 0.00005 0.00007 2.07434 A38 2.15263 -0.00000 -0.00002 -0.00002 -0.00004 2.15260 A39 2.11583 0.00001 -0.00001 0.00009 0.00007 2.11590 A40 2.05998 0.00002 0.00001 0.00008 0.00008 2.06006 A41 2.10372 0.00000 -0.00001 0.00002 0.00002 2.10374 A42 2.11772 -0.00002 -0.00000 -0.00010 -0.00010 2.11762 A43 2.23362 -0.00001 0.00005 -0.00008 -0.00004 2.23358 A44 2.04318 0.00000 -0.00001 0.00005 0.00004 2.04322 A45 2.00618 0.00000 -0.00004 0.00004 -0.00000 2.00618 A46 1.96646 0.00000 0.00001 0.00001 0.00002 1.96647 A47 2.18556 -0.00000 0.00001 -0.00005 -0.00005 2.18551 A48 2.12976 0.00000 -0.00002 0.00005 0.00003 2.12978 A49 1.95155 -0.00000 0.00000 -0.00001 -0.00001 1.95154 A50 2.09880 0.00000 0.00003 0.00000 0.00004 2.09883 A51 2.23279 0.00000 -0.00004 0.00001 -0.00003 2.23276 A52 2.00406 0.00000 -0.00000 0.00001 0.00001 2.00407 A53 2.09685 -0.00000 0.00001 -0.00001 0.00000 2.09686 A54 2.18226 0.00000 -0.00001 -0.00000 -0.00001 2.18224 A55 2.12068 0.00000 -0.00004 0.00000 -0.00003 2.12065 A56 2.08583 0.00000 0.00002 0.00001 0.00002 2.08585 A57 2.07667 -0.00000 0.00002 -0.00001 0.00001 2.07668 A58 2.10774 0.00000 -0.00002 0.00001 -0.00001 2.10773 A59 2.10273 -0.00000 -0.00002 -0.00001 -0.00003 2.10270 A60 2.07270 0.00000 0.00003 0.00000 0.00004 2.07274 A61 2.09093 0.00000 0.00001 -0.00000 0.00001 2.09094 A62 2.10141 -0.00000 -0.00000 0.00000 0.00000 2.10141 A63 2.09084 -0.00000 -0.00001 -0.00000 -0.00001 2.09083 A64 2.09229 -0.00000 -0.00000 -0.00000 -0.00001 2.09229 A65 2.09421 0.00000 -0.00000 0.00000 -0.00000 2.09421 A66 2.09668 0.00000 0.00001 0.00000 0.00001 2.09669 A67 2.09119 0.00000 -0.00000 0.00001 0.00001 2.09120 A68 2.09010 -0.00000 -0.00001 0.00000 -0.00001 2.09009 A69 2.10189 -0.00000 0.00001 -0.00001 0.00000 2.10189 A70 2.10754 -0.00000 -0.00001 -0.00000 -0.00001 2.10753 A71 2.07511 0.00000 0.00002 0.00000 0.00002 2.07513 A72 2.10053 0.00000 -0.00001 -0.00000 -0.00001 2.10052 A73 3.14098 0.00000 0.00004 -0.00002 0.00002 3.14100 A74 3.14154 0.00001 -0.00031 0.00085 0.00055 3.14208 D1 -0.01424 -0.00000 -0.00004 -0.00005 -0.00009 -0.01434 D2 3.07092 -0.00000 -0.00009 0.00003 -0.00006 3.07086 D3 0.00507 0.00000 0.00003 0.00004 0.00007 0.00514 D4 3.13710 0.00000 -0.00021 0.00007 -0.00015 3.13695 D5 -2.97935 -0.00001 0.00008 -0.00065 -0.00057 -2.97992 D6 -0.93612 -0.00001 0.00002 -0.00066 -0.00064 -0.93676 D7 1.20807 -0.00000 0.00011 -0.00060 -0.00049 1.20758 D8 0.00367 -0.00000 -0.00003 -0.00011 -0.00014 0.00352 D9 3.13513 0.00000 -0.00003 0.00002 -0.00001 3.13512 D10 -0.01237 0.00000 0.00001 0.00004 0.00005 -0.01232 D11 3.13312 -0.00000 -0.00005 0.00005 -0.00000 3.13311 D12 -0.01363 -0.00000 -0.00003 -0.00010 -0.00013 -0.01376 D13 -3.03049 -0.00000 0.00005 -0.00005 -0.00000 -3.03049 D14 0.00618 0.00000 0.00004 0.00013 0.00017 0.00635 D15 -3.12549 0.00000 0.00003 0.00001 0.00004 -3.12545 D16 0.01731 0.00000 0.00001 0.00004 0.00005 0.01736 D17 -3.12797 0.00000 0.00007 0.00003 0.00010 -3.12786 D18 3.02013 0.00000 -0.00007 -0.00001 -0.00008 3.02005 D19 -0.12515 0.00000 -0.00001 -0.00002 -0.00003 -0.12517 D20 1.72171 -0.00000 -0.00012 0.00001 -0.00011 1.72160 D21 -0.39558 0.00000 -0.00015 0.00000 -0.00015 -0.39573 D22 -2.47533 0.00000 -0.00014 0.00002 -0.00011 -2.47544 D23 -1.26814 0.00000 -0.00003 0.00007 0.00003 -1.26810 D24 2.89776 0.00000 -0.00007 0.00006 -0.00001 2.89775 D25 0.81801 0.00000 -0.00005 0.00008 0.00003 0.81804 D26 0.01966 0.00000 0.00004 0.00005 0.00009 0.01975 D27 -3.06757 0.00000 0.00008 -0.00002 0.00006 -3.06750 D28 -0.01610 -0.00000 -0.00001 -0.00003 -0.00004 -0.01614 D29 3.13174 0.00000 0.00010 -0.00002 0.00008 3.13183 D30 1.18841 -0.00000 0.00001 -0.00004 -0.00003 1.18838 D31 -0.88384 0.00000 0.00005 -0.00008 -0.00003 -0.88387 D32 -2.98433 -0.00000 0.00007 -0.00008 -0.00001 -2.98434 D33 -3.00443 -0.00000 0.00005 -0.00003 0.00002 -3.00441 D34 1.20650 0.00000 0.00009 -0.00007 0.00002 1.20652 D35 -0.89398 0.00000 0.00010 -0.00006 0.00004 -0.89394 D36 -0.91349 0.00000 0.00009 -0.00006 0.00003 -0.91346 D37 -2.98575 0.00000 0.00013 -0.00009 0.00004 -2.98571 D38 1.19695 0.00000 0.00015 -0.00009 0.00006 1.19701 D39 -0.08745 0.00000 -0.00013 0.00012 -0.00002 -0.08747 D40 -3.10469 0.00000 -0.00012 0.00008 -0.00004 -3.10472 D41 1.90680 0.00000 -0.00017 0.00017 0.00001 1.90681 D42 -1.11044 0.00000 -0.00015 0.00014 -0.00001 -1.11045 D43 -2.25940 -0.00001 -0.00025 0.00011 -0.00013 -2.25954 D44 1.00654 -0.00001 -0.00023 0.00007 -0.00015 1.00639 D45 0.20938 0.00000 -0.00017 0.00003 -0.00013 0.20924 D46 -2.95539 0.00000 -0.00019 0.00010 -0.00009 -2.95548 D47 -1.81727 -0.00000 -0.00018 0.00001 -0.00016 -1.81743 D48 1.30115 -0.00000 -0.00020 0.00008 -0.00012 1.30103 D49 2.37152 0.00000 -0.00011 0.00008 -0.00003 2.37149 D50 -0.79325 0.00001 -0.00013 0.00014 0.00001 -0.79324 D51 -3.03849 0.00000 0.00000 0.00004 0.00004 -3.03845 D52 0.04208 -0.00000 -0.00003 0.00001 -0.00002 0.04207 D53 -0.01769 0.00000 -0.00002 0.00007 0.00005 -0.01764 D54 3.06288 -0.00000 -0.00004 0.00004 0.00000 3.06288 D55 -0.00913 -0.00000 0.00002 -0.00013 -0.00011 -0.00923 D56 3.06890 -0.00000 -0.00002 -0.00005 -0.00006 3.06884 D57 -3.02792 -0.00000 0.00004 -0.00016 -0.00012 -3.02803 D58 0.05011 -0.00000 -0.00000 -0.00007 -0.00008 0.05004 D59 -3.13814 0.00000 -0.00007 0.00007 -0.00000 -3.13815 D60 -0.03901 0.00000 0.00002 -0.00000 0.00002 -0.03900 D61 0.06282 0.00000 -0.00005 0.00010 0.00005 0.06287 D62 -3.12123 0.00000 0.00004 0.00002 0.00007 -3.12117 D63 -3.12153 -0.00000 0.00008 -0.00014 -0.00005 -3.12159 D64 0.06281 -0.00000 0.00005 -0.00015 -0.00011 0.06270 D65 0.06298 -0.00000 -0.00001 -0.00006 -0.00007 0.06290 D66 -3.03587 -0.00000 -0.00005 -0.00008 -0.00013 -3.03599 D67 -0.03025 0.00000 -0.00000 0.00006 0.00006 -0.03020 D68 3.06652 0.00000 0.00003 0.00008 0.00011 3.06663 D69 3.05058 0.00000 -0.00003 0.00009 0.00006 3.05064 D70 -0.02587 0.00000 0.00001 0.00001 0.00002 -0.02585 D71 0.03577 0.00000 -0.00001 -0.00000 -0.00002 0.03575 D72 3.11594 0.00000 -0.00006 0.00008 0.00002 3.11595 D73 -3.08306 -0.00000 0.00001 -0.00007 -0.00006 -3.08312 D74 -0.00289 0.00000 -0.00004 0.00002 -0.00002 -0.00292 D75 0.00500 -0.00000 -0.00002 -0.00001 -0.00003 0.00496 D76 3.13999 -0.00000 -0.00014 -0.00002 -0.00016 3.13982 D77 -3.12611 -0.00000 0.00025 -0.00005 0.00020 -3.12591 D78 0.00887 -0.00000 0.00013 -0.00005 0.00007 0.00895 D79 -3.09446 0.00000 0.00209 0.00007 0.00216 -3.09230 D80 0.04463 0.00000 0.00207 0.00006 0.00214 0.04676 D81 0.05406 0.00000 0.00222 0.00008 0.00230 0.05636 D82 -3.09003 0.00000 0.00220 0.00007 0.00227 -3.08776 D83 3.14072 0.00000 0.00002 -0.00001 0.00001 3.14073 D84 0.00414 0.00000 0.00019 -0.00001 0.00018 0.00432 D85 0.00162 0.00000 0.00004 -0.00000 0.00004 0.00166 D86 -3.13496 0.00000 0.00021 0.00000 0.00021 -3.13476 D87 -3.14076 -0.00000 -0.00003 0.00001 -0.00001 -3.14078 D88 0.00102 -0.00000 -0.00002 0.00000 -0.00001 0.00101 D89 -0.00161 0.00000 -0.00004 0.00000 -0.00004 -0.00165 D90 3.14017 -0.00000 -0.00003 -0.00001 -0.00004 3.14014 D91 -0.00066 0.00000 -0.00002 0.00001 -0.00001 -0.00067 D92 -3.14039 0.00000 0.00005 -0.00000 0.00005 -3.14034 D93 3.13601 -0.00000 -0.00019 0.00001 -0.00018 3.13583 D94 -0.00372 -0.00000 -0.00012 -0.00000 -0.00012 -0.00384 D95 -0.00032 -0.00000 0.00001 -0.00002 -0.00001 -0.00034 D96 -3.14064 -0.00000 0.00004 -0.00004 0.00000 -3.14064 D97 3.13941 -0.00000 -0.00006 -0.00001 -0.00007 3.13934 D98 -0.00091 -0.00000 -0.00003 -0.00002 -0.00005 -0.00096 D99 0.00033 0.00000 -0.00001 0.00002 0.00001 0.00034 D100 -3.14118 -0.00000 -0.00003 0.00000 -0.00002 -3.14120 D101 3.14065 0.00000 -0.00004 0.00004 -0.00001 3.14064 D102 -0.00086 0.00000 -0.00006 0.00002 -0.00004 -0.00090 D103 0.00065 -0.00000 0.00003 -0.00001 0.00001 0.00066 D104 -3.14114 0.00000 0.00002 -0.00000 0.00001 -3.14113 D105 -3.14103 0.00000 0.00004 0.00001 0.00005 -3.14098 D106 0.00037 0.00000 0.00003 0.00001 0.00005 0.00042 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.007688 0.000006 NO RMS Displacement 0.001272 0.000004 NO Predicted change in Energy=-5.340044D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184539 5.354910 7.777239 2 9 0 0.038337 7.364432 1.077897 3 9 0 2.835727 10.168932 4.824851 4 8 0 2.574190 5.935262 5.054635 5 1 0 1.623844 5.757253 5.053102 6 7 0 4.937382 6.173823 1.641211 7 7 0 4.792118 8.217990 2.631390 8 7 0 4.642834 7.222795 3.548854 9 7 0 1.778658 7.734965 8.788963 10 7 0 0.069371 9.103509 16.075950 11 6 0 4.969052 7.528351 1.514099 12 6 0 4.720072 6.021415 2.935971 13 6 0 4.286059 7.530145 4.912335 14 6 0 2.768061 7.335538 5.159344 15 6 0 1.976191 8.099984 4.051517 16 6 0 1.293687 7.382703 3.067258 17 6 0 0.697628 8.070952 2.019012 18 6 0 0.721385 9.465617 1.943952 19 6 0 1.425647 10.148258 2.910749 20 6 0 2.051625 9.487318 3.931828 21 6 0 2.379332 7.854198 6.485840 22 6 0 2.094453 7.134499 7.629525 23 6 0 1.810784 5.510044 9.420607 24 6 0 1.630123 6.849410 9.789210 25 6 0 1.296060 7.312846 11.138806 26 6 0 1.191812 6.419914 12.215617 27 6 0 0.876281 6.874665 13.484768 28 6 0 0.658253 8.244086 13.700826 29 6 0 0.761366 9.146168 12.630076 30 6 0 1.077333 8.680272 11.365719 31 6 0 0.334470 8.716557 15.005475 32 1 0 5.136522 8.027404 0.569586 33 1 0 4.615684 5.090453 3.473905 34 1 0 1.264041 6.299915 3.069313 35 1 0 0.154821 9.959021 1.156064 36 1 0 2.325113 8.931961 6.598025 37 1 0 1.728731 4.631515 10.046091 38 1 0 1.362292 5.358223 12.068765 39 1 0 0.798340 6.179292 14.313276 40 1 0 0.592801 10.204195 12.799441 41 1 0 1.159641 9.369489 10.532487 42 1 0 4.573061 8.562012 5.106522 43 1 0 4.827278 6.865706 5.590897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316115 0.000000 3 F 5.684668 5.452547 0.000000 4 O 2.810908 4.928237 4.247960 0.000000 5 H 2.810192 4.571554 4.580794 0.966876 0.000000 6 N 6.774924 5.073018 5.523894 4.158491 4.774313 7 N 6.440222 5.073494 3.527734 4.000272 4.685924 8 N 5.235594 5.227531 3.684227 2.864333 3.677618 9 N 2.617821 7.913693 4.770302 4.221020 4.229890 10 N 9.348505 15.098574 11.635081 11.738028 11.623984 11 C 7.190568 4.952685 4.741816 4.561655 5.181867 12 C 5.505545 5.212942 4.931583 3.016781 3.760140 13 C 4.166018 5.724816 3.012360 2.344013 3.201617 14 C 3.334180 4.910238 2.853872 1.417506 1.952308 15 C 4.632477 3.624738 2.370104 2.459649 2.572103 16 C 5.204755 2.352402 3.637319 2.772083 2.587406 17 C 6.537963 1.348900 4.104354 4.159047 3.926421 18 C 7.284639 2.373096 3.642069 5.056940 4.922724 19 C 6.872760 3.610216 2.377507 4.864642 4.889774 20 C 5.646383 4.087162 1.370001 3.761765 3.918372 21 C 2.819946 5.913203 2.885338 2.401798 2.649657 22 C 1.787980 6.870539 4.198032 2.880690 2.959094 23 C 1.692459 8.728179 6.623950 4.452562 4.378488 24 C 2.566892 8.870513 6.092419 4.913566 4.860408 25 C 3.990369 10.139349 7.098861 6.367769 6.289921 26 C 4.671076 11.237056 8.448729 7.309276 7.206067 27 C 6.049553 12.444776 9.470258 8.650579 8.538176 28 C 6.765041 12.668718 9.339666 9.151945 9.049852 29 C 6.320529 11.711114 8.140673 8.425174 8.345007 30 C 5.016088 10.423542 6.934769 7.043114 6.977955 31 C 8.183571 13.996191 10.583515 10.572188 10.462777 32 H 8.234481 5.166179 5.290281 5.572995 6.131428 33 H 4.949654 5.644815 5.548355 2.716635 3.448128 34 H 4.889265 2.569296 4.530056 2.406443 2.087908 35 H 8.316102 2.598379 4.548771 6.102692 5.916062 36 H 3.769031 6.177241 2.221480 3.379985 3.599630 37 H 2.424614 9.526530 7.690890 5.227733 5.119397 38 H 4.369588 11.250640 8.819763 7.141406 7.031868 39 H 6.732083 13.310049 10.492778 9.430568 9.306471 40 H 7.160427 12.073371 8.284085 9.062655 8.991336 41 H 4.975807 9.729689 6.002124 6.618287 6.579315 42 H 4.808665 6.182858 2.383246 3.301211 4.070308 43 H 3.747887 6.599231 3.932481 2.495938 3.432184 6 7 8 9 10 6 N 0.000000 7 N 2.276000 0.000000 8 N 2.196862 1.361778 0.000000 9 N 7.969006 6.872406 5.993710 0.000000 10 N 15.512649 14.277419 13.467806 7.608861 0.000000 11 C 1.360848 1.324857 2.083269 7.946379 15.444595 12 C 1.321687 2.218761 1.350890 6.770943 14.275411 13 C 3.600567 2.435557 1.442509 4.621391 12.036704 14 C 4.293343 3.356499 2.474099 3.783199 11.383362 15 C 4.276485 3.155968 2.851862 4.755592 12.215974 16 C 4.095304 3.623080 3.387372 5.753016 13.179006 17 C 4.660188 4.142642 4.315604 6.863946 14.108806 18 C 5.357442 4.312773 4.794134 7.139129 14.151665 19 C 5.453452 3.890643 4.394975 6.364118 13.276050 20 C 4.955175 3.288257 3.462527 5.170785 12.310823 21 C 5.730419 4.561871 3.761382 2.383150 9.943185 22 C 6.698137 5.782102 4.811852 1.343347 8.906181 23 C 8.410423 7.893972 6.740290 2.313067 7.761386 24 C 8.819539 7.943904 6.939588 1.344159 6.858573 25 C 10.235277 9.242177 8.295563 2.435743 5.393203 26 C 11.220870 10.394840 9.363063 3.716948 4.833604 27 C 12.540078 11.616114 10.631580 4.858496 3.511848 28 C 12.962686 11.816172 10.953650 5.063685 2.593570 29 C 12.125555 10.820452 10.061498 4.216696 3.514929 30 C 10.758639 9.502728 8.714380 2.832867 4.835431 31 C 14.361610 13.161960 12.330754 6.457107 1.168729 32 H 2.150302 2.099041 3.125246 8.883633 16.348742 33 H 2.153125 3.243833 2.133831 6.579665 13.985175 34 H 3.943198 4.039570 3.535238 5.919341 13.358892 35 H 6.118495 5.168395 5.775348 8.114458 14.944639 36 H 6.245100 4.725469 4.194106 2.555704 9.744171 37 H 9.127769 8.787772 7.577653 3.348771 7.688395 38 H 11.053522 10.440595 9.318126 4.071776 5.635277 39 H 13.330901 12.512914 11.477884 5.822300 3.491342 40 H 12.634294 11.178933 10.529239 4.856675 3.495855 41 H 10.175382 8.772011 8.093952 2.468750 5.655919 42 H 4.224281 2.508508 2.055408 4.696069 11.870333 43 H 4.011339 3.254012 2.081219 4.503034 11.729526 11 12 13 14 15 11 C 0.000000 12 C 2.086760 0.000000 13 C 3.466193 2.524014 0.000000 14 C 4.262552 3.237383 1.550227 0.000000 15 C 3.965157 3.618531 2.530062 1.561639 0.000000 16 C 3.992721 3.689235 3.518571 2.559849 1.396090 17 C 4.335253 4.606677 4.641189 3.832651 2.401384 18 C 4.688330 5.369927 5.026355 4.366333 2.807369 19 C 4.622798 5.280596 4.363808 3.843130 2.408293 20 C 4.265482 4.486069 3.128037 2.578804 1.394529 21 C 5.615250 4.630305 2.493298 1.476384 2.479690 22 C 6.768816 5.492019 3.513231 2.568260 3.707869 23 C 8.749919 7.125725 5.525605 4.733621 5.963411 24 C 8.949127 7.563084 5.594757 4.792377 5.882586 25 C 10.303994 8.982101 6.910590 6.158024 7.163227 26 C 11.402573 9.935756 8.009051 7.287930 8.372002 27 C 12.667872 11.259657 9.248938 8.550083 9.575878 28 C 12.946489 11.718393 9.534582 8.844979 9.739964 29 C 11.995286 10.927538 8.637043 7.944623 8.727083 30 C 10.654897 9.560320 7.298280 6.571603 7.392039 31 C 14.314622 13.121365 10.903857 10.236009 11.093449 32 H 1.081298 3.130048 4.453091 5.210966 4.702850 33 H 3.147865 1.080259 2.851285 3.360777 4.044482 34 H 4.201768 3.469797 3.747372 2.775396 2.170745 35 H 5.404920 6.286042 6.089019 5.453250 3.893207 36 H 5.899732 5.255258 2.941419 2.194213 2.701599 37 H 9.575293 7.837968 6.426308 5.680867 6.930111 38 H 11.363061 9.753073 8.029953 7.322981 8.495316 39 H 13.528996 12.035280 10.117642 9.434573 10.506193 40 H 12.396397 11.481204 9.110277 8.445829 9.103167 41 H 9.961562 9.032901 6.689079 5.966124 6.654425 42 H 3.759091 3.344777 1.088498 2.182900 2.840816 43 H 4.132733 2.788001 1.093089 2.155773 3.467251 16 17 18 19 20 16 C 0.000000 17 C 1.388450 0.000000 18 C 2.434723 1.396885 0.000000 19 C 2.773121 2.374954 1.377200 0.000000 20 C 2.398198 2.738296 2.391999 1.367952 0.000000 21 C 3.617683 4.777830 5.096489 4.353562 3.049171 22 C 4.638654 5.857126 6.296441 5.638873 4.382985 23 C 6.643739 7.910813 8.528406 8.002475 6.782581 24 C 6.751461 7.920713 8.319760 7.631346 6.437791 25 C 8.071850 9.170795 9.460973 8.703865 7.565695 26 C 9.199446 10.341224 10.724025 10.026754 8.875213 27 C 10.438239 11.529379 11.829094 11.082784 9.973267 28 C 10.687306 11.683163 11.820330 10.983648 9.945875 29 C 9.738617 10.665591 10.690972 9.793404 8.800038 30 C 8.402080 9.374241 9.461140 8.588529 7.540777 31 C 12.050738 13.007572 13.088705 12.227953 11.232469 32 H 4.628325 4.669745 4.842600 4.873362 4.790888 33 H 4.056530 5.133347 6.053790 6.006236 5.110431 34 H 1.083196 2.135539 3.403319 3.854997 3.394666 35 H 3.403982 2.145722 1.088674 2.174795 3.394884 36 H 3.991285 4.935322 4.951478 3.985527 2.737120 37 H 7.514147 8.793572 9.488306 9.024379 7.814557 38 H 9.226611 10.430638 10.945012 10.335265 9.150647 39 H 11.321064 12.439351 12.798673 12.089823 10.967599 40 H 10.157138 10.989967 10.881346 9.923860 9.015356 41 H 7.726249 8.624321 8.600247 7.666038 6.661698 42 H 4.037779 4.979241 5.064953 4.152566 2.931507 43 H 4.372906 5.591511 6.076027 5.434099 4.162884 21 22 23 24 25 21 C 0.000000 22 C 1.380992 0.000000 23 C 3.798837 2.434604 0.000000 24 C 3.533153 2.227357 1.400859 0.000000 25 C 4.807976 3.603372 2.543077 1.465530 0.000000 26 C 6.024759 4.728386 3.003843 2.502805 1.402754 27 C 7.225209 5.986261 4.387812 3.771746 2.423171 28 C 7.427661 6.336762 5.208031 4.265019 2.799634 29 C 6.483721 5.552427 4.962194 3.755044 2.422985 30 C 5.117697 4.169304 3.791010 2.478511 1.403277 31 C 8.803937 7.746295 6.606965 5.689849 4.224476 32 H 6.529484 7.739134 9.784590 9.933981 11.268014 33 H 4.659539 5.272941 6.588382 7.203511 8.643473 34 H 3.915652 4.709740 6.423531 6.752257 8.132882 35 H 6.146970 7.324330 9.530912 9.293945 10.390371 36 H 1.084941 2.085201 4.465536 3.873460 4.929419 37 H 4.846066 3.498353 1.081563 2.234898 2.927587 38 H 6.199461 4.837155 2.690156 2.737105 2.165586 39 H 8.159265 6.874944 5.040947 4.648451 3.407335 40 H 6.969630 6.197260 5.910589 4.625161 3.407666 41 H 4.489889 3.781037 4.068854 2.669197 2.148490 42 H 2.686255 3.814031 5.962886 5.789772 6.977650 43 H 2.787558 3.420027 5.060013 5.277111 6.591564 26 27 28 29 30 26 C 0.000000 27 C 1.384594 0.000000 28 C 2.412080 1.403400 0.000000 29 C 2.790971 2.429698 1.403884 0.000000 30 C 2.417571 2.791238 2.412179 1.384013 0.000000 31 C 3.713881 2.449220 1.424842 2.451393 3.714968 32 H 12.400597 13.648457 13.875565 12.878239 11.552478 33 H 9.481977 10.834386 11.410371 10.730333 9.364158 34 H 9.147377 10.438506 10.824779 9.988094 8.633153 35 H 11.658231 12.729128 12.671445 11.518749 10.330697 36 H 6.257163 7.332040 7.328122 6.235128 4.934695 37 H 2.862429 4.193196 5.249160 5.291017 4.307920 38 H 1.085273 2.130931 3.389321 3.876172 3.407563 39 H 2.147764 1.084456 2.158262 3.411288 3.875672 40 H 3.875622 3.411130 2.158427 1.084675 2.147713 41 H 3.396167 3.875616 3.399455 2.146712 1.084467 42 H 8.158472 9.311730 9.449278 8.454236 7.170192 43 H 7.569825 8.827437 9.222345 8.442877 7.120626 31 32 33 34 35 31 C 0.000000 32 H 15.229233 0.000000 33 H 12.823983 4.163174 0.000000 34 H 12.213772 4.922293 3.586085 0.000000 35 H 13.906193 5.375170 6.998188 4.275506 0.000000 36 H 8.642585 6.712996 5.455641 4.528284 5.948106 37 H 6.574726 10.627759 7.192965 7.188528 10.482944 38 H 4.578110 12.393565 9.193904 9.049120 11.904301 39 H 2.670586 14.530119 11.543381 11.254250 13.704478 40 H 2.673273 13.226987 11.370997 10.505683 11.654192 41 H 4.595090 10.810928 8.948629 8.070449 9.448520 42 H 10.769346 4.602943 3.836531 4.496323 6.089220 43 H 10.594586 5.163210 2.770912 4.401723 7.146202 36 37 38 39 40 36 H 0.000000 37 H 5.544246 0.000000 38 H 6.605121 2.180273 0.000000 39 H 8.332666 4.633585 2.455611 0.000000 40 H 6.563311 6.318706 4.960791 4.305089 0.000000 41 H 4.126711 4.796753 4.300171 4.960066 2.481355 42 H 2.722997 6.923753 8.309400 10.231822 8.815908 43 H 3.397726 5.868676 7.499427 9.632414 9.002189 41 42 43 41 H 0.000000 42 H 6.461002 0.000000 43 H 6.643779 1.782330 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): 0.3452530 0.0570166 0.0542891 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 2809.5747310578 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= -0.002032 0.001069 -0.000557 Rot= 1.000000 -0.000017 0.000004 0.000073 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 4.00D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2556 792. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2833 2590. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234621 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.000008759 -0.000006489 -0.000002922 2 9 -0.000002452 -0.000001833 -0.000002332 3 9 0.000000842 0.000004765 0.000001188 4 8 -0.000000146 0.000021228 -0.000021774 5 1 0.000001872 -0.000002874 0.000003023 6 7 0.000011382 0.000002882 0.000014626 7 7 0.000015523 0.000000217 0.000007976 8 7 -0.000008066 0.000009243 0.000003605 9 7 -0.000000038 -0.000000885 0.000003783 10 7 -0.000015983 0.000000222 -0.000004819 11 6 -0.000013323 -0.000009052 -0.000008250 12 6 -0.000001326 -0.000012916 -0.000006899 13 6 0.000018603 0.000002098 -0.000004999 14 6 -0.000003050 -0.000033443 0.000017684 15 6 -0.000008935 0.000021025 -0.000030224 16 6 -0.000001139 -0.000018098 0.000002056 17 6 0.000008737 -0.000003521 0.000009528 18 6 -0.000001615 0.000012746 -0.000004698 19 6 -0.000002401 -0.000015873 -0.000005334 20 6 0.000005861 -0.000004771 0.000007340 21 6 -0.000002056 0.000018372 0.000009812 22 6 -0.000004409 0.000004888 -0.000003754 23 6 -0.000013097 -0.000001227 0.000022652 24 6 0.000007146 -0.000004724 -0.000015191 25 6 -0.000001873 -0.000004212 0.000000344 26 6 -0.000002594 0.000001416 0.000010816 27 6 -0.000001364 -0.000008202 -0.000006267 28 6 -0.000015610 0.000006517 0.000003310 29 6 -0.000002396 -0.000000481 -0.000006732 30 6 -0.000002479 0.000015025 0.000004433 31 6 0.000024260 0.000005365 0.000000992 32 1 0.000001269 -0.000002592 0.000005712 33 1 0.000001807 0.000001508 -0.000003982 34 1 0.000006670 0.000003411 0.000004999 35 1 0.000008146 -0.000001423 0.000001051 36 1 -0.000000914 -0.000007553 -0.000002358 37 1 0.000000156 0.000006482 -0.000000795 38 1 -0.000002054 0.000005602 0.000000175 39 1 -0.000002690 0.000004269 -0.000002347 40 1 -0.000001842 -0.000000374 -0.000002307 41 1 -0.000000742 -0.000002826 0.000001989 42 1 -0.000006416 -0.000005079 -0.000000294 43 1 -0.000002022 0.000001171 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033443 RMS 0.000009047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024329 RMS 0.000005171 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= -4.28D-08 DEPred=-5.34D-08 R= 8.01D-01 Trust test= 8.01D-01 RLast= 4.67D-03 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00119 0.00583 0.00956 0.01021 0.01183 Eigenvalues --- 0.01231 0.01523 0.01579 0.01685 0.01783 Eigenvalues --- 0.01803 0.01827 0.02005 0.02041 0.02048 Eigenvalues --- 0.02103 0.02120 0.02127 0.02166 0.02170 Eigenvalues --- 0.02172 0.02192 0.02194 0.02206 0.02213 Eigenvalues --- 0.02227 0.02274 0.02305 0.02322 0.02374 Eigenvalues --- 0.02448 0.02475 0.02486 0.03365 0.04506 Eigenvalues --- 0.05046 0.05304 0.05524 0.07056 0.07245 Eigenvalues --- 0.08209 0.08435 0.09382 0.12686 0.13927 Eigenvalues --- 0.15765 0.15918 0.15976 0.15999 0.16002 Eigenvalues --- 0.16003 0.16007 0.16010 0.16062 0.16208 Eigenvalues --- 0.16595 0.17137 0.20472 0.22055 0.22645 Eigenvalues --- 0.22958 0.23241 0.23519 0.23603 0.23767 Eigenvalues --- 0.23962 0.24011 0.24696 0.24927 0.24969 Eigenvalues --- 0.25004 0.25070 0.25660 0.25736 0.26105 Eigenvalues --- 0.26644 0.28089 0.30607 0.32910 0.34053 Eigenvalues --- 0.34327 0.34600 0.34846 0.34997 0.35055 Eigenvalues --- 0.35140 0.35177 0.35288 0.35446 0.35602 Eigenvalues --- 0.35778 0.36138 0.36746 0.38359 0.38564 Eigenvalues --- 0.39850 0.40656 0.41456 0.41878 0.42299 Eigenvalues --- 0.43639 0.44267 0.44568 0.45194 0.45980 Eigenvalues --- 0.46227 0.46456 0.46660 0.46857 0.48960 Eigenvalues --- 0.49910 0.50056 0.50886 0.51171 0.52757 Eigenvalues --- 0.53157 0.53909 0.54472 0.54852 0.56050 Eigenvalues --- 0.59100 0.66019 1.22444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.92314854D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04419 0.08111 -0.12530 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035393 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37879 0.00001 -0.00001 0.00002 0.00002 3.37881 R2 3.19828 0.00001 -0.00000 0.00004 0.00004 3.19832 R3 2.54905 0.00000 0.00000 0.00001 0.00001 2.54907 R4 2.58893 0.00000 -0.00001 -0.00004 -0.00005 2.58888 R5 1.82713 -0.00000 0.00001 0.00001 0.00001 1.82714 R6 2.67870 -0.00002 -0.00001 -0.00006 -0.00006 2.67863 R7 2.57163 -0.00000 -0.00000 -0.00001 -0.00001 2.57162 R8 2.49763 -0.00001 0.00000 -0.00001 -0.00000 2.49762 R9 2.57339 -0.00000 -0.00000 -0.00001 -0.00001 2.57338 R10 2.50362 0.00000 0.00000 0.00001 0.00001 2.50362 R11 2.55281 0.00001 -0.00000 0.00001 0.00001 2.55282 R12 2.72595 -0.00001 0.00000 0.00000 0.00000 2.72595 R13 2.53856 0.00000 0.00000 -0.00000 -0.00000 2.53856 R14 2.54009 -0.00000 -0.00000 0.00001 0.00001 2.54010 R15 2.20858 -0.00000 -0.00000 -0.00000 -0.00000 2.20857 R16 2.04336 -0.00000 0.00000 -0.00000 0.00000 2.04336 R17 2.04139 -0.00001 0.00001 -0.00001 -0.00000 2.04139 R18 2.92950 0.00001 0.00000 0.00003 0.00003 2.92954 R19 2.05696 -0.00001 0.00001 -0.00001 -0.00000 2.05696 R20 2.06564 -0.00000 0.00001 0.00000 0.00001 2.06565 R21 2.95107 0.00001 0.00001 0.00008 0.00008 2.95115 R22 2.78996 0.00002 -0.00001 0.00001 0.00000 2.78996 R23 2.63823 -0.00001 0.00000 -0.00001 -0.00001 2.63822 R24 2.63528 -0.00001 -0.00000 -0.00002 -0.00003 2.63525 R25 2.62379 -0.00000 -0.00000 -0.00000 -0.00001 2.62378 R26 2.04694 -0.00000 0.00000 -0.00001 -0.00000 2.04694 R27 2.63973 0.00001 -0.00001 0.00001 0.00000 2.63973 R28 2.60253 -0.00001 -0.00000 -0.00002 -0.00003 2.60251 R29 2.05730 -0.00000 0.00000 -0.00001 -0.00000 2.05729 R30 2.58505 -0.00000 0.00001 0.00001 0.00001 2.58507 R31 2.60970 0.00001 0.00000 0.00002 0.00002 2.60972 R32 2.05024 -0.00001 0.00000 -0.00001 -0.00001 2.05024 R33 2.64724 -0.00001 0.00000 -0.00002 -0.00002 2.64722 R34 2.04386 -0.00001 0.00001 -0.00001 -0.00000 2.04386 R35 2.76945 0.00001 -0.00000 0.00001 0.00001 2.76946 R36 2.65082 0.00000 -0.00000 0.00001 0.00000 2.65083 R37 2.65181 0.00001 -0.00000 0.00000 0.00000 2.65181 R38 2.61650 -0.00001 0.00000 -0.00001 -0.00001 2.61649 R39 2.05087 -0.00000 0.00001 -0.00000 0.00000 2.05087 R40 2.65204 0.00000 -0.00000 0.00000 0.00000 2.65204 R41 2.04932 -0.00000 0.00001 -0.00000 0.00000 2.04933 R42 2.65296 0.00000 -0.00000 -0.00000 -0.00000 2.65295 R43 2.69256 -0.00000 0.00000 -0.00000 0.00000 2.69256 R44 2.61540 -0.00001 0.00000 -0.00000 -0.00000 2.61540 R45 2.04974 -0.00000 0.00000 -0.00000 0.00000 2.04974 R46 2.04935 -0.00000 0.00000 -0.00000 0.00000 2.04935 A1 1.54865 0.00000 -0.00000 0.00001 0.00001 1.54867 A2 1.89275 0.00000 -0.00000 0.00002 0.00002 1.89276 A3 1.78248 0.00000 -0.00000 0.00000 0.00000 1.78248 A4 1.77460 -0.00000 -0.00000 0.00001 0.00000 1.77461 A5 1.91558 0.00000 0.00000 -0.00001 -0.00000 1.91558 A6 2.10391 -0.00000 0.00000 0.00001 0.00002 2.10393 A7 2.25552 0.00000 -0.00001 -0.00000 -0.00001 2.25551 A8 1.95385 0.00001 -0.00000 0.00002 0.00002 1.95387 A9 2.02221 0.00000 0.00000 -0.00000 -0.00000 2.02221 A10 2.14669 0.00000 -0.00000 0.00000 0.00000 2.14669 A11 2.11424 -0.00000 0.00000 -0.00000 -0.00000 2.11424 A12 1.92975 -0.00000 -0.00000 0.00000 -0.00000 1.92975 A13 2.21816 -0.00000 -0.00000 -0.00002 -0.00002 2.21814 A14 2.13527 0.00000 0.00000 0.00002 0.00002 2.13529 A15 1.94556 -0.00000 0.00000 0.00002 0.00002 1.94558 A16 1.88115 0.00000 0.00000 0.00000 0.00000 1.88115 A17 1.91218 0.00000 -0.00001 0.00000 -0.00001 1.91217 A18 1.92705 -0.00000 0.00000 -0.00003 -0.00003 1.92702 A19 1.88558 0.00000 0.00000 -0.00000 -0.00000 1.88558 A20 1.91233 0.00000 0.00000 0.00001 0.00001 1.91234 A21 1.81952 -0.00000 0.00001 -0.00000 0.00000 1.81952 A22 1.94101 -0.00001 0.00000 -0.00007 -0.00007 1.94094 A23 1.95777 0.00001 0.00000 0.00011 0.00011 1.95789 A24 1.89869 -0.00000 -0.00001 -0.00006 -0.00007 1.89862 A25 1.93573 -0.00000 -0.00001 -0.00002 -0.00003 1.93570 A26 1.90911 0.00000 0.00001 0.00003 0.00004 1.90915 A27 2.09039 -0.00002 -0.00000 -0.00008 -0.00008 2.09031 A28 2.11817 0.00001 0.00000 0.00002 0.00002 2.11819 A29 2.06811 0.00001 0.00000 0.00006 0.00006 2.06817 A30 2.07997 -0.00001 -0.00000 -0.00002 -0.00002 2.07995 A31 2.12425 -0.00000 0.00001 -0.00003 -0.00002 2.12423 A32 2.07738 0.00001 -0.00001 0.00005 0.00004 2.07742 A33 2.06796 0.00000 -0.00000 0.00001 0.00001 2.06796 A34 2.08721 -0.00000 -0.00000 -0.00001 -0.00001 2.08720 A35 2.12725 0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.05540 -0.00000 -0.00000 -0.00003 -0.00003 2.05537 A37 2.07434 0.00000 0.00000 0.00004 0.00004 2.07438 A38 2.15260 -0.00000 -0.00000 -0.00001 -0.00001 2.15258 A39 2.11590 0.00001 0.00000 0.00007 0.00007 2.11598 A40 2.06006 0.00001 0.00000 0.00007 0.00007 2.06013 A41 2.10374 -0.00000 0.00000 0.00002 0.00002 2.10376 A42 2.11762 -0.00001 -0.00000 -0.00008 -0.00009 2.11754 A43 2.23358 0.00002 -0.00000 0.00006 0.00005 2.23364 A44 2.04322 -0.00001 0.00000 -0.00003 -0.00002 2.04319 A45 2.00618 -0.00001 -0.00000 -0.00003 -0.00003 2.00615 A46 1.96647 -0.00001 0.00000 -0.00002 -0.00002 1.96645 A47 2.18551 0.00002 -0.00000 0.00004 0.00003 2.18554 A48 2.12978 -0.00001 0.00000 -0.00002 -0.00002 2.12977 A49 1.95154 -0.00001 -0.00000 -0.00002 -0.00002 1.95152 A50 2.09883 0.00000 0.00000 0.00001 0.00002 2.09885 A51 2.23276 0.00000 -0.00000 0.00001 0.00000 2.23276 A52 2.00407 0.00001 0.00000 0.00001 0.00001 2.00408 A53 2.09686 -0.00000 0.00000 -0.00001 -0.00001 2.09685 A54 2.18224 -0.00000 -0.00000 -0.00001 -0.00001 2.18223 A55 2.12065 0.00000 -0.00000 0.00001 0.00000 2.12065 A56 2.08585 0.00000 0.00000 0.00000 0.00001 2.08586 A57 2.07668 -0.00000 0.00000 -0.00001 -0.00001 2.07667 A58 2.10773 0.00000 -0.00000 0.00001 0.00001 2.10774 A59 2.10270 -0.00000 -0.00000 -0.00001 -0.00001 2.10269 A60 2.07274 -0.00000 0.00000 0.00000 0.00001 2.07275 A61 2.09094 -0.00000 0.00000 -0.00000 0.00000 2.09094 A62 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10142 A63 2.09083 -0.00000 -0.00000 -0.00000 -0.00000 2.09083 A64 2.09229 -0.00000 -0.00000 -0.00001 -0.00001 2.09228 A65 2.09421 0.00000 -0.00000 0.00000 0.00000 2.09421 A66 2.09669 0.00000 0.00000 0.00000 0.00000 2.09670 A67 2.09120 0.00000 0.00000 0.00001 0.00001 2.09121 A68 2.09009 -0.00000 -0.00000 -0.00000 -0.00000 2.09009 A69 2.10189 -0.00000 0.00000 -0.00001 -0.00001 2.10189 A70 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10753 A71 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A72 2.10052 0.00000 -0.00000 0.00000 0.00000 2.10052 A73 3.14100 -0.00000 0.00000 -0.00001 -0.00001 3.14099 A74 3.14208 -0.00002 -0.00004 -0.00053 -0.00057 3.14152 D1 -0.01434 0.00000 -0.00000 0.00005 0.00005 -0.01429 D2 3.07086 -0.00000 -0.00000 -0.00004 -0.00004 3.07082 D3 0.00514 -0.00000 0.00000 -0.00005 -0.00004 0.00510 D4 3.13695 -0.00000 -0.00003 0.00003 -0.00000 3.13695 D5 -2.97992 0.00000 -0.00003 -0.00029 -0.00032 -2.98024 D6 -0.93676 -0.00001 -0.00004 -0.00039 -0.00043 -0.93719 D7 1.20758 -0.00000 -0.00002 -0.00032 -0.00034 1.20723 D8 0.00352 0.00001 -0.00002 0.00018 0.00016 0.00368 D9 3.13512 -0.00000 -0.00000 -0.00000 -0.00000 3.13511 D10 -0.01232 -0.00000 0.00001 -0.00010 -0.00010 -0.01242 D11 3.13311 -0.00000 -0.00000 -0.00005 -0.00005 3.13306 D12 -0.01376 0.00000 -0.00001 0.00009 0.00008 -0.01367 D13 -3.03049 0.00000 0.00000 0.00008 0.00009 -3.03041 D14 0.00635 -0.00001 0.00002 -0.00017 -0.00015 0.00620 D15 -3.12545 -0.00000 0.00000 0.00001 0.00001 -3.12544 D16 0.01736 -0.00000 0.00000 0.00001 0.00001 0.01737 D17 -3.12786 -0.00000 0.00001 -0.00004 -0.00003 -3.12789 D18 3.02005 0.00000 -0.00001 0.00002 0.00001 3.02006 D19 -0.12517 -0.00000 -0.00000 -0.00003 -0.00003 -0.12521 D20 1.72160 0.00000 -0.00002 0.00005 0.00003 1.72163 D21 -0.39573 0.00000 -0.00002 0.00007 0.00005 -0.39568 D22 -2.47544 0.00000 -0.00002 0.00006 0.00004 -2.47540 D23 -1.26810 -0.00000 -0.00000 0.00004 0.00004 -1.26807 D24 2.89775 0.00000 -0.00001 0.00006 0.00005 2.89780 D25 0.81804 -0.00000 -0.00000 0.00005 0.00004 0.81808 D26 0.01975 -0.00000 0.00000 -0.00004 -0.00003 0.01971 D27 -3.06750 0.00000 0.00000 0.00004 0.00004 -3.06746 D28 -0.01614 -0.00000 -0.00000 0.00000 -0.00000 -0.01614 D29 3.13183 0.00000 0.00001 0.00001 0.00002 3.13185 D30 1.18838 -0.00001 -0.00001 -0.00009 -0.00010 1.18828 D31 -0.88387 0.00000 -0.00001 0.00002 0.00001 -0.88386 D32 -2.98434 0.00000 -0.00001 0.00003 0.00003 -2.98431 D33 -3.00441 -0.00001 -0.00000 -0.00009 -0.00010 -3.00451 D34 1.20652 0.00000 -0.00000 0.00002 0.00002 1.20654 D35 -0.89394 0.00000 -0.00000 0.00003 0.00003 -0.89392 D36 -0.91346 -0.00001 0.00000 -0.00010 -0.00010 -0.91356 D37 -2.98571 0.00000 0.00000 0.00001 0.00001 -2.98570 D38 1.19701 0.00000 0.00000 0.00002 0.00002 1.19703 D39 -0.08747 0.00001 -0.00001 0.00012 0.00011 -0.08736 D40 -3.10472 0.00001 -0.00001 0.00008 0.00007 -3.10465 D41 1.90681 -0.00000 -0.00001 0.00004 0.00003 1.90684 D42 -1.11045 -0.00000 -0.00001 0.00001 0.00000 -1.11045 D43 -2.25954 -0.00000 -0.00002 0.00000 -0.00002 -2.25956 D44 1.00639 -0.00000 -0.00002 -0.00003 -0.00005 1.00633 D45 0.20924 0.00001 -0.00003 0.00029 0.00026 0.20951 D46 -2.95548 0.00000 -0.00002 0.00024 0.00021 -2.95527 D47 -1.81743 0.00000 -0.00003 0.00023 0.00020 -1.81723 D48 1.30103 0.00000 -0.00003 0.00018 0.00016 1.30118 D49 2.37149 0.00000 -0.00002 0.00030 0.00028 2.37177 D50 -0.79324 0.00000 -0.00001 0.00025 0.00023 -0.79300 D51 -3.03845 0.00000 0.00000 0.00004 0.00004 -3.03841 D52 0.04207 -0.00000 -0.00000 0.00001 0.00001 0.04208 D53 -0.01764 0.00000 0.00000 0.00007 0.00007 -0.01757 D54 3.06288 0.00000 -0.00000 0.00004 0.00004 3.06292 D55 -0.00923 -0.00000 -0.00000 -0.00012 -0.00012 -0.00935 D56 3.06884 -0.00000 -0.00000 -0.00007 -0.00008 3.06876 D57 -3.02803 -0.00000 -0.00000 -0.00014 -0.00014 -3.02818 D58 0.05004 -0.00000 -0.00000 -0.00010 -0.00010 0.04994 D59 -3.13815 0.00000 -0.00000 0.00002 0.00002 -3.13812 D60 -0.03900 0.00000 0.00000 0.00002 0.00002 -0.03897 D61 0.06287 0.00000 -0.00000 0.00005 0.00005 0.06292 D62 -3.12117 0.00000 0.00001 0.00005 0.00005 -3.12111 D63 -3.12159 -0.00000 0.00000 -0.00009 -0.00008 -3.12167 D64 0.06270 -0.00000 -0.00000 -0.00010 -0.00010 0.06260 D65 0.06290 -0.00000 -0.00000 -0.00008 -0.00009 0.06282 D66 -3.03599 -0.00000 -0.00001 -0.00010 -0.00011 -3.03610 D67 -0.03020 0.00000 0.00000 0.00005 0.00005 -0.03014 D68 3.06663 0.00000 0.00001 0.00007 0.00008 3.06671 D69 3.05064 0.00000 -0.00000 0.00009 0.00009 3.05073 D70 -0.02585 0.00000 0.00000 0.00004 0.00004 -0.02581 D71 0.03575 0.00000 -0.00000 0.00009 0.00008 0.03583 D72 3.11595 -0.00000 -0.00000 -0.00000 -0.00001 3.11595 D73 -3.08312 0.00000 -0.00001 0.00014 0.00013 -3.08299 D74 -0.00292 0.00000 -0.00001 0.00005 0.00004 -0.00288 D75 0.00496 0.00000 0.00000 0.00004 0.00004 0.00500 D76 3.13982 0.00000 -0.00002 0.00003 0.00001 3.13984 D77 -3.12591 -0.00000 0.00003 -0.00004 -0.00001 -3.12592 D78 0.00895 -0.00000 0.00001 -0.00005 -0.00004 0.00891 D79 -3.09230 -0.00000 0.00029 -0.00002 0.00027 -3.09203 D80 0.04676 -0.00000 0.00029 -0.00003 0.00026 0.04702 D81 0.05636 0.00000 0.00031 -0.00001 0.00030 0.05666 D82 -3.08776 -0.00000 0.00031 -0.00002 0.00028 -3.08748 D83 3.14073 0.00000 0.00000 -0.00001 -0.00000 3.14073 D84 0.00432 -0.00000 0.00003 -0.00001 0.00002 0.00434 D85 0.00166 0.00000 0.00001 0.00000 0.00001 0.00167 D86 -3.13476 0.00000 0.00003 0.00000 0.00003 -3.13473 D87 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D88 0.00101 -0.00000 -0.00000 0.00000 -0.00000 0.00101 D89 -0.00165 -0.00000 -0.00001 -0.00000 -0.00001 -0.00166 D90 3.14014 -0.00000 -0.00000 -0.00001 -0.00001 3.14012 D91 -0.00067 -0.00000 -0.00000 -0.00001 -0.00001 -0.00069 D92 -3.14034 0.00000 0.00001 0.00000 0.00001 -3.14033 D93 3.13583 -0.00000 -0.00003 -0.00000 -0.00003 3.13580 D94 -0.00384 0.00000 -0.00002 0.00001 -0.00001 -0.00385 D95 -0.00034 0.00000 0.00000 0.00001 0.00001 -0.00032 D96 -3.14064 0.00000 0.00001 0.00003 0.00004 -3.14060 D97 3.13934 0.00000 -0.00001 0.00000 -0.00001 3.13934 D98 -0.00096 0.00000 -0.00000 0.00002 0.00002 -0.00094 D99 0.00034 -0.00000 -0.00000 -0.00002 -0.00002 0.00033 D100 -3.14120 -0.00000 -0.00000 -0.00000 -0.00001 -3.14121 D101 3.14064 -0.00000 -0.00001 -0.00003 -0.00004 3.14060 D102 -0.00090 -0.00000 -0.00001 -0.00002 -0.00003 -0.00093 D103 0.00066 0.00000 0.00000 0.00001 0.00001 0.00068 D104 -3.14113 0.00000 0.00000 0.00001 0.00002 -3.14111 D105 -3.14098 -0.00000 0.00001 -0.00000 0.00000 -3.14097 D106 0.00042 -0.00000 0.00001 0.00000 0.00001 0.00042 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001761 0.000006 NO RMS Displacement 0.000354 0.000004 NO Predicted change in Energy=-2.444772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184677 5.354737 7.777418 2 9 0 0.038514 7.364763 1.077609 3 9 0 2.835659 10.168936 4.825041 4 8 0 2.573832 5.935202 5.054312 5 1 0 1.623467 5.757248 5.052996 6 7 0 4.937329 6.173884 1.641175 7 7 0 4.792196 8.217961 2.631553 8 7 0 4.642728 7.222692 3.548901 9 7 0 1.778552 7.734806 8.788983 10 7 0 0.069015 9.103636 16.075871 11 6 0 4.969039 7.528418 1.514185 12 6 0 4.719884 6.021365 2.935898 13 6 0 4.285873 7.529921 4.912390 14 6 0 2.767830 7.335406 5.159304 15 6 0 1.976145 8.100066 4.051430 16 6 0 1.293667 7.382857 3.067106 17 6 0 0.697816 8.071187 2.018799 18 6 0 0.721783 9.465850 1.943730 19 6 0 1.425963 10.148360 2.910660 20 6 0 2.051734 9.487386 3.931855 21 6 0 2.379110 7.854002 6.485829 22 6 0 2.094337 7.134310 7.629560 23 6 0 1.810952 5.509937 9.420807 24 6 0 1.630177 6.849304 9.789306 25 6 0 1.296123 7.312809 11.138884 26 6 0 1.192351 6.419991 12.215839 27 6 0 0.876825 6.874797 13.484966 28 6 0 0.658332 8.244170 13.700870 29 6 0 0.760962 9.146136 12.629978 30 6 0 1.076930 8.680187 11.365643 31 6 0 0.334595 8.716707 15.005508 32 1 0 5.136619 8.027550 0.569734 33 1 0 4.615383 5.090347 3.473714 34 1 0 1.263928 6.300074 3.069174 35 1 0 0.155465 9.959366 1.155737 36 1 0 2.324844 8.931758 6.598027 37 1 0 1.729041 4.631451 10.046370 38 1 0 1.363224 5.358345 12.069105 39 1 0 0.799263 6.179511 14.313585 40 1 0 0.592031 10.204127 12.799220 41 1 0 1.158880 9.369320 10.532306 42 1 0 4.572918 8.561749 5.106708 43 1 0 4.827006 6.865368 5.590915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316670 0.000000 3 F 5.684788 5.452582 0.000000 4 O 2.811350 4.928047 4.248013 0.000000 5 H 2.810595 4.571639 4.580869 0.966883 0.000000 6 N 6.775070 5.072887 5.523989 4.158436 4.774494 7 N 6.440274 5.073478 3.527850 4.000236 4.686079 8 N 5.235611 5.227452 3.684343 2.864301 3.677739 9 N 2.617810 7.913909 4.770252 4.221234 4.229939 10 N 9.348507 15.098757 11.634877 11.738307 11.624044 11 C 7.190664 4.952520 4.741878 4.561562 5.181995 12 C 5.505633 5.212790 4.931684 3.016727 3.760274 13 C 4.165913 5.724760 3.012499 2.344004 3.201647 14 C 3.334312 4.910220 2.853984 1.417473 1.952293 15 C 4.632850 3.624734 2.370118 2.459601 2.572219 16 C 5.205210 2.352410 3.637349 2.771915 2.587495 17 C 6.538467 1.348907 4.104378 4.158871 3.926512 18 C 7.285137 2.373096 3.642081 5.056805 4.922834 19 C 6.873121 3.610194 2.377503 4.864519 4.889834 20 C 5.646664 4.087212 1.369974 3.761716 3.918456 21 C 2.819988 5.913255 2.885406 2.401864 2.649601 22 C 1.787989 6.870776 4.198075 2.880916 2.959172 23 C 1.692479 8.728738 6.623999 4.452989 4.378822 24 C 2.566884 8.870893 6.092378 4.913882 4.860583 25 C 3.990367 10.139700 7.098750 6.368073 6.290068 26 C 4.671087 11.237620 8.448606 7.309650 7.206345 27 C 6.049559 12.445294 9.470094 8.650930 8.538413 28 C 6.765045 12.669027 9.339476 9.152237 9.049971 29 C 6.320523 11.711211 8.140488 8.425397 8.345007 30 C 5.016082 10.423640 6.934621 7.043334 6.977950 31 C 8.183577 13.996492 10.583298 10.572476 10.462891 32 H 8.234598 5.166033 5.290330 5.572903 6.131570 33 H 4.949758 5.644644 5.548474 2.716616 3.448253 34 H 4.889683 2.569345 4.530066 2.406190 2.087936 35 H 8.316668 2.598412 4.548753 6.102563 5.916202 36 H 3.769044 6.177199 2.221490 3.380000 3.599523 37 H 2.424642 9.527200 7.690944 5.228200 5.119799 38 H 4.369596 11.251380 8.819655 7.141824 7.032256 39 H 6.732095 13.310696 10.492611 9.430956 9.306779 40 H 7.160419 12.073298 8.283878 9.062828 8.991250 41 H 4.975796 9.729582 6.001987 6.618435 6.579191 42 H 4.808463 6.182817 2.383370 3.301187 4.070303 43 H 3.747626 6.599165 3.932631 2.495986 3.432193 6 7 8 9 10 6 N 0.000000 7 N 2.275997 0.000000 8 N 2.196863 1.361774 0.000000 9 N 7.969034 6.872367 5.993682 0.000000 10 N 15.512717 14.277343 13.467805 7.608873 0.000000 11 C 1.360843 1.324860 2.083271 7.946350 15.444554 12 C 1.321685 2.218759 1.350894 6.770962 14.275499 13 C 3.600567 2.435566 1.442511 4.621321 12.036685 14 C 4.293378 3.356559 2.474135 3.783221 11.383395 15 C 4.276460 3.155961 2.851839 4.755719 12.216034 16 C 4.095261 3.623094 3.387328 5.753161 13.179105 17 C 4.660024 4.142578 4.315494 6.864149 14.108956 18 C 5.357182 4.312608 4.793969 7.139381 14.151845 19 C 5.453232 3.890484 4.394822 6.364294 13.276127 20 C 4.955115 3.288214 3.462476 5.170867 12.310791 21 C 5.730441 4.561895 3.761391 2.383149 9.943190 22 C 6.698191 5.782111 4.811848 1.343346 8.906197 23 C 8.410573 7.893996 6.740309 2.313071 7.761372 24 C 8.819608 7.943866 6.939563 1.344163 6.858581 25 C 10.235331 9.242105 8.295524 2.435745 5.393208 26 C 11.220916 10.394716 9.362972 3.716949 4.833599 27 C 12.540110 11.615971 10.631483 4.858496 3.511847 28 C 12.962721 11.816060 10.953597 5.063692 2.593570 29 C 12.125598 10.820391 10.061496 4.216703 3.514936 30 C 10.758694 9.502693 8.714393 2.832877 4.835437 31 C 14.361633 13.161828 12.330690 6.457114 1.168727 32 H 2.150298 2.099044 3.125247 8.883602 16.348666 33 H 2.153114 3.243835 2.133845 6.579731 13.985361 34 H 3.943219 4.039613 3.535202 5.919418 13.358965 35 H 6.118148 5.168152 5.775132 8.114772 14.944904 36 H 6.245104 4.725489 4.194122 2.555664 9.744118 37 H 9.127952 8.787802 7.577677 3.348774 7.688369 38 H 11.053554 10.440432 9.317983 4.071764 5.635278 39 H 13.330927 12.512740 11.477755 5.822300 3.491335 40 H 12.634335 11.178894 10.529268 4.856683 3.495865 41 H 10.175446 8.772030 8.094020 2.468766 5.655927 42 H 4.224288 2.508518 2.055409 4.695899 11.870186 43 H 4.011330 3.254004 2.081216 4.502958 11.729562 11 12 13 14 15 11 C 0.000000 12 C 2.086757 0.000000 13 C 3.466196 2.524011 0.000000 14 C 4.262566 3.237400 1.550245 0.000000 15 C 3.965073 3.618496 2.530052 1.561683 0.000000 16 C 3.992632 3.689152 3.518523 2.559824 1.396087 17 C 4.335040 4.606503 4.641120 3.832637 2.401364 18 C 4.687998 5.369701 5.026281 4.366350 2.807346 19 C 4.622513 5.280402 4.363741 3.843139 2.408228 20 C 4.265366 4.486007 3.128018 2.578845 1.394514 21 C 5.615245 4.630313 2.493288 1.476385 2.479763 22 C 6.768828 5.492049 3.513167 2.568305 3.708054 23 C 8.749997 7.125833 5.525522 4.733747 5.963746 24 C 8.949124 7.563133 5.594664 4.792438 5.882798 25 C 10.303961 8.982146 6.910497 6.158068 7.163393 26 C 11.402516 9.935779 8.008882 7.287990 8.372249 27 C 12.667795 11.259675 9.248775 8.550129 9.576084 28 C 12.946419 11.718434 9.534494 8.845008 9.740076 29 C 11.995240 10.927601 8.637032 7.944636 8.727109 30 C 10.654872 9.560390 7.298280 6.571622 7.392079 31 C 14.314534 13.121399 10.903765 10.236032 11.093546 32 H 1.081298 3.130045 4.453097 5.210987 4.702772 33 H 3.147859 1.080259 2.851296 3.360797 4.044470 34 H 4.201745 3.469737 3.747282 2.775297 2.170726 35 H 5.404487 6.285757 6.088918 5.453271 3.893188 36 H 5.899710 5.255264 2.941455 2.194197 2.701566 37 H 9.575394 7.838100 6.426217 5.681009 6.930487 38 H 11.362986 9.753063 8.029706 7.323048 8.495635 39 H 13.528903 12.035284 10.117436 9.434628 10.506446 40 H 12.396355 11.481280 9.110320 8.445826 9.103113 41 H 9.961563 9.032994 6.689165 5.966128 6.654373 42 H 3.759109 3.344782 1.088496 2.182894 2.840772 43 H 4.132739 2.787998 1.093092 2.155790 3.467261 16 17 18 19 20 16 C 0.000000 17 C 1.388447 0.000000 18 C 2.434724 1.396887 0.000000 19 C 2.773082 2.374924 1.377187 0.000000 20 C 2.398228 2.738338 2.392044 1.367960 0.000000 21 C 3.617710 4.777894 5.096611 4.353664 3.049246 22 C 4.638839 5.857358 6.296716 5.639081 4.383127 23 C 6.644165 7.911308 8.528905 8.002824 6.782822 24 C 6.751732 7.921053 8.320129 7.631595 6.437928 25 C 8.072082 9.171099 9.461306 8.704072 7.565778 26 C 9.199820 10.341694 10.724500 10.027046 8.875351 27 C 10.438567 11.529804 11.829527 11.083037 9.973363 28 C 10.687490 11.683418 11.820612 10.983798 9.945894 29 C 9.738658 10.665676 10.691102 9.793458 8.799994 30 C 8.402128 9.374332 9.461281 8.588602 7.540757 31 C 12.050909 13.007815 13.088971 12.228085 11.232467 32 H 4.628259 4.669546 4.842246 4.873062 4.790772 33 H 4.056443 5.133177 6.053593 6.006074 5.110395 34 H 1.083194 2.135559 3.403334 3.854956 3.394674 35 H 3.404002 2.145749 1.088672 2.174774 3.394913 36 H 3.991218 4.935294 4.951518 3.985571 2.737112 37 H 7.514646 8.794152 9.488875 9.024771 7.814828 38 H 9.227105 10.431248 10.945604 10.335632 9.150839 39 H 11.321474 12.439876 12.799193 12.090129 10.967728 40 H 10.157061 10.989909 10.881339 9.923818 9.015243 41 H 7.726152 8.624242 8.600233 7.666011 6.661613 42 H 4.037728 4.979181 5.064885 4.152503 2.931458 43 H 4.372859 5.591442 6.075962 5.434050 4.162883 21 22 23 24 25 21 C 0.000000 22 C 1.381004 0.000000 23 C 3.798887 2.434638 0.000000 24 C 3.533169 2.227370 1.400849 0.000000 25 C 4.807980 3.603382 2.543066 1.465534 0.000000 26 C 6.024766 4.728403 3.003843 2.502811 1.402756 27 C 7.225207 5.986273 4.387804 3.771749 2.423173 28 C 7.427659 6.336774 5.208023 4.265028 2.799640 29 C 6.483717 5.552434 4.962178 3.755049 2.422983 30 C 5.117698 4.169313 3.790998 2.478518 1.403278 31 C 8.803933 7.746308 6.606958 5.689858 4.224482 32 H 6.529484 7.739154 9.784679 9.933978 11.267973 33 H 4.659565 5.272998 6.588536 7.203617 8.643591 34 H 3.915591 4.709845 6.423923 6.752478 8.133073 35 H 6.147115 7.324653 9.531497 9.294394 10.390793 36 H 1.084938 2.085189 4.465539 3.873427 4.929366 37 H 4.846120 3.498388 1.081562 2.234889 2.927574 38 H 6.199460 4.837162 2.690153 2.737098 2.165582 39 H 8.159265 6.874959 5.040945 4.648456 3.407340 40 H 6.969623 6.197264 5.910572 4.625166 3.407665 41 H 4.489892 3.781044 4.068842 2.669204 2.148490 42 H 2.686201 3.813886 5.962673 5.789552 6.977420 43 H 2.787555 3.419924 5.059827 5.276975 6.591456 26 27 28 29 30 26 C 0.000000 27 C 1.384589 0.000000 28 C 2.412078 1.403402 0.000000 29 C 2.790963 2.429693 1.403882 0.000000 30 C 2.417570 2.791237 2.412182 1.384012 0.000000 31 C 3.713880 2.449223 1.424843 2.451395 3.714972 32 H 12.400535 13.648367 13.875472 12.878164 11.552431 33 H 9.482081 10.834493 11.410503 10.730479 9.364302 34 H 9.147731 10.438816 10.824934 9.988094 8.633151 35 H 11.658823 12.729682 12.671824 11.518949 10.330903 36 H 6.257102 7.331970 7.328057 6.235072 4.934647 37 H 2.862431 4.193187 5.249146 5.290992 4.307899 38 H 1.085275 2.130933 3.389324 3.876166 3.407559 39 H 2.147764 1.084458 2.158263 3.411285 3.875674 40 H 3.875616 3.411128 2.158426 1.084678 2.147711 41 H 3.396166 3.875616 3.399457 2.146713 1.084467 42 H 8.158131 9.311397 9.449045 8.454118 7.170092 43 H 7.569590 8.827234 9.222272 8.442928 7.120682 31 32 33 34 35 31 C 0.000000 32 H 15.229115 0.000000 33 H 12.824115 4.163166 0.000000 34 H 12.213920 4.922308 3.585992 0.000000 35 H 13.906561 5.374682 6.997944 4.275552 0.000000 36 H 8.642516 6.712972 5.455671 4.528146 5.948168 37 H 6.574713 10.627874 7.193147 7.189012 10.483614 38 H 4.578115 12.393494 9.193971 9.049611 11.905027 39 H 2.670587 14.530016 11.543477 11.254654 13.705136 40 H 2.673275 13.226908 11.371155 10.505563 11.654235 41 H 4.595093 10.810902 8.948785 8.070294 9.448547 42 H 10.769106 4.602962 3.836549 4.496235 6.089121 43 H 10.594516 5.163215 2.770925 4.401620 7.146112 36 37 38 39 40 36 H 0.000000 37 H 5.544249 0.000000 38 H 6.605050 2.180288 0.000000 39 H 8.332593 4.633585 2.455618 0.000000 40 H 6.563258 6.318678 4.960787 4.305088 0.000000 41 H 4.126680 4.796731 4.300166 4.960068 2.481354 42 H 2.723009 6.923520 8.308965 10.231428 8.815872 43 H 3.397802 5.868462 7.499056 9.632138 9.002332 41 42 43 41 H 0.000000 42 H 6.461033 0.000000 43 H 6.643965 1.782337 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): 0.3452543 0.0570159 0.0542875 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 2809.5595504162 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= -0.000193 0.000148 -0.000096 Rot= 1.000000 -0.000003 0.000002 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 3.77D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2871 555. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3336 2672. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234623 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002789 -0.000005392 -0.000010290 2 9 0.000001539 0.000000045 0.000000195 3 9 0.000009732 0.000005621 0.000006881 4 8 -0.000006680 0.000002314 0.000003485 5 1 0.000010470 -0.000001010 0.000005245 6 7 -0.000007142 0.000000346 0.000011284 7 7 -0.000002065 0.000002560 0.000002767 8 7 -0.000006880 0.000002844 0.000005098 9 7 -0.000002187 0.000001208 0.000003882 10 7 0.000003551 0.000004038 0.000001845 11 6 0.000010700 -0.000004156 -0.000003009 12 6 0.000005979 -0.000013374 -0.000005428 13 6 0.000016543 0.000000902 -0.000002842 14 6 0.000000513 -0.000014043 -0.000000717 15 6 -0.000003440 0.000006314 -0.000007941 16 6 0.000000941 -0.000009159 -0.000002561 17 6 0.000001100 -0.000004957 0.000001567 18 6 -0.000001360 0.000009267 -0.000003878 19 6 0.000005319 -0.000008807 0.000001825 20 6 -0.000011284 -0.000004113 -0.000011389 21 6 -0.000003474 0.000008681 0.000010024 22 6 -0.000000132 0.000003158 -0.000002141 23 6 -0.000004994 -0.000001195 0.000012829 24 6 0.000004272 0.000000345 -0.000013853 25 6 -0.000001321 -0.000003827 0.000002079 26 6 -0.000003577 -0.000001501 0.000004000 27 6 0.000000069 -0.000006589 -0.000000553 28 6 0.000001895 0.000007605 0.000006975 29 6 -0.000000441 0.000004016 -0.000005683 30 6 -0.000003576 0.000012784 0.000002528 31 6 -0.000014618 -0.000001709 -0.000010489 32 1 0.000000981 -0.000002403 0.000006017 33 1 0.000001930 0.000002645 -0.000002142 34 1 0.000004871 0.000004917 0.000002243 35 1 0.000006013 -0.000003930 0.000000950 36 1 -0.000001512 -0.000005534 -0.000002576 37 1 -0.000000297 0.000005362 -0.000001999 38 1 -0.000002785 0.000006089 0.000000868 39 1 -0.000001964 0.000004868 -0.000003512 40 1 -0.000000949 -0.000001549 -0.000002310 41 1 -0.000001336 -0.000002626 0.000001943 42 1 -0.000003964 -0.000003157 -0.000000162 43 1 -0.000003229 0.000003096 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016543 RMS 0.000005701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017653 RMS 0.000003483 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= -1.81D-08 DEPred=-2.44D-08 R= 7.40D-01 Trust test= 7.40D-01 RLast= 1.32D-03 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00153 0.00580 0.00838 0.01004 0.01181 Eigenvalues --- 0.01233 0.01525 0.01579 0.01688 0.01784 Eigenvalues --- 0.01803 0.01827 0.02003 0.02041 0.02048 Eigenvalues --- 0.02083 0.02120 0.02127 0.02163 0.02170 Eigenvalues --- 0.02172 0.02182 0.02198 0.02206 0.02213 Eigenvalues --- 0.02229 0.02275 0.02306 0.02334 0.02397 Eigenvalues --- 0.02453 0.02475 0.02495 0.03465 0.05059 Eigenvalues --- 0.05303 0.05515 0.05871 0.07077 0.07296 Eigenvalues --- 0.08256 0.08435 0.09358 0.12684 0.13638 Eigenvalues --- 0.15825 0.15860 0.15983 0.15999 0.16003 Eigenvalues --- 0.16003 0.16008 0.16018 0.16108 0.16178 Eigenvalues --- 0.16467 0.17542 0.20487 0.22051 0.22754 Eigenvalues --- 0.22866 0.22991 0.23582 0.23647 0.23916 Eigenvalues --- 0.23990 0.24072 0.24840 0.24938 0.24954 Eigenvalues --- 0.25000 0.25129 0.25715 0.25795 0.26106 Eigenvalues --- 0.26547 0.28421 0.31988 0.32926 0.34102 Eigenvalues --- 0.34285 0.34652 0.34850 0.34995 0.35056 Eigenvalues --- 0.35140 0.35182 0.35284 0.35452 0.35609 Eigenvalues --- 0.35801 0.36173 0.37144 0.38320 0.39665 Eigenvalues --- 0.40121 0.40506 0.41455 0.41916 0.42297 Eigenvalues --- 0.43526 0.44412 0.44650 0.45196 0.45915 Eigenvalues --- 0.46257 0.46625 0.46674 0.47450 0.48985 Eigenvalues --- 0.49647 0.50716 0.51078 0.51178 0.52625 Eigenvalues --- 0.53213 0.53955 0.54854 0.55820 0.56778 Eigenvalues --- 0.59121 0.65498 1.22495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.61677404D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26089 -0.44364 0.18275 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023976 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37881 0.00000 0.00001 0.00000 0.00002 3.37883 R2 3.19832 0.00001 0.00001 0.00002 0.00002 3.19834 R3 2.54907 -0.00000 -0.00000 0.00000 0.00000 2.54907 R4 2.58888 0.00001 0.00001 -0.00000 0.00001 2.58888 R5 1.82714 -0.00001 -0.00001 0.00000 -0.00001 1.82714 R6 2.67863 -0.00000 0.00000 -0.00003 -0.00003 2.67861 R7 2.57162 -0.00000 -0.00000 -0.00000 -0.00000 2.57162 R8 2.49762 -0.00001 -0.00000 -0.00001 -0.00001 2.49761 R9 2.57338 -0.00000 0.00000 -0.00000 -0.00000 2.57338 R10 2.50362 0.00000 0.00000 -0.00000 0.00000 2.50362 R11 2.55282 0.00001 0.00000 0.00001 0.00001 2.55283 R12 2.72595 -0.00001 -0.00000 -0.00001 -0.00002 2.72593 R13 2.53856 -0.00000 -0.00000 -0.00000 -0.00000 2.53855 R14 2.54010 -0.00000 0.00000 -0.00001 -0.00000 2.54010 R15 2.20857 0.00000 0.00000 -0.00000 0.00000 2.20858 R16 2.04336 -0.00000 -0.00001 -0.00000 -0.00001 2.04335 R17 2.04139 -0.00001 -0.00001 0.00000 -0.00001 2.04139 R18 2.92954 0.00000 0.00000 0.00001 0.00001 2.92955 R19 2.05696 -0.00000 -0.00001 0.00000 -0.00001 2.05695 R20 2.06565 -0.00001 -0.00001 -0.00000 -0.00001 2.06564 R21 2.95115 0.00001 -0.00000 0.00004 0.00004 2.95119 R22 2.78996 0.00000 0.00001 -0.00001 0.00000 2.78997 R23 2.63822 -0.00000 -0.00001 0.00000 -0.00000 2.63822 R24 2.63525 -0.00000 0.00000 -0.00001 -0.00001 2.63524 R25 2.62378 0.00000 0.00000 -0.00000 0.00000 2.62378 R26 2.04694 -0.00001 -0.00001 -0.00001 -0.00001 2.04693 R27 2.63973 0.00001 0.00001 0.00000 0.00001 2.63974 R28 2.60251 -0.00000 -0.00000 -0.00001 -0.00001 2.60249 R29 2.05729 -0.00000 -0.00001 -0.00000 -0.00001 2.05728 R30 2.58507 -0.00001 -0.00001 -0.00000 -0.00001 2.58506 R31 2.60972 -0.00001 0.00000 -0.00001 -0.00000 2.60972 R32 2.05024 -0.00001 -0.00001 -0.00000 -0.00001 2.05023 R33 2.64722 -0.00000 -0.00000 -0.00000 -0.00001 2.64721 R34 2.04386 -0.00001 -0.00001 -0.00000 -0.00001 2.04385 R35 2.76946 0.00000 0.00001 0.00000 0.00001 2.76947 R36 2.65083 0.00000 0.00000 -0.00000 0.00000 2.65083 R37 2.65181 0.00001 0.00000 0.00000 0.00001 2.65182 R38 2.61649 -0.00000 -0.00000 -0.00001 -0.00001 2.61649 R39 2.05087 -0.00000 -0.00001 0.00000 -0.00001 2.05086 R40 2.65204 0.00000 0.00000 0.00000 0.00001 2.65205 R41 2.04933 -0.00000 -0.00001 0.00000 -0.00001 2.04932 R42 2.65295 0.00000 0.00000 -0.00000 0.00000 2.65295 R43 2.69256 -0.00001 -0.00001 -0.00000 -0.00001 2.69255 R44 2.61540 -0.00001 -0.00000 -0.00000 -0.00001 2.61540 R45 2.04974 -0.00000 -0.00001 0.00000 -0.00000 2.04974 R46 2.04935 -0.00000 -0.00001 -0.00000 -0.00001 2.04934 A1 1.54867 -0.00000 0.00000 -0.00001 -0.00001 1.54866 A2 1.89276 0.00000 0.00001 0.00001 0.00001 1.89277 A3 1.78248 0.00000 0.00001 0.00001 0.00001 1.78250 A4 1.77461 -0.00000 0.00001 -0.00001 -0.00001 1.77460 A5 1.91558 0.00000 -0.00000 0.00001 0.00001 1.91559 A6 2.10393 -0.00000 -0.00000 -0.00001 -0.00001 2.10391 A7 2.25551 0.00000 0.00001 -0.00000 0.00001 2.25551 A8 1.95387 -0.00000 0.00001 -0.00001 -0.00001 1.95386 A9 2.02221 0.00000 -0.00001 0.00000 -0.00000 2.02221 A10 2.14669 0.00000 0.00001 0.00001 0.00001 2.14670 A11 2.11424 -0.00000 -0.00000 -0.00001 -0.00001 2.11423 A12 1.92975 -0.00000 -0.00000 -0.00001 -0.00001 1.92974 A13 2.21814 0.00000 -0.00000 -0.00000 -0.00000 2.21814 A14 2.13529 0.00000 0.00000 0.00002 0.00002 2.13530 A15 1.94558 -0.00001 -0.00001 -0.00002 -0.00002 1.94556 A16 1.88115 0.00000 -0.00000 0.00001 0.00001 1.88116 A17 1.91217 0.00000 0.00002 0.00000 0.00002 1.91219 A18 1.92702 -0.00000 -0.00001 -0.00001 -0.00002 1.92700 A19 1.88558 0.00000 -0.00000 0.00000 -0.00000 1.88558 A20 1.91234 0.00000 0.00000 0.00002 0.00002 1.91236 A21 1.81952 -0.00000 -0.00001 -0.00001 -0.00002 1.81950 A22 1.94094 0.00001 -0.00002 0.00004 0.00003 1.94096 A23 1.95789 -0.00001 0.00002 -0.00002 0.00000 1.95789 A24 1.89862 -0.00001 0.00000 -0.00004 -0.00004 1.89858 A25 1.93570 0.00000 0.00001 -0.00000 0.00001 1.93570 A26 1.90915 0.00000 -0.00001 0.00002 0.00002 1.90917 A27 2.09031 0.00000 -0.00001 -0.00001 -0.00002 2.09029 A28 2.11819 -0.00000 0.00000 -0.00001 -0.00001 2.11818 A29 2.06817 0.00000 0.00001 0.00002 0.00002 2.06819 A30 2.07995 -0.00000 -0.00000 -0.00001 -0.00001 2.07994 A31 2.12423 -0.00000 -0.00001 -0.00001 -0.00002 2.12420 A32 2.07742 0.00001 0.00001 0.00002 0.00003 2.07745 A33 2.06796 0.00000 0.00000 0.00001 0.00001 2.06797 A34 2.08720 -0.00000 0.00000 -0.00001 -0.00001 2.08719 A35 2.12725 0.00000 -0.00000 0.00001 0.00000 2.12725 A36 2.05537 -0.00000 -0.00000 -0.00001 -0.00001 2.05536 A37 2.07438 0.00000 -0.00000 0.00002 0.00001 2.07440 A38 2.15258 0.00000 0.00000 -0.00000 0.00000 2.15259 A39 2.11598 0.00000 0.00001 0.00002 0.00003 2.11601 A40 2.06013 -0.00000 0.00000 0.00001 0.00002 2.06015 A41 2.10376 -0.00000 0.00000 0.00000 0.00000 2.10376 A42 2.11754 0.00000 -0.00000 -0.00002 -0.00002 2.11751 A43 2.23364 -0.00002 0.00002 -0.00006 -0.00004 2.23360 A44 2.04319 0.00001 -0.00001 0.00003 0.00002 2.04321 A45 2.00615 0.00001 -0.00001 0.00003 0.00002 2.00617 A46 1.96645 0.00000 -0.00001 0.00002 0.00001 1.96646 A47 2.18554 -0.00001 0.00002 -0.00003 -0.00002 2.18553 A48 2.12977 0.00000 -0.00001 0.00002 0.00001 2.12978 A49 1.95152 -0.00000 -0.00000 -0.00000 -0.00001 1.95152 A50 2.09885 0.00000 -0.00000 -0.00000 -0.00000 2.09885 A51 2.23276 0.00000 0.00001 0.00000 0.00001 2.23277 A52 2.00408 0.00000 0.00000 0.00001 0.00001 2.00410 A53 2.09685 -0.00000 -0.00000 -0.00001 -0.00001 2.09684 A54 2.18223 -0.00000 0.00000 -0.00001 -0.00001 2.18223 A55 2.12065 0.00000 0.00001 0.00000 0.00001 2.12066 A56 2.08586 -0.00000 -0.00000 0.00000 -0.00000 2.08586 A57 2.07667 -0.00000 -0.00000 -0.00000 -0.00000 2.07667 A58 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A59 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A60 2.07275 -0.00000 -0.00000 0.00000 -0.00000 2.07274 A61 2.09094 -0.00000 -0.00000 0.00000 0.00000 2.09094 A62 2.10142 -0.00000 0.00000 -0.00000 0.00000 2.10142 A63 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A64 2.09228 0.00000 -0.00000 -0.00000 -0.00000 2.09228 A65 2.09421 -0.00000 0.00000 0.00000 0.00000 2.09421 A66 2.09670 0.00000 -0.00000 0.00000 0.00000 2.09670 A67 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A68 2.09009 0.00000 0.00000 -0.00000 0.00000 2.09009 A69 2.10189 -0.00000 -0.00000 -0.00000 -0.00000 2.10189 A70 2.10753 -0.00000 0.00000 -0.00000 0.00000 2.10753 A71 2.07513 -0.00000 -0.00000 -0.00000 -0.00001 2.07512 A72 2.10052 0.00000 0.00000 0.00000 0.00001 2.10053 A73 3.14099 -0.00000 -0.00001 0.00000 -0.00000 3.14099 A74 3.14152 0.00001 -0.00025 0.00042 0.00017 3.14169 D1 -0.01429 0.00000 0.00003 -0.00001 0.00002 -0.01427 D2 3.07082 0.00000 0.00000 -0.00001 -0.00001 3.07081 D3 0.00510 -0.00000 -0.00002 0.00000 -0.00002 0.00508 D4 3.13695 0.00000 0.00003 0.00002 0.00005 3.13700 D5 -2.98024 -0.00000 0.00002 -0.00029 -0.00027 -2.98051 D6 -0.93719 -0.00001 0.00001 -0.00032 -0.00032 -0.93750 D7 1.20723 -0.00000 0.00000 -0.00027 -0.00027 1.20696 D8 0.00368 -0.00000 0.00007 -0.00016 -0.00009 0.00359 D9 3.13511 -0.00000 0.00000 -0.00001 -0.00001 3.13511 D10 -0.01242 0.00000 -0.00003 0.00010 0.00007 -0.01235 D11 3.13306 0.00000 -0.00001 0.00004 0.00003 3.13309 D12 -0.01367 -0.00000 0.00005 -0.00006 -0.00002 -0.01369 D13 -3.03041 -0.00000 0.00002 -0.00006 -0.00004 -3.03044 D14 0.00620 0.00000 -0.00007 0.00014 0.00007 0.00626 D15 -3.12544 -0.00000 -0.00000 -0.00001 -0.00001 -3.12545 D16 0.01737 -0.00000 -0.00001 -0.00003 -0.00004 0.01733 D17 -3.12789 0.00000 -0.00003 0.00003 0.00001 -3.12789 D18 3.02006 -0.00000 0.00002 -0.00003 -0.00002 3.02004 D19 -0.12521 0.00000 -0.00000 0.00003 0.00002 -0.12518 D20 1.72163 0.00000 0.00003 0.00005 0.00008 1.72171 D21 -0.39568 0.00000 0.00004 0.00007 0.00011 -0.39557 D22 -2.47540 -0.00000 0.00003 0.00004 0.00007 -2.47533 D23 -1.26807 0.00000 0.00000 0.00005 0.00005 -1.26801 D24 2.89780 0.00000 0.00001 0.00007 0.00009 2.89789 D25 0.81808 -0.00000 0.00001 0.00004 0.00005 0.81813 D26 0.01971 -0.00000 -0.00003 0.00001 -0.00002 0.01970 D27 -3.06746 0.00000 0.00000 0.00001 0.00001 -3.06744 D28 -0.01614 -0.00000 0.00001 -0.00001 -0.00000 -0.01614 D29 3.13185 -0.00000 -0.00001 -0.00000 -0.00001 3.13184 D30 1.18828 0.00000 -0.00002 -0.00003 -0.00005 1.18823 D31 -0.88386 -0.00000 0.00001 -0.00006 -0.00005 -0.88391 D32 -2.98431 -0.00000 0.00001 -0.00006 -0.00005 -2.98437 D33 -3.00451 0.00000 -0.00003 -0.00004 -0.00007 -3.00457 D34 1.20654 -0.00000 0.00000 -0.00007 -0.00007 1.20647 D35 -0.89392 -0.00000 -0.00000 -0.00007 -0.00007 -0.89398 D36 -0.91356 0.00000 -0.00003 -0.00002 -0.00006 -0.91361 D37 -2.98570 -0.00000 -0.00000 -0.00005 -0.00006 -2.98576 D38 1.19703 -0.00000 -0.00000 -0.00005 -0.00006 1.19697 D39 -0.08736 -0.00000 0.00003 -0.00003 0.00000 -0.08735 D40 -3.10465 0.00000 0.00003 0.00003 0.00005 -3.10460 D41 1.90684 -0.00000 0.00001 -0.00003 -0.00003 1.90682 D42 -1.11045 0.00000 0.00000 0.00002 0.00002 -1.11043 D43 -2.25956 0.00000 0.00002 -0.00005 -0.00003 -2.25959 D44 1.00633 0.00000 0.00001 0.00000 0.00002 1.00635 D45 0.20951 -0.00000 0.00009 -0.00001 0.00008 0.20959 D46 -2.95527 -0.00000 0.00007 0.00000 0.00008 -2.95519 D47 -1.81723 -0.00000 0.00008 0.00001 0.00009 -1.81713 D48 1.30118 -0.00000 0.00006 0.00003 0.00009 1.30127 D49 2.37177 0.00000 0.00008 0.00005 0.00013 2.37190 D50 -0.79300 0.00000 0.00006 0.00007 0.00012 -0.79288 D51 -3.03841 0.00000 0.00000 0.00004 0.00004 -3.03837 D52 0.04208 0.00000 0.00000 0.00002 0.00002 0.04210 D53 -0.01757 -0.00000 0.00001 -0.00001 -0.00001 -0.01758 D54 3.06292 -0.00000 0.00001 -0.00003 -0.00002 3.06289 D55 -0.00935 0.00000 -0.00001 -0.00002 -0.00003 -0.00938 D56 3.06876 -0.00000 -0.00001 -0.00010 -0.00010 3.06866 D57 -3.02818 0.00000 -0.00002 0.00004 0.00002 -3.02816 D58 0.04994 -0.00000 -0.00001 -0.00004 -0.00005 0.04988 D59 -3.13812 0.00000 0.00001 0.00001 0.00001 -3.13811 D60 -0.03897 0.00000 0.00000 0.00005 0.00006 -0.03891 D61 0.06292 0.00000 0.00000 0.00003 0.00003 0.06295 D62 -3.12111 0.00000 0.00000 0.00008 0.00008 -3.12104 D63 -3.12167 0.00000 -0.00001 0.00001 -0.00000 -3.12167 D64 0.06260 -0.00000 -0.00001 -0.00004 -0.00005 0.06255 D65 0.06282 -0.00000 -0.00001 -0.00004 -0.00005 0.06277 D66 -3.03610 -0.00000 -0.00000 -0.00009 -0.00010 -3.03619 D67 -0.03014 -0.00000 0.00000 -0.00002 -0.00001 -0.03015 D68 3.06671 0.00000 -0.00000 0.00004 0.00004 3.06675 D69 3.05073 -0.00000 0.00001 -0.00002 -0.00001 3.05071 D70 -0.02581 0.00000 0.00001 0.00006 0.00006 -0.02575 D71 0.03583 -0.00000 0.00002 -0.00003 -0.00000 0.03583 D72 3.11595 -0.00000 -0.00001 -0.00003 -0.00004 3.11591 D73 -3.08299 -0.00000 0.00004 -0.00004 0.00000 -3.08299 D74 -0.00288 -0.00000 0.00002 -0.00005 -0.00003 -0.00291 D75 0.00500 0.00000 0.00002 0.00000 0.00002 0.00502 D76 3.13984 0.00000 0.00003 -0.00000 0.00003 3.13986 D77 -3.12592 -0.00000 -0.00004 -0.00002 -0.00006 -3.12598 D78 0.00891 -0.00000 -0.00002 -0.00002 -0.00005 0.00887 D79 -3.09203 -0.00000 -0.00032 -0.00009 -0.00041 -3.09244 D80 0.04702 -0.00000 -0.00032 -0.00009 -0.00041 0.04661 D81 0.05666 -0.00000 -0.00034 -0.00008 -0.00042 0.05623 D82 -3.08748 -0.00000 -0.00034 -0.00008 -0.00042 -3.08790 D83 3.14073 -0.00000 -0.00000 -0.00001 -0.00001 3.14072 D84 0.00434 -0.00000 -0.00003 -0.00001 -0.00004 0.00430 D85 0.00167 -0.00000 -0.00000 -0.00001 -0.00001 0.00166 D86 -3.13473 -0.00000 -0.00003 -0.00001 -0.00004 -3.13477 D87 -3.14078 0.00000 0.00000 0.00001 0.00001 -3.14077 D88 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D89 -0.00166 0.00000 0.00000 0.00001 0.00001 -0.00165 D90 3.14012 0.00000 0.00000 0.00000 0.00001 3.14013 D91 -0.00069 0.00000 -0.00000 0.00001 0.00001 -0.00068 D92 -3.14033 -0.00000 -0.00001 -0.00000 -0.00001 -3.14034 D93 3.13580 0.00000 0.00002 0.00001 0.00004 3.13583 D94 -0.00385 -0.00000 0.00002 0.00000 0.00002 -0.00383 D95 -0.00032 -0.00000 0.00001 -0.00001 -0.00000 -0.00033 D96 -3.14060 -0.00000 0.00001 -0.00002 -0.00001 -3.14061 D97 3.13934 -0.00000 0.00001 0.00000 0.00001 3.13935 D98 -0.00094 -0.00000 0.00001 -0.00001 0.00000 -0.00094 D99 0.00033 0.00000 -0.00001 0.00001 0.00000 0.00033 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 3.14060 0.00000 -0.00001 0.00002 0.00001 3.14062 D102 -0.00093 0.00000 -0.00000 0.00001 0.00001 -0.00092 D103 0.00068 -0.00000 0.00000 -0.00001 -0.00001 0.00067 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14097 -0.00000 -0.00001 -0.00000 -0.00001 -3.14098 D106 0.00042 0.00000 -0.00001 0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001140 0.000006 NO RMS Displacement 0.000240 0.000004 NO Predicted change in Energy=-7.047286D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184900 5.354814 7.777423 2 9 0 0.038691 7.364601 1.077411 3 9 0 2.835457 10.169025 4.824955 4 8 0 2.573829 5.935279 5.054361 5 1 0 1.623488 5.757219 5.053276 6 7 0 4.937253 6.173851 1.641326 7 7 0 4.792120 8.217987 2.631577 8 7 0 4.642629 7.222769 3.548976 9 7 0 1.778436 7.734839 8.788989 10 7 0 0.069195 9.103529 16.075959 11 6 0 4.969025 7.528375 1.514261 12 6 0 4.719813 6.021397 2.936051 13 6 0 4.285751 7.530090 4.912429 14 6 0 2.767711 7.335488 5.159317 15 6 0 1.976045 8.100094 4.051362 16 6 0 1.293681 7.382811 3.067016 17 6 0 0.697901 8.071077 2.018626 18 6 0 0.721885 9.465738 1.943460 19 6 0 1.425966 10.148292 2.910423 20 6 0 2.051614 9.487406 3.931743 21 6 0 2.378919 7.854098 6.485817 22 6 0 2.094270 7.134381 7.629561 23 6 0 1.811175 5.509973 9.420829 24 6 0 1.630222 6.849316 9.789314 25 6 0 1.296157 7.312788 11.138906 26 6 0 1.192065 6.419909 12.215781 27 6 0 0.876544 6.874686 13.484915 28 6 0 0.658368 8.244098 13.700915 29 6 0 0.761314 9.146125 12.630104 30 6 0 1.077275 8.680204 11.365760 31 6 0 0.334624 8.716606 15.005556 32 1 0 5.136627 8.027457 0.569791 33 1 0 4.615298 5.090407 3.473905 34 1 0 1.264012 6.300032 3.069150 35 1 0 0.155700 9.959210 1.155351 36 1 0 2.324491 8.931845 6.597974 37 1 0 1.729458 4.631485 10.046407 38 1 0 1.362655 5.358232 12.068970 39 1 0 0.798728 6.179351 14.313466 40 1 0 0.592635 10.204142 12.799415 41 1 0 1.159467 9.369378 10.532486 42 1 0 4.572693 8.561959 5.106661 43 1 0 4.826910 6.865636 5.591023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316804 0.000000 3 F 5.684797 5.452593 0.000000 4 O 2.811276 4.928085 4.248021 0.000000 5 H 2.810354 4.571954 4.580942 0.966879 0.000000 6 N 6.774803 5.072652 5.523989 4.158305 4.774518 7 N 6.440116 5.073340 3.527887 4.000181 4.686174 8 N 5.235405 5.227331 3.684348 2.864219 3.677767 9 N 2.617822 7.914052 4.770337 4.221198 4.229721 10 N 9.348517 15.099048 11.634973 11.738255 11.623819 11 C 7.190474 4.952358 4.741924 4.561494 5.182107 12 C 5.505362 5.212642 4.931691 3.016605 3.760274 13 C 4.165765 5.724707 3.012471 2.343981 3.201649 14 C 3.334249 4.910229 2.854001 1.417459 1.952286 15 C 4.632895 3.624731 2.370129 2.459629 2.572390 16 C 5.205284 2.352416 3.637363 2.771943 2.587769 17 C 6.538577 1.348908 4.104389 4.158897 3.926799 18 C 7.285275 2.373093 3.642088 5.056831 4.923104 19 C 6.873217 3.610180 2.377504 4.864518 4.890026 20 C 5.646710 4.087221 1.369978 3.761727 3.918600 21 C 2.819984 5.913302 2.885442 2.401858 2.649482 22 C 1.787998 6.870886 4.198123 2.880881 2.958962 23 C 1.692491 8.728916 6.624045 4.452928 4.378570 24 C 2.566887 8.871062 6.092448 4.913821 4.860327 25 C 3.990375 10.139901 7.098839 6.368019 6.289820 26 C 4.671099 11.237705 8.448723 7.309588 7.206023 27 C 6.049567 12.445408 9.470212 8.650867 8.538103 28 C 6.765058 12.669268 9.339578 9.152187 9.049733 29 C 6.320533 11.711564 8.140561 8.425356 8.344839 30 C 5.016095 10.423991 6.934689 7.043298 6.977796 31 C 8.183585 13.996740 10.583399 10.572422 10.462649 32 H 8.234420 5.165850 5.290380 5.572837 6.131701 33 H 4.949446 5.644508 5.548471 2.716476 3.448184 34 H 4.889715 2.569386 4.530055 2.406186 2.088211 35 H 8.316848 2.598415 4.548748 6.102594 5.916498 36 H 3.769050 6.177196 2.221553 3.379988 3.599409 37 H 2.424648 9.527408 7.690978 5.228132 5.119557 38 H 4.369608 11.251345 8.819786 7.141755 7.031869 39 H 6.732101 13.310733 10.492740 9.430884 9.306425 40 H 7.160425 12.073741 8.283930 9.062791 8.991132 41 H 4.975802 9.730042 6.002023 6.618406 6.579114 42 H 4.808358 6.182693 2.383277 3.301157 4.070286 43 H 3.747419 6.599144 3.932572 2.495986 3.432153 6 7 8 9 10 6 N 0.000000 7 N 2.275995 0.000000 8 N 2.196852 1.361773 0.000000 9 N 7.968933 6.872368 5.993626 0.000000 10 N 15.512564 14.277311 13.467698 7.608860 0.000000 11 C 1.360842 1.324860 2.083265 7.946329 15.444497 12 C 1.321678 2.218770 1.350900 6.770854 14.275328 13 C 3.600549 2.435548 1.442502 4.621284 12.036589 14 C 4.293317 3.356561 2.474111 3.783208 11.383367 15 C 4.276382 3.155941 2.851800 4.755793 12.216133 16 C 4.095094 3.623010 3.387234 5.753250 13.179258 17 C 4.659821 4.142453 4.315377 6.864286 14.109211 18 C 5.356971 4.312447 4.793832 7.139578 14.152199 19 C 5.453066 3.890350 4.394696 6.364474 13.276435 20 C 4.955055 3.288195 3.462434 5.170972 12.310944 21 C 5.730393 4.561921 3.761382 2.383150 9.943175 22 C 6.698069 5.782079 4.811769 1.343344 8.906184 23 C 8.410337 7.893878 6.740138 2.313076 7.761372 24 C 8.819434 7.943806 6.939444 1.344161 6.858585 25 C 10.235174 9.242066 8.295422 2.435741 5.393207 26 C 11.220788 10.394732 9.362932 3.716958 4.833594 27 C 12.539981 11.615986 10.631437 4.858497 3.511846 28 C 12.962579 11.816041 10.953507 5.063685 2.593566 29 C 12.125432 10.820322 10.061351 4.216685 3.514935 30 C 10.758525 9.502614 8.714240 2.832859 4.835433 31 C 14.361492 13.161811 12.330600 6.457102 1.168728 32 H 2.150301 2.099035 3.125236 8.883597 16.348641 33 H 2.153103 3.243846 2.133858 6.579583 13.985134 34 H 3.943007 4.039501 3.535072 5.919448 13.359052 35 H 6.117873 5.167929 5.774953 8.115019 14.945375 36 H 6.245111 4.725578 4.194174 2.555689 9.744129 37 H 9.127663 8.787638 7.577462 3.348776 7.688377 38 H 11.053449 10.440489 9.317995 4.071782 5.635268 39 H 13.330812 12.512783 11.477741 5.822303 3.491334 40 H 12.634156 11.178793 10.529087 4.856656 3.495867 41 H 10.175253 8.771900 8.093810 2.468729 5.655923 42 H 4.224276 2.508486 2.055408 4.695907 11.870144 43 H 4.011340 3.253980 2.081216 4.502853 11.729361 11 12 13 14 15 11 C 0.000000 12 C 2.086761 0.000000 13 C 3.466181 2.524012 0.000000 14 C 4.262560 3.237352 1.550249 0.000000 15 C 3.965057 3.618448 2.530036 1.561705 0.000000 16 C 3.992542 3.689035 3.518483 2.559829 1.396085 17 C 4.334906 4.606369 4.641059 3.832642 2.401356 18 C 4.687834 5.369558 5.026196 4.366360 2.807339 19 C 4.622391 5.280279 4.363643 3.843133 2.408204 20 C 4.265362 4.485968 3.127970 2.578853 1.394509 21 C 5.615257 4.630272 2.493299 1.476387 2.479797 22 C 6.768777 5.491926 3.513116 2.568282 3.708111 23 C 8.749844 7.125593 5.525403 4.733704 5.963814 24 C 8.949035 7.562952 5.594578 4.792402 5.882868 25 C 10.303894 8.981979 6.910421 6.158042 7.163476 26 C 11.402485 9.935654 8.008892 7.287979 8.372299 27 C 12.667765 11.259545 9.248771 8.550113 9.576140 28 C 12.946372 11.718278 9.534422 8.844987 9.740168 29 C 11.995162 10.927411 8.636882 7.944601 8.727231 30 C 10.654786 9.560196 7.298121 6.571588 7.392207 31 C 14.314490 13.121243 10.903690 10.236007 11.093634 32 H 1.081294 3.130047 4.453074 5.210982 4.702754 33 H 3.147858 1.080256 2.851316 3.360740 4.044419 34 H 4.201622 3.469570 3.747216 2.775262 2.170704 35 H 5.404246 6.285570 6.088808 5.453280 3.893180 36 H 5.899782 5.255279 2.941517 2.194205 2.701566 37 H 9.575190 7.837809 6.426062 5.680955 6.930557 38 H 11.362980 9.752975 8.029791 7.323048 8.495651 39 H 13.528891 12.035175 10.117476 9.434616 10.506479 40 H 12.396258 11.481068 9.110116 8.445782 9.103256 41 H 9.961446 9.032766 6.688922 5.966079 6.654536 42 H 3.759083 3.344794 1.088492 2.182880 2.840696 43 H 4.132724 2.788026 1.093088 2.155790 3.467257 16 17 18 19 20 16 C 0.000000 17 C 1.388447 0.000000 18 C 2.434731 1.396891 0.000000 19 C 2.773068 2.374911 1.377181 0.000000 20 C 2.398237 2.738347 2.392053 1.367955 0.000000 21 C 3.617742 4.777939 5.096681 4.353722 3.049282 22 C 4.638909 5.857460 6.296857 5.639198 4.383195 23 C 6.644265 7.911462 8.529107 8.002986 6.782908 24 C 6.751827 7.921207 8.320346 7.631783 6.438030 25 C 8.072194 9.171282 9.461565 8.704302 7.565902 26 C 9.199859 10.341785 10.724678 10.027225 8.875452 27 C 10.438621 11.529920 11.829736 11.083242 9.973474 28 C 10.687621 11.683636 11.820921 10.984074 9.946037 29 C 9.738857 10.665984 10.691495 9.793789 8.800160 30 C 8.402333 9.374640 9.461664 8.588923 7.540922 31 C 12.051039 13.008037 13.089290 12.228369 11.232610 32 H 4.628168 4.669402 4.842062 4.872936 4.790771 33 H 4.056329 5.133052 6.053465 6.005959 5.110351 34 H 1.083187 2.135575 3.403348 3.854936 3.394664 35 H 3.404012 2.145757 1.088667 2.174766 3.394915 36 H 3.991208 4.935296 4.951554 3.985615 2.737133 37 H 7.514758 8.794326 9.489096 9.024940 7.814913 38 H 9.227072 10.431243 10.945690 10.335747 9.150913 39 H 11.321480 12.439930 12.799347 12.090298 10.967821 40 H 10.157311 10.990289 10.881806 9.924199 9.015427 41 H 7.726429 8.624641 8.600705 7.666392 6.661806 42 H 4.037630 4.979050 5.064718 4.152325 2.931334 43 H 4.372847 5.591406 6.075893 5.433955 4.162830 21 22 23 24 25 21 C 0.000000 22 C 1.381002 0.000000 23 C 3.798888 2.434643 0.000000 24 C 3.533161 2.227361 1.400845 0.000000 25 C 4.807975 3.603376 2.543064 1.465539 0.000000 26 C 6.024783 4.728410 3.003837 2.502821 1.402757 27 C 7.225216 5.986273 4.387798 3.771756 2.423173 28 C 7.427652 6.336767 5.208026 4.265036 2.799643 29 C 6.483690 5.552415 4.962182 3.755052 2.422984 30 C 5.117672 4.169296 3.791007 2.478524 1.403282 31 C 8.803920 7.746296 6.606957 5.689862 4.224480 32 H 6.529500 7.739113 9.784540 9.933907 11.267926 33 H 4.659506 5.272844 6.588250 7.203390 8.643374 34 H 3.915579 4.709864 6.423971 6.752513 8.133122 35 H 6.147200 7.324828 9.531759 9.294675 10.391129 36 H 1.084933 2.085197 4.465558 3.873446 4.929390 37 H 4.846115 3.498388 1.081557 2.234887 2.927573 38 H 6.199495 4.837181 2.690139 2.737107 2.165578 39 H 8.159281 6.874961 5.040934 4.648460 3.407336 40 H 6.969579 6.197236 5.910576 4.625165 3.407663 41 H 4.489840 3.781010 4.068846 2.669199 2.148486 42 H 2.686221 3.813867 5.962604 5.789519 6.977400 43 H 2.787539 3.419822 5.059633 5.276810 6.591295 26 27 28 29 30 26 C 0.000000 27 C 1.384585 0.000000 28 C 2.412078 1.403405 0.000000 29 C 2.790961 2.429694 1.403882 0.000000 30 C 2.417571 2.791238 2.412181 1.384008 0.000000 31 C 3.713875 2.449223 1.424838 2.451393 3.714966 32 H 12.400519 13.648356 13.875451 12.878118 11.552375 33 H 9.481904 10.834309 11.410293 10.730238 9.364060 34 H 9.147700 10.438799 10.825000 9.988233 8.633298 35 H 11.659066 12.729967 12.672231 11.519454 10.331389 36 H 6.257153 7.332013 7.328078 6.235064 4.934638 37 H 2.862418 4.193179 5.249155 5.291008 4.307918 38 H 1.085271 2.130924 3.389319 3.876160 3.407557 39 H 2.147758 1.084455 2.158263 3.411283 3.875671 40 H 3.875612 3.411128 2.158424 1.084675 2.147704 41 H 3.396161 3.875612 3.399455 2.146711 1.084464 42 H 8.158224 9.311475 9.449030 8.453996 7.169955 43 H 7.569557 8.827174 9.222106 8.442651 7.120393 31 32 33 34 35 31 C 0.000000 32 H 15.229100 0.000000 33 H 12.823902 4.163163 0.000000 34 H 12.213983 4.922189 3.585824 0.000000 35 H 13.906986 5.374401 6.997782 4.275578 0.000000 36 H 8.642531 6.713049 5.455662 4.528096 5.948217 37 H 6.574719 10.627684 7.192806 7.189075 10.483904 38 H 4.578107 12.393496 9.193833 9.049502 11.905159 39 H 2.670588 14.530019 11.543313 11.254585 13.705357 40 H 2.673274 13.226849 11.370894 10.505755 11.654833 41 H 4.595089 10.810821 8.948515 8.070514 9.449133 42 H 10.769089 4.602923 3.836584 4.496124 6.088923 43 H 10.594346 5.163190 2.770994 4.401590 7.146019 36 37 38 39 40 36 H 0.000000 37 H 5.544262 0.000000 38 H 6.605122 2.180245 0.000000 39 H 8.332646 4.633567 2.455608 0.000000 40 H 6.563226 6.318697 4.960779 4.305086 0.000000 41 H 4.126633 4.796748 4.300158 4.960062 2.481350 42 H 2.723094 6.923417 8.309150 10.231564 8.815674 43 H 3.397833 5.868226 7.499142 9.632146 9.001979 41 42 43 41 H 0.000000 42 H 6.460775 0.000000 43 H 6.643561 1.782342 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): 0.3452692 0.0570154 0.0542872 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 2809.5666839355 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= 0.000290 -0.000136 0.000049 Rot= 1.000000 0.000002 -0.000001 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2142 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3116 505. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234623 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000819 -0.000002564 -0.000001261 2 9 0.000001998 -0.000000843 0.000000350 3 9 0.000006147 0.000003897 0.000007111 4 8 -0.000006903 -0.000001470 0.000001365 5 1 0.000005491 -0.000001537 0.000001340 6 7 0.000005812 -0.000001634 0.000004314 7 7 0.000004668 -0.000001946 0.000002818 8 7 -0.000002347 0.000000878 0.000005838 9 7 -0.000001864 -0.000000540 0.000000633 10 7 -0.000002567 0.000003271 0.000000274 11 6 -0.000001458 -0.000003062 -0.000003093 12 6 -0.000000311 -0.000004247 -0.000004440 13 6 0.000009520 0.000000710 -0.000000159 14 6 0.000001144 -0.000001634 -0.000000726 15 6 0.000001349 -0.000001918 0.000000520 16 6 0.000000002 -0.000002928 -0.000001275 17 6 0.000001732 -0.000004089 -0.000002122 18 6 -0.000000261 0.000002265 -0.000002682 19 6 0.000004776 -0.000001322 0.000003837 20 6 -0.000007099 -0.000004133 -0.000012899 21 6 -0.000002780 0.000003089 0.000003545 22 6 0.000002714 0.000002882 -0.000001498 23 6 -0.000001057 -0.000000332 0.000004583 24 6 -0.000000051 0.000001271 -0.000004807 25 6 -0.000001421 -0.000001041 0.000001610 26 6 -0.000001800 -0.000000409 0.000000592 27 6 -0.000001845 -0.000001483 0.000000891 28 6 -0.000002363 0.000003663 0.000002271 29 6 -0.000001607 0.000003727 -0.000003221 30 6 -0.000002076 0.000005995 0.000000471 31 6 -0.000003169 0.000000718 -0.000004994 32 1 0.000001578 -0.000002443 0.000003108 33 1 0.000001049 0.000001758 0.000000155 34 1 0.000002288 0.000001018 0.000002258 35 1 0.000003027 -0.000003191 -0.000000483 36 1 -0.000000905 -0.000002197 -0.000001834 37 1 -0.000001000 0.000003030 -0.000000727 38 1 -0.000002188 0.000004007 0.000001062 39 1 -0.000002328 0.000003503 -0.000001775 40 1 -0.000001531 0.000000019 -0.000001754 41 1 -0.000001287 -0.000000572 0.000000547 42 1 -0.000000900 -0.000002071 -0.000000038 43 1 -0.000001357 0.000001904 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012899 RMS 0.000003057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010330 RMS 0.000001438 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -8.48D-09 DEPred=-7.05D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.10D-03 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00196 0.00567 0.00683 0.01006 0.01168 Eigenvalues --- 0.01256 0.01524 0.01579 0.01677 0.01788 Eigenvalues --- 0.01802 0.01827 0.02004 0.02041 0.02048 Eigenvalues --- 0.02080 0.02120 0.02127 0.02145 0.02170 Eigenvalues --- 0.02172 0.02189 0.02206 0.02210 0.02215 Eigenvalues --- 0.02248 0.02283 0.02303 0.02327 0.02445 Eigenvalues --- 0.02464 0.02477 0.02761 0.03494 0.05106 Eigenvalues --- 0.05325 0.05545 0.05970 0.07073 0.07447 Eigenvalues --- 0.08377 0.08436 0.09291 0.12697 0.14127 Eigenvalues --- 0.15659 0.15833 0.15980 0.16000 0.16003 Eigenvalues --- 0.16005 0.16006 0.16011 0.16087 0.16134 Eigenvalues --- 0.16496 0.17464 0.20536 0.22057 0.22800 Eigenvalues --- 0.22828 0.23009 0.23625 0.23640 0.23903 Eigenvalues --- 0.24029 0.24293 0.24679 0.24908 0.24952 Eigenvalues --- 0.25003 0.25100 0.25762 0.25940 0.26111 Eigenvalues --- 0.26314 0.28888 0.31708 0.33005 0.34104 Eigenvalues --- 0.34271 0.34585 0.34848 0.34998 0.35059 Eigenvalues --- 0.35140 0.35190 0.35295 0.35449 0.35608 Eigenvalues --- 0.35814 0.36163 0.36656 0.37993 0.39673 Eigenvalues --- 0.39960 0.40623 0.41453 0.41774 0.42291 Eigenvalues --- 0.43575 0.44409 0.44570 0.45138 0.45510 Eigenvalues --- 0.46191 0.46499 0.46663 0.46994 0.48928 Eigenvalues --- 0.49049 0.50610 0.51080 0.51231 0.51870 Eigenvalues --- 0.53155 0.53963 0.54865 0.54997 0.55993 Eigenvalues --- 0.58806 0.65231 1.22509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.51907263D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44897 -0.33852 -0.11046 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37883 0.00000 0.00001 0.00000 0.00001 3.37884 R2 3.19834 0.00000 0.00001 -0.00001 0.00001 3.19835 R3 2.54907 -0.00000 0.00000 -0.00000 -0.00000 2.54907 R4 2.58888 0.00001 -0.00000 0.00003 0.00002 2.58891 R5 1.82714 -0.00000 -0.00000 -0.00000 -0.00001 1.82713 R6 2.67861 0.00000 -0.00002 0.00001 -0.00001 2.67860 R7 2.57162 -0.00000 -0.00000 -0.00000 -0.00000 2.57161 R8 2.49761 -0.00000 -0.00001 -0.00000 -0.00001 2.49760 R9 2.57338 -0.00000 -0.00000 -0.00000 -0.00000 2.57337 R10 2.50362 0.00000 0.00000 0.00000 0.00000 2.50363 R11 2.55283 0.00000 0.00001 0.00000 0.00001 2.55284 R12 2.72593 -0.00000 -0.00001 -0.00000 -0.00001 2.72593 R13 2.53855 -0.00000 -0.00000 0.00000 -0.00000 2.53855 R14 2.54010 -0.00000 -0.00000 -0.00000 -0.00001 2.54009 R15 2.20858 0.00000 -0.00000 0.00000 0.00000 2.20858 R16 2.04335 -0.00000 -0.00000 -0.00000 -0.00001 2.04334 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00001 2.04138 R18 2.92955 0.00000 0.00001 0.00001 0.00002 2.92957 R19 2.05695 -0.00000 -0.00000 -0.00000 -0.00001 2.05695 R20 2.06564 -0.00000 -0.00000 -0.00000 -0.00001 2.06563 R21 2.95119 -0.00000 0.00003 -0.00002 0.00001 2.95121 R22 2.78997 0.00000 0.00000 0.00000 0.00000 2.78997 R23 2.63822 -0.00000 -0.00000 -0.00000 -0.00000 2.63821 R24 2.63524 0.00000 -0.00001 0.00000 -0.00000 2.63524 R25 2.62378 0.00000 -0.00000 0.00000 0.00000 2.62379 R26 2.04693 -0.00000 -0.00001 -0.00000 -0.00001 2.04692 R27 2.63974 0.00000 0.00000 0.00000 0.00001 2.63975 R28 2.60249 0.00000 -0.00001 0.00001 0.00000 2.60250 R29 2.05728 -0.00000 -0.00000 -0.00000 -0.00001 2.05728 R30 2.58506 -0.00000 -0.00000 -0.00001 -0.00001 2.58505 R31 2.60972 -0.00000 0.00000 -0.00001 -0.00000 2.60971 R32 2.05023 -0.00000 -0.00001 -0.00000 -0.00001 2.05022 R33 2.64721 -0.00000 -0.00001 0.00000 -0.00000 2.64721 R34 2.04385 -0.00000 -0.00000 -0.00000 -0.00001 2.04384 R35 2.76947 0.00000 0.00000 0.00000 0.00001 2.76947 R36 2.65083 0.00000 0.00000 -0.00000 0.00000 2.65083 R37 2.65182 0.00000 0.00000 0.00000 0.00001 2.65183 R38 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61648 R39 2.05086 -0.00000 -0.00000 -0.00000 -0.00001 2.05086 R40 2.65205 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.04932 -0.00000 -0.00000 -0.00000 -0.00001 2.04932 R42 2.65295 0.00000 0.00000 0.00000 0.00000 2.65296 R43 2.69255 -0.00000 -0.00000 -0.00000 -0.00001 2.69255 R44 2.61540 -0.00000 -0.00000 -0.00000 -0.00001 2.61539 R45 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R46 2.04934 -0.00000 -0.00000 -0.00000 -0.00001 2.04933 A1 1.54866 -0.00000 -0.00000 -0.00000 -0.00000 1.54865 A2 1.89277 0.00000 0.00001 0.00002 0.00002 1.89280 A3 1.78250 -0.00000 0.00001 -0.00001 -0.00000 1.78250 A4 1.77460 0.00000 -0.00000 0.00000 0.00000 1.77460 A5 1.91559 -0.00000 0.00000 -0.00001 -0.00000 1.91558 A6 2.10391 -0.00000 -0.00000 -0.00000 -0.00001 2.10391 A7 2.25551 0.00000 0.00000 0.00001 0.00002 2.25553 A8 1.95386 -0.00000 -0.00000 -0.00000 -0.00000 1.95386 A9 2.02221 0.00000 -0.00000 0.00000 0.00000 2.02221 A10 2.14670 0.00000 0.00001 0.00000 0.00001 2.14671 A11 2.11423 -0.00000 -0.00000 -0.00000 -0.00001 2.11422 A12 1.92974 0.00000 -0.00001 0.00001 0.00000 1.92974 A13 2.21814 -0.00000 -0.00000 0.00000 -0.00000 2.21814 A14 2.13530 -0.00000 0.00001 -0.00001 0.00000 2.13530 A15 1.94556 0.00000 -0.00001 0.00001 -0.00000 1.94555 A16 1.88116 -0.00000 0.00001 -0.00000 0.00000 1.88117 A17 1.91219 0.00000 0.00001 0.00000 0.00001 1.91220 A18 1.92700 -0.00000 -0.00001 -0.00000 -0.00001 1.92699 A19 1.88558 -0.00000 -0.00000 -0.00001 -0.00001 1.88558 A20 1.91236 0.00000 0.00001 -0.00000 0.00001 1.91237 A21 1.81950 0.00000 -0.00001 0.00001 0.00000 1.81951 A22 1.94096 0.00000 0.00000 0.00001 0.00001 1.94098 A23 1.95789 -0.00000 0.00001 -0.00002 -0.00000 1.95789 A24 1.89858 -0.00000 -0.00003 0.00001 -0.00001 1.89857 A25 1.93570 0.00000 -0.00000 0.00000 0.00000 1.93570 A26 1.90917 -0.00000 0.00001 -0.00001 -0.00000 1.90917 A27 2.09029 0.00000 -0.00002 0.00001 -0.00000 2.09029 A28 2.11818 -0.00000 -0.00000 -0.00000 -0.00000 2.11818 A29 2.06819 0.00000 0.00002 -0.00001 0.00001 2.06820 A30 2.07994 -0.00000 -0.00001 -0.00000 -0.00001 2.07994 A31 2.12420 -0.00000 -0.00001 -0.00001 -0.00002 2.12418 A32 2.07745 0.00000 0.00002 0.00001 0.00003 2.07748 A33 2.06797 0.00000 0.00000 -0.00000 0.00000 2.06797 A34 2.08719 -0.00000 -0.00001 -0.00000 -0.00001 2.08718 A35 2.12725 -0.00000 0.00000 0.00000 0.00000 2.12726 A36 2.05536 -0.00000 -0.00001 0.00001 -0.00000 2.05536 A37 2.07440 -0.00000 0.00001 -0.00001 -0.00000 2.07440 A38 2.15259 0.00000 0.00000 0.00000 0.00000 2.15259 A39 2.11601 -0.00000 0.00002 -0.00002 -0.00000 2.11600 A40 2.06015 -0.00000 0.00002 -0.00002 -0.00000 2.06014 A41 2.10376 0.00000 0.00000 -0.00000 -0.00000 2.10376 A42 2.11751 0.00000 -0.00002 0.00002 0.00000 2.11751 A43 2.23360 -0.00000 -0.00001 -0.00001 -0.00002 2.23358 A44 2.04321 0.00000 0.00000 0.00000 0.00001 2.04321 A45 2.00617 0.00000 0.00001 0.00001 0.00002 2.00619 A46 1.96646 0.00000 0.00000 0.00000 0.00000 1.96646 A47 2.18553 -0.00000 -0.00000 -0.00000 -0.00001 2.18552 A48 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A49 1.95152 0.00000 -0.00000 0.00000 -0.00000 1.95152 A50 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A51 2.23277 -0.00000 0.00000 -0.00000 0.00000 2.23278 A52 2.00410 0.00000 0.00001 -0.00000 0.00001 2.00410 A53 2.09684 0.00000 -0.00000 0.00000 -0.00000 2.09684 A54 2.18223 -0.00000 -0.00000 -0.00000 -0.00001 2.18222 A55 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A56 2.08586 -0.00000 -0.00000 -0.00000 -0.00000 2.08586 A57 2.07667 0.00000 -0.00000 0.00000 -0.00000 2.07667 A58 2.10774 0.00000 0.00000 -0.00000 0.00000 2.10774 A59 2.10269 0.00000 -0.00000 0.00000 0.00000 2.10269 A60 2.07274 -0.00000 -0.00000 -0.00000 -0.00000 2.07274 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A63 2.09083 0.00000 -0.00000 0.00000 0.00000 2.09083 A64 2.09228 0.00000 -0.00000 0.00000 -0.00000 2.09228 A65 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A66 2.09670 0.00000 0.00000 -0.00000 0.00000 2.09670 A67 2.09121 -0.00000 0.00000 -0.00000 0.00000 2.09121 A68 2.09009 0.00000 -0.00000 0.00000 0.00000 2.09009 A69 2.10189 -0.00000 -0.00000 0.00000 -0.00000 2.10188 A70 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A71 2.07512 -0.00000 -0.00000 -0.00000 -0.00000 2.07512 A72 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A73 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14098 A74 3.14169 0.00000 0.00002 0.00001 0.00003 3.14172 D1 -0.01427 -0.00000 0.00002 -0.00006 -0.00005 -0.01431 D2 3.07081 -0.00000 -0.00001 -0.00003 -0.00003 3.07078 D3 0.00508 0.00000 -0.00001 0.00005 0.00004 0.00511 D4 3.13700 0.00000 0.00002 0.00002 0.00004 3.13703 D5 -2.98051 -0.00000 -0.00016 0.00002 -0.00014 -2.98065 D6 -0.93750 -0.00000 -0.00019 0.00004 -0.00015 -0.93765 D7 1.20696 -0.00000 -0.00016 0.00002 -0.00014 1.20682 D8 0.00359 0.00000 -0.00002 0.00010 0.00008 0.00367 D9 3.13511 0.00000 -0.00000 0.00002 0.00001 3.13512 D10 -0.01235 -0.00000 0.00002 -0.00008 -0.00006 -0.01241 D11 3.13309 -0.00000 0.00001 -0.00002 -0.00002 3.13307 D12 -0.01369 0.00000 0.00000 0.00002 0.00002 -0.01367 D13 -3.03044 -0.00000 -0.00001 -0.00001 -0.00002 -3.03046 D14 0.00626 -0.00000 0.00001 -0.00007 -0.00006 0.00620 D15 -3.12545 0.00000 -0.00000 0.00001 0.00000 -3.12545 D16 0.01733 0.00000 -0.00002 0.00004 0.00003 0.01736 D17 -3.12789 -0.00000 -0.00000 -0.00001 -0.00001 -3.12790 D18 3.02004 0.00000 -0.00001 0.00008 0.00007 3.02011 D19 -0.12518 0.00000 0.00001 0.00002 0.00003 -0.12515 D20 1.72171 0.00000 0.00004 0.00006 0.00009 1.72180 D21 -0.39557 0.00000 0.00005 0.00005 0.00011 -0.39546 D22 -2.47533 0.00000 0.00004 0.00006 0.00009 -2.47524 D23 -1.26801 0.00000 0.00003 0.00002 0.00005 -1.26796 D24 2.89789 0.00000 0.00004 0.00002 0.00006 2.89795 D25 0.81813 -0.00000 0.00003 0.00002 0.00005 0.81818 D26 0.01970 0.00000 -0.00001 0.00005 0.00004 0.01974 D27 -3.06744 0.00000 0.00001 0.00002 0.00003 -3.06741 D28 -0.01614 -0.00000 -0.00000 -0.00001 -0.00001 -0.01615 D29 3.13184 -0.00000 -0.00000 -0.00003 -0.00003 3.13181 D30 1.18823 0.00000 -0.00003 0.00003 -0.00001 1.18822 D31 -0.88391 -0.00000 -0.00002 0.00000 -0.00002 -0.88393 D32 -2.98437 0.00000 -0.00002 0.00001 -0.00001 -2.98438 D33 -3.00457 0.00000 -0.00004 0.00003 -0.00001 -3.00458 D34 1.20647 -0.00000 -0.00003 0.00000 -0.00002 1.20645 D35 -0.89398 0.00000 -0.00003 0.00001 -0.00001 -0.89400 D36 -0.91361 0.00000 -0.00004 0.00002 -0.00001 -0.91363 D37 -2.98576 -0.00000 -0.00002 -0.00000 -0.00003 -2.98578 D38 1.19697 -0.00000 -0.00002 0.00001 -0.00002 1.19696 D39 -0.08735 -0.00000 0.00001 0.00001 0.00002 -0.08733 D40 -3.10460 -0.00000 0.00003 -0.00000 0.00003 -3.10457 D41 1.90682 0.00000 -0.00001 0.00004 0.00003 1.90685 D42 -1.11043 0.00000 0.00001 0.00002 0.00003 -1.11039 D43 -2.25959 0.00000 -0.00002 0.00004 0.00002 -2.25957 D44 1.00635 0.00000 0.00000 0.00002 0.00002 1.00638 D45 0.20959 0.00000 0.00006 0.00003 0.00009 0.20968 D46 -2.95519 0.00000 0.00006 0.00003 0.00008 -2.95511 D47 -1.81713 0.00000 0.00006 0.00003 0.00009 -1.81704 D48 1.30127 0.00000 0.00006 0.00002 0.00008 1.30136 D49 2.37190 0.00000 0.00009 0.00002 0.00011 2.37201 D50 -0.79288 0.00000 0.00008 0.00002 0.00010 -0.79278 D51 -3.03837 0.00000 0.00002 -0.00000 0.00002 -3.03835 D52 0.04210 0.00000 0.00001 0.00000 0.00002 0.04212 D53 -0.01758 0.00000 0.00000 0.00001 0.00002 -0.01756 D54 3.06289 0.00000 -0.00001 0.00002 0.00001 3.06290 D55 -0.00938 -0.00000 -0.00003 -0.00003 -0.00005 -0.00943 D56 3.06866 0.00000 -0.00006 0.00002 -0.00004 3.06862 D57 -3.02816 -0.00000 -0.00001 -0.00004 -0.00005 -3.02820 D58 0.04988 -0.00000 -0.00004 0.00000 -0.00003 0.04985 D59 -3.13811 0.00000 0.00001 0.00000 0.00001 -3.13810 D60 -0.03891 -0.00000 0.00003 -0.00002 0.00001 -0.03891 D61 0.06295 0.00000 0.00002 -0.00000 0.00002 0.06297 D62 -3.12104 -0.00000 0.00004 -0.00003 0.00001 -3.12102 D63 -3.12167 -0.00000 -0.00001 -0.00001 -0.00002 -3.12169 D64 0.06255 -0.00000 -0.00003 -0.00000 -0.00004 0.06251 D65 0.06277 -0.00000 -0.00003 0.00001 -0.00002 0.06275 D66 -3.03619 -0.00000 -0.00006 0.00002 -0.00004 -3.03623 D67 -0.03015 0.00000 0.00000 0.00001 0.00001 -0.03015 D68 3.06675 0.00000 0.00003 -0.00000 0.00002 3.06677 D69 3.05071 0.00000 0.00000 0.00003 0.00004 3.05075 D70 -0.02575 0.00000 0.00003 -0.00001 0.00002 -0.02573 D71 0.03583 -0.00000 0.00001 -0.00004 -0.00004 0.03579 D72 3.11591 -0.00000 -0.00002 -0.00001 -0.00002 3.11589 D73 -3.08299 -0.00000 0.00001 -0.00004 -0.00003 -3.08302 D74 -0.00291 -0.00000 -0.00001 -0.00000 -0.00001 -0.00293 D75 0.00502 -0.00000 0.00001 -0.00004 -0.00002 0.00500 D76 3.13986 0.00000 0.00001 -0.00002 -0.00000 3.13986 D77 -3.12598 0.00000 -0.00003 0.00000 -0.00002 -3.12600 D78 0.00887 0.00000 -0.00002 0.00002 -0.00000 0.00887 D79 -3.09244 -0.00000 -0.00016 -0.00001 -0.00016 -3.09261 D80 0.04661 -0.00000 -0.00016 -0.00001 -0.00017 0.04645 D81 0.05623 -0.00000 -0.00016 -0.00003 -0.00019 0.05605 D82 -3.08790 -0.00000 -0.00016 -0.00003 -0.00019 -3.08809 D83 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D84 0.00430 -0.00000 -0.00002 -0.00000 -0.00002 0.00428 D85 0.00166 0.00000 -0.00000 0.00000 -0.00000 0.00165 D86 -3.13477 0.00000 -0.00002 0.00000 -0.00001 -3.13478 D87 -3.14077 0.00000 0.00000 0.00000 0.00001 -3.14076 D88 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D89 -0.00165 -0.00000 0.00000 -0.00000 0.00000 -0.00165 D90 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D91 -0.00068 0.00000 0.00000 -0.00000 0.00000 -0.00068 D92 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.13583 -0.00000 0.00001 -0.00000 0.00001 3.13585 D94 -0.00383 -0.00000 0.00001 -0.00000 0.00001 -0.00382 D95 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D97 3.13935 -0.00000 0.00001 0.00000 0.00001 3.13935 D98 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00033 0.00000 -0.00000 0.00000 -0.00000 0.00033 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D102 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D103 0.00067 -0.00000 -0.00000 -0.00000 -0.00000 0.00067 D104 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D105 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D106 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000508 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-1.715705D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184952 5.354842 7.777414 2 9 0 0.038721 7.364571 1.077305 3 9 0 2.835356 10.169042 4.824929 4 8 0 2.573745 5.935296 5.054375 5 1 0 1.623416 5.757191 5.053389 6 7 0 4.937361 6.173850 1.641419 7 7 0 4.792196 8.217992 2.631654 8 7 0 4.642589 7.222784 3.549040 9 7 0 1.778302 7.734848 8.788967 10 7 0 0.069325 9.103478 16.076007 11 6 0 4.969141 7.528371 1.514348 12 6 0 4.719774 6.021405 2.936116 13 6 0 4.285658 7.530134 4.912468 14 6 0 2.767602 7.335506 5.159308 15 6 0 1.975976 8.100099 4.051307 16 6 0 1.293637 7.382799 3.066959 17 6 0 0.697921 8.071051 2.018524 18 6 0 0.721954 9.465713 1.943309 19 6 0 1.426001 10.148277 2.910290 20 6 0 2.051571 9.487406 3.931662 21 6 0 2.378752 7.854133 6.485788 22 6 0 2.094179 7.134408 7.629542 23 6 0 1.811297 5.509994 9.420842 24 6 0 1.630215 6.849324 9.789306 25 6 0 1.296167 7.312780 11.138912 26 6 0 1.192014 6.419883 12.215766 27 6 0 0.876518 6.874647 13.484908 28 6 0 0.658428 8.244070 13.700940 29 6 0 0.761433 9.146117 12.630151 30 6 0 1.077367 8.680208 11.365799 31 6 0 0.334708 8.716564 15.005589 32 1 0 5.136837 8.027451 0.569897 33 1 0 4.615187 5.090421 3.473957 34 1 0 1.263957 6.300024 3.069146 35 1 0 0.155845 9.959172 1.155141 36 1 0 2.324222 8.931874 6.597908 37 1 0 1.729712 4.631512 10.046439 38 1 0 1.362525 5.358200 12.068930 39 1 0 0.798651 6.179298 14.313438 40 1 0 0.592823 10.204139 12.799486 41 1 0 1.159606 9.369391 10.532542 42 1 0 4.572557 8.562015 5.106680 43 1 0 4.826798 6.865715 5.591105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316883 0.000000 3 F 5.684779 5.452606 0.000000 4 O 2.811233 4.928109 4.248022 0.000000 5 H 2.810253 4.572108 4.580985 0.966875 0.000000 6 N 6.774730 5.072743 5.524014 4.158348 4.774660 7 N 6.440047 5.073446 3.527929 4.000225 4.686311 8 N 5.235297 5.227349 3.684349 2.864223 3.677829 9 N 2.617829 7.914100 4.770353 4.221172 4.229617 10 N 9.348518 15.099198 11.634995 11.738222 11.623723 11 C 7.190406 4.952462 4.741955 4.561535 5.182255 12 C 5.505252 5.212632 4.931688 3.016600 3.760331 13 C 4.165666 5.724715 3.012454 2.343990 3.201673 14 C 3.334215 4.910233 2.854002 1.417455 1.952295 15 C 4.632923 3.624727 2.370137 2.459643 2.572486 16 C 5.205327 2.352418 3.637376 2.771960 2.587906 17 C 6.538644 1.348908 4.104401 4.158913 3.926945 18 C 7.285355 2.373092 3.642097 5.056847 4.923247 19 C 6.873276 3.610180 2.377510 4.864527 4.890141 20 C 5.646741 4.087217 1.369990 3.761733 3.918685 21 C 2.819984 5.913299 2.885437 2.401853 2.649427 22 C 1.788004 6.870931 4.198119 2.880857 2.958869 23 C 1.692496 8.729037 6.624035 4.452891 4.378476 24 C 2.566889 8.871149 6.092449 4.913783 4.860217 25 C 3.990379 10.140009 7.098853 6.367987 6.289717 26 C 4.671103 11.237785 8.448742 7.309550 7.205894 27 C 6.049569 12.445502 9.470233 8.650829 8.537978 28 C 6.765063 12.669401 9.339599 9.152156 9.049636 29 C 6.320539 11.711723 8.140578 8.425332 8.344768 30 C 5.016105 10.424145 6.934705 7.043278 6.977730 31 C 8.183586 13.996878 10.583420 10.572388 10.462550 32 H 8.234365 5.166010 5.290419 5.572890 6.131876 33 H 4.949313 5.644443 5.548452 2.716435 3.448170 34 H 4.889723 2.569415 4.530052 2.406181 2.088324 35 H 8.316948 2.598409 4.548755 6.102610 5.916650 36 H 3.769057 6.177136 2.221553 3.379975 3.599344 37 H 2.424649 9.527561 7.690959 5.228092 5.119473 38 H 4.369612 11.251391 8.819807 7.141714 7.031719 39 H 6.732099 13.310807 10.492760 9.430840 9.306284 40 H 7.160430 12.073926 8.283945 9.062771 8.991078 41 H 4.975808 9.730220 6.002035 6.618391 6.579075 42 H 4.808268 6.182670 2.383231 3.301157 4.070296 43 H 3.747270 6.599162 3.932536 2.495998 3.432145 6 7 8 9 10 6 N 0.000000 7 N 2.275995 0.000000 8 N 2.196855 1.361771 0.000000 9 N 7.968928 6.872372 5.993595 0.000000 10 N 15.512506 14.277263 13.467615 7.608857 0.000000 11 C 1.360839 1.324862 2.083265 7.946331 15.444452 12 C 1.321675 2.218769 1.350905 6.770821 14.275244 13 C 3.600554 2.435538 1.442498 4.621253 12.036506 14 C 4.293349 3.356606 2.474115 3.783201 11.383353 15 C 4.276424 3.156012 2.851803 4.755828 12.216198 16 C 4.095174 3.623114 3.387253 5.753278 13.179340 17 C 4.659875 4.142537 4.315373 6.864340 14.109354 18 C 5.356973 4.312482 4.793796 7.139664 14.152395 19 C 5.453050 3.890361 4.394650 6.364558 13.276607 20 C 4.955063 3.288231 3.462410 5.171030 12.311045 21 C 5.730423 4.561958 3.761389 2.383150 9.943169 22 C 6.698058 5.782071 4.811726 1.343344 8.906180 23 C 8.410256 7.893800 6.740023 2.313078 7.761367 24 C 8.819385 7.943763 6.939365 1.344158 6.858586 25 C 10.235128 9.242028 8.295348 2.435742 5.393204 26 C 11.220738 10.394696 9.362865 3.716963 4.833588 27 C 12.539928 11.615947 10.631367 4.858500 3.511843 28 C 12.962528 11.815999 10.953431 5.063685 2.593563 29 C 12.125386 10.820278 10.061270 4.216681 3.514934 30 C 10.758483 9.502573 8.714162 2.832857 4.835428 31 C 14.361437 13.161765 12.330521 6.457098 1.168728 32 H 2.150299 2.099030 3.125230 8.883608 16.348608 33 H 2.153094 3.243842 2.133860 6.579532 13.985033 34 H 3.943123 4.039613 3.535100 5.919428 13.359077 35 H 6.117845 5.167935 5.774898 8.115127 14.945633 36 H 6.245156 4.725642 4.194211 2.555708 9.744146 37 H 9.127551 8.787530 7.577317 3.348774 7.688372 38 H 11.053404 10.440462 9.317941 4.071791 5.635259 39 H 13.330754 12.512744 11.477673 5.822304 3.491331 40 H 12.634109 11.178745 10.529000 4.856648 3.495868 41 H 10.175214 8.771856 8.093725 2.468718 5.655920 42 H 4.224269 2.508455 2.055405 4.695882 11.870064 43 H 4.011350 3.253952 2.081217 4.502781 11.729207 11 12 13 14 15 11 C 0.000000 12 C 2.086757 0.000000 13 C 3.466176 2.524022 0.000000 14 C 4.262594 3.237348 1.550259 0.000000 15 C 3.965107 3.618432 2.530037 1.561711 0.000000 16 C 3.992634 3.689028 3.518494 2.559830 1.396083 17 C 4.334976 4.606336 4.641052 3.832640 2.401349 18 C 4.687846 5.369496 5.026167 4.366361 2.807335 19 C 4.622381 5.280216 4.363603 3.843131 2.408199 20 C 4.265377 4.485931 3.127945 2.578854 1.394507 21 C 5.615288 4.630275 2.493311 1.476390 2.479803 22 C 6.768768 5.491883 3.513071 2.568267 3.708139 23 C 8.749770 7.125479 5.525292 4.733675 5.963863 24 C 8.948993 7.562873 5.594500 4.792380 5.882909 25 C 10.303857 8.981904 6.910347 6.158027 7.163529 26 C 11.402446 9.935581 8.008835 7.287965 8.372341 27 C 12.667724 11.259469 9.248709 8.550099 9.576187 28 C 12.946332 11.718200 9.534345 8.844975 9.740230 29 C 11.995123 10.927333 8.636792 7.944590 8.727303 30 C 10.654751 9.560121 7.298032 6.571579 7.392281 31 C 14.314446 13.121161 10.903610 10.235992 11.093695 32 H 1.081291 3.130040 4.453062 5.211023 4.702823 33 H 3.147849 1.080252 2.851334 3.360712 4.044370 34 H 4.201740 3.469581 3.747223 2.775239 2.170688 35 H 5.404225 6.285485 6.088767 5.453279 3.893174 36 H 5.899831 5.255304 2.941566 2.194207 2.701536 37 H 9.575086 7.837664 6.425926 5.680919 6.930609 38 H 11.362945 9.752910 8.029754 7.323036 8.495682 39 H 13.528847 12.035098 10.117421 9.434600 10.506517 40 H 12.396219 11.480987 9.110016 8.445770 9.103336 41 H 9.961412 9.032690 6.688818 5.966069 6.654619 42 H 3.759062 3.344805 1.088489 2.182879 2.840671 43 H 4.132714 2.788061 1.093084 2.155793 3.467257 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434737 1.396895 0.000000 19 C 2.773073 2.374913 1.377181 0.000000 20 C 2.398238 2.738344 2.392049 1.367951 0.000000 21 C 3.617737 4.777939 5.096693 4.353736 3.049293 22 C 4.638936 5.857505 6.296922 5.639256 4.383233 23 C 6.644335 7.911569 8.529236 8.003087 6.782966 24 C 6.751876 7.921291 8.320463 7.631884 6.438091 25 C 8.072257 9.171388 9.461710 8.704431 7.565983 26 C 9.199902 10.341868 10.724803 10.027340 8.875523 27 C 10.438671 11.530015 11.829878 11.083372 9.973553 28 C 10.687695 11.683764 11.821097 10.984230 9.946132 29 C 9.738951 10.666135 10.691692 9.793961 8.800264 30 C 8.402427 9.374786 9.461853 8.589087 7.541024 31 C 12.051114 13.008170 13.089475 12.228532 11.232706 32 H 4.628292 4.669518 4.842112 4.872951 4.790804 33 H 4.056271 5.132973 6.053373 6.005875 5.110293 34 H 1.083184 2.135590 3.403360 3.854938 3.394654 35 H 3.404015 2.145758 1.088665 2.174765 3.394909 36 H 3.991157 4.935244 4.951518 3.985594 2.737119 37 H 7.514843 8.794455 9.489246 9.025052 7.814973 38 H 9.227092 10.431296 10.945784 10.335839 9.150971 39 H 11.321515 12.440008 12.799472 12.090415 10.967892 40 H 10.157420 10.990462 10.882028 9.924390 9.015540 41 H 7.726541 8.624810 8.600915 7.666574 6.661917 42 H 4.037614 4.979012 5.064655 4.152249 2.931277 43 H 4.372861 5.591404 6.075866 5.433912 4.162800 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798886 2.434645 0.000000 24 C 3.533155 2.227356 1.400843 0.000000 25 C 4.807974 3.603376 2.543062 1.465543 0.000000 26 C 6.024787 4.728413 3.003833 2.502827 1.402757 27 C 7.225218 5.986274 4.387793 3.771760 2.423172 28 C 7.427650 6.336766 5.208025 4.265040 2.799643 29 C 6.483682 5.552411 4.962184 3.755055 2.422985 30 C 5.117667 4.169295 3.791012 2.478529 1.403285 31 C 8.803915 7.746291 6.606952 5.689862 4.224477 32 H 6.529536 7.739114 9.784479 9.933876 11.267901 33 H 4.659492 5.272784 6.588116 7.203293 8.643281 34 H 3.915542 4.709849 6.423999 6.752513 8.133133 35 H 6.147219 7.324909 9.531921 9.294823 10.391314 36 H 1.084929 2.085204 4.465570 3.873459 4.929410 37 H 4.846109 3.498387 1.081554 2.234884 2.927569 38 H 6.199506 4.837189 2.690132 2.737114 2.165576 39 H 8.159282 6.874961 5.040924 4.648462 3.407333 40 H 6.969567 6.197228 5.910577 4.625165 3.407662 41 H 4.489826 3.781003 4.068848 2.669197 2.148484 42 H 2.686227 3.813825 5.962498 5.789445 6.977331 43 H 2.787536 3.419741 5.059457 5.276675 6.591159 26 27 28 29 30 26 C 0.000000 27 C 1.384583 0.000000 28 C 2.412077 1.403407 0.000000 29 C 2.790962 2.429697 1.403884 0.000000 30 C 2.417572 2.791238 2.412180 1.384005 0.000000 31 C 3.713870 2.449222 1.424835 2.451391 3.714961 32 H 12.400491 13.648325 13.875424 12.878094 11.552355 33 H 9.481814 10.834216 11.410198 10.730143 9.363969 34 H 9.147688 10.438793 10.825019 9.988273 8.633339 35 H 11.659229 12.730153 12.672460 11.519707 10.331626 36 H 6.257182 7.332039 7.328098 6.235075 4.934650 37 H 2.862406 4.193169 5.249153 5.291010 4.307923 38 H 1.085268 2.130917 3.389315 3.876157 3.407557 39 H 2.147753 1.084452 2.158263 3.411283 3.875668 40 H 3.875611 3.411129 2.158424 1.084673 2.147698 41 H 3.396159 3.875610 3.399453 2.146708 1.084461 42 H 8.158180 9.311424 9.448958 8.453902 7.169860 43 H 7.569448 8.827055 9.221963 8.442487 7.120232 31 32 33 34 35 31 C 0.000000 32 H 15.229069 0.000000 33 H 12.823804 4.163152 0.000000 34 H 12.214002 4.922342 3.585770 0.000000 35 H 13.907228 5.374416 6.997669 4.275593 0.000000 36 H 8.642548 6.713099 5.455671 4.528019 5.948185 37 H 6.574713 10.627594 7.192640 7.189122 10.484092 38 H 4.578098 12.393470 9.193752 9.049468 11.905285 39 H 2.670587 14.529984 11.543220 11.254563 13.705525 40 H 2.673274 13.226825 11.370797 10.505811 11.655116 41 H 4.595084 10.810803 8.948421 8.070575 9.449393 42 H 10.769014 4.602888 3.836609 4.496108 6.088847 43 H 10.594197 5.163167 2.771059 4.401605 7.145982 36 37 38 39 40 36 H 0.000000 37 H 5.544270 0.000000 38 H 6.605157 2.180223 0.000000 39 H 8.332673 4.633551 2.455600 0.000000 40 H 6.563229 6.318699 4.960775 4.305086 0.000000 41 H 4.126632 4.796751 4.300154 4.960056 2.481347 42 H 2.723154 6.923283 8.309131 10.231525 8.815562 43 H 3.397874 5.868015 7.499067 9.632041 9.001798 41 42 43 41 H 0.000000 42 H 6.460655 0.000000 43 H 6.643379 1.782341 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): 0.3452704 0.0570151 0.0542870 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 2809.5650894922 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= 0.000058 -0.000025 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2835 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1998 730. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001479 -0.000000454 0.000003617 2 9 0.000002453 -0.000001337 0.000000016 3 9 0.000002986 0.000000581 0.000002094 4 8 -0.000001168 -0.000002640 -0.000000875 5 1 0.000001808 0.000000020 -0.000000303 6 7 -0.000004586 -0.000001316 0.000000349 7 7 -0.000001118 -0.000002423 -0.000000439 8 7 -0.000001314 -0.000001586 0.000002580 9 7 0.000000608 -0.000000287 -0.000000878 10 7 -0.000003417 0.000002966 -0.000000591 11 6 0.000008214 -0.000000038 0.000000225 12 6 0.000005905 -0.000001646 0.000001648 13 6 0.000001310 -0.000002123 0.000001152 14 6 0.000001004 0.000004356 -0.000000835 15 6 0.000003394 -0.000004962 0.000003342 16 6 0.000001694 0.000000651 -0.000001118 17 6 0.000000506 -0.000002261 -0.000002629 18 6 0.000001441 -0.000001860 -0.000001320 19 6 0.000003446 0.000000050 0.000001400 20 6 -0.000003121 -0.000001541 -0.000005557 21 6 -0.000001516 -0.000000136 -0.000000465 22 6 -0.000000850 0.000001728 -0.000000561 23 6 -0.000002335 0.000000374 -0.000000707 24 6 -0.000000507 0.000001279 0.000001634 25 6 -0.000001421 0.000001219 0.000000340 26 6 -0.000001344 0.000000877 -0.000001271 27 6 -0.000002487 0.000002335 0.000001285 28 6 -0.000002489 0.000001593 -0.000000451 29 6 -0.000002020 0.000002648 -0.000001043 30 6 -0.000001354 0.000000894 -0.000001146 31 6 -0.000001936 0.000001996 -0.000001625 32 1 0.000001957 -0.000001943 0.000000759 33 1 0.000000895 -0.000000466 0.000002071 34 1 0.000001023 -0.000001121 0.000000871 35 1 0.000001541 -0.000002333 -0.000001344 36 1 -0.000000211 -0.000000196 -0.000000587 37 1 -0.000001585 0.000001028 0.000000491 38 1 -0.000001836 0.000001999 0.000000697 39 1 -0.000002517 0.000002452 -0.000000285 40 1 -0.000001877 0.000001368 -0.000001303 41 1 -0.000001176 0.000001017 -0.000000822 42 1 0.000000263 -0.000001083 -0.000000233 43 1 0.000000256 0.000000324 0.000001818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008214 RMS 0.000002000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003663 RMS 0.000000837 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= -1.21D-09 DEPred=-1.72D-09 R= 7.08D-01 Trust test= 7.08D-01 RLast= 5.87D-04 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00189 0.00442 0.00617 0.01006 0.01153 Eigenvalues --- 0.01288 0.01520 0.01589 0.01649 0.01796 Eigenvalues --- 0.01806 0.01829 0.02009 0.02041 0.02048 Eigenvalues --- 0.02072 0.02120 0.02127 0.02169 0.02172 Eigenvalues --- 0.02185 0.02199 0.02206 0.02212 0.02232 Eigenvalues --- 0.02247 0.02282 0.02295 0.02338 0.02451 Eigenvalues --- 0.02465 0.02478 0.03380 0.03962 0.05113 Eigenvalues --- 0.05508 0.05723 0.06101 0.07140 0.07439 Eigenvalues --- 0.08353 0.08437 0.09242 0.12715 0.14117 Eigenvalues --- 0.15463 0.15834 0.15960 0.15987 0.16000 Eigenvalues --- 0.16004 0.16007 0.16016 0.16037 0.16168 Eigenvalues --- 0.16610 0.17345 0.20469 0.22061 0.22764 Eigenvalues --- 0.22954 0.23241 0.23556 0.23647 0.23819 Eigenvalues --- 0.24016 0.24297 0.24360 0.24925 0.24953 Eigenvalues --- 0.24999 0.25032 0.25743 0.25975 0.26092 Eigenvalues --- 0.26476 0.29055 0.32074 0.33019 0.34119 Eigenvalues --- 0.34313 0.34759 0.34853 0.35008 0.35058 Eigenvalues --- 0.35142 0.35187 0.35285 0.35448 0.35610 Eigenvalues --- 0.35774 0.36197 0.37211 0.37705 0.39751 Eigenvalues --- 0.40073 0.40873 0.41460 0.41754 0.42288 Eigenvalues --- 0.43516 0.43835 0.44460 0.45011 0.45248 Eigenvalues --- 0.46105 0.46317 0.46656 0.46778 0.48949 Eigenvalues --- 0.49202 0.50923 0.51199 0.51449 0.51964 Eigenvalues --- 0.53156 0.54303 0.54605 0.54966 0.56100 Eigenvalues --- 0.58881 0.65589 1.22465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.49831147D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89077380D-03 Quartic linear search produced a step of -0.21944. Iteration 1 RMS(Cart)= 0.00007689 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 3.37884 0.00000 -0.00000 0.00001 0.00001 3.37885 R2 3.19835 -0.00000 -0.00000 0.00000 0.00000 3.19836 R3 2.54907 -0.00000 0.00000 -0.00000 -0.00000 2.54906 R4 2.58891 0.00000 -0.00001 0.00002 0.00002 2.58892 R5 1.82713 -0.00000 0.00000 -0.00001 -0.00000 1.82713 R6 2.67860 0.00000 0.00000 -0.00000 -0.00000 2.67860 R7 2.57161 0.00000 0.00000 -0.00000 -0.00000 2.57161 R8 2.49760 0.00000 0.00000 -0.00000 -0.00000 2.49760 R9 2.57337 0.00000 0.00000 -0.00000 -0.00000 2.57337 R10 2.50363 -0.00000 -0.00000 0.00000 0.00000 2.50363 R11 2.55284 -0.00000 -0.00000 0.00001 0.00000 2.55284 R12 2.72593 0.00000 0.00000 -0.00000 -0.00000 2.72592 R13 2.53855 0.00000 0.00000 0.00000 0.00000 2.53855 R14 2.54009 0.00000 0.00000 -0.00000 -0.00000 2.54009 R15 2.20858 0.00000 -0.00000 0.00000 0.00000 2.20858 R16 2.04334 0.00000 0.00000 -0.00000 -0.00000 2.04334 R17 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R18 2.92957 -0.00000 -0.00000 0.00001 0.00001 2.92957 R19 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R20 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R21 2.95121 -0.00000 -0.00000 -0.00000 -0.00000 2.95120 R22 2.78997 0.00000 -0.00000 0.00001 0.00001 2.78998 R23 2.63821 -0.00000 0.00000 -0.00000 -0.00000 2.63821 R24 2.63524 0.00000 0.00000 -0.00000 -0.00000 2.63524 R25 2.62379 0.00000 -0.00000 0.00000 0.00000 2.62379 R26 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.63975 0.00000 -0.00000 0.00000 0.00000 2.63975 R28 2.60250 0.00000 -0.00000 0.00000 0.00000 2.60250 R29 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R30 2.58505 -0.00000 0.00000 -0.00001 -0.00001 2.58505 R31 2.60971 0.00000 0.00000 -0.00000 0.00000 2.60971 R32 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R33 2.64721 -0.00000 0.00000 -0.00000 -0.00000 2.64721 R34 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R35 2.76947 0.00000 -0.00000 0.00001 0.00000 2.76948 R36 2.65083 0.00000 -0.00000 -0.00000 -0.00000 2.65083 R37 2.65183 -0.00000 -0.00000 0.00000 0.00000 2.65183 R38 2.61648 0.00000 0.00000 -0.00000 -0.00000 2.61648 R39 2.05086 -0.00000 0.00000 -0.00000 -0.00000 2.05086 R40 2.65206 -0.00000 -0.00000 0.00000 0.00000 2.65206 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R42 2.65296 0.00000 -0.00000 0.00000 0.00000 2.65296 R43 2.69255 -0.00000 0.00000 -0.00000 -0.00000 2.69254 R44 2.61539 0.00000 0.00000 -0.00000 -0.00000 2.61539 R45 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R46 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.54865 0.00000 0.00000 -0.00000 0.00000 1.54865 A2 1.89280 -0.00000 -0.00000 0.00001 0.00001 1.89280 A3 1.78250 0.00000 0.00000 0.00000 0.00000 1.78250 A4 1.77460 0.00000 -0.00000 0.00000 0.00000 1.77460 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10391 0.00000 0.00000 -0.00000 -0.00000 2.10390 A7 2.25553 0.00000 -0.00000 0.00001 0.00001 2.25554 A8 1.95386 0.00000 0.00000 0.00000 0.00000 1.95386 A9 2.02221 -0.00000 -0.00000 -0.00000 -0.00000 2.02221 A10 2.14671 0.00000 -0.00000 0.00001 0.00000 2.14671 A11 2.11422 0.00000 0.00000 -0.00000 -0.00000 2.11422 A12 1.92974 0.00000 -0.00000 0.00000 0.00000 1.92974 A13 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A14 2.13530 -0.00000 -0.00000 -0.00000 -0.00000 2.13530 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.88117 -0.00000 -0.00000 -0.00000 -0.00000 1.88116 A17 1.91220 0.00000 -0.00000 0.00001 0.00001 1.91221 A18 1.92699 0.00000 0.00000 -0.00001 -0.00001 1.92698 A19 1.88558 -0.00000 0.00000 -0.00000 -0.00000 1.88558 A20 1.91237 -0.00000 -0.00000 0.00000 0.00000 1.91237 A21 1.81951 -0.00000 -0.00000 0.00000 -0.00000 1.81951 A22 1.94098 -0.00000 -0.00000 0.00000 -0.00000 1.94097 A23 1.95789 0.00000 0.00000 0.00001 0.00001 1.95790 A24 1.89857 0.00000 0.00000 -0.00001 -0.00001 1.89856 A25 1.93570 -0.00000 -0.00000 0.00000 0.00000 1.93571 A26 1.90917 -0.00000 0.00000 -0.00000 -0.00000 1.90917 A27 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A28 2.11818 -0.00000 0.00000 -0.00000 -0.00000 2.11818 A29 2.06820 -0.00000 -0.00000 0.00000 -0.00000 2.06820 A30 2.07994 0.00000 0.00000 -0.00000 -0.00000 2.07994 A31 2.12418 -0.00000 0.00000 -0.00001 -0.00001 2.12417 A32 2.07748 0.00000 -0.00001 0.00002 0.00001 2.07749 A33 2.06797 0.00000 -0.00000 0.00000 0.00000 2.06797 A34 2.08718 0.00000 0.00000 -0.00000 -0.00000 2.08718 A35 2.12726 -0.00000 -0.00000 0.00000 0.00000 2.12726 A36 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 A37 2.07440 -0.00000 0.00000 -0.00000 -0.00000 2.07439 A38 2.15259 0.00000 -0.00000 0.00000 0.00000 2.15259 A39 2.11600 -0.00000 0.00000 -0.00000 -0.00000 2.11600 A40 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 A41 2.10376 0.00000 0.00000 -0.00000 -0.00000 2.10376 A42 2.11751 0.00000 -0.00000 0.00001 0.00001 2.11752 A43 2.23358 0.00000 0.00001 -0.00000 0.00000 2.23358 A44 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 A45 2.00619 -0.00000 -0.00000 0.00001 0.00000 2.00619 A46 1.96646 -0.00000 -0.00000 -0.00000 -0.00000 1.96646 A47 2.18552 0.00000 0.00000 0.00000 0.00001 2.18553 A48 2.12978 -0.00000 -0.00000 -0.00000 -0.00000 2.12978 A49 1.95152 0.00000 0.00000 -0.00000 -0.00000 1.95151 A50 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A51 2.23278 -0.00000 -0.00000 0.00000 -0.00000 2.23278 A52 2.00410 -0.00000 -0.00000 0.00000 0.00000 2.00410 A53 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A54 2.18222 0.00000 0.00000 -0.00001 -0.00000 2.18222 A55 2.12066 0.00000 -0.00000 0.00000 0.00000 2.12066 A56 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08585 A57 2.07667 0.00000 0.00000 -0.00000 0.00000 2.07667 A58 2.10774 -0.00000 -0.00000 0.00000 0.00000 2.10774 A59 2.10269 0.00000 -0.00000 0.00000 0.00000 2.10269 A60 2.07274 -0.00000 0.00000 -0.00000 -0.00000 2.07274 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A63 2.09083 0.00000 -0.00000 0.00000 0.00000 2.09083 A64 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A65 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A66 2.09670 0.00000 -0.00000 0.00000 0.00000 2.09670 A67 2.09121 -0.00000 -0.00000 -0.00000 -0.00000 2.09121 A68 2.09009 -0.00000 -0.00000 0.00000 0.00000 2.09009 A69 2.10188 0.00000 0.00000 -0.00000 0.00000 2.10188 A70 2.10753 0.00000 -0.00000 0.00000 0.00000 2.10753 A71 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A72 2.10053 -0.00000 -0.00000 0.00000 0.00000 2.10054 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14172 -0.00000 -0.00001 0.00001 0.00001 3.14173 D1 -0.01431 0.00000 0.00001 0.00003 0.00004 -0.01427 D2 3.07078 0.00000 0.00001 0.00002 0.00002 3.07080 D3 0.00511 -0.00000 -0.00001 -0.00004 -0.00005 0.00507 D4 3.13703 -0.00000 -0.00001 -0.00001 -0.00002 3.13701 D5 -2.98065 0.00000 0.00003 -0.00006 -0.00003 -2.98068 D6 -0.93765 0.00000 0.00003 -0.00007 -0.00004 -0.93769 D7 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0.00000 -0.00001 0.00004 0.00003 0.81821 D26 0.01974 -0.00000 -0.00001 -0.00002 -0.00003 0.01971 D27 -3.06741 -0.00000 -0.00001 -0.00000 -0.00001 -3.06742 D28 -0.01615 -0.00000 0.00000 -0.00001 -0.00001 -0.01616 D29 3.13181 0.00000 0.00001 -0.00001 -0.00000 3.13181 D30 1.18822 -0.00000 0.00000 -0.00002 -0.00002 1.18821 D31 -0.88393 0.00000 0.00000 -0.00002 -0.00001 -0.88394 D32 -2.98438 0.00000 0.00000 -0.00001 -0.00001 -2.98438 D33 -3.00458 -0.00000 0.00000 -0.00003 -0.00003 -3.00461 D34 1.20645 0.00000 0.00001 -0.00003 -0.00002 1.20643 D35 -0.89400 0.00000 0.00000 -0.00002 -0.00002 -0.89402 D36 -0.91363 -0.00000 0.00000 -0.00003 -0.00003 -0.91366 D37 -2.98578 -0.00000 0.00001 -0.00003 -0.00002 -2.98581 D38 1.19696 0.00000 0.00000 -0.00002 -0.00002 1.19694 D39 -0.08733 0.00000 -0.00001 0.00002 0.00001 -0.08732 D40 -3.10457 0.00000 -0.00001 0.00002 0.00001 -3.10456 D41 1.90685 -0.00000 -0.00001 0.00001 0.00001 1.90686 D42 -1.11039 -0.00000 -0.00001 0.00002 0.00001 -1.11038 D43 -2.25957 -0.00000 -0.00000 0.00001 0.00001 -2.25956 D44 1.00638 -0.00000 -0.00001 0.00001 0.00001 1.00638 D45 0.20968 0.00000 -0.00002 0.00012 0.00009 0.20977 D46 -2.95511 0.00000 -0.00002 0.00009 0.00007 -2.95504 D47 -1.81704 0.00000 -0.00002 0.00011 0.00009 -1.81695 D48 1.30136 0.00000 -0.00002 0.00009 0.00007 1.30142 D49 2.37201 0.00000 -0.00002 0.00012 0.00010 2.37211 D50 -0.79278 0.00000 -0.00002 0.00010 0.00008 -0.79271 D51 -3.03835 -0.00000 -0.00000 0.00001 0.00001 -3.03834 D52 0.04212 0.00000 -0.00000 0.00002 0.00001 0.04213 D53 -0.01756 -0.00000 -0.00000 0.00001 0.00001 -0.01755 D54 3.06290 0.00000 -0.00000 0.00002 0.00001 3.06292 D55 -0.00943 0.00000 0.00001 -0.00003 -0.00002 -0.00945 D56 3.06862 0.00000 0.00001 -0.00002 -0.00001 3.06861 D57 -3.02820 -0.00000 0.00001 -0.00003 -0.00002 -3.02822 D58 0.04985 0.00000 0.00001 -0.00002 -0.00001 0.04984 D59 -3.13810 0.00000 -0.00000 0.00001 0.00001 -3.13809 D60 -0.03891 -0.00000 -0.00000 0.00000 0.00000 -0.03890 D61 0.06297 -0.00000 -0.00000 0.00001 0.00000 0.06297 D62 -3.12102 -0.00000 -0.00000 0.00000 -0.00000 -3.12102 D63 -3.12169 -0.00000 0.00000 -0.00002 -0.00001 -3.12171 D64 0.06251 0.00000 0.00001 -0.00002 -0.00001 0.06250 D65 0.06275 0.00000 0.00000 -0.00001 -0.00001 0.06274 D66 -3.03623 0.00000 0.00001 -0.00002 -0.00001 -3.03624 D67 -0.03015 -0.00000 -0.00000 0.00000 0.00000 -0.03015 D68 3.06677 -0.00000 -0.00001 0.00001 0.00000 3.06678 D69 3.05075 0.00000 -0.00001 0.00002 0.00002 3.05077 D70 -0.02573 0.00000 -0.00000 0.00001 0.00001 -0.02572 D71 0.03579 0.00000 0.00001 -0.00002 -0.00001 0.03578 D72 3.11589 -0.00000 0.00001 -0.00003 -0.00003 3.11586 D73 -3.08302 0.00000 0.00001 0.00001 0.00001 -3.08300 D74 -0.00293 0.00000 0.00000 -0.00001 -0.00000 -0.00293 D75 0.00500 0.00000 0.00001 0.00004 0.00004 0.00504 D76 3.13986 0.00000 0.00000 0.00003 0.00003 3.13990 D77 -3.12600 0.00000 0.00000 0.00001 0.00001 -3.12599 D78 0.00887 0.00000 0.00000 0.00000 0.00000 0.00887 D79 -3.09261 0.00000 0.00004 -0.00001 0.00003 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-0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D99 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D100 -3.14120 -0.00000 -0.00000 0.00000 0.00000 -3.14120 D101 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D102 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D105 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D106 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-8.223565D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185034 5.354826 7.777450 2 9 0 0.038753 7.364643 1.077226 3 9 0 2.835337 10.169028 4.824961 4 8 0 2.573669 5.935286 5.054332 5 1 0 1.623342 5.757181 5.053348 6 7 0 4.937341 6.173840 1.641440 7 7 0 4.792248 8.217971 2.631703 8 7 0 4.642558 7.222758 3.549069 9 7 0 1.778259 7.734828 8.788963 10 7 0 0.069362 9.103489 16.076018 11 6 0 4.969238 7.528360 1.514397 12 6 0 4.719727 6.021385 2.936129 13 6 0 4.285601 7.530111 4.912489 14 6 0 2.767534 7.335492 5.159294 15 6 0 1.975950 8.100106 4.051281 16 6 0 1.293622 7.382826 3.066911 17 6 0 0.697952 8.071099 2.018462 18 6 0 0.722024 9.465762 1.943254 19 6 0 1.426057 10.148306 2.910261 20 6 0 2.051573 9.487412 3.931647 21 6 0 2.378655 7.854112 6.485770 22 6 0 2.094142 7.134387 7.629540 23 6 0 1.811345 5.509985 9.420871 24 6 0 1.630226 6.849314 9.789318 25 6 0 1.296181 7.312774 11.138925 26 6 0 1.192116 6.419892 12.215799 27 6 0 0.876624 6.874661 13.484940 28 6 0 0.658448 8.244075 13.700950 29 6 0 0.761365 9.146107 12.630139 30 6 0 1.077296 8.680193 11.365790 31 6 0 0.334734 8.716571 15.005598 32 1 0 5.136989 8.027449 0.569962 33 1 0 4.615069 5.090399 3.473951 34 1 0 1.263919 6.300053 3.069104 35 1 0 0.155955 9.959234 1.155067 36 1 0 2.324068 8.931851 6.597874 37 1 0 1.729793 4.631511 10.046481 38 1 0 1.362698 5.358219 12.068983 39 1 0 0.798827 6.179325 14.313486 40 1 0 0.592688 10.204121 12.799457 41 1 0 1.159468 9.369363 10.532516 42 1 0 4.572492 8.561993 5.106699 43 1 0 4.826720 6.865699 5.591147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317028 0.000000 3 F 5.684771 5.452612 0.000000 4 O 2.811288 4.928107 4.248017 0.000000 5 H 2.810360 4.572133 4.580992 0.966873 0.000000 6 N 6.774704 5.072723 5.524016 4.158328 4.774653 7 N 6.440022 5.073488 3.527960 4.000235 4.686344 8 N 5.235246 5.227348 3.684352 2.864211 3.677830 9 N 2.617829 7.914153 4.770330 4.221195 4.229646 10 N 9.348516 15.099281 11.634959 11.738254 11.623764 11 C 7.190402 4.952535 4.741992 4.561554 5.182303 12 C 5.505212 5.212618 4.931689 3.016582 3.760322 13 C 4.165603 5.724713 3.012442 2.343992 3.201679 14 C 3.334230 4.910232 2.853997 1.417455 1.952298 15 C 4.632992 3.624726 2.370140 2.459639 2.572503 16 C 5.205438 2.352419 3.637382 2.771955 2.587928 17 C 6.538769 1.348907 4.104407 4.158909 3.926970 18 C 7.285468 2.373092 3.642103 5.056843 4.923274 19 C 6.873356 3.610182 2.377514 4.864523 4.890166 20 C 5.646793 4.087214 1.369998 3.761729 3.918701 21 C 2.819992 5.913297 2.885426 2.401862 2.649426 22 C 1.788009 6.870987 4.198104 2.880882 2.958905 23 C 1.692497 8.729161 6.624019 4.452940 4.378551 24 C 2.566888 8.871240 6.092424 4.913819 4.860269 25 C 3.990380 10.140099 7.098826 6.368023 6.289766 26 C 4.671102 11.237910 8.448709 7.309592 7.205960 27 C 6.049568 12.445622 9.470198 8.650869 8.538039 28 C 6.765063 12.669485 9.339565 9.152190 9.049679 29 C 6.320540 11.711772 8.140549 8.425358 8.344794 30 C 5.016107 10.424193 6.934679 7.043305 6.977757 31 C 8.183585 13.996959 10.583384 10.572420 10.462590 32 H 8.234370 5.166105 5.290461 5.572911 6.131931 33 H 4.949252 5.644391 5.548436 2.716386 3.448118 34 H 4.889829 2.569429 4.530050 2.406165 2.088329 35 H 8.317073 2.598404 4.548761 6.102604 5.916677 36 H 3.769063 6.177084 2.221537 3.379973 3.599321 37 H 2.424650 9.527705 7.690942 5.228145 5.119555 38 H 4.369611 11.251547 8.819773 7.141763 7.031803 39 H 6.732097 13.310946 10.492722 9.430883 9.306353 40 H 7.160431 12.073947 8.283917 9.062791 8.991092 41 H 4.975809 9.730232 6.002015 6.618409 6.579082 42 H 4.808201 6.182645 2.383200 3.301156 4.070296 43 H 3.747154 6.599171 3.932509 2.496013 3.432153 6 7 8 9 10 6 N 0.000000 7 N 2.275994 0.000000 8 N 2.196856 1.361770 0.000000 9 N 7.968913 6.872365 5.993572 0.000000 10 N 15.512482 14.277233 13.467580 7.608859 0.000000 11 C 1.360839 1.324863 2.083268 7.946337 15.444436 12 C 1.321673 2.218767 1.350907 6.770803 14.275221 13 C 3.600556 2.435534 1.442497 4.621225 12.036468 14 C 4.293343 3.356628 2.474115 3.783204 11.383357 15 C 4.276409 3.156046 2.851798 4.755853 12.216225 16 C 4.095156 3.623155 3.387251 5.753317 13.179391 17 C 4.659845 4.142571 4.315363 6.864388 14.109423 18 C 5.356934 4.312501 4.793777 7.139713 14.152463 19 C 5.453018 3.890376 4.394631 6.364594 13.276649 20 C 4.955044 3.288256 3.462401 5.171050 12.311064 21 C 5.730422 4.561980 3.761393 2.383149 9.943169 22 C 6.698043 5.782067 4.811701 1.343344 8.906182 23 C 8.410238 7.893780 6.739986 2.313078 7.761363 24 C 8.819365 7.943743 6.939330 1.344157 6.858586 25 C 10.235109 9.242007 8.295315 2.435745 5.393202 26 C 11.220710 10.394659 9.362817 3.716965 4.833586 27 C 12.539900 11.615910 10.631320 4.858502 3.511841 28 C 12.962507 11.815973 10.953397 5.063688 2.593561 29 C 12.125373 10.820267 10.061250 4.216683 3.514934 30 C 10.758473 9.502568 8.714145 2.832861 4.835427 31 C 14.361414 13.161736 12.330485 6.457100 1.168728 32 H 2.150300 2.099029 3.125231 8.883618 16.348592 33 H 2.153092 3.243838 2.133859 6.579501 13.985007 34 H 3.943119 4.039658 3.535103 5.919452 13.359117 35 H 6.117796 5.167946 5.774873 8.115185 14.945721 36 H 6.245163 4.725680 4.194234 2.555707 9.744145 37 H 9.127533 8.787506 7.577276 3.348772 7.688363 38 H 11.053370 10.440415 9.317882 4.071793 5.635254 39 H 13.330720 12.512696 11.477617 5.822305 3.491328 40 H 12.634102 11.178744 10.528990 4.856650 3.495871 41 H 10.175211 8.771866 8.093723 2.468721 5.655920 42 H 4.224265 2.508435 2.055400 4.695850 11.870019 43 H 4.011370 3.253942 2.081222 4.502724 11.729138 11 12 13 14 15 11 C 0.000000 12 C 2.086757 0.000000 13 C 3.466178 2.524028 0.000000 14 C 4.262624 3.237344 1.550263 0.000000 15 C 3.965154 3.618420 2.530032 1.561709 0.000000 16 C 3.992697 3.689014 3.518492 2.559829 1.396082 17 C 4.335035 4.606313 4.641043 3.832638 2.401348 18 C 4.687885 5.369466 5.026149 4.366357 2.807334 19 C 4.622410 5.280190 4.363582 3.843127 2.408200 20 C 4.265413 4.485916 3.127931 2.578851 1.394506 21 C 5.615317 4.630276 2.493318 1.476393 2.479803 22 C 6.768778 5.491864 3.513041 2.568271 3.708169 23 C 8.749768 7.125453 5.525247 4.733689 5.963918 24 C 8.948989 7.562848 5.594458 4.792386 5.882948 25 C 10.303852 8.981882 6.910309 6.158034 7.163566 26 C 11.402428 9.935548 8.008781 7.287972 8.372388 27 C 12.667703 11.259438 9.248657 8.550105 9.576229 28 C 12.946321 11.718179 9.534308 8.844980 9.740260 29 C 11.995125 10.927321 8.636771 7.944594 8.727322 30 C 10.654758 9.560112 7.298014 6.571584 7.392302 31 C 14.314432 13.121138 10.903572 10.235995 11.093723 32 H 1.081290 3.130040 4.453060 5.211054 4.702875 33 H 3.147848 1.080250 2.851339 3.360685 4.044329 34 H 4.201814 3.469575 3.747222 2.775227 2.170679 35 H 5.404253 6.285448 6.088746 5.453274 3.893173 36 H 5.899868 5.255318 2.941599 2.194205 2.701504 37 H 9.575082 7.837637 6.425878 5.680935 6.930669 38 H 11.362919 9.752869 8.029688 7.323045 8.495739 39 H 13.528817 12.035059 10.117360 9.434605 10.506564 40 H 12.396227 11.480982 9.110005 8.445773 9.103344 41 H 9.961430 9.032690 6.688816 5.966073 6.654627 42 H 3.759047 3.344808 1.088487 2.182875 2.840648 43 H 4.132713 2.788087 1.093083 2.155794 3.467253 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434738 1.396896 0.000000 19 C 2.773077 2.374917 1.377183 0.000000 20 C 2.398237 2.738341 2.392045 1.367948 0.000000 21 C 3.617735 4.777938 5.096695 4.353738 3.049294 22 C 4.638980 5.857557 6.296972 5.639293 4.383257 23 C 6.644424 7.911675 8.529334 8.003156 6.783008 24 C 6.751940 7.921369 8.320537 7.631936 6.438120 25 C 8.072318 9.171466 9.461785 8.704482 7.566011 26 C 9.199984 10.341972 10.724901 10.027404 8.875557 27 C 10.438748 11.530114 11.829972 11.083432 9.973584 28 C 10.687750 11.683836 11.821167 10.984275 9.946153 29 C 9.738983 10.666178 10.691737 9.793990 8.800277 30 C 8.402461 9.374830 9.461898 8.589118 7.541040 31 C 12.051165 13.008238 13.089542 12.228573 11.232725 32 H 4.628365 4.669594 4.842168 4.872992 4.790846 33 H 4.056219 5.132916 6.053315 6.005827 5.110256 34 H 1.083183 2.135596 3.403366 3.854941 3.394648 35 H 3.404014 2.145755 1.088663 2.174768 3.394906 36 H 3.991115 4.935196 4.951474 3.985558 2.737091 37 H 7.514944 8.794575 9.489355 9.025126 7.815018 38 H 9.227194 10.431423 10.945902 10.335914 9.151012 39 H 11.321603 12.440121 12.799579 12.090482 10.967925 40 H 10.157434 10.990483 10.882051 9.924404 9.015546 41 H 7.726550 8.624825 8.600934 7.666589 6.661925 42 H 4.037593 4.978980 5.064611 4.152201 2.931241 43 H 4.372867 5.591403 6.075852 5.433890 4.162782 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798893 2.434650 0.000000 24 C 3.533156 2.227358 1.400843 0.000000 25 C 4.807977 3.603380 2.543060 1.465545 0.000000 26 C 6.024790 4.728417 3.003831 2.502830 1.402757 27 C 7.225220 5.986278 4.387791 3.771762 2.423171 28 C 7.427651 6.336770 5.208023 4.265042 2.799642 29 C 6.483683 5.552414 4.962182 3.755056 2.422985 30 C 5.117669 4.169299 3.791010 2.478531 1.403287 31 C 8.803914 7.746293 6.606947 5.689862 4.224475 32 H 6.529567 7.739129 9.784484 9.933877 11.267899 33 H 4.659475 5.272748 6.588077 7.203257 8.643251 34 H 3.915526 4.709879 6.424082 6.752565 8.133182 35 H 6.147222 7.324966 9.532033 9.294911 10.391404 36 H 1.084927 2.085204 4.465575 3.873459 4.929412 37 H 4.846116 3.498391 1.081552 2.234882 2.927563 38 H 6.199509 4.837194 2.690133 2.737117 2.165576 39 H 8.159283 6.874964 5.040922 4.648463 3.407331 40 H 6.969566 6.197231 5.910574 4.625165 3.407661 41 H 4.489827 3.781005 4.068844 2.669195 2.148483 42 H 2.686234 3.813792 5.962446 5.789397 6.977286 43 H 2.787532 3.419682 5.059371 5.276598 6.591087 26 27 28 29 30 26 C 0.000000 27 C 1.384583 0.000000 28 C 2.412077 1.403408 0.000000 29 C 2.790963 2.429699 1.403884 0.000000 30 C 2.417574 2.791239 2.412179 1.384004 0.000000 31 C 3.713868 2.449220 1.424833 2.451391 3.714959 32 H 12.400475 13.648307 13.875414 12.878096 11.552363 33 H 9.481775 10.834180 11.410172 10.730124 9.363951 34 H 9.147762 10.438861 10.825062 9.988292 8.633359 35 H 11.659347 12.730268 12.672548 11.519765 10.331683 36 H 6.257183 7.332039 7.328098 6.235075 4.934652 37 H 2.862402 4.193164 5.249147 5.291003 4.307918 38 H 1.085266 2.130915 3.389314 3.876157 3.407557 39 H 2.147752 1.084451 2.158263 3.411284 3.875668 40 H 3.875610 3.411130 2.158424 1.084672 2.147697 41 H 3.396158 3.875609 3.399452 2.146707 1.084460 42 H 8.158116 9.311362 9.448914 8.453877 7.169839 43 H 7.569353 8.826965 9.221894 8.442440 7.120188 31 32 33 34 35 31 C 0.000000 32 H 15.229055 0.000000 33 H 12.823777 4.163150 0.000000 34 H 12.214042 4.922426 3.585717 0.000000 35 H 13.907314 5.374462 6.997605 4.275597 0.000000 36 H 8.642547 6.713136 5.455669 4.527968 5.948141 37 H 6.574705 10.627596 7.192603 7.189218 10.484219 38 H 4.578094 12.393448 9.193705 9.049565 11.905425 39 H 2.670584 14.529958 11.543179 11.254644 13.705656 40 H 2.673275 13.226833 11.370785 10.505811 11.655150 41 H 4.595083 10.810823 8.948410 8.070569 9.449420 42 H 10.768969 4.602866 3.836619 4.496090 6.088799 43 H 10.594128 5.163161 2.771101 4.401614 7.145965 36 37 38 39 40 36 H 0.000000 37 H 5.544274 0.000000 38 H 6.605158 2.180224 0.000000 39 H 8.332672 4.633547 2.455597 0.000000 40 H 6.563229 6.318691 4.960773 4.305085 0.000000 41 H 4.126635 4.796742 4.300152 4.960054 2.481347 42 H 2.723198 6.923227 8.309053 10.231451 8.815552 43 H 3.397904 5.867926 7.498954 9.631938 9.001768 41 42 43 41 H 0.000000 42 H 6.460656 0.000000 43 H 6.643357 1.782340 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): 0.3452699 0.0570150 0.0542867 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 2809.5623142877 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= -0.000030 0.000023 -0.000012 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 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1728 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3336 2672. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002774 0.000000589 0.000001419 2 9 0.000002658 -0.000001495 -0.000000323 3 9 0.000000783 -0.000000954 -0.000001048 4 8 0.000001929 -0.000003307 0.000001454 5 1 0.000000229 0.000000350 0.000000591 6 7 0.000005705 -0.000001781 0.000001267 7 7 0.000004323 -0.000001336 -0.000000222 8 7 0.000000984 -0.000002671 0.000000370 9 7 -0.000000258 0.000000274 -0.000001251 10 7 -0.000003549 0.000002749 -0.000001167 11 6 -0.000002806 0.000000174 0.000000877 12 6 -0.000000722 -0.000000453 0.000001992 13 6 -0.000001918 -0.000002407 0.000001740 14 6 -0.000000086 0.000005136 -0.000001918 15 6 0.000003652 -0.000004998 0.000003812 16 6 0.000002137 0.000001658 -0.000000976 17 6 0.000000129 -0.000001152 -0.000001892 18 6 0.000002179 -0.000003163 -0.000000521 19 6 0.000002118 -0.000000069 -0.000000662 20 6 -0.000000201 0.000000120 -0.000001229 21 6 0.000000377 -0.000002239 -0.000001632 22 6 0.000001038 0.000000462 0.000001488 23 6 0.000001941 0.000001196 -0.000002157 24 6 -0.000003006 0.000001457 0.000002707 25 6 -0.000001599 0.000002139 -0.000000540 26 6 -0.000001295 0.000001685 -0.000001644 27 6 -0.000002710 0.000003750 0.000000816 28 6 -0.000002389 0.000000948 -0.000001698 29 6 -0.000002046 0.000001874 -0.000000074 30 6 -0.000001003 -0.000000942 -0.000001556 31 6 -0.000001818 0.000002724 0.000000017 32 1 0.000002336 -0.000001785 0.000000071 33 1 0.000000611 -0.000001553 0.000002581 34 1 0.000000583 -0.000001815 -0.000000312 35 1 0.000001201 -0.000001719 -0.000001735 36 1 -0.000000239 0.000000711 0.000000024 37 1 -0.000001298 0.000000118 0.000001057 38 1 -0.000001660 0.000000922 0.000000374 39 1 -0.000002571 0.000001918 0.000000362 40 1 -0.000002029 0.000002072 -0.000001128 41 1 -0.000001157 0.000001689 -0.000001387 42 1 0.000001047 -0.000000269 0.000000233 43 1 0.000001173 -0.000000606 0.000001818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005705 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002411 RMS 0.000000655 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= -5.19D-10 DEPred=-8.22D-10 R= 6.31D-01 Trust test= 6.31D-01 RLast= 3.13D-04 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00187 0.00426 0.00615 0.00997 0.01140 Eigenvalues --- 0.01267 0.01534 0.01580 0.01655 0.01797 Eigenvalues --- 0.01808 0.01829 0.02004 0.02041 0.02048 Eigenvalues --- 0.02084 0.02120 0.02127 0.02169 0.02172 Eigenvalues --- 0.02186 0.02194 0.02206 0.02212 0.02231 Eigenvalues --- 0.02250 0.02264 0.02315 0.02368 0.02454 Eigenvalues --- 0.02465 0.02477 0.03504 0.04546 0.05162 Eigenvalues --- 0.05521 0.06197 0.06842 0.07114 0.07447 Eigenvalues --- 0.08387 0.08437 0.09297 0.12705 0.13895 Eigenvalues --- 0.15451 0.15853 0.15916 0.15986 0.16000 Eigenvalues --- 0.16005 0.16007 0.16023 0.16033 0.16215 Eigenvalues --- 0.16672 0.17269 0.20360 0.22062 0.22616 Eigenvalues --- 0.22945 0.23080 0.23366 0.23637 0.23787 Eigenvalues --- 0.24006 0.24292 0.24624 0.24950 0.24954 Eigenvalues --- 0.25019 0.25031 0.25723 0.25990 0.26108 Eigenvalues --- 0.26595 0.29422 0.32142 0.33213 0.34127 Eigenvalues --- 0.34346 0.34690 0.34850 0.35010 0.35059 Eigenvalues --- 0.35141 0.35176 0.35282 0.35452 0.35613 Eigenvalues --- 0.35806 0.36202 0.37317 0.38434 0.39640 Eigenvalues --- 0.40107 0.41416 0.41485 0.41856 0.42296 Eigenvalues --- 0.43648 0.44258 0.44697 0.45187 0.45559 Eigenvalues --- 0.46045 0.46318 0.46654 0.46807 0.48958 Eigenvalues --- 0.49751 0.50973 0.51131 0.51462 0.52034 Eigenvalues --- 0.53124 0.54126 0.54740 0.55260 0.56308 Eigenvalues --- 0.59279 0.65750 1.22445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.82692804D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75305 0.24695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002991 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 3.37885 -0.00000 -0.00000 -0.00000 -0.00000 3.37884 R2 3.19836 -0.00000 -0.00000 -0.00000 -0.00000 3.19835 R3 2.54906 -0.00000 0.00000 -0.00000 -0.00000 2.54906 R4 2.58892 -0.00000 -0.00000 0.00000 0.00000 2.58892 R5 1.82713 0.00000 0.00000 -0.00000 -0.00000 1.82713 R6 2.67860 0.00000 0.00000 0.00001 0.00001 2.67861 R7 2.57161 0.00000 0.00000 0.00000 0.00000 2.57161 R8 2.49760 0.00000 0.00000 0.00000 0.00000 2.49760 R9 2.57337 0.00000 0.00000 0.00000 0.00000 2.57337 R10 2.50363 -0.00000 -0.00000 -0.00000 -0.00000 2.50363 R11 2.55284 -0.00000 -0.00000 -0.00000 -0.00000 2.55284 R12 2.72592 0.00000 0.00000 0.00000 0.00000 2.72592 R13 2.53855 -0.00000 -0.00000 0.00000 0.00000 2.53855 R14 2.54009 0.00000 0.00000 0.00000 0.00000 2.54009 R15 2.20858 0.00000 -0.00000 0.00000 0.00000 2.20858 R16 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 R17 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R18 2.92957 -0.00000 -0.00000 -0.00001 -0.00001 2.92957 R19 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R20 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R21 2.95120 -0.00000 0.00000 -0.00001 -0.00001 2.95119 R22 2.78998 -0.00000 -0.00000 0.00000 -0.00000 2.78998 R23 2.63821 0.00000 0.00000 0.00000 0.00000 2.63821 R24 2.63524 0.00000 0.00000 0.00000 0.00000 2.63524 R25 2.62379 0.00000 -0.00000 0.00000 0.00000 2.62379 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.63975 -0.00000 -0.00000 -0.00000 -0.00000 2.63975 R28 2.60250 0.00000 -0.00000 0.00000 0.00000 2.60250 R29 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R30 2.58505 0.00000 0.00000 -0.00000 -0.00000 2.58505 R31 2.60971 0.00000 -0.00000 -0.00000 -0.00000 2.60971 R32 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R33 2.64721 0.00000 0.00000 0.00000 0.00000 2.64721 R34 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R35 2.76948 -0.00000 -0.00000 -0.00000 -0.00000 2.76948 R36 2.65083 -0.00000 0.00000 -0.00000 -0.00000 2.65083 R37 2.65183 -0.00000 -0.00000 -0.00000 -0.00000 2.65183 R38 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R39 2.05086 0.00000 0.00000 -0.00000 0.00000 2.05086 R40 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.04931 0.00000 0.00000 -0.00000 0.00000 2.04931 R42 2.65296 -0.00000 -0.00000 0.00000 0.00000 2.65296 R43 2.69254 0.00000 0.00000 0.00000 0.00000 2.69255 R44 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R45 2.04973 0.00000 0.00000 -0.00000 0.00000 2.04973 R46 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.54865 0.00000 -0.00000 0.00000 0.00000 1.54865 A2 1.89280 -0.00000 -0.00000 -0.00001 -0.00001 1.89280 A3 1.78250 0.00000 -0.00000 0.00000 0.00000 1.78250 A4 1.77460 0.00000 -0.00000 0.00000 0.00000 1.77461 A5 1.91558 0.00000 0.00000 -0.00000 0.00000 1.91558 A6 2.10390 0.00000 0.00000 -0.00000 -0.00000 2.10390 A7 2.25554 -0.00000 -0.00000 0.00000 -0.00000 2.25554 A8 1.95386 -0.00000 -0.00000 0.00000 0.00000 1.95386 A9 2.02221 -0.00000 0.00000 -0.00000 -0.00000 2.02221 A10 2.14671 0.00000 -0.00000 0.00000 -0.00000 2.14671 A11 2.11422 0.00000 0.00000 0.00000 0.00000 2.11422 A12 1.92974 -0.00000 -0.00000 -0.00000 -0.00000 1.92974 A13 2.21814 0.00000 -0.00000 0.00000 0.00000 2.21814 A14 2.13530 -0.00000 0.00000 -0.00000 -0.00000 2.13530 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.88116 -0.00000 0.00000 -0.00000 -0.00000 1.88116 A17 1.91221 0.00000 -0.00000 0.00001 0.00000 1.91221 A18 1.92698 0.00000 0.00000 0.00000 0.00000 1.92698 A19 1.88558 0.00000 0.00000 0.00000 0.00000 1.88558 A20 1.91237 -0.00000 -0.00000 -0.00000 -0.00000 1.91237 A21 1.81951 -0.00000 0.00000 -0.00000 -0.00000 1.81950 A22 1.94097 0.00000 0.00000 0.00000 0.00000 1.94098 A23 1.95790 -0.00000 -0.00000 -0.00001 -0.00001 1.95789 A24 1.89856 -0.00000 0.00000 0.00001 0.00001 1.89857 A25 1.93571 0.00000 -0.00000 0.00000 0.00000 1.93571 A26 1.90917 0.00000 0.00000 0.00000 0.00000 1.90917 A27 2.09029 0.00000 -0.00000 0.00001 0.00001 2.09030 A28 2.11818 0.00000 0.00000 0.00000 0.00000 2.11818 A29 2.06820 -0.00000 0.00000 -0.00001 -0.00001 2.06819 A30 2.07994 0.00000 0.00000 0.00000 0.00000 2.07994 A31 2.12417 -0.00000 0.00000 0.00000 0.00000 2.12417 A32 2.07749 -0.00000 -0.00000 -0.00000 -0.00001 2.07748 A33 2.06797 -0.00000 -0.00000 -0.00000 -0.00000 2.06797 A34 2.08718 0.00000 0.00000 0.00000 0.00000 2.08719 A35 2.12726 -0.00000 -0.00000 -0.00000 -0.00000 2.12725 A36 2.05536 0.00000 -0.00000 0.00000 0.00000 2.05536 A37 2.07439 -0.00000 0.00000 -0.00001 -0.00000 2.07439 A38 2.15259 0.00000 -0.00000 0.00000 0.00000 2.15259 A39 2.11600 -0.00000 0.00000 -0.00001 -0.00000 2.11599 A40 2.06014 -0.00000 0.00000 -0.00001 -0.00001 2.06013 A41 2.10376 -0.00000 0.00000 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2.07274 0.00000 0.00000 -0.00000 0.00000 2.07274 A61 2.09094 0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10142 0.00000 -0.00000 0.00000 -0.00000 2.10142 A63 2.09083 -0.00000 -0.00000 0.00000 0.00000 2.09083 A64 2.09228 -0.00000 -0.00000 0.00000 0.00000 2.09228 A65 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A66 2.09670 0.00000 -0.00000 0.00000 -0.00000 2.09670 A67 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A68 2.09009 -0.00000 -0.00000 -0.00000 -0.00000 2.09009 A69 2.10188 0.00000 -0.00000 0.00000 0.00000 2.10188 A70 2.10753 0.00000 -0.00000 -0.00000 -0.00000 2.10753 A71 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A72 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14173 -0.00000 -0.00000 -0.00001 -0.00001 3.14171 D1 -0.01427 -0.00000 -0.00001 -0.00001 -0.00002 -0.01429 D2 3.07080 -0.00000 -0.00001 0.00000 -0.00001 3.07080 D3 0.00507 0.00000 0.00001 0.00001 0.00002 0.00509 D4 3.13701 0.00000 0.00000 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-3.10457 D41 1.90686 -0.00000 -0.00000 -0.00002 -0.00002 1.90684 D42 -1.11038 -0.00000 -0.00000 -0.00001 -0.00002 -1.11040 D43 -2.25956 0.00000 -0.00000 -0.00001 -0.00001 -2.25957 D44 1.00638 0.00000 -0.00000 -0.00000 -0.00001 1.00638 D45 0.20977 -0.00000 -0.00002 -0.00000 -0.00002 0.20975 D46 -2.95504 -0.00000 -0.00002 -0.00001 -0.00002 -2.95506 D47 -1.81695 0.00000 -0.00002 0.00001 -0.00002 -1.81697 D48 1.30142 0.00000 -0.00002 0.00000 -0.00001 1.30141 D49 2.37211 -0.00000 -0.00002 -0.00000 -0.00003 2.37208 D50 -0.79271 -0.00000 -0.00002 -0.00001 -0.00003 -0.79273 D51 -3.03834 -0.00000 -0.00000 -0.00001 -0.00001 -3.03835 D52 0.04213 0.00000 -0.00000 0.00000 -0.00000 0.04213 D53 -0.01755 -0.00000 -0.00000 -0.00001 -0.00001 -0.01756 D54 3.06292 0.00000 -0.00000 0.00000 -0.00000 3.06291 D55 -0.00945 0.00000 0.00000 0.00002 0.00002 -0.00943 D56 3.06861 0.00000 0.00000 0.00001 0.00001 3.06862 D57 -3.02822 0.00000 0.00000 0.00002 0.00002 -3.02820 D58 0.04984 0.00000 0.00000 0.00001 0.00001 0.04985 D59 -3.13809 -0.00000 -0.00000 0.00000 -0.00000 -3.13810 D60 -0.03890 0.00000 -0.00000 -0.00000 -0.00000 -0.03890 D61 0.06297 -0.00000 -0.00000 -0.00001 -0.00001 0.06296 D62 -3.12102 -0.00000 0.00000 -0.00001 -0.00001 -3.12103 D63 -3.12171 0.00000 0.00000 0.00001 0.00001 -3.12170 D64 0.06250 0.00000 0.00000 0.00001 0.00002 0.06251 D65 0.06274 0.00000 0.00000 0.00001 0.00001 0.06275 D66 -3.03624 0.00000 0.00000 0.00001 0.00001 -3.03623 D67 -0.03015 -0.00000 -0.00000 -0.00001 -0.00001 -0.03015 D68 3.06678 -0.00000 -0.00000 -0.00001 -0.00001 3.06676 D69 3.05077 -0.00000 -0.00000 -0.00001 -0.00001 3.05075 D70 -0.02572 0.00000 -0.00000 -0.00000 -0.00000 -0.02572 D71 0.03578 -0.00000 0.00000 -0.00002 -0.00002 0.03577 D72 3.11586 -0.00000 0.00001 -0.00001 -0.00000 3.11586 D73 -3.08300 -0.00000 -0.00000 -0.00001 -0.00002 -3.08302 D74 -0.00293 -0.00000 0.00000 -0.00000 -0.00000 -0.00293 D75 0.00504 -0.00000 -0.00001 -0.00001 -0.00002 0.00502 D76 3.13990 -0.00000 -0.00001 -0.00001 -0.00002 3.13988 D77 -3.12599 0.00000 -0.00000 0.00001 0.00001 -3.12598 D78 0.00887 0.00000 -0.00000 0.00001 0.00001 0.00888 D79 -3.09258 0.00000 -0.00001 0.00006 0.00006 -3.09252 D80 0.04647 0.00000 -0.00001 0.00006 0.00006 0.04653 D81 0.05609 -0.00000 -0.00001 0.00006 0.00005 0.05614 D82 -3.08805 -0.00000 -0.00001 0.00006 0.00005 -3.08800 D83 3.14071 -0.00000 0.00000 -0.00000 0.00000 3.14071 D84 0.00428 -0.00000 -0.00000 0.00000 0.00000 0.00429 D85 0.00165 0.00000 -0.00000 0.00000 0.00000 0.00166 D86 -3.13478 0.00000 -0.00000 0.00001 0.00001 -3.13477 D87 -3.14076 0.00000 -0.00000 0.00000 -0.00000 -3.14076 D88 0.00102 0.00000 -0.00000 0.00000 0.00000 0.00102 D89 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 D90 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D91 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14034 -0.00000 -0.00000 0.00000 0.00000 -3.14034 D93 3.13584 -0.00000 0.00000 -0.00001 -0.00000 3.13584 D94 -0.00382 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D97 3.13935 0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00094 0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D99 0.00033 -0.00000 0.00000 -0.00000 0.00000 0.00033 D100 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D101 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D102 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D103 0.00067 0.00000 -0.00000 0.00000 0.00000 0.00067 D104 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D105 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D106 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.261049D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184975 5.354834 7.777433 2 9 0 0.038770 7.364644 1.077234 3 9 0 2.835364 10.169028 4.824956 4 8 0 2.573685 5.935290 5.054351 5 1 0 1.623355 5.757199 5.053333 6 7 0 4.937327 6.173826 1.641435 7 7 0 4.792246 8.217959 2.631694 8 7 0 4.642564 7.222747 3.549065 9 7 0 1.778274 7.734839 8.788965 10 7 0 0.069357 9.103478 16.076021 11 6 0 4.969203 7.528347 1.514384 12 6 0 4.719724 6.021373 2.936128 13 6 0 4.285621 7.530104 4.912487 14 6 0 2.767557 7.335500 5.159297 15 6 0 1.975970 8.100106 4.051289 16 6 0 1.293645 7.382830 3.066914 17 6 0 0.697962 8.071103 2.018472 18 6 0 0.722016 9.465765 1.943276 19 6 0 1.426054 10.148312 2.910280 20 6 0 2.051583 9.487414 3.931655 21 6 0 2.378682 7.854123 6.485775 22 6 0 2.094147 7.134399 7.629539 23 6 0 1.811308 5.509991 9.420855 24 6 0 1.630214 6.849322 9.789313 25 6 0 1.296172 7.312778 11.138922 26 6 0 1.192148 6.419897 12.215801 27 6 0 0.876659 6.874664 13.484945 28 6 0 0.658447 8.244071 13.700951 29 6 0 0.761324 9.146102 12.630135 30 6 0 1.077253 8.680191 11.365783 31 6 0 0.334736 8.716565 15.005601 32 1 0 5.136940 8.027432 0.569944 33 1 0 4.615072 5.090390 3.473957 34 1 0 1.263945 6.300056 3.069096 35 1 0 0.155926 9.959235 1.155102 36 1 0 2.324118 8.931862 6.597884 37 1 0 1.729724 4.631514 10.046457 38 1 0 1.362762 5.358229 12.068988 39 1 0 0.798893 6.179329 14.313495 40 1 0 0.592619 10.204112 12.799450 41 1 0 1.159395 9.369360 10.532505 42 1 0 4.572525 8.561984 5.106691 43 1 0 4.826739 6.865689 5.591145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316980 0.000000 3 F 5.684768 5.452608 0.000000 4 O 2.811263 4.928114 4.248015 0.000000 5 H 2.810344 4.572106 4.580977 0.966873 0.000000 6 N 6.774707 5.072695 5.524011 4.158329 4.774624 7 N 6.440029 5.073463 3.527953 4.000232 4.686314 8 N 5.235259 5.227333 3.684351 2.864209 3.677808 9 N 2.617828 7.914147 4.770333 4.221184 4.229658 10 N 9.348515 15.099275 11.634975 11.738240 11.623775 11 C 7.190400 4.952481 4.741977 4.561545 5.182259 12 C 5.505221 5.212600 4.931686 3.016582 3.760299 13 C 4.165624 5.724709 3.012445 2.343988 3.201669 14 C 3.334227 4.910232 2.853990 1.417458 1.952296 15 C 4.632963 3.624728 2.370139 2.459639 2.572477 16 C 5.205403 2.352418 3.637377 2.771963 2.587904 17 C 6.538727 1.348906 4.104404 4.158917 3.926943 18 C 7.285423 2.373092 3.642101 5.056848 4.923244 19 C 6.873323 3.610183 2.377513 4.864530 4.890141 20 C 5.646770 4.087211 1.369999 3.761731 3.918679 21 C 2.819990 5.913298 2.885423 2.401857 2.649433 22 C 1.788008 6.870975 4.198102 2.880870 2.958912 23 C 1.692495 8.729127 6.624017 4.452916 4.378549 24 C 2.566889 8.871222 6.092428 4.913803 4.860277 25 C 3.990379 10.140085 7.098834 6.368007 6.289775 26 C 4.671100 11.237905 8.448712 7.309573 7.205974 27 C 6.049568 12.445619 9.470204 8.650852 8.538054 28 C 6.765061 12.669477 9.339578 9.152175 9.049690 29 C 6.320539 11.711755 8.140567 8.425347 8.344800 30 C 5.016105 10.424172 6.934696 7.043292 6.977760 31 C 8.183584 13.996954 10.583399 10.572406 10.462601 32 H 8.234365 5.166040 5.290445 5.572902 6.131885 33 H 4.949263 5.644383 5.548434 2.716388 3.448105 34 H 4.889803 2.569420 4.530050 2.406182 2.088317 35 H 8.317019 2.598401 4.548762 6.102608 5.916642 36 H 3.769062 6.177101 2.221537 3.379974 3.599332 37 H 2.424648 9.527660 7.690941 5.228119 5.119548 38 H 4.369610 11.251548 8.819770 7.141741 7.031821 39 H 6.732097 13.310950 10.492726 9.430864 9.306371 40 H 7.160430 12.073926 8.283942 9.062783 8.991095 41 H 4.975807 9.730202 6.002038 6.618400 6.579080 42 H 4.808228 6.182644 2.383211 3.301154 4.070290 43 H 3.747193 6.599167 3.932514 2.496006 3.432151 6 7 8 9 10 6 N 0.000000 7 N 2.275993 0.000000 8 N 2.196856 1.361771 0.000000 9 N 7.968912 6.872366 5.993575 0.000000 10 N 15.512488 14.277246 13.467591 7.608861 0.000000 11 C 1.360840 1.324862 2.083268 7.946331 15.444442 12 C 1.321674 2.218768 1.350905 6.770805 14.275226 13 C 3.600555 2.435536 1.442497 4.621231 12.036481 14 C 4.293338 3.356617 2.474109 3.783205 11.383360 15 C 4.276399 3.156034 2.851791 4.755846 12.216223 16 C 4.095131 3.623129 3.387234 5.753316 13.179392 17 C 4.659832 4.142555 4.315357 6.864381 14.109416 18 C 5.356941 4.312506 4.793786 7.139695 14.152445 19 C 5.453031 3.890388 4.394646 6.364578 13.276635 20 C 4.955047 3.288259 3.462408 5.171042 12.311062 21 C 5.730418 4.561974 3.761391 2.383150 9.943174 22 C 6.698042 5.782067 4.811705 1.343344 8.906184 23 C 8.410235 7.893782 6.739990 2.313077 7.761364 24 C 8.819366 7.943748 6.939337 1.344158 6.858585 25 C 10.235110 9.242013 8.295322 2.435745 5.393202 26 C 11.220701 10.394654 9.362812 3.716964 4.833587 27 C 12.539894 11.615908 10.631318 4.858502 3.511841 28 C 12.962510 11.815982 10.953406 5.063689 2.593562 29 C 12.125385 10.820287 10.061270 4.216686 3.514935 30 C 10.758485 9.502586 8.714165 2.832863 4.835428 31 C 14.361418 13.161747 12.330495 6.457101 1.168728 32 H 2.150301 2.099030 3.125233 8.883611 16.348599 33 H 2.153095 3.243838 2.133856 6.579501 13.985007 34 H 3.943081 4.039627 3.535081 5.919463 13.359129 35 H 6.117813 5.167962 5.774889 8.115159 14.945689 36 H 6.245160 4.725672 4.194230 2.555708 9.744151 37 H 9.127532 8.787511 7.577284 3.348772 7.688363 38 H 11.053352 10.440399 9.317866 4.071791 5.635255 39 H 13.330708 12.512688 11.477608 5.822305 3.491327 40 H 12.634121 11.178772 10.529018 4.856653 3.495871 41 H 10.175232 8.771895 8.093754 2.468725 5.655921 42 H 4.224261 2.508435 2.055398 4.695864 11.870043 43 H 4.011373 3.253947 2.081226 4.502734 11.729153 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524027 0.000000 14 C 4.262608 3.237340 1.550259 0.000000 15 C 3.965128 3.618412 2.530030 1.561702 0.000000 16 C 3.992649 3.688995 3.518487 2.559829 1.396083 17 C 4.334995 4.606306 4.641045 3.832639 2.401352 18 C 4.687871 5.369475 5.026159 4.366355 2.807337 19 C 4.622407 5.280204 4.363596 3.843127 2.408207 20 C 4.265401 4.485921 3.127942 2.578848 1.394508 21 C 5.615304 4.630274 2.493318 1.476392 2.479799 22 C 6.768770 5.491866 3.513048 2.568271 3.708157 23 C 8.749762 7.125454 5.525257 4.733685 5.963895 24 C 8.948987 7.562852 5.594469 4.792386 5.882935 25 C 10.303851 8.981885 6.910320 6.158035 7.163557 26 C 11.402417 9.935540 8.008778 7.287968 8.372379 27 C 12.667697 11.259432 9.248657 8.550104 9.576223 28 C 12.946323 11.718182 9.534319 8.844981 9.740255 29 C 11.995136 10.927334 8.636793 7.944599 8.727317 30 C 10.654767 9.560125 7.298037 6.571589 7.392294 31 C 14.314436 13.121142 10.903583 10.235998 11.093720 32 H 1.081291 3.130042 4.453062 5.211037 4.702848 33 H 3.147851 1.080251 2.851335 3.360685 4.044325 34 H 4.201757 3.469547 3.747217 2.775237 2.170683 35 H 5.404252 6.285465 6.088760 5.453273 3.893176 36 H 5.899856 5.255315 2.941595 2.194207 2.701513 37 H 9.575079 7.837640 6.425891 5.680930 6.930642 38 H 11.362899 9.752851 8.029673 7.323037 8.495729 39 H 13.528805 12.035047 10.117352 9.434602 10.506558 40 H 12.396246 11.481003 9.110037 8.445781 9.103341 41 H 9.961449 9.032713 6.688852 5.966082 6.654619 42 H 3.759046 3.344804 1.088488 2.182874 2.840653 43 H 4.132721 2.788088 1.093084 2.155794 3.467251 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396895 0.000000 19 C 2.773078 2.374919 1.377184 0.000000 20 C 2.398233 2.738339 2.392043 1.367948 0.000000 21 C 3.617738 4.777938 5.096688 4.353730 3.049289 22 C 4.638973 5.857544 6.296951 5.639276 4.383245 23 C 6.644402 7.911644 8.529296 8.003126 6.782989 24 C 6.751931 7.921352 8.320511 7.631915 6.438109 25 C 8.072312 9.171451 9.461760 8.704463 7.566002 26 C 9.199983 10.341964 10.724882 10.027388 8.875549 27 C 10.438749 11.530109 11.829955 11.083418 9.973578 28 C 10.687748 11.683827 11.821146 10.984259 9.946149 29 C 9.738978 10.666163 10.691711 9.793971 8.800273 30 C 8.402452 9.374811 9.461868 8.589096 7.541034 31 C 12.051167 13.008232 13.089524 12.228560 11.232723 32 H 4.628313 4.669547 4.842148 4.872985 4.790832 33 H 4.056210 5.132917 6.053327 6.005842 5.110262 34 H 1.083183 2.135592 3.403362 3.854942 3.394648 35 H 3.404011 2.145752 1.088664 2.174770 3.394905 36 H 3.991131 4.935211 4.951481 3.985561 2.737095 37 H 7.514914 8.794535 9.489310 9.025093 7.814996 38 H 9.227195 10.431420 10.945887 10.335900 9.151002 39 H 11.321607 12.440120 12.799566 12.090471 10.967920 40 H 10.157428 10.990465 10.882023 9.924385 9.015544 41 H 7.726537 8.624799 8.600898 7.666563 6.661918 42 H 4.037592 4.978986 5.064626 4.152222 2.931259 43 H 4.372863 5.591405 6.075861 5.433904 4.162792 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798890 2.434648 0.000000 24 C 3.533157 2.227359 1.400844 0.000000 25 C 4.807979 3.603381 2.543061 1.465544 0.000000 26 C 6.024788 4.728416 3.003832 2.502828 1.402757 27 C 7.225220 5.986278 4.387793 3.771761 2.423172 28 C 7.427654 6.336770 5.208023 4.265040 2.799642 29 C 6.483689 5.552416 4.962181 3.755055 2.422985 30 C 5.117674 4.169301 3.791009 2.478529 1.403286 31 C 8.803918 7.746294 6.606948 5.689861 4.224475 32 H 6.529553 7.739120 9.784476 9.933873 11.267897 33 H 4.659474 5.272750 6.588077 7.203259 8.643251 34 H 3.915540 4.709884 6.424068 6.752568 8.133187 35 H 6.147212 7.324939 9.531985 9.294874 10.391369 36 H 1.084928 2.085204 4.465573 3.873461 4.929414 37 H 4.846114 3.498390 1.081553 2.234882 2.927563 38 H 6.199504 4.837190 2.690136 2.737116 2.165576 39 H 8.159282 6.874963 5.040925 4.648463 3.407332 40 H 6.969575 6.197234 5.910573 4.625164 3.407661 41 H 4.489837 3.781009 4.068843 2.669194 2.148483 42 H 2.686240 3.813806 5.962465 5.789417 6.977306 43 H 2.787534 3.419695 5.059390 5.276615 6.591102 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713869 2.449219 1.424834 2.451392 3.714961 32 H 12.400465 13.648301 13.875416 12.878107 11.552371 33 H 9.481763 10.834170 11.410171 10.730133 9.363960 34 H 9.147772 10.438873 10.825071 9.988297 8.633361 35 H 11.659319 12.730242 12.672515 11.519725 10.331641 36 H 6.257181 7.332040 7.328102 6.235084 4.934660 37 H 2.862404 4.193166 5.249146 5.291002 4.307915 38 H 1.085266 2.130917 3.389314 3.876158 3.407557 39 H 2.147753 1.084451 2.158262 3.411284 3.875668 40 H 3.875611 3.411129 2.158424 1.084672 2.147698 41 H 3.396158 3.875610 3.399453 2.146708 1.084460 42 H 8.158120 9.311370 9.448935 8.453913 7.169876 43 H 7.569350 8.826964 9.221907 8.442468 7.120219 31 32 33 34 35 31 C 0.000000 32 H 15.229060 0.000000 33 H 12.823776 4.163154 0.000000 34 H 12.214054 4.922365 3.585702 0.000000 35 H 13.907283 5.374456 6.997623 4.275590 0.000000 36 H 8.642552 6.713123 5.455667 4.527993 5.948145 37 H 6.574705 10.627590 7.192604 7.189197 10.484162 38 H 4.578095 12.393428 9.193683 9.049578 11.905403 39 H 2.670584 14.529946 11.543163 11.254660 13.705634 40 H 2.673276 13.226852 11.370800 10.505814 11.655107 41 H 4.595084 10.810839 8.948429 8.070566 9.449369 42 H 10.768991 4.602867 3.836612 4.496089 6.088819 43 H 10.594141 5.163170 2.771096 4.401611 7.145978 36 37 38 39 40 36 H 0.000000 37 H 5.544273 0.000000 38 H 6.605152 2.180231 0.000000 39 H 8.332671 4.633551 2.455599 0.000000 40 H 6.563241 6.318689 4.960774 4.305085 0.000000 41 H 4.126648 4.796739 4.300153 4.960055 2.481348 42 H 2.723197 6.923251 8.309043 10.231451 8.815599 43 H 3.397898 5.867952 7.498935 9.631928 9.001806 41 42 43 41 H 0.000000 42 H 6.460709 0.000000 43 H 6.643405 1.782339 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): 0.3452715 0.0570150 0.0542867 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 2809.5639298830 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= -0.000052 0.000025 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2515. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1728 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2515. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3395 690. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 6 cycles NFock= 6 Conv=0.35D-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 -0.000000685 0.000000209 0.000001341 2 9 0.000002187 -0.000001656 -0.000000598 3 9 0.000000489 -0.000000781 -0.000000684 4 8 0.000001219 -0.000001608 0.000000219 5 1 -0.000000189 -0.000000434 0.000000496 6 7 0.000002270 -0.000001838 0.000000938 7 7 0.000001085 -0.000001198 0.000000282 8 7 0.000002039 -0.000001840 0.000000651 9 7 -0.000000423 0.000000403 -0.000000528 10 7 -0.000003079 0.000002707 -0.000001280 11 6 0.000001623 -0.000001231 0.000001672 12 6 0.000000567 -0.000000566 0.000001287 13 6 -0.000000122 -0.000001113 0.000001179 14 6 -0.000000087 0.000001793 -0.000000328 15 6 0.000002256 -0.000002461 0.000001092 16 6 0.000001418 -0.000000055 -0.000000382 17 6 0.000001286 -0.000001197 -0.000000781 18 6 0.000001829 -0.000002133 -0.000000794 19 6 0.000001409 -0.000000839 -0.000001032 20 6 0.000001112 -0.000000574 -0.000000695 21 6 0.000000208 -0.000000928 -0.000000766 22 6 -0.000000035 0.000000376 0.000000889 23 6 -0.000000408 0.000001018 -0.000000801 24 6 -0.000001343 0.000001134 0.000001167 25 6 -0.000001345 0.000001596 -0.000000442 26 6 -0.000001665 0.000001837 -0.000000600 27 6 -0.000002354 0.000002772 -0.000000092 28 6 -0.000002168 0.000001641 -0.000001264 29 6 -0.000001914 0.000001574 -0.000000571 30 6 -0.000001321 0.000000350 -0.000000944 31 6 -0.000002611 0.000002641 -0.000000323 32 1 0.000002239 -0.000001878 0.000000447 33 1 0.000000890 -0.000001377 0.000001994 34 1 0.000000970 -0.000001592 0.000000075 35 1 0.000001692 -0.000001520 -0.000001624 36 1 -0.000000160 0.000000342 -0.000000132 37 1 -0.000001188 0.000000553 0.000000911 38 1 -0.000001722 0.000001118 0.000000337 39 1 -0.000002521 0.000001985 0.000000227 40 1 -0.000001975 0.000002056 -0.000001195 41 1 -0.000001155 0.000001414 -0.000001116 42 1 0.000000799 -0.000000139 0.000000475 43 1 0.000000880 -0.000000560 0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003079 RMS 0.000001335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001351 RMS 0.000000234 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.26D-10 DEPred=-3.26D-10 R= 6.94D-01 Trust test= 6.94D-01 RLast= 1.79D-04 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00187 0.00520 0.00642 0.00975 0.01127 Eigenvalues --- 0.01266 0.01536 0.01569 0.01670 0.01796 Eigenvalues --- 0.01808 0.01828 0.01990 0.02041 0.02048 Eigenvalues --- 0.02077 0.02120 0.02127 0.02143 0.02169 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02227 Eigenvalues --- 0.02254 0.02281 0.02329 0.02418 0.02462 Eigenvalues --- 0.02466 0.02572 0.03589 0.04495 0.05131 Eigenvalues --- 0.05530 0.06257 0.06931 0.07045 0.07508 Eigenvalues --- 0.08404 0.08440 0.09283 0.12723 0.13798 Eigenvalues --- 0.15582 0.15732 0.15860 0.15985 0.16000 Eigenvalues --- 0.16005 0.16008 0.16012 0.16034 0.16188 Eigenvalues --- 0.16408 0.17485 0.20219 0.21957 0.22130 Eigenvalues --- 0.22849 0.22978 0.23398 0.23655 0.23799 Eigenvalues --- 0.24006 0.24322 0.24758 0.24922 0.24992 Eigenvalues --- 0.25009 0.25085 0.25567 0.26050 0.26124 Eigenvalues --- 0.26370 0.29781 0.32256 0.33282 0.34134 Eigenvalues --- 0.34238 0.34665 0.34851 0.35020 0.35065 Eigenvalues --- 0.35141 0.35183 0.35288 0.35472 0.35619 Eigenvalues --- 0.35831 0.36202 0.36945 0.38303 0.39624 Eigenvalues --- 0.40193 0.41424 0.41487 0.41900 0.42299 Eigenvalues --- 0.43496 0.44399 0.44707 0.45172 0.45581 Eigenvalues --- 0.46000 0.46270 0.46657 0.46832 0.48956 Eigenvalues --- 0.49222 0.50894 0.51165 0.51524 0.52184 Eigenvalues --- 0.53122 0.54284 0.54759 0.55439 0.56205 Eigenvalues --- 0.58989 0.65436 1.22489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.42251891D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86600660D-03 Quartic linear search produced a step of 0.64893. Iteration 1 RMS(Cart)= 0.00016674 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 3.37884 -0.00000 -0.00000 0.00000 -0.00000 3.37884 R2 3.19835 -0.00000 -0.00000 -0.00000 -0.00001 3.19835 R3 2.54906 -0.00000 -0.00000 0.00000 -0.00000 2.54906 R4 2.58892 -0.00000 0.00000 -0.00000 0.00000 2.58892 R5 1.82713 0.00000 -0.00000 0.00000 0.00000 1.82713 R6 2.67861 0.00000 0.00000 0.00000 0.00001 2.67862 R7 2.57161 0.00000 0.00000 0.00000 0.00000 2.57162 R8 2.49760 0.00000 0.00000 -0.00000 0.00000 2.49760 R9 2.57337 0.00000 0.00000 -0.00000 0.00000 2.57338 R10 2.50363 -0.00000 -0.00000 -0.00000 -0.00000 2.50363 R11 2.55284 -0.00000 -0.00000 -0.00000 -0.00000 2.55284 R12 2.72592 0.00000 0.00000 0.00000 0.00000 2.72593 R13 2.53855 -0.00000 0.00000 0.00000 0.00000 2.53855 R14 2.54009 0.00000 0.00000 -0.00000 -0.00000 2.54009 R15 2.20858 -0.00000 0.00000 -0.00000 -0.00000 2.20858 R16 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 R17 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R18 2.92957 -0.00000 -0.00000 0.00000 -0.00000 2.92956 R19 2.05694 0.00000 0.00000 0.00000 0.00000 2.05695 R20 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R21 2.95119 -0.00000 -0.00001 -0.00001 -0.00001 2.95118 R22 2.78998 -0.00000 -0.00000 0.00000 0.00000 2.78998 R23 2.63821 0.00000 0.00000 -0.00000 0.00000 2.63821 R24 2.63524 0.00000 0.00000 -0.00000 0.00000 2.63524 R25 2.62379 -0.00000 0.00000 -0.00000 0.00000 2.62379 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.63975 -0.00000 -0.00000 -0.00000 -0.00000 2.63975 R28 2.60250 0.00000 0.00000 0.00000 0.00000 2.60250 R29 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R30 2.58505 0.00000 -0.00000 0.00000 0.00000 2.58505 R31 2.60971 0.00000 -0.00000 -0.00000 -0.00000 2.60971 R32 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R33 2.64721 0.00000 0.00000 -0.00000 0.00000 2.64721 R34 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R35 2.76948 -0.00000 -0.00000 -0.00000 -0.00000 2.76947 R36 2.65083 -0.00000 -0.00000 -0.00000 -0.00000 2.65082 R37 2.65183 -0.00000 -0.00000 -0.00000 -0.00000 2.65182 R38 2.61648 0.00000 0.00000 0.00000 0.00000 2.61649 R39 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R40 2.65206 -0.00000 -0.00000 0.00000 -0.00000 2.65205 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65296 -0.00000 0.00000 -0.00000 -0.00000 2.65296 R43 2.69255 0.00000 0.00000 0.00000 0.00000 2.69255 R44 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R45 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R46 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.54865 -0.00000 0.00000 -0.00000 -0.00000 1.54865 A2 1.89280 -0.00000 -0.00001 -0.00000 -0.00001 1.89279 A3 1.78250 -0.00000 0.00000 -0.00000 -0.00000 1.78250 A4 1.77461 -0.00000 0.00000 -0.00000 -0.00000 1.77460 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10390 -0.00000 -0.00000 -0.00000 -0.00000 2.10390 A7 2.25554 -0.00000 -0.00000 -0.00000 -0.00000 2.25554 A8 1.95386 0.00000 0.00000 -0.00000 -0.00000 1.95386 A9 2.02221 0.00000 -0.00000 0.00000 0.00000 2.02221 A10 2.14671 -0.00000 -0.00000 -0.00000 -0.00000 2.14671 A11 2.11422 0.00000 0.00000 0.00000 0.00000 2.11423 A12 1.92974 -0.00000 -0.00000 0.00000 0.00000 1.92974 A13 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A14 2.13530 -0.00000 -0.00000 -0.00000 -0.00000 2.13530 A15 1.94555 0.00000 -0.00000 0.00000 0.00000 1.94555 A16 1.88116 -0.00000 -0.00000 0.00000 -0.00000 1.88116 A17 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A18 1.92698 0.00000 0.00000 -0.00000 0.00000 1.92699 A19 1.88558 0.00000 0.00000 0.00000 0.00000 1.88558 A20 1.91237 -0.00000 -0.00000 -0.00000 -0.00000 1.91237 A21 1.81950 0.00000 -0.00000 0.00000 0.00000 1.81950 A22 1.94098 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A23 1.95789 0.00000 -0.00001 0.00000 -0.00001 1.95788 A24 1.89857 0.00000 0.00000 0.00000 0.00001 1.89857 A25 1.93571 -0.00000 0.00000 -0.00000 -0.00000 1.93571 A26 1.90917 0.00000 0.00000 0.00000 0.00000 1.90917 A27 2.09030 0.00000 0.00000 0.00000 0.00001 2.09030 A28 2.11818 0.00000 0.00000 -0.00000 0.00000 2.11818 A29 2.06819 -0.00000 -0.00001 -0.00000 -0.00001 2.06818 A30 2.07994 0.00000 0.00000 -0.00000 0.00000 2.07994 A31 2.12417 -0.00000 0.00000 0.00000 0.00000 2.12418 A32 2.07748 -0.00000 -0.00001 -0.00000 -0.00001 2.07748 A33 2.06797 -0.00000 -0.00000 -0.00000 -0.00000 2.06797 A34 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A35 2.12725 0.00000 -0.00000 0.00000 -0.00000 2.12725 A36 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 A37 2.07439 -0.00000 -0.00000 0.00000 -0.00000 2.07439 A38 2.15259 0.00000 0.00000 -0.00000 0.00000 2.15259 A39 2.11599 -0.00000 -0.00000 -0.00000 -0.00000 2.11599 A40 2.06013 -0.00000 -0.00000 -0.00000 -0.00000 2.06013 A41 2.10376 -0.00000 -0.00000 0.00000 -0.00000 2.10376 A42 2.11753 0.00000 0.00000 0.00000 0.00001 2.11753 A43 2.23358 0.00000 0.00000 0.00000 0.00000 2.23358 A44 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 A45 2.00619 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A46 1.96646 0.00000 0.00000 0.00000 0.00000 1.96646 A47 2.18553 -0.00000 -0.00000 0.00000 -0.00000 2.18553 A48 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A49 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A50 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A51 2.23277 -0.00000 -0.00000 -0.00001 -0.00001 2.23277 A52 2.00410 -0.00000 -0.00000 0.00000 -0.00000 2.00410 A53 2.09685 -0.00000 0.00000 0.00000 0.00000 2.09685 A54 2.18222 0.00000 0.00000 -0.00000 -0.00000 2.18222 A55 2.12066 -0.00000 -0.00000 -0.00000 -0.00000 2.12066 A56 2.08585 0.00000 -0.00000 0.00000 0.00000 2.08586 A57 2.07667 0.00000 0.00000 0.00000 0.00000 2.07667 A58 2.10774 -0.00000 -0.00000 -0.00000 -0.00000 2.10774 A59 2.10269 0.00000 0.00000 -0.00000 -0.00000 2.10269 A60 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 A61 2.09094 0.00000 -0.00000 0.00000 0.00000 2.09094 A62 2.10142 -0.00000 -0.00000 -0.00000 -0.00000 2.10142 A63 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A64 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A65 2.09421 0.00000 -0.00000 -0.00000 -0.00000 2.09421 A66 2.09670 0.00000 -0.00000 0.00000 0.00000 2.09670 A67 2.09121 -0.00000 -0.00000 -0.00000 -0.00000 2.09121 A68 2.09009 -0.00000 -0.00000 0.00000 -0.00000 2.09009 A69 2.10188 0.00000 0.00000 0.00000 0.00000 2.10189 A70 2.10753 0.00000 -0.00000 -0.00000 -0.00000 2.10753 A71 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A72 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10053 A73 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14171 -0.00000 -0.00001 0.00000 -0.00001 3.14171 D1 -0.01429 -0.00000 -0.00001 0.00001 -0.00000 -0.01429 D2 3.07080 -0.00000 -0.00000 0.00000 0.00000 3.07080 D3 0.00509 0.00000 0.00001 -0.00001 -0.00000 0.00509 D4 3.13701 -0.00000 -0.00000 -0.00003 -0.00004 3.13697 D5 -2.98064 -0.00000 0.00003 0.00004 0.00007 -2.98057 D6 -0.93764 -0.00000 0.00003 0.00004 0.00007 -0.93757 D7 1.20683 0.00000 0.00003 0.00005 0.00007 1.20690 D8 0.00362 0.00000 0.00002 -0.00001 0.00001 0.00363 D9 3.13511 0.00000 -0.00000 0.00000 0.00000 3.13512 D10 -0.01236 -0.00000 -0.00001 -0.00001 -0.00002 -0.01238 D11 3.13307 -0.00000 -0.00001 0.00000 -0.00001 3.13307 D12 -0.01367 -0.00000 0.00001 -0.00002 -0.00001 -0.01368 D13 -3.03048 -0.00000 0.00001 -0.00001 -0.00000 -3.03049 D14 0.00623 0.00000 -0.00002 0.00002 0.00000 0.00623 D15 -3.12546 0.00000 0.00000 0.00001 0.00001 -3.12546 D16 0.01733 0.00000 0.00000 0.00002 0.00002 0.01735 D17 -3.12789 0.00000 -0.00000 0.00001 0.00001 -3.12788 D18 3.02010 0.00000 0.00000 0.00001 0.00001 3.02011 D19 -0.12512 0.00000 -0.00000 0.00000 -0.00000 -0.12513 D20 1.72184 -0.00000 -0.00001 -0.00001 -0.00001 1.72183 D21 -0.39541 -0.00000 -0.00001 -0.00001 -0.00001 -0.39543 D22 -2.47519 0.00000 -0.00000 -0.00001 -0.00001 -2.47520 D23 -1.26795 0.00000 -0.00001 0.00000 -0.00000 -1.26795 D24 2.89798 0.00000 -0.00001 0.00000 -0.00000 2.89798 D25 0.81820 0.00000 -0.00000 0.00001 0.00000 0.81821 D26 0.01972 0.00000 0.00001 -0.00000 0.00000 0.01973 D27 -3.06742 -0.00000 -0.00000 0.00000 0.00000 -3.06742 D28 -0.01616 0.00000 0.00000 -0.00001 -0.00001 -0.01616 D29 3.13181 0.00000 0.00000 0.00001 0.00001 3.13182 D30 1.18822 -0.00000 0.00001 -0.00000 0.00001 1.18822 D31 -0.88393 0.00000 0.00001 -0.00000 0.00001 -0.88393 D32 -2.98438 -0.00000 0.00000 -0.00000 -0.00000 -2.98438 D33 -3.00460 -0.00000 0.00000 -0.00000 0.00000 -3.00460 D34 1.20643 0.00000 0.00000 0.00000 0.00000 1.20643 D35 -0.89402 -0.00000 -0.00000 -0.00000 -0.00000 -0.89402 D36 -0.91365 -0.00000 0.00001 -0.00000 0.00000 -0.91365 D37 -2.98580 0.00000 0.00000 0.00000 0.00000 -2.98580 D38 1.19693 -0.00000 -0.00000 -0.00000 -0.00000 1.19693 D39 -0.08733 0.00000 -0.00001 -0.00001 -0.00002 -0.08735 D40 -3.10457 -0.00000 -0.00001 -0.00001 -0.00002 -3.10459 D41 1.90684 0.00000 -0.00001 -0.00000 -0.00002 1.90682 D42 -1.11040 -0.00000 -0.00001 -0.00000 -0.00002 -1.11042 D43 -2.25957 -0.00000 -0.00001 -0.00001 -0.00001 -2.25958 D44 1.00638 -0.00000 -0.00000 -0.00001 -0.00001 1.00636 D45 0.20975 0.00000 -0.00002 -0.00000 -0.00002 0.20973 D46 -2.95506 0.00000 -0.00002 -0.00001 -0.00003 -2.95509 D47 -1.81697 0.00000 -0.00001 -0.00000 -0.00001 -1.81698 D48 1.30141 0.00000 -0.00001 -0.00001 -0.00002 1.30139 D49 2.37208 0.00000 -0.00002 -0.00000 -0.00002 2.37206 D50 -0.79273 -0.00000 -0.00002 -0.00001 -0.00003 -0.79276 D51 -3.03835 -0.00000 -0.00001 -0.00000 -0.00001 -3.03836 D52 0.04213 0.00000 -0.00000 -0.00000 -0.00000 0.04213 D53 -0.01756 0.00000 -0.00001 -0.00000 -0.00001 -0.01757 D54 3.06291 0.00000 -0.00000 0.00000 -0.00000 3.06291 D55 -0.00943 -0.00000 0.00001 0.00001 0.00002 -0.00941 D56 3.06862 0.00000 0.00001 0.00001 0.00002 3.06864 D57 -3.02820 -0.00000 0.00001 0.00000 0.00002 -3.02818 D58 0.04985 -0.00000 0.00001 0.00001 0.00001 0.04987 D59 -3.13810 -0.00000 -0.00000 -0.00001 -0.00001 -3.13810 D60 -0.03890 -0.00000 -0.00000 -0.00000 -0.00000 -0.03891 D61 0.06296 -0.00000 -0.00001 -0.00001 -0.00001 0.06295 D62 -3.12103 -0.00000 -0.00001 -0.00001 -0.00001 -3.12104 D63 -3.12170 0.00000 0.00001 0.00001 0.00001 -3.12168 D64 0.06251 0.00000 0.00001 0.00001 0.00002 0.06253 D65 0.06275 0.00000 0.00001 0.00000 0.00001 0.06276 D66 -3.03623 0.00000 0.00001 0.00000 0.00001 -3.03621 D67 -0.03015 0.00000 -0.00000 0.00000 -0.00000 -0.03016 D68 3.06676 -0.00000 -0.00001 -0.00000 -0.00001 3.06675 D69 3.05075 0.00000 -0.00001 -0.00000 -0.00001 3.05074 D70 -0.02572 -0.00000 -0.00000 -0.00001 -0.00001 -0.02573 D71 0.03577 -0.00000 -0.00001 -0.00001 -0.00002 0.03574 D72 3.11586 -0.00000 -0.00000 -0.00002 -0.00002 3.11584 D73 -3.08302 -0.00000 -0.00001 -0.00001 -0.00002 -3.08304 D74 -0.00293 -0.00000 -0.00000 -0.00001 -0.00001 -0.00295 D75 0.00502 -0.00000 -0.00001 0.00002 0.00000 0.00502 D76 3.13988 -0.00000 -0.00001 -0.00000 -0.00001 3.13987 D77 -3.12598 0.00000 0.00001 0.00003 0.00004 -3.12594 D78 0.00888 0.00000 0.00001 0.00002 0.00002 0.00891 D79 -3.09252 0.00000 0.00004 0.00027 0.00031 -3.09221 D80 0.04653 0.00000 0.00004 0.00026 0.00030 0.04683 D81 0.05614 -0.00000 0.00003 0.00029 0.00032 0.05646 D82 -3.08800 0.00000 0.00003 0.00028 0.00032 -3.08768 D83 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14072 D84 0.00429 -0.00000 0.00000 0.00002 0.00002 0.00431 D85 0.00166 -0.00000 0.00000 0.00000 0.00001 0.00166 D86 -3.13477 -0.00000 0.00000 0.00003 0.00003 -3.13475 D87 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D88 0.00102 -0.00000 0.00000 -0.00000 0.00000 0.00102 D89 -0.00165 0.00000 -0.00000 -0.00001 -0.00001 -0.00166 D90 3.14013 0.00000 -0.00000 -0.00000 -0.00000 3.14012 D91 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14034 0.00000 0.00000 0.00001 0.00001 -3.14034 D93 3.13584 0.00000 -0.00000 -0.00002 -0.00003 3.13581 D94 -0.00383 0.00000 -0.00000 -0.00002 -0.00002 -0.00384 D95 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D96 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D97 3.13935 0.00000 -0.00000 -0.00001 -0.00001 3.13934 D98 -0.00094 0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D99 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D100 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D101 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D102 -0.00091 -0.00000 -0.00000 -0.00001 -0.00001 -0.00092 D103 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 D104 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D105 -3.14099 -0.00000 0.00000 0.00001 0.00001 -3.14098 D106 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001016 0.000006 NO RMS Displacement 0.000167 0.000004 NO Predicted change in Energy=-3.988195D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184820 5.354835 7.777400 2 9 0 0.038802 7.364748 1.077216 3 9 0 2.835455 10.169019 4.824973 4 8 0 2.573633 5.935293 5.054349 5 1 0 1.623295 5.757247 5.053264 6 7 0 4.937311 6.173759 1.641441 7 7 0 4.792276 8.217895 2.631703 8 7 0 4.642567 7.222684 3.549072 9 7 0 1.778290 7.734855 8.788967 10 7 0 0.069407 9.103460 16.076041 11 6 0 4.969222 7.528280 1.514394 12 6 0 4.719685 6.021310 2.936131 13 6 0 4.285629 7.530046 4.912495 14 6 0 2.767558 7.335499 5.159297 15 6 0 1.976000 8.100128 4.051294 16 6 0 1.293665 7.382882 3.066904 17 6 0 0.697998 8.071182 2.018470 18 6 0 0.722075 9.465844 1.943297 19 6 0 1.426128 10.148366 2.910308 20 6 0 2.051647 9.487437 3.931671 21 6 0 2.378700 7.854127 6.485777 22 6 0 2.094118 7.134408 7.629532 23 6 0 1.811169 5.509995 9.420823 24 6 0 1.630173 6.849334 9.789303 25 6 0 1.296155 7.312787 11.138916 26 6 0 1.192431 6.419936 12.215849 27 6 0 0.876959 6.874698 13.485000 28 6 0 0.658464 8.244067 13.700957 29 6 0 0.761043 9.146068 12.630086 30 6 0 1.076959 8.680163 11.365728 31 6 0 0.334774 8.716554 15.005616 32 1 0 5.136983 8.027362 0.569956 33 1 0 4.614997 5.090330 3.473960 34 1 0 1.263934 6.300108 3.069067 35 1 0 0.155983 9.959335 1.155136 36 1 0 2.324197 8.931870 6.597901 37 1 0 1.729491 4.631515 10.046410 38 1 0 1.363291 5.358301 12.069074 39 1 0 0.799430 6.179388 14.313594 40 1 0 0.592116 10.204048 12.799365 41 1 0 1.158873 9.369310 10.532408 42 1 0 4.572573 8.561915 5.106705 43 1 0 4.826723 6.865609 5.591150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316939 0.000000 3 F 5.684762 5.452603 0.000000 4 O 2.811248 4.928113 4.248011 0.000000 5 H 2.810367 4.572049 4.580958 0.966874 0.000000 6 N 6.774720 5.072691 5.524018 4.158339 4.774591 7 N 6.440041 5.073441 3.527954 4.000232 4.686276 8 N 5.235279 5.227323 3.684354 2.864214 3.677786 9 N 2.617829 7.914158 4.770325 4.221181 4.229709 10 N 9.348508 15.099298 11.634989 11.738234 11.623826 11 C 7.190410 4.952465 4.741981 4.561549 5.182218 12 C 5.505236 5.212586 4.931687 3.016585 3.760268 13 C 4.165648 5.724703 3.012447 2.343990 3.201665 14 C 3.334228 4.910229 2.853982 1.417462 1.952296 15 C 4.632937 3.624729 2.370137 2.459634 2.572438 16 C 5.205373 2.352417 3.637372 2.771962 2.587851 17 C 6.538689 1.348906 4.104400 4.158917 3.926887 18 C 7.285381 2.373092 3.642099 5.056848 4.923188 19 C 6.873291 3.610184 2.377513 4.864531 4.890098 20 C 5.646748 4.087207 1.369999 3.761729 3.918644 21 C 2.819989 5.913302 2.885415 2.401856 2.649460 22 C 1.788007 6.870970 4.198095 2.880865 2.958954 23 C 1.692492 8.729099 6.624009 4.452901 4.378585 24 C 2.566888 8.871221 6.092421 4.913795 4.860326 25 C 3.990375 10.140091 7.098830 6.367998 6.289824 26 C 4.671092 11.238001 8.448680 7.309561 7.206068 27 C 6.049560 12.445712 9.470181 8.650841 8.538143 28 C 6.765054 12.669491 9.339584 9.152166 9.049739 29 C 6.320534 11.711684 8.140603 8.425340 8.344808 30 C 5.016100 10.424086 6.934730 7.043285 6.977760 31 C 8.183577 13.996974 10.583409 10.572399 10.462652 32 H 8.234374 5.166025 5.290453 5.572907 6.131841 33 H 4.949275 5.644370 5.548431 2.716387 3.448081 34 H 4.889782 2.569412 4.530050 2.406189 2.088270 35 H 8.316969 2.598401 4.548762 6.102607 5.916582 36 H 3.769061 6.177124 2.221531 3.379977 3.599361 37 H 2.424649 9.527614 7.690937 5.228105 5.119576 38 H 4.369599 11.251713 8.819710 7.141724 7.031953 39 H 6.732089 13.311098 10.492687 9.430853 9.306485 40 H 7.160427 12.073796 8.284004 9.062779 8.991076 41 H 4.975806 9.730030 6.002107 6.618395 6.579036 42 H 4.808258 6.182643 2.383219 3.301159 4.070291 43 H 3.747236 6.599161 3.932517 2.496008 3.432163 6 7 8 9 10 6 N 0.000000 7 N 2.275994 0.000000 8 N 2.196855 1.361772 0.000000 9 N 7.968913 6.872360 5.993572 0.000000 10 N 15.512489 14.277252 13.467593 7.608863 0.000000 11 C 1.360841 1.324861 2.083268 7.946328 15.444446 12 C 1.321675 2.218768 1.350904 6.770800 14.275222 13 C 3.600556 2.435537 1.442498 4.621226 12.036482 14 C 4.293342 3.356611 2.474108 3.783205 11.383365 15 C 4.276406 3.156028 2.851791 4.755845 12.216232 16 C 4.095128 3.623109 3.387225 5.753326 13.179410 17 C 4.659844 4.142547 4.315359 6.864385 14.109430 18 C 5.356973 4.312519 4.793802 7.139686 14.152446 19 C 5.453066 3.890409 4.394669 6.364565 13.276635 20 C 4.955066 3.288267 3.462421 5.171034 12.311070 21 C 5.730421 4.561969 3.761390 2.383150 9.943180 22 C 6.698047 5.782067 4.811709 1.343344 8.906185 23 C 8.410240 7.893787 6.739999 2.313076 7.761356 24 C 8.819366 7.943745 6.939337 1.344157 6.858582 25 C 10.235108 9.242010 8.295320 2.435745 5.393202 26 C 11.220643 10.394584 9.362738 3.716955 4.833588 27 C 12.539843 11.615848 10.631254 4.858497 3.511840 28 C 12.962509 11.815983 10.953405 5.063689 2.593563 29 C 12.125435 10.820351 10.061335 4.216694 3.514936 30 C 10.758538 9.502656 8.714237 2.832873 4.835430 31 C 14.361418 13.161751 12.330496 6.457104 1.168728 32 H 2.150301 2.099030 3.125234 8.883610 16.348608 33 H 2.153098 3.243838 2.133855 6.579493 13.984994 34 H 3.943067 4.039602 3.535068 5.919486 13.359156 35 H 6.117857 5.167985 5.774913 8.115145 14.945682 36 H 6.245161 4.725664 4.194224 2.555705 9.744160 37 H 9.127548 8.787528 7.577306 3.348770 7.688344 38 H 11.053241 10.440268 9.317727 4.071773 5.635258 39 H 13.330625 12.512589 11.477504 5.822297 3.491325 40 H 12.634208 11.178886 10.529132 4.856667 3.495872 41 H 10.175335 8.772030 8.093894 2.468746 5.655924 42 H 4.224261 2.508436 2.055398 4.695860 11.870051 43 H 4.011371 3.253950 2.081226 4.502729 11.729150 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524026 0.000000 14 C 4.262605 3.237339 1.550258 0.000000 15 C 3.965128 3.618409 2.530029 1.561696 0.000000 16 C 3.992636 3.688983 3.518482 2.559827 1.396083 17 C 4.334996 4.606305 4.641046 3.832637 2.401354 18 C 4.687896 5.369490 5.026168 4.366352 2.807340 19 C 4.622439 5.280225 4.363610 3.843124 2.408212 20 C 4.265415 4.485930 3.127950 2.578843 1.394510 21 C 5.615303 4.630272 2.493315 1.476393 2.479797 22 C 6.768772 5.491867 3.513053 2.568272 3.708148 23 C 8.749765 7.125458 5.525267 4.733682 5.963875 24 C 8.948985 7.562849 5.594468 4.792385 5.882928 25 C 10.303848 8.981879 6.910316 6.158034 7.163553 26 C 11.402355 9.935471 8.008694 7.287949 8.372394 27 C 12.667643 11.259372 9.248586 8.550089 9.576240 28 C 12.946323 11.718176 9.534318 8.844983 9.740258 29 C 11.995191 10.927385 8.636865 7.944618 8.727302 30 C 10.654826 9.560181 7.298120 6.571608 7.392271 31 C 14.314439 13.121138 10.903584 10.236002 11.093727 32 H 1.081291 3.130042 4.453064 5.211037 4.702852 33 H 3.147852 1.080252 2.851330 3.360681 4.044318 34 H 4.201734 3.469527 3.747214 2.775244 2.170686 35 H 5.404291 6.285488 6.088774 5.453269 3.893179 36 H 5.899853 5.255310 2.941584 2.194208 2.701526 37 H 9.575092 7.837657 6.425917 5.680932 6.930618 38 H 11.362782 9.752724 8.029518 7.322998 8.495754 39 H 13.528717 12.034951 10.117239 9.434578 10.506587 40 H 12.396344 11.481094 9.110161 8.445813 9.103316 41 H 9.961562 9.032824 6.689015 5.966119 6.654575 42 H 3.759046 3.344803 1.088489 2.182875 2.840657 43 H 4.132721 2.788087 1.093084 2.155796 3.467249 16 17 18 19 20 16 C 0.000000 17 C 1.388449 0.000000 18 C 2.434736 1.396894 0.000000 19 C 2.773079 2.374920 1.377185 0.000000 20 C 2.398230 2.738336 2.392040 1.367948 0.000000 21 C 3.617744 4.777940 5.096682 4.353723 3.049283 22 C 4.638971 5.857535 6.296933 5.639258 4.383233 23 C 6.644382 7.911616 8.529259 8.003096 6.782969 24 C 6.751931 7.921345 8.320491 7.631895 6.438096 25 C 8.072317 9.171450 9.461745 8.704446 7.565993 26 C 9.200039 10.342031 10.724929 10.027406 8.875551 27 C 10.438804 11.530174 11.830001 11.083437 9.973585 28 C 10.687760 11.683833 11.821140 10.984250 9.946149 29 C 9.738941 10.666103 10.691643 9.793928 8.800263 30 C 8.402404 9.374738 9.461788 8.589043 7.541016 31 C 12.051183 13.008243 13.089523 12.228557 11.232728 32 H 4.628303 4.669550 4.842180 4.873023 4.790850 33 H 4.056197 5.132915 6.053338 6.005857 5.110266 34 H 1.083185 2.135589 3.403360 3.854945 3.394649 35 H 3.404010 2.145751 1.088665 2.174772 3.394904 36 H 3.991153 4.935230 4.951491 3.985565 2.737101 37 H 7.514884 8.794493 9.489260 9.025055 7.814973 38 H 9.227289 10.431538 10.945978 10.335941 9.151008 39 H 11.321692 12.440227 12.799649 12.090511 10.967933 40 H 10.157359 10.990361 10.881913 9.924319 9.015529 41 H 7.726437 8.624656 8.600752 7.666470 6.661887 42 H 4.037592 4.978991 5.064640 4.152240 2.931274 43 H 4.372859 5.591407 6.075870 5.433917 4.162800 21 22 23 24 25 21 C 0.000000 22 C 1.380999 0.000000 23 C 3.798887 2.434645 0.000000 24 C 3.533155 2.227358 1.400844 0.000000 25 C 4.807978 3.603379 2.543057 1.465542 0.000000 26 C 6.024770 4.728404 3.003830 2.502823 1.402756 27 C 7.225208 5.986269 4.387789 3.771756 2.423171 28 C 7.427657 6.336769 5.208015 4.265036 2.799640 29 C 6.483707 5.552423 4.962173 3.755053 2.422984 30 C 5.117694 4.169308 3.791000 2.478527 1.403285 31 C 8.803923 7.746295 6.606941 5.689858 4.224474 32 H 6.529554 7.739122 9.784479 9.933873 11.267897 33 H 4.659468 5.272748 6.588077 7.203251 8.643239 34 H 3.915557 4.709894 6.424060 6.752581 8.133204 35 H 6.147203 7.324916 9.531938 9.294848 10.391346 36 H 1.084929 2.085202 4.465569 3.873457 4.929413 37 H 4.846113 3.498388 1.081554 2.234880 2.927554 38 H 6.199469 4.837168 2.690138 2.737108 2.165576 39 H 8.159262 6.874952 5.040923 4.648459 3.407332 40 H 6.969606 6.197247 5.910564 4.625164 3.407661 41 H 4.489875 3.781026 4.068835 2.669196 2.148484 42 H 2.686240 3.813814 5.962481 5.789420 6.977307 43 H 2.787533 3.419705 5.059412 5.276616 6.591099 26 27 28 29 30 26 C 0.000000 27 C 1.384585 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790964 2.429699 1.403884 0.000000 30 C 2.417574 2.791239 2.412180 1.384006 0.000000 31 C 3.713870 2.449219 1.424835 2.451393 3.714962 32 H 12.400408 13.648253 13.875420 12.878164 11.552430 33 H 9.481689 10.834104 11.410157 10.730174 9.364007 34 H 9.147846 10.438944 10.825093 9.988267 8.633319 35 H 11.659371 12.730292 12.672500 11.519635 10.331538 36 H 6.257159 7.332024 7.328106 6.235109 4.934687 37 H 2.862403 4.193159 5.249128 5.290980 4.307894 38 H 1.085268 2.130920 3.389317 3.876160 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875669 40 H 3.875613 3.411130 2.158425 1.084673 2.147700 41 H 3.396160 3.875611 3.399453 2.146709 1.084461 42 H 8.158024 9.311288 9.448939 8.454009 7.169985 43 H 7.569235 8.826867 9.221903 8.442563 7.120329 31 32 33 34 35 31 C 0.000000 32 H 15.229067 0.000000 33 H 12.823763 4.163156 0.000000 34 H 12.214079 4.922344 3.585683 0.000000 35 H 13.907274 5.374506 6.997640 4.275586 0.000000 36 H 8.642559 6.713123 5.455658 4.528023 5.948154 37 H 6.574687 10.627604 7.192618 7.189176 10.484100 38 H 4.578099 12.393320 9.193552 9.049696 11.905510 39 H 2.670583 14.529864 11.543061 11.254764 13.705730 40 H 2.673277 13.226951 11.370878 10.505750 11.654963 41 H 4.595086 10.810950 8.948528 8.070470 9.449188 42 H 10.768997 4.602869 3.836608 4.496090 6.088838 43 H 10.594138 5.163170 2.771090 4.401608 7.145990 36 37 38 39 40 36 H 0.000000 37 H 5.544271 0.000000 38 H 6.605110 2.180251 0.000000 39 H 8.332646 4.633550 2.455604 0.000000 40 H 6.563284 6.318664 4.960777 4.305086 0.000000 41 H 4.126703 4.796718 4.300154 4.960057 2.481349 42 H 2.723183 6.923283 8.308864 10.231317 8.815762 43 H 3.397884 5.867994 7.498722 9.631771 9.001968 41 42 43 41 H 0.000000 42 H 6.460921 0.000000 43 H 6.643619 1.782340 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): 0.3452728 0.0570151 0.0542867 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 2809.5645638781 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= -0.000275 0.000139 -0.000067 Rot= 1.000000 -0.000002 0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3395. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3311 1779. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3395. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3250 1126. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 -0.000000133 0.000000235 0.000000479 2 9 0.000001646 -0.000001740 -0.000000657 3 9 0.000000379 -0.000000448 -0.000000484 4 8 0.000000428 -0.000000245 -0.000000251 5 1 0.000000735 -0.000000624 0.000001034 6 7 0.000000211 -0.000001412 0.000001168 7 7 0.000002315 -0.000001450 0.000000782 8 7 -0.000000265 -0.000000989 0.000001142 9 7 -0.000001134 0.000000463 -0.000000434 10 7 -0.000002896 0.000002758 -0.000001126 11 6 0.000002398 -0.000001688 0.000000661 12 6 0.000002932 -0.000001495 0.000001541 13 6 0.000000975 -0.000000439 0.000000906 14 6 0.000000030 -0.000001389 0.000000778 15 6 0.000001294 -0.000000095 -0.000000786 16 6 0.000000627 -0.000001552 -0.000000271 17 6 0.000002057 -0.000001362 -0.000000417 18 6 0.000001445 -0.000001136 -0.000001061 19 6 0.000001209 -0.000001564 -0.000001001 20 6 0.000001668 -0.000000778 -0.000000674 21 6 0.000000195 0.000000018 0.000000137 22 6 0.000000064 0.000000358 -0.000000087 23 6 -0.000000951 0.000000685 0.000000997 24 6 -0.000000793 0.000000735 -0.000000094 25 6 -0.000001331 0.000001178 -0.000000112 26 6 -0.000002199 0.000001521 0.000000209 27 6 -0.000002144 0.000001784 -0.000000277 28 6 -0.000002191 0.000002134 -0.000000602 29 6 -0.000001858 0.000001708 -0.000000984 30 6 -0.000001114 0.000001730 -0.000000486 31 6 -0.000002860 0.000002381 -0.000001073 32 1 0.000002025 -0.000001954 0.000000922 33 1 0.000001175 -0.000000985 0.000001470 34 1 0.000001383 -0.000000958 0.000000093 35 1 0.000002270 -0.000001649 -0.000001406 36 1 -0.000000127 -0.000000268 -0.000000422 37 1 -0.000000877 0.000001006 0.000000759 38 1 -0.000001904 0.000001580 0.000000346 39 1 -0.000002466 0.000002250 -0.000000096 40 1 -0.000001864 0.000001722 -0.000001325 41 1 -0.000001174 0.000001011 -0.000000778 42 1 0.000000378 -0.000000682 0.000000465 43 1 0.000000440 -0.000000354 0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002932 RMS 0.000001280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000824 RMS 0.000000184 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 4.38D-10 DEPred=-3.99D-10 R=-1.10D+00 Trust test=-1.10D+00 RLast= 6.50D-04 DXMaxT set to 1.77D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00477 0.00626 0.00967 0.01125 Eigenvalues --- 0.01275 0.01533 0.01569 0.01666 0.01797 Eigenvalues --- 0.01806 0.01829 0.01998 0.02041 0.02047 Eigenvalues --- 0.02085 0.02119 0.02127 0.02142 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02228 Eigenvalues --- 0.02267 0.02279 0.02333 0.02444 0.02464 Eigenvalues --- 0.02472 0.02749 0.03569 0.04546 0.05154 Eigenvalues --- 0.05532 0.06303 0.06984 0.07056 0.07525 Eigenvalues --- 0.08430 0.08453 0.09299 0.12718 0.13978 Eigenvalues --- 0.15644 0.15773 0.15858 0.15983 0.16000 Eigenvalues --- 0.16005 0.16006 0.16011 0.16037 0.16174 Eigenvalues --- 0.16433 0.17466 0.20400 0.21980 0.22133 Eigenvalues --- 0.22892 0.22973 0.23381 0.23663 0.23808 Eigenvalues --- 0.24001 0.24349 0.24778 0.24926 0.24996 Eigenvalues --- 0.25007 0.25118 0.25598 0.26060 0.26156 Eigenvalues --- 0.26333 0.29939 0.32200 0.33293 0.34126 Eigenvalues --- 0.34253 0.34696 0.34851 0.35030 0.35064 Eigenvalues --- 0.35141 0.35182 0.35287 0.35472 0.35618 Eigenvalues --- 0.35811 0.36206 0.37120 0.37923 0.39880 Eigenvalues --- 0.40314 0.41455 0.41497 0.41826 0.42299 Eigenvalues --- 0.43519 0.44255 0.44702 0.45128 0.45310 Eigenvalues --- 0.46136 0.46303 0.46659 0.46804 0.48972 Eigenvalues --- 0.49080 0.50904 0.51150 0.51589 0.52261 Eigenvalues --- 0.53140 0.54265 0.54739 0.54932 0.56024 Eigenvalues --- 0.59003 0.65451 1.22477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.87120554D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01663 0.98337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015618 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 3.37884 0.00000 0.00000 0.00000 0.00000 3.37885 R2 3.19835 0.00000 0.00000 -0.00000 0.00000 3.19835 R3 2.54906 0.00000 0.00000 -0.00000 0.00000 2.54906 R4 2.58892 -0.00000 -0.00000 0.00000 0.00000 2.58892 R5 1.82713 -0.00000 -0.00000 0.00000 -0.00000 1.82713 R6 2.67862 -0.00000 -0.00001 0.00000 -0.00000 2.67861 R7 2.57162 -0.00000 -0.00000 0.00000 -0.00000 2.57162 R8 2.49760 0.00000 -0.00000 0.00000 -0.00000 2.49760 R9 2.57338 0.00000 -0.00000 0.00000 -0.00000 2.57338 R10 2.50363 0.00000 0.00000 -0.00000 0.00000 2.50363 R11 2.55284 0.00000 0.00000 -0.00000 0.00000 2.55284 R12 2.72593 0.00000 -0.00000 0.00000 -0.00000 2.72593 R13 2.53855 0.00000 -0.00000 -0.00000 -0.00000 2.53855 R14 2.54009 0.00000 0.00000 0.00000 0.00000 2.54009 R15 2.20858 -0.00000 0.00000 -0.00000 0.00000 2.20858 R16 2.04334 -0.00000 -0.00000 0.00000 -0.00000 2.04334 R17 2.04138 -0.00000 -0.00000 0.00000 -0.00000 2.04138 R18 2.92956 0.00000 0.00000 0.00000 0.00000 2.92957 R19 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05694 R20 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R21 2.95118 0.00000 0.00001 -0.00001 0.00001 2.95118 R22 2.78998 0.00000 -0.00000 -0.00000 -0.00000 2.78998 R23 2.63821 0.00000 -0.00000 0.00000 -0.00000 2.63821 R24 2.63524 0.00000 -0.00000 0.00000 -0.00000 2.63524 R25 2.62379 -0.00000 -0.00000 -0.00000 -0.00000 2.62379 R26 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R27 2.63975 0.00000 0.00000 -0.00000 0.00000 2.63975 R28 2.60250 -0.00000 -0.00000 0.00000 -0.00000 2.60250 R29 2.05728 -0.00000 -0.00000 0.00000 -0.00000 2.05728 R30 2.58505 -0.00000 -0.00000 -0.00000 -0.00000 2.58505 R31 2.60971 -0.00000 0.00000 0.00000 0.00000 2.60971 R32 2.05022 -0.00000 -0.00000 0.00000 -0.00000 2.05022 R33 2.64721 -0.00000 -0.00000 0.00000 -0.00000 2.64721 R34 2.04384 -0.00000 -0.00000 0.00000 -0.00000 2.04384 R35 2.76947 0.00000 0.00000 -0.00000 0.00000 2.76947 R36 2.65082 0.00000 0.00000 -0.00000 0.00000 2.65083 R37 2.65182 0.00000 0.00000 -0.00000 0.00000 2.65182 R38 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R39 2.05086 -0.00000 -0.00000 0.00000 -0.00000 2.05086 R40 2.65205 0.00000 0.00000 -0.00000 0.00000 2.65205 R41 2.04932 -0.00000 -0.00000 0.00000 -0.00000 2.04932 R42 2.65296 0.00000 0.00000 -0.00000 0.00000 2.65296 R43 2.69255 -0.00000 -0.00000 0.00000 -0.00000 2.69255 R44 2.61539 -0.00000 -0.00000 0.00000 -0.00000 2.61539 R45 2.04973 -0.00000 -0.00000 0.00000 -0.00000 2.04973 R46 2.04933 -0.00000 -0.00000 0.00000 -0.00000 2.04933 A1 1.54865 0.00000 0.00000 -0.00000 0.00000 1.54865 A2 1.89279 0.00000 0.00001 -0.00000 0.00000 1.89279 A3 1.78250 0.00000 0.00000 -0.00000 0.00000 1.78250 A4 1.77460 0.00000 0.00000 -0.00000 0.00000 1.77461 A5 1.91558 -0.00000 -0.00000 0.00000 -0.00000 1.91558 A6 2.10390 0.00000 0.00000 -0.00000 -0.00000 2.10390 A7 2.25554 0.00000 0.00000 0.00000 0.00000 2.25554 A8 1.95386 0.00000 0.00000 0.00000 0.00000 1.95386 A9 2.02221 -0.00000 -0.00000 0.00000 -0.00000 2.02221 A10 2.14671 0.00000 0.00000 -0.00000 0.00000 2.14671 A11 2.11423 0.00000 -0.00000 0.00000 -0.00000 2.11422 A12 1.92974 0.00000 -0.00000 -0.00000 -0.00000 1.92974 A13 2.21814 -0.00000 -0.00000 0.00000 -0.00000 2.21814 A14 2.13530 0.00000 0.00000 -0.00000 0.00000 2.13530 A15 1.94555 0.00000 -0.00000 -0.00000 -0.00000 1.94555 A16 1.88116 0.00000 0.00000 -0.00000 -0.00000 1.88116 A17 1.91221 -0.00000 0.00000 0.00000 0.00000 1.91221 A18 1.92699 -0.00000 -0.00000 -0.00000 -0.00000 1.92698 A19 1.88558 -0.00000 -0.00000 0.00000 -0.00000 1.88558 A20 1.91237 0.00000 0.00000 -0.00000 0.00000 1.91237 A21 1.81950 0.00000 -0.00000 -0.00000 -0.00000 1.81950 A22 1.94097 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.10269 A60 2.07274 0.00000 -0.00000 0.00000 -0.00000 2.07274 A61 2.09094 -0.00000 -0.00000 0.00000 0.00000 2.09094 A62 2.10142 -0.00000 0.00000 -0.00000 0.00000 2.10142 A63 2.09083 0.00000 -0.00000 0.00000 -0.00000 2.09083 A64 2.09228 0.00000 -0.00000 0.00000 -0.00000 2.09228 A65 2.09421 -0.00000 0.00000 -0.00000 0.00000 2.09421 A66 2.09670 -0.00000 -0.00000 0.00000 -0.00000 2.09670 A67 2.09121 0.00000 0.00000 -0.00000 0.00000 2.09121 A68 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10189 -0.00000 -0.00000 0.00000 -0.00000 2.10189 A70 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A71 2.07512 -0.00000 -0.00000 0.00000 -0.00000 2.07512 A72 2.10053 0.00000 0.00000 -0.00000 0.00000 2.10054 A73 3.14098 -0.00000 0.00000 -0.00000 0.00000 3.14098 A74 3.14171 0.00000 0.00001 -0.00000 0.00000 3.14171 D1 -0.01429 0.00000 0.00000 -0.00000 0.00000 -0.01429 D2 3.07080 0.00000 -0.00000 0.00000 0.00000 3.07080 D3 0.00509 -0.00000 0.00000 0.00000 0.00000 0.00509 D4 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-3.10459 0.00000 0.00002 -0.00000 0.00002 -3.10457 D41 1.90682 0.00000 0.00002 0.00000 0.00002 1.90684 D42 -1.11042 0.00000 0.00002 -0.00000 0.00001 -1.11040 D43 -2.25958 0.00000 0.00001 0.00000 0.00001 -2.25957 D44 1.00636 -0.00000 0.00001 -0.00000 0.00001 1.00637 D45 0.20973 0.00000 0.00002 0.00002 0.00004 0.20977 D46 -2.95509 0.00000 0.00003 0.00002 0.00004 -2.95504 D47 -1.81698 0.00000 0.00001 0.00003 0.00004 -1.81694 D48 1.30139 0.00000 0.00002 0.00002 0.00004 1.30143 D49 2.37206 0.00000 0.00002 0.00003 0.00005 2.37210 D50 -0.79276 0.00000 0.00003 0.00002 0.00005 -0.79272 D51 -3.03836 0.00000 0.00001 -0.00000 0.00001 -3.03835 D52 0.04213 -0.00000 0.00000 0.00000 0.00000 0.04213 D53 -0.01757 0.00000 0.00001 0.00000 0.00001 -0.01756 D54 3.06291 0.00000 0.00000 0.00001 0.00001 3.06292 D55 -0.00941 -0.00000 -0.00002 -0.00000 -0.00002 -0.00943 D56 3.06864 -0.00000 -0.00001 0.00000 -0.00001 3.06862 D57 -3.02818 -0.00000 -0.00002 -0.00000 -0.00002 -3.02821 D58 0.04987 -0.00000 -0.00001 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3.13988 D77 -3.12594 -0.00000 -0.00004 0.00000 -0.00004 -3.12598 D78 0.00891 -0.00000 -0.00002 0.00000 -0.00002 0.00888 D79 -3.09221 -0.00000 -0.00030 0.00000 -0.00030 -3.09251 D80 0.04683 -0.00000 -0.00030 0.00000 -0.00029 0.04654 D81 0.05646 -0.00000 -0.00032 0.00000 -0.00031 0.05615 D82 -3.08768 -0.00000 -0.00031 0.00000 -0.00031 -3.08799 D83 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 D84 0.00431 -0.00000 -0.00002 -0.00000 -0.00002 0.00428 D85 0.00166 -0.00000 -0.00001 -0.00000 -0.00001 0.00165 D86 -3.13475 -0.00000 -0.00003 -0.00000 -0.00003 -3.13478 D87 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D88 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D89 -0.00166 0.00000 0.00001 0.00000 0.00001 -0.00165 D90 3.14012 0.00000 0.00000 0.00000 0.00001 3.14013 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14034 -0.00000 -0.00001 0.00000 -0.00001 -3.14034 D93 3.13581 0.00000 0.00003 0.00000 0.00003 3.13584 D94 -0.00384 0.00000 0.00002 0.00000 0.00002 -0.00383 D95 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D97 3.13934 0.00000 0.00001 0.00000 0.00001 3.13935 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D100 -3.14120 0.00000 0.00000 -0.00000 0.00000 -3.14120 D101 3.14061 0.00000 0.00000 -0.00000 0.00000 3.14061 D102 -0.00092 0.00000 0.00001 -0.00000 0.00001 -0.00091 D103 0.00067 -0.00000 -0.00000 -0.00000 -0.00000 0.00067 D104 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D105 -3.14098 -0.00000 -0.00001 -0.00000 -0.00001 -3.14099 D106 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000923 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-4.896177D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184976 5.354837 7.777432 2 9 0 0.038791 7.364653 1.077203 3 9 0 2.835350 10.169031 4.824956 4 8 0 2.573661 5.935293 5.054345 5 1 0 1.623330 5.757206 5.053330 6 7 0 4.937337 6.173816 1.641454 7 7 0 4.792263 8.217952 2.631711 8 7 0 4.642558 7.222741 3.549080 9 7 0 1.778262 7.734840 8.788963 10 7 0 0.069377 9.103472 16.076028 11 6 0 4.969231 7.528337 1.514405 12 6 0 4.719707 6.021366 2.936143 13 6 0 4.285602 7.530103 4.912498 14 6 0 2.767536 7.335504 5.159294 15 6 0 1.975963 8.100109 4.051279 16 6 0 1.293646 7.382837 3.066896 17 6 0 0.697973 8.071111 2.018449 18 6 0 0.722030 9.465773 1.943254 19 6 0 1.426061 10.148318 2.910265 20 6 0 2.051579 9.487418 3.931645 21 6 0 2.378652 7.854125 6.485768 22 6 0 2.094132 7.134400 7.629536 23 6 0 1.811317 5.509993 9.420855 24 6 0 1.630215 6.849323 9.789314 25 6 0 1.296177 7.312777 11.138923 26 6 0 1.192176 6.419898 12.215805 27 6 0 0.876691 6.874663 13.484951 28 6 0 0.658459 8.244068 13.700955 29 6 0 0.761313 9.146097 12.630135 30 6 0 1.077238 8.680187 11.365782 31 6 0 0.334754 8.716560 15.005608 32 1 0 5.136992 8.027420 0.569967 33 1 0 4.615030 5.090385 3.473972 34 1 0 1.263938 6.300063 3.069080 35 1 0 0.155946 9.959243 1.155075 36 1 0 2.324074 8.931865 6.597877 37 1 0 1.729741 4.631514 10.046458 38 1 0 1.362806 5.358231 12.068994 39 1 0 0.798943 6.179330 14.313504 40 1 0 0.592591 10.204105 12.799450 41 1 0 1.159361 9.369356 10.532501 42 1 0 4.572507 8.561984 5.106699 43 1 0 4.826715 6.865692 5.591165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317003 0.000000 3 F 5.684766 5.452608 0.000000 4 O 2.811265 4.928112 4.248015 0.000000 5 H 2.810352 4.572115 4.580976 0.966873 0.000000 6 N 6.774692 5.072694 5.524018 4.158327 4.774631 7 N 6.440017 5.073471 3.527966 4.000235 4.686325 8 N 5.235240 5.227331 3.684357 2.864207 3.677811 9 N 2.617828 7.914167 4.770333 4.221185 4.229657 10 N 9.348515 15.099311 11.634975 11.738241 11.623775 11 C 7.190389 4.952492 4.741989 4.561548 5.182273 12 C 5.505198 5.212586 4.931687 3.016571 3.760294 13 C 4.165604 5.724707 3.012447 2.343988 3.201670 14 C 3.334227 4.910230 2.853989 1.417460 1.952296 15 C 4.632971 3.624729 2.370139 2.459636 2.572480 16 C 5.205420 2.352418 3.637376 2.771962 2.587912 17 C 6.538746 1.348906 4.104404 4.158916 3.926951 18 C 7.285440 2.373092 3.642101 5.056848 4.923249 19 C 6.873335 3.610183 2.377513 4.864529 4.890144 20 C 5.646778 4.087210 1.369999 3.761730 3.918680 21 C 2.819991 5.913299 2.885422 2.401857 2.649426 22 C 1.788008 6.870991 4.198101 2.880871 2.958912 23 C 1.692494 8.729155 6.624014 4.452916 4.378554 24 C 2.566889 8.871250 6.092427 4.913805 4.860279 25 C 3.990378 10.140114 7.098832 6.368008 6.289775 26 C 4.671099 11.237941 8.448708 7.309573 7.205977 27 C 6.049567 12.445657 9.470201 8.650852 8.538057 28 C 6.765060 12.669509 9.339577 9.152175 9.049689 29 C 6.320538 11.711781 8.140568 8.425347 8.344797 30 C 5.016104 10.424195 6.934696 7.043292 6.977756 31 C 8.183583 13.996989 10.583398 10.572407 10.462602 32 H 8.234358 5.166062 5.290461 5.572908 6.131903 33 H 4.949229 5.644357 5.548428 2.716364 3.448085 34 H 4.889820 2.569418 4.530050 2.406181 2.088326 35 H 8.317038 2.598401 4.548763 6.102608 5.916648 36 H 3.769062 6.177095 2.221538 3.379974 3.599323 37 H 2.424647 9.527690 7.690938 5.228119 5.119554 38 H 4.369608 11.251587 8.819765 7.141741 7.031827 39 H 6.732096 13.310991 10.492722 9.430865 9.306376 40 H 7.160429 12.073949 8.283945 9.062783 8.991090 41 H 4.975807 9.730219 6.002040 6.618400 6.579073 42 H 4.808213 6.182638 2.383211 3.301156 4.070291 43 H 3.747164 6.599169 3.932513 2.496011 3.432154 6 7 8 9 10 6 N 0.000000 7 N 2.275993 0.000000 8 N 2.196855 1.361772 0.000000 9 N 7.968905 6.872362 5.993565 0.000000 10 N 15.512474 14.277236 13.467575 7.608861 0.000000 11 C 1.360840 1.324862 2.083268 7.946328 15.444433 12 C 1.321674 2.218768 1.350905 6.770790 14.275207 13 C 3.600556 2.435536 1.442498 4.621218 12.036463 14 C 4.293338 3.356622 2.474109 3.783204 11.383359 15 C 4.276400 3.156042 2.851790 4.755855 12.216235 16 C 4.095131 3.623137 3.387232 5.753331 13.179414 17 C 4.659835 4.142567 4.315358 6.864398 14.109445 18 C 5.356947 4.312520 4.793789 7.139712 14.152474 19 C 5.453037 3.890402 4.394650 6.364591 13.276657 20 C 4.955051 3.288270 3.462411 5.171052 12.311076 21 C 5.730418 4.561978 3.761390 2.383150 9.943174 22 C 6.698035 5.782063 4.811695 1.343344 8.906183 23 C 8.410217 7.893767 6.739969 2.313076 7.761364 24 C 8.819353 7.943738 6.939321 1.344158 6.858584 25 C 10.235096 9.242003 8.295305 2.435745 5.393203 26 C 11.220681 10.394637 9.362789 3.716963 4.833588 27 C 12.539875 11.615892 10.631296 4.858501 3.511841 28 C 12.962496 11.815972 10.953389 5.063688 2.593562 29 C 12.125376 10.820282 10.061259 4.216685 3.514936 30 C 10.758476 9.502582 8.714155 2.832863 4.835429 31 C 14.361404 13.161737 12.330479 6.457101 1.168728 32 H 2.150301 2.099030 3.125234 8.883613 16.348595 33 H 2.153097 3.243838 2.133855 6.579477 13.984979 34 H 3.943084 4.039637 3.535082 5.919475 13.359146 35 H 6.117820 5.167977 5.774893 8.115179 14.945725 36 H 6.245167 4.725685 4.194239 2.555707 9.744150 37 H 9.127511 8.787494 7.577260 3.348772 7.688364 38 H 11.053327 10.440378 9.317838 4.071789 5.635256 39 H 13.330686 12.512669 11.477583 5.822304 3.491327 40 H 12.634117 11.178773 10.529013 4.856654 3.495871 41 H 10.175229 8.771898 8.093750 2.468725 5.655923 42 H 4.224259 2.508429 2.055397 4.695854 11.870029 43 H 4.011377 3.253946 2.081228 4.502711 11.729122 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524027 0.000000 14 C 4.262612 3.237334 1.550259 0.000000 15 C 3.965136 3.618401 2.530027 1.561699 0.000000 16 C 3.992659 3.688983 3.518485 2.559828 1.396083 17 C 4.335010 4.606296 4.641045 3.832638 2.401353 18 C 4.687887 5.369468 5.026160 4.366354 2.807339 19 C 4.622422 5.280200 4.363596 3.843125 2.408208 20 C 4.265412 4.485916 3.127941 2.578846 1.394509 21 C 5.615309 4.630268 2.493317 1.476392 2.479799 22 C 6.768768 5.491851 3.513035 2.568271 3.708165 23 C 8.749748 7.125428 5.525234 4.733683 5.963905 24 C 8.948979 7.562832 5.594451 4.792386 5.882946 25 C 10.303841 8.981865 6.910301 6.158034 7.163567 26 C 11.402401 9.935514 8.008753 7.287966 8.372390 27 C 12.667681 11.259407 9.248633 8.550102 9.576235 28 C 12.946314 11.718162 9.534300 8.844980 9.740267 29 C 11.995132 10.927320 8.636780 7.944599 8.727327 30 C 10.654764 9.560111 7.298025 6.571588 7.392303 31 C 14.314427 13.121123 10.903565 10.235997 11.093733 32 H 1.081291 3.130043 4.453063 5.211045 4.702862 33 H 3.147852 1.080251 2.851333 3.360670 4.044304 34 H 4.201770 3.469536 3.747218 2.775237 2.170683 35 H 5.404270 6.285459 6.088761 5.453272 3.893178 36 H 5.899868 5.255317 2.941604 2.194208 2.701511 37 H 9.575062 7.837612 6.425868 5.680929 6.930652 38 H 11.362879 9.752820 8.029644 7.323034 8.495740 39 H 13.528787 12.035019 10.117326 9.434599 10.506571 40 H 12.396247 11.480993 9.110028 8.445782 9.103351 41 H 9.961451 9.032704 6.688846 5.966082 6.654627 42 H 3.759041 3.344804 1.088488 2.182874 2.840647 43 H 4.132721 2.788095 1.093084 2.155796 3.467250 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396895 0.000000 19 C 2.773077 2.374918 1.377184 0.000000 20 C 2.398232 2.738338 2.392043 1.367948 0.000000 21 C 3.617740 4.777940 5.096689 4.353732 3.049290 22 C 4.638986 5.857558 6.296965 5.639286 4.383253 23 C 6.644421 7.911667 8.529318 8.003141 6.782998 24 C 6.751949 7.921375 8.320533 7.631931 6.438120 25 C 8.072331 9.171475 9.461784 8.704480 7.566013 26 C 9.200005 10.341993 10.724910 10.027408 8.875560 27 C 10.438772 11.530138 11.829984 11.083439 9.973590 28 C 10.687769 11.683853 11.821173 10.984279 9.946161 29 C 9.738994 10.666184 10.691733 9.793989 8.800285 30 C 8.402467 9.374830 9.461889 8.589113 7.541045 31 C 12.051188 13.008260 13.089552 12.228582 11.232736 32 H 4.628331 4.669572 4.842176 4.873008 4.790850 33 H 4.056185 5.132895 6.053310 6.005829 5.110248 34 H 1.083184 2.135592 3.403361 3.854942 3.394647 35 H 3.404011 2.145752 1.088664 2.174771 3.394906 36 H 3.991127 4.935206 4.951476 3.985558 2.737094 37 H 7.514934 8.794560 9.489333 9.025109 7.815006 38 H 9.227219 10.431451 10.945917 10.335920 9.151013 39 H 11.321632 12.440153 12.799598 12.090493 10.967933 40 H 10.157442 10.990484 10.882043 9.924402 9.015556 41 H 7.726548 8.624812 8.600913 7.666576 6.661928 42 H 4.037587 4.978982 5.064621 4.152217 2.931255 43 H 4.372865 5.591408 6.075863 5.433904 4.162791 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798889 2.434647 0.000000 24 C 3.533157 2.227359 1.400844 0.000000 25 C 4.807978 3.603380 2.543061 1.465543 0.000000 26 C 6.024787 4.728414 3.003832 2.502827 1.402756 27 C 7.225219 5.986276 4.387793 3.771760 2.423171 28 C 7.427654 6.336769 5.208023 4.265039 2.799642 29 C 6.483689 5.552416 4.962181 3.755054 2.422985 30 C 5.117674 4.169300 3.791008 2.478528 1.403285 31 C 8.803918 7.746294 6.606949 5.689860 4.224475 32 H 6.529562 7.739121 9.784466 9.933869 11.267893 33 H 4.659459 5.272726 6.588042 7.203230 8.643222 34 H 3.915541 4.709895 6.424086 6.752584 8.133204 35 H 6.147214 7.324954 9.532009 9.294899 10.391397 36 H 1.084929 2.085203 4.465572 3.873460 4.929413 37 H 4.846113 3.498389 1.081553 2.234883 2.927564 38 H 6.199503 4.837189 2.690136 2.737115 2.165577 39 H 8.159281 6.874962 5.040925 4.648462 3.407332 40 H 6.969576 6.197234 5.910573 4.625164 3.407661 41 H 4.489837 3.781008 4.068843 2.669194 2.148483 42 H 2.686242 3.813797 5.962446 5.789402 6.977291 43 H 2.787531 3.419675 5.059355 5.276584 6.591070 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714961 32 H 12.400453 13.648290 13.875411 12.878108 11.552373 33 H 9.481728 10.834137 11.410142 10.730110 9.363937 34 H 9.147792 10.438894 10.825088 9.988310 8.633372 35 H 11.659352 12.730277 12.672547 11.519752 10.331665 36 H 6.257179 7.332038 7.328101 6.235083 4.934659 37 H 2.862405 4.193167 5.249146 5.291002 4.307915 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084672 2.147699 41 H 3.396158 3.875610 3.399453 2.146709 1.084461 42 H 8.158098 9.311349 9.448920 8.453904 7.169868 43 H 7.569311 8.826927 9.221875 8.442444 7.120195 31 32 33 34 35 31 C 0.000000 32 H 15.229055 0.000000 33 H 12.823748 4.163156 0.000000 34 H 12.214072 4.922385 3.585676 0.000000 35 H 13.907318 5.374486 6.997606 4.275589 0.000000 36 H 8.642551 6.713138 5.455660 4.527988 5.948140 37 H 6.574706 10.627578 7.192567 7.189216 10.484188 38 H 4.578096 12.393412 9.193644 9.049601 11.905437 39 H 2.670583 14.529932 11.543127 11.254683 13.705672 40 H 2.673276 13.226858 11.370781 10.505825 11.655131 41 H 4.595085 10.810847 8.948411 8.070573 9.449387 42 H 10.768976 4.602862 3.836613 4.496088 6.088815 43 H 10.594110 5.163169 2.771106 4.401616 7.145980 36 37 38 39 40 36 H 0.000000 37 H 5.544272 0.000000 38 H 6.605150 2.180232 0.000000 39 H 8.332669 4.633552 2.455600 0.000000 40 H 6.563241 6.318689 4.960775 4.305085 0.000000 41 H 4.126647 4.796740 4.300153 4.960056 2.481349 42 H 2.723211 6.923231 8.309017 10.231427 8.815595 43 H 3.397904 5.867915 7.498891 9.631887 9.001788 41 42 43 41 H 0.000000 42 H 6.460708 0.000000 43 H 6.643389 1.782340 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): 0.3452718 0.0570150 0.0542867 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 2809.5637400414 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= 0.000263 -0.000131 0.000061 Rot= 1.000000 0.000002 -0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2304 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3336 2672. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 7 cycles NFock= 7 Conv=0.64D-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 -0.000000543 0.000000321 0.000000717 2 9 0.000001905 -0.000001727 -0.000000629 3 9 0.000000494 -0.000000795 -0.000000876 4 8 0.000000889 -0.000001103 0.000000562 5 1 0.000000212 -0.000000533 0.000000408 6 7 0.000001421 -0.000001737 0.000001031 7 7 0.000001898 -0.000001244 0.000000622 8 7 0.000000899 -0.000001327 0.000000748 9 7 -0.000000609 0.000000505 -0.000000400 10 7 -0.000002981 0.000002714 -0.000001273 11 6 0.000001645 -0.000001574 0.000001263 12 6 0.000001802 -0.000000960 0.000001427 13 6 0.000000173 -0.000000760 0.000001000 14 6 0.000000239 0.000000648 -0.000000214 15 6 0.000001303 -0.000001461 0.000000128 16 6 0.000001349 -0.000000902 -0.000000152 17 6 0.000001733 -0.000001255 -0.000000605 18 6 0.000001767 -0.000001572 -0.000000910 19 6 0.000001284 -0.000001217 -0.000001084 20 6 0.000001230 -0.000000541 -0.000000355 21 6 0.000000242 -0.000000342 0.000000029 22 6 -0.000000051 0.000000299 0.000000262 23 6 -0.000000671 0.000000687 0.000000137 24 6 -0.000001141 0.000000962 0.000000380 25 6 -0.000001390 0.000001390 -0.000000315 26 6 -0.000001818 0.000001666 0.000000129 27 6 -0.000002208 0.000002133 -0.000000318 28 6 -0.000002188 0.000001956 -0.000000930 29 6 -0.000001870 0.000001607 -0.000000842 30 6 -0.000001435 0.000001230 -0.000000664 31 6 -0.000002738 0.000002527 -0.000000669 32 1 0.000002120 -0.000001965 0.000000743 33 1 0.000001077 -0.000001152 0.000001632 34 1 0.000001175 -0.000001270 -0.000000014 35 1 0.000001938 -0.000001552 -0.000001432 36 1 0.000000006 -0.000000059 -0.000000255 37 1 -0.000001112 0.000000802 0.000000864 38 1 -0.000001739 0.000001406 0.000000372 39 1 -0.000002495 0.000002124 0.000000048 40 1 -0.000001922 0.000001880 -0.000001279 41 1 -0.000001169 0.000001172 -0.000000896 42 1 0.000000665 -0.000000481 0.000000547 43 1 0.000000612 -0.000000500 0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002981 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000100 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -6.47D-10 DEPred=-4.90D-10 R= 1.32D+00 Trust test= 1.32D+00 RLast= 6.45D-04 DXMaxT set to 1.77D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00188 0.00453 0.00615 0.00970 0.01131 Eigenvalues --- 0.01270 0.01528 0.01566 0.01661 0.01798 Eigenvalues --- 0.01808 0.01830 0.02000 0.02041 0.02046 Eigenvalues --- 0.02075 0.02119 0.02125 0.02128 0.02169 Eigenvalues --- 0.02173 0.02193 0.02205 0.02212 0.02228 Eigenvalues --- 0.02262 0.02286 0.02334 0.02430 0.02463 Eigenvalues --- 0.02475 0.02610 0.03576 0.04562 0.05171 Eigenvalues --- 0.05532 0.06346 0.06875 0.07070 0.07488 Eigenvalues --- 0.08427 0.08455 0.09245 0.12732 0.13934 Eigenvalues --- 0.15433 0.15754 0.15866 0.15983 0.15999 Eigenvalues --- 0.16001 0.16006 0.16009 0.16040 0.16200 Eigenvalues --- 0.16339 0.17559 0.20223 0.21559 0.22085 Eigenvalues --- 0.22872 0.22973 0.23384 0.23662 0.23805 Eigenvalues --- 0.24004 0.24339 0.24805 0.24893 0.24991 Eigenvalues --- 0.25021 0.25190 0.25477 0.26073 0.26125 Eigenvalues --- 0.26362 0.30123 0.32100 0.33294 0.34131 Eigenvalues --- 0.34235 0.34677 0.34852 0.35030 0.35069 Eigenvalues --- 0.35142 0.35190 0.35287 0.35471 0.35618 Eigenvalues --- 0.35827 0.36213 0.36610 0.37828 0.39830 Eigenvalues --- 0.40127 0.41448 0.41556 0.41824 0.42303 Eigenvalues --- 0.43423 0.44135 0.44662 0.45079 0.45259 Eigenvalues --- 0.46154 0.46357 0.46669 0.46816 0.48957 Eigenvalues --- 0.49220 0.50952 0.51185 0.51738 0.52287 Eigenvalues --- 0.53197 0.54451 0.54656 0.54858 0.56046 Eigenvalues --- 0.58934 0.65457 1.22509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.11965082D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99852 0.00148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001242 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 3.37885 -0.00000 -0.00000 0.00000 0.00000 3.37885 R2 3.19835 -0.00000 -0.00000 -0.00000 -0.00000 3.19835 R3 2.54906 0.00000 -0.00000 -0.00000 -0.00000 2.54906 R4 2.58892 -0.00000 -0.00000 -0.00000 -0.00000 2.58892 R5 1.82713 0.00000 0.00000 0.00000 0.00000 1.82713 R6 2.67861 0.00000 0.00000 0.00000 0.00000 2.67861 R7 2.57162 0.00000 0.00000 0.00000 0.00000 2.57162 R8 2.49760 0.00000 0.00000 0.00000 0.00000 2.49760 R9 2.57338 0.00000 0.00000 0.00000 0.00000 2.57338 R10 2.50363 -0.00000 -0.00000 -0.00000 -0.00000 2.50363 R11 2.55284 -0.00000 -0.00000 -0.00000 -0.00000 2.55284 R12 2.72593 0.00000 0.00000 0.00000 0.00000 2.72593 R13 2.53855 -0.00000 0.00000 -0.00000 -0.00000 2.53855 R14 2.54009 0.00000 -0.00000 0.00000 0.00000 2.54009 R15 2.20858 -0.00000 -0.00000 -0.00000 -0.00000 2.20858 R16 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 R17 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R18 2.92957 0.00000 -0.00000 0.00000 0.00000 2.92957 R19 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R20 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R21 2.95118 -0.00000 -0.00000 -0.00000 -0.00000 2.95118 R22 2.78998 0.00000 0.00000 0.00000 0.00000 2.78998 R23 2.63821 -0.00000 0.00000 -0.00000 -0.00000 2.63821 R24 2.63524 0.00000 0.00000 0.00000 0.00000 2.63524 R25 2.62379 -0.00000 0.00000 0.00000 0.00000 2.62379 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.63975 -0.00000 -0.00000 -0.00000 -0.00000 2.63975 R28 2.60250 -0.00000 0.00000 -0.00000 -0.00000 2.60250 R29 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R30 2.58505 0.00000 0.00000 -0.00000 -0.00000 2.58505 R31 2.60971 -0.00000 -0.00000 -0.00000 -0.00000 2.60971 R32 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R33 2.64721 0.00000 0.00000 0.00000 0.00000 2.64721 R34 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R35 2.76947 -0.00000 -0.00000 -0.00000 -0.00000 2.76947 R36 2.65083 0.00000 -0.00000 0.00000 0.00000 2.65083 R37 2.65182 -0.00000 -0.00000 -0.00000 -0.00000 2.65182 R38 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R39 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R40 2.65205 -0.00000 -0.00000 -0.00000 -0.00000 2.65205 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65296 -0.00000 -0.00000 -0.00000 -0.00000 2.65296 R43 2.69255 0.00000 0.00000 0.00000 0.00000 2.69255 R44 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R45 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R46 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.54865 0.00000 -0.00000 -0.00000 -0.00000 1.54865 A2 1.89279 -0.00000 -0.00000 -0.00000 -0.00000 1.89279 A3 1.78250 -0.00000 -0.00000 -0.00000 -0.00000 1.78250 A4 1.77461 -0.00000 -0.00000 -0.00000 -0.00000 1.77461 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10390 0.00000 0.00000 -0.00000 -0.00000 2.10390 A7 2.25554 0.00000 -0.00000 0.00000 0.00000 2.25554 A8 1.95386 0.00000 -0.00000 0.00000 0.00000 1.95386 A9 2.02221 0.00000 0.00000 0.00000 0.00000 2.02221 A10 2.14671 -0.00000 -0.00000 -0.00000 -0.00000 2.14671 A11 2.11422 0.00000 0.00000 0.00000 0.00000 2.11423 A12 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A13 2.21814 -0.00000 0.00000 0.00000 0.00000 2.21814 A14 2.13530 -0.00000 -0.00000 -0.00000 -0.00000 2.13530 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.88116 -0.00000 0.00000 -0.00000 -0.00000 1.88116 A17 1.91221 -0.00000 -0.00000 -0.00000 -0.00000 1.91221 A18 1.92698 -0.00000 0.00000 -0.00000 -0.00000 1.92698 A19 1.88558 0.00000 0.00000 0.00000 0.00000 1.88558 A20 1.91237 -0.00000 -0.00000 -0.00000 -0.00000 1.91237 A21 1.81950 0.00000 0.00000 -0.00000 -0.00000 1.81950 A22 1.94098 -0.00000 -0.00000 -0.00000 -0.00000 1.94097 A23 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1.90684 -0.00000 -0.00000 -0.00000 -0.00000 1.90683 D42 -1.11040 -0.00000 -0.00000 -0.00000 -0.00000 -1.11041 D43 -2.25957 -0.00000 -0.00000 -0.00000 -0.00000 -2.25957 D44 1.00637 -0.00000 -0.00000 -0.00000 -0.00000 1.00637 D45 0.20977 0.00000 -0.00000 0.00001 0.00001 0.20978 D46 -2.95504 0.00000 -0.00000 0.00001 0.00001 -2.95504 D47 -1.81694 0.00000 -0.00000 0.00001 0.00001 -1.81693 D48 1.30143 0.00000 -0.00000 0.00001 0.00001 1.30144 D49 2.37210 0.00000 -0.00000 0.00001 0.00001 2.37211 D50 -0.79272 -0.00000 -0.00000 0.00001 0.00001 -0.79271 D51 -3.03835 -0.00000 -0.00000 -0.00000 -0.00000 -3.03835 D52 0.04213 -0.00000 -0.00000 0.00000 0.00000 0.04213 D53 -0.01756 0.00000 -0.00000 0.00000 0.00000 -0.01756 D54 3.06292 0.00000 -0.00000 0.00000 0.00000 3.06292 D55 -0.00943 0.00000 0.00000 0.00000 0.00000 -0.00943 D56 3.06862 0.00000 0.00000 0.00000 0.00000 3.06862 D57 -3.02821 0.00000 0.00000 -0.00000 -0.00000 -3.02821 D58 0.04985 -0.00000 0.00000 0.00000 0.00000 0.04985 D59 -3.13810 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-0.00000 0.00000 0.00000 -0.00032 D96 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D97 3.13935 -0.00000 -0.00000 -0.00000 -0.00000 3.13935 D98 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D99 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D100 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D101 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D102 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.374492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184966 5.354837 7.777430 2 9 0 0.038808 7.364653 1.077184 3 9 0 2.835342 10.169031 4.824955 4 8 0 2.573646 5.935293 5.054344 5 1 0 1.623315 5.757209 5.053328 6 7 0 4.937332 6.173822 1.641458 7 7 0 4.792279 8.217953 2.631726 8 7 0 4.642557 7.222739 3.549089 9 7 0 1.778250 7.734839 8.788962 10 7 0 0.069394 9.103471 16.076034 11 6 0 4.969240 7.528343 1.514417 12 6 0 4.719701 6.021367 2.936146 13 6 0 4.285593 7.530098 4.912507 14 6 0 2.767524 7.335504 5.159292 15 6 0 1.975961 8.100109 4.051273 16 6 0 1.293650 7.382837 3.066885 17 6 0 0.697983 8.071111 2.018434 18 6 0 0.722041 9.465773 1.943240 19 6 0 1.426065 10.148318 2.910255 20 6 0 2.051577 9.487418 3.931639 21 6 0 2.378636 7.854125 6.485766 22 6 0 2.094120 7.134400 7.629535 23 6 0 1.811318 5.509993 9.420856 24 6 0 1.630210 6.849323 9.789314 25 6 0 1.296178 7.312777 11.138924 26 6 0 1.192190 6.419899 12.215809 27 6 0 0.876708 6.874665 13.484956 28 6 0 0.658468 8.244067 13.700959 29 6 0 0.761308 9.146096 12.630137 30 6 0 1.077230 8.680186 11.365782 31 6 0 0.334767 8.716559 15.005613 32 1 0 5.137008 8.027429 0.569981 33 1 0 4.615013 5.090385 3.473971 34 1 0 1.263940 6.300063 3.069069 35 1 0 0.155962 9.959244 1.155057 36 1 0 2.324052 8.931865 6.597874 37 1 0 1.729747 4.631515 10.046459 38 1 0 1.362826 5.358233 12.068998 39 1 0 0.798970 6.179331 14.313510 40 1 0 0.592580 10.204103 12.799450 41 1 0 1.159343 9.369354 10.532499 42 1 0 4.572500 8.561977 5.106711 43 1 0 4.826700 6.865683 5.591174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317011 0.000000 3 F 5.684766 5.452607 0.000000 4 O 2.811264 4.928110 4.248016 0.000000 5 H 2.810355 4.572117 4.580975 0.966874 0.000000 6 N 6.774689 5.072674 5.524012 4.158328 4.774634 7 N 6.440015 5.073481 3.527968 4.000244 4.686337 8 N 5.235235 5.227328 3.684358 2.864210 3.677817 9 N 2.617828 7.914178 4.770333 4.221184 4.229656 10 N 9.348515 15.099335 11.634976 11.738241 11.623777 11 C 7.190386 4.952488 4.741985 4.561553 5.182280 12 C 5.505195 5.212574 4.931685 3.016575 3.760299 13 C 4.165595 5.724706 3.012451 2.343989 3.201670 14 C 3.334226 4.910229 2.853989 1.417461 1.952296 15 C 4.632974 3.624729 2.370139 2.459635 2.572480 16 C 5.205427 2.352418 3.637375 2.771961 2.587914 17 C 6.538754 1.348906 4.104403 4.158915 3.926953 18 C 7.285446 2.373092 3.642101 5.056847 4.923250 19 C 6.873339 3.610183 2.377513 4.864529 4.890144 20 C 5.646780 4.087209 1.369999 3.761730 3.918680 21 C 2.819991 5.913301 2.885422 2.401857 2.649424 22 C 1.788008 6.870999 4.198102 2.880871 2.958912 23 C 1.692493 8.729170 6.624013 4.452915 4.378557 24 C 2.566889 8.871265 6.092427 4.913804 4.860281 25 C 3.990378 10.140132 7.098832 6.368007 6.289777 26 C 4.671099 11.237962 8.448707 7.309572 7.205981 27 C 6.049567 12.445680 9.470201 8.650852 8.538061 28 C 6.765060 12.669531 9.339577 9.152175 9.049692 29 C 6.320538 11.711800 8.140569 8.425347 8.344797 30 C 5.016104 10.424212 6.934698 7.043292 6.977756 31 C 8.183583 13.997012 10.583399 10.572406 10.462604 32 H 8.234356 5.166060 5.290456 5.572913 6.131911 33 H 4.949224 5.644337 5.548426 2.716363 3.448083 34 H 4.889827 2.569417 4.530050 2.406180 2.088330 35 H 8.317046 2.598401 4.548763 6.102607 5.916649 36 H 3.769062 6.177095 2.221540 3.379974 3.599319 37 H 2.424647 9.527708 7.690938 5.228118 5.119558 38 H 4.369608 11.251609 8.819764 7.141741 7.031832 39 H 6.732096 13.311017 10.492721 9.430864 9.306380 40 H 7.160430 12.073966 8.283947 9.062783 8.991090 41 H 4.975807 9.730231 6.002043 6.618400 6.579072 42 H 4.808202 6.182640 2.383217 3.301156 4.070292 43 H 3.747150 6.599166 3.932519 2.496010 3.432153 6 7 8 9 10 6 N 0.000000 7 N 2.275993 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968901 6.872359 5.993561 0.000000 10 N 15.512468 14.277227 13.467566 7.608861 0.000000 11 C 1.360840 1.324862 2.083268 7.946324 15.444424 12 C 1.321675 2.218768 1.350905 6.770788 14.275201 13 C 3.600556 2.435536 1.442498 4.621211 12.036452 14 C 4.293336 3.356626 2.474110 3.783204 11.383359 15 C 4.276390 3.156049 2.851789 4.755861 12.216244 16 C 4.095117 3.623146 3.387230 5.753339 13.179429 17 C 4.659817 4.142577 4.315356 6.864408 14.109465 18 C 5.356930 4.312529 4.793787 7.139722 14.152494 19 C 5.453023 3.890409 4.394649 6.364598 13.276671 20 C 4.955041 3.288276 3.462411 5.171057 12.311084 21 C 5.730416 4.561981 3.761391 2.383150 9.943174 22 C 6.698032 5.782062 4.811691 1.343343 8.906183 23 C 8.410212 7.893761 6.739960 2.313076 7.761365 24 C 8.819349 7.943733 6.939315 1.344158 6.858584 25 C 10.235091 9.241996 8.295298 2.435745 5.393203 26 C 11.220674 10.394627 9.362778 3.716963 4.833588 27 C 12.539868 11.615882 10.631285 4.858501 3.511841 28 C 12.962490 11.815963 10.953380 5.063688 2.593563 29 C 12.125372 10.820277 10.061253 4.216686 3.514936 30 C 10.758473 9.502578 8.714150 2.832863 4.835429 31 C 14.361398 13.161728 12.330470 6.457102 1.168728 32 H 2.150301 2.099030 3.125234 8.883609 16.348586 33 H 2.153098 3.243838 2.133855 6.579475 13.984974 34 H 3.943072 4.039647 3.535081 5.919483 13.359161 35 H 6.117802 5.167986 5.774892 8.115190 14.945749 36 H 6.245166 4.725690 4.194242 2.555707 9.744149 37 H 9.127505 8.787486 7.577251 3.348772 7.688364 38 H 11.053319 10.440366 9.317825 4.071789 5.635256 39 H 13.330678 12.512657 11.477571 5.822304 3.491327 40 H 12.634113 11.178769 10.529009 4.856654 3.495871 41 H 10.175227 8.771896 8.093748 2.468726 5.655923 42 H 4.224260 2.508427 2.055397 4.695845 11.870014 43 H 4.011379 3.253944 2.081228 4.502703 11.729108 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524028 0.000000 14 C 4.262612 3.237334 1.550259 0.000000 15 C 3.965133 3.618395 2.530027 1.561697 0.000000 16 C 3.992655 3.688973 3.518484 2.559827 1.396083 17 C 4.335005 4.606285 4.641044 3.832637 2.401354 18 C 4.687881 5.369459 5.026160 4.366353 2.807340 19 C 4.622415 5.280193 4.363598 3.843124 2.408209 20 C 4.265407 4.485911 3.127943 2.578845 1.394509 21 C 5.615308 4.630269 2.493316 1.476392 2.479800 22 C 6.768765 5.491850 3.513029 2.568271 3.708168 23 C 8.749742 7.125423 5.525221 4.733682 5.963910 24 C 8.948974 7.562829 5.594441 4.792386 5.882952 25 C 10.303835 8.981861 6.910290 6.158033 7.163574 26 C 11.402392 9.935507 8.008739 7.287965 8.372398 27 C 12.667672 11.259400 9.248620 8.550101 9.576243 28 C 12.946306 11.718157 9.534290 8.844980 9.740274 29 C 11.995126 10.927317 8.636773 7.944599 8.727335 30 C 10.654759 9.560109 7.298018 6.571589 7.392310 31 C 14.314418 13.121117 10.903555 10.235997 11.093741 32 H 1.081291 3.130043 4.453063 5.211045 4.702860 33 H 3.147852 1.080252 2.851333 3.360667 4.044294 34 H 4.201769 3.469528 3.747217 2.775237 2.170683 35 H 5.404263 6.285449 6.088762 5.453271 3.893179 36 H 5.899868 5.255319 2.941608 2.194208 2.701511 37 H 9.575055 7.837606 6.425854 5.680928 6.930658 38 H 11.362869 9.752812 8.029628 7.323033 8.495748 39 H 13.528776 12.035011 10.117311 9.434598 10.506579 40 H 12.396243 11.480992 9.110023 8.445783 9.103359 41 H 9.961449 9.032704 6.688843 5.966083 6.654633 42 H 3.759040 3.344805 1.088488 2.182875 2.840650 43 H 4.132721 2.788097 1.093084 2.155797 3.467249 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396895 0.000000 19 C 2.773076 2.374918 1.377184 0.000000 20 C 2.398231 2.738337 2.392042 1.367947 0.000000 21 C 3.617741 4.777942 5.096691 4.353733 3.049291 22 C 4.638992 5.857566 6.296972 5.639291 4.383256 23 C 6.644431 7.911680 8.529329 8.003149 6.783003 24 C 6.751960 7.921388 8.320545 7.631940 6.438125 25 C 8.072344 9.171491 9.461799 8.704491 7.566019 26 C 9.200019 10.342011 10.724927 10.027419 8.875567 27 C 10.438787 11.530158 11.830003 11.083451 9.973598 28 C 10.687783 11.683871 11.821191 10.984292 9.946169 29 C 9.739007 10.666200 10.691749 9.794001 8.800293 30 C 8.402478 9.374845 9.461903 8.589123 7.541052 31 C 12.051203 13.008279 13.089572 12.228595 11.232745 32 H 4.628329 4.669568 4.842170 4.873002 4.790844 33 H 4.056169 5.132878 6.053296 6.005818 5.110241 34 H 1.083184 2.135592 3.403361 3.854942 3.394647 35 H 3.404011 2.145752 1.088665 2.174771 3.394906 36 H 3.991127 4.935206 4.951476 3.985558 2.737095 37 H 7.514946 8.794575 9.489346 9.025118 7.815011 38 H 9.227234 10.431469 10.945934 10.335932 9.151019 39 H 11.321648 12.440174 12.799618 12.090506 10.967940 40 H 10.157454 10.990499 10.882059 9.924414 9.015564 41 H 7.726557 8.624824 8.600925 7.666586 6.661935 42 H 4.037589 4.978984 5.064626 4.152222 2.931260 43 H 4.372863 5.591407 6.075864 5.433906 4.162794 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798889 2.434647 0.000000 24 C 3.533158 2.227359 1.400844 0.000000 25 C 4.807978 3.603379 2.543061 1.465543 0.000000 26 C 6.024786 4.728414 3.003832 2.502826 1.402756 27 C 7.225219 5.986276 4.387793 3.771760 2.423171 28 C 7.427654 6.336769 5.208023 4.265039 2.799642 29 C 6.483689 5.552416 4.962182 3.755054 2.422985 30 C 5.117675 4.169300 3.791009 2.478528 1.403285 31 C 8.803918 7.746294 6.606949 5.689860 4.224475 32 H 6.529560 7.739119 9.784461 9.933865 11.267886 33 H 4.659458 5.272723 6.588036 7.203226 8.643217 34 H 3.915543 4.709901 6.424098 6.752595 8.133216 35 H 6.147216 7.324962 9.532023 9.294914 10.391414 36 H 1.084929 2.085203 4.465571 3.873460 4.929412 37 H 4.846113 3.498389 1.081554 2.234883 2.927564 38 H 6.199502 4.837189 2.690136 2.737115 2.165577 39 H 8.159281 6.874962 5.040926 4.648462 3.407332 40 H 6.969577 6.197235 5.910574 4.625164 3.407661 41 H 4.489838 3.781009 4.068843 2.669194 2.148484 42 H 2.686241 3.813789 5.962431 5.789390 6.977277 43 H 2.787532 3.419667 5.059337 5.276571 6.591056 26 27 28 29 30 26 C 0.000000 27 C 1.384585 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400445 13.648281 13.875403 12.878102 11.552368 33 H 9.481722 10.834131 11.410137 10.730107 9.363934 34 H 9.147806 10.438909 10.825102 9.988321 8.633383 35 H 11.659372 12.730299 12.672569 11.519770 10.331681 36 H 6.257178 7.332037 7.328100 6.235082 4.934658 37 H 2.862405 4.193168 5.249147 5.291002 4.307915 38 H 1.085267 2.130918 3.389315 3.876159 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084672 2.147699 41 H 3.396159 3.875610 3.399453 2.146709 1.084461 42 H 8.158080 9.311331 9.448905 8.453893 7.169858 43 H 7.569292 8.826908 9.221861 8.442434 7.120186 31 32 33 34 35 31 C 0.000000 32 H 15.229047 0.000000 33 H 12.823744 4.163156 0.000000 34 H 12.214086 4.922386 3.585659 0.000000 35 H 13.907341 5.374480 6.997591 4.275589 0.000000 36 H 8.642550 6.713138 5.455661 4.527989 5.948141 37 H 6.574706 10.627572 7.192560 7.189229 10.484204 38 H 4.578096 12.393403 9.193636 9.049616 11.905458 39 H 2.670583 14.529922 11.543119 11.254699 13.705696 40 H 2.673276 13.226853 11.370780 10.505835 11.655149 41 H 4.595085 10.810844 8.948411 8.070582 9.449401 42 H 10.768961 4.602861 3.836614 4.496089 6.088820 43 H 10.594096 5.163169 2.771109 4.401613 7.145981 36 37 38 39 40 36 H 0.000000 37 H 5.544272 0.000000 38 H 6.605149 2.180233 0.000000 39 H 8.332668 4.633553 2.455600 0.000000 40 H 6.563241 6.318690 4.960775 4.305085 0.000000 41 H 4.126648 4.796740 4.300154 4.960056 2.481349 42 H 2.723216 6.923214 8.308997 10.231407 8.815587 43 H 3.397911 5.867896 7.498869 9.631866 9.001782 41 42 43 41 H 0.000000 42 H 6.460703 0.000000 43 H 6.643386 1.782340 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): 0.3452725 0.0570149 0.0542867 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 2809.5637052539 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= -0.000009 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1315. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1744 564. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2833 2590. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 5 cycles NFock= 5 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 -0.000000170 0.000000320 0.000000709 2 9 0.000001873 -0.000001743 -0.000000701 3 9 0.000000589 -0.000000816 -0.000000748 4 8 0.000000712 -0.000000796 0.000000574 5 1 0.000000502 -0.000000501 0.000000345 6 7 0.000002094 -0.000001633 0.000001412 7 7 0.000000705 -0.000001271 0.000000514 8 7 0.000001907 -0.000001111 0.000000934 9 7 -0.000000574 0.000000618 -0.000000128 10 7 -0.000002998 0.000002731 -0.000001202 11 6 0.000001986 -0.000001617 0.000001062 12 6 0.000000405 -0.000001193 0.000001312 13 6 0.000000691 -0.000000634 0.000000885 14 6 0.000000490 -0.000000276 -0.000000012 15 6 0.000001039 -0.000000959 -0.000000194 16 6 0.000001254 -0.000001259 -0.000000243 17 6 0.000001686 -0.000001312 -0.000000493 18 6 0.000001669 -0.000001460 -0.000001078 19 6 0.000001269 -0.000001141 -0.000001116 20 6 0.000001375 -0.000000642 -0.000000253 21 6 0.000000204 -0.000000087 0.000000194 22 6 -0.000000330 0.000000134 -0.000000017 23 6 -0.000001044 0.000000640 0.000000447 24 6 -0.000000867 0.000000877 0.000000076 25 6 -0.000001406 0.000001287 -0.000000265 26 6 -0.000001834 0.000001589 0.000000177 27 6 -0.000002180 0.000001937 -0.000000305 28 6 -0.000002231 0.000002047 -0.000000738 29 6 -0.000001869 0.000001674 -0.000000902 30 6 -0.000001470 0.000001402 -0.000000665 31 6 -0.000002691 0.000002469 -0.000000875 32 1 0.000002152 -0.000001953 0.000000859 33 1 0.000001101 -0.000001103 0.000001529 34 1 0.000001256 -0.000001084 0.000000014 35 1 0.000002015 -0.000001616 -0.000001365 36 1 0.000000100 -0.000000116 -0.000000328 37 1 -0.000001115 0.000000966 0.000000756 38 1 -0.000001760 0.000001544 0.000000372 39 1 -0.000002489 0.000002215 -0.000000042 40 1 -0.000001898 0.000001780 -0.000001306 41 1 -0.000001162 0.000001090 -0.000000845 42 1 0.000000600 -0.000000549 0.000000520 43 1 0.000000412 -0.000000451 0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002998 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000075 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= -2.73D-12 DEPred=-1.37D-11 R= 1.99D-01 Trust test= 1.99D-01 RLast= 4.24D-05 DXMaxT set to 1.77D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00188 0.00422 0.00621 0.00959 0.01132 Eigenvalues --- 0.01269 0.01529 0.01565 0.01667 0.01798 Eigenvalues --- 0.01809 0.01829 0.01998 0.02041 0.02047 Eigenvalues --- 0.02082 0.02119 0.02127 0.02135 0.02169 Eigenvalues --- 0.02173 0.02194 0.02205 0.02212 0.02226 Eigenvalues --- 0.02260 0.02292 0.02329 0.02437 0.02464 Eigenvalues --- 0.02474 0.02784 0.03619 0.04544 0.05166 Eigenvalues --- 0.05533 0.06381 0.06857 0.07037 0.07456 Eigenvalues --- 0.08432 0.08483 0.09232 0.12746 0.13746 Eigenvalues --- 0.15288 0.15745 0.15878 0.15978 0.15995 Eigenvalues --- 0.16002 0.16005 0.16010 0.16038 0.16206 Eigenvalues --- 0.16316 0.17532 0.20278 0.21411 0.22079 Eigenvalues --- 0.22864 0.22969 0.23375 0.23649 0.23802 Eigenvalues --- 0.24000 0.24340 0.24781 0.24880 0.24989 Eigenvalues --- 0.25013 0.25216 0.25449 0.26073 0.26086 Eigenvalues --- 0.26394 0.30091 0.32009 0.33308 0.34118 Eigenvalues --- 0.34225 0.34669 0.34851 0.35034 0.35070 Eigenvalues --- 0.35142 0.35189 0.35287 0.35462 0.35602 Eigenvalues --- 0.35795 0.36216 0.36420 0.37738 0.39936 Eigenvalues --- 0.40124 0.41445 0.41586 0.41801 0.42305 Eigenvalues --- 0.43385 0.44051 0.44666 0.45040 0.45249 Eigenvalues --- 0.46189 0.46343 0.46666 0.46791 0.48960 Eigenvalues --- 0.49377 0.50951 0.51197 0.51882 0.52320 Eigenvalues --- 0.53236 0.54314 0.54607 0.54864 0.56138 Eigenvalues --- 0.58905 0.65462 1.22493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.02377276D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88153072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000650 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 3.37885 -0.00000 0.00000 0.00000 0.00000 3.37885 R2 3.19835 0.00000 0.00000 -0.00000 -0.00000 3.19835 R3 2.54906 0.00000 0.00000 0.00000 0.00000 2.54906 R4 2.58892 -0.00000 0.00000 -0.00000 -0.00000 2.58892 R5 1.82713 0.00000 0.00000 -0.00000 -0.00000 1.82713 R6 2.67861 0.00000 0.00000 0.00000 0.00000 2.67861 R7 2.57162 0.00000 0.00000 0.00000 0.00000 2.57162 R8 2.49760 -0.00000 0.00000 0.00000 0.00000 2.49760 R9 2.57338 0.00000 0.00000 0.00000 0.00000 2.57338 R10 2.50363 -0.00000 0.00000 -0.00000 -0.00000 2.50363 R11 2.55284 -0.00000 0.00000 -0.00000 -0.00000 2.55284 R12 2.72593 -0.00000 0.00000 -0.00000 -0.00000 2.72593 R13 2.53855 0.00000 0.00000 0.00000 0.00000 2.53855 R14 2.54009 -0.00000 0.00000 0.00000 0.00000 2.54009 R15 2.20858 -0.00000 0.00000 -0.00000 -0.00000 2.20858 R16 2.04334 -0.00000 0.00000 0.00000 0.00000 2.04334 R17 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R18 2.92957 -0.00000 0.00000 -0.00000 -0.00000 2.92956 R19 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R20 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R21 2.95118 -0.00000 0.00000 -0.00000 -0.00000 2.95118 R22 2.78998 0.00000 0.00000 0.00000 0.00000 2.78998 R23 2.63821 0.00000 0.00000 0.00000 0.00000 2.63821 R24 2.63524 0.00000 0.00000 0.00000 0.00000 2.63524 R25 2.62379 0.00000 0.00000 0.00000 0.00000 2.62379 R26 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.63975 0.00000 0.00000 -0.00000 -0.00000 2.63975 R28 2.60250 -0.00000 0.00000 0.00000 0.00000 2.60250 R29 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R30 2.58505 0.00000 0.00000 0.00000 0.00000 2.58505 R31 2.60971 -0.00000 0.00000 -0.00000 -0.00000 2.60971 R32 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R33 2.64721 0.00000 0.00000 0.00000 0.00000 2.64721 R34 2.04384 -0.00000 0.00000 0.00000 0.00000 2.04384 R35 2.76947 0.00000 0.00000 -0.00000 -0.00000 2.76947 R36 2.65083 0.00000 0.00000 0.00000 0.00000 2.65083 R37 2.65182 0.00000 0.00000 -0.00000 -0.00000 2.65182 R38 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R39 2.05086 0.00000 0.00000 -0.00000 -0.00000 2.05086 R40 2.65205 0.00000 0.00000 -0.00000 -0.00000 2.65205 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65296 -0.00000 0.00000 -0.00000 -0.00000 2.65296 R43 2.69255 0.00000 0.00000 0.00000 0.00000 2.69255 R44 2.61539 -0.00000 0.00000 0.00000 0.00000 2.61539 R45 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R46 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.54865 0.00000 0.00000 0.00000 0.00000 1.54865 A2 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89279 A3 1.78250 0.00000 0.00000 0.00000 0.00000 1.78250 A4 1.77461 -0.00000 0.00000 0.00000 0.00000 1.77461 A5 1.91558 0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10390 0.00000 0.00000 -0.00000 -0.00000 2.10390 A7 2.25554 -0.00000 0.00000 -0.00000 -0.00000 2.25554 A8 1.95386 -0.00000 0.00000 0.00000 0.00000 1.95386 A9 2.02221 0.00000 0.00000 -0.00000 -0.00000 2.02221 A10 2.14671 -0.00000 0.00000 0.00000 0.00000 2.14671 A11 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A12 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A13 2.21814 -0.00000 0.00000 0.00000 0.00000 2.21814 A14 2.13530 0.00000 0.00000 -0.00000 -0.00000 2.13530 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.88116 0.00000 0.00000 0.00000 0.00000 1.88116 A17 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A18 1.92698 0.00000 0.00000 -0.00000 -0.00000 1.92698 A19 1.88558 0.00000 0.00000 0.00000 0.00000 1.88559 A20 1.91237 -0.00000 0.00000 0.00000 0.00000 1.91237 A21 1.81950 0.00000 0.00000 -0.00000 -0.00000 1.81950 A22 1.94097 0.00000 0.00000 0.00000 0.00000 1.94098 A23 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A24 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A25 1.93571 -0.00000 0.00000 -0.00000 -0.00000 1.93571 A26 1.90918 0.00000 0.00000 0.00000 0.00000 1.90918 A27 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A28 2.11818 -0.00000 0.00000 -0.00000 -0.00000 2.11818 A29 2.06818 0.00000 0.00000 -0.00000 -0.00000 2.06818 A30 2.07994 -0.00000 0.00000 0.00000 0.00000 2.07994 A31 2.12417 0.00000 0.00000 0.00000 0.00000 2.12417 A32 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A33 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A34 2.08719 -0.00000 0.00000 0.00000 0.00000 2.08719 A35 2.12725 0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.05536 -0.00000 0.00000 -0.00000 -0.00000 2.05536 A37 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A38 2.15259 -0.00000 0.00000 -0.00000 -0.00000 2.15259 A39 2.11599 0.00000 0.00000 -0.00000 -0.00000 2.11599 A40 2.06013 -0.00000 0.00000 -0.00000 -0.00000 2.06013 A41 2.10376 0.00000 0.00000 0.00000 0.00000 2.10376 A42 2.11753 -0.00000 0.00000 0.00000 0.00000 2.11753 A43 2.23358 0.00000 0.00000 0.00000 0.00000 2.23358 A44 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 A45 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A46 1.96646 -0.00000 0.00000 -0.00000 -0.00000 1.96646 A47 2.18553 0.00000 0.00000 0.00000 0.00000 2.18553 A48 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A49 1.95152 -0.00000 0.00000 0.00000 0.00000 1.95152 A50 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A51 2.23277 -0.00000 0.00000 -0.00000 -0.00000 2.23277 A52 2.00410 0.00000 0.00000 -0.00000 -0.00000 2.00410 A53 2.09685 -0.00000 0.00000 0.00000 0.00000 2.09685 A54 2.18222 0.00000 0.00000 0.00000 0.00000 2.18222 A55 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A56 2.08585 0.00000 0.00000 0.00000 0.00000 2.08585 A57 2.07667 -0.00000 0.00000 0.00000 0.00000 2.07667 A58 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A59 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A60 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 A61 2.09094 0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A63 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A64 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A65 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A66 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A67 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A70 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A71 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A72 2.10053 0.00000 0.00000 -0.00000 -0.00000 2.10053 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14171 0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01429 D2 3.07080 0.00000 0.00000 0.00000 0.00000 3.07080 D3 0.00509 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D4 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D5 -2.98066 0.00000 0.00000 -0.00000 -0.00000 -2.98066 D6 -0.93766 -0.00000 0.00000 -0.00000 -0.00000 -0.93766 D7 1.20681 0.00000 0.00000 0.00000 0.00000 1.20681 D8 0.00363 0.00000 0.00000 0.00000 0.00000 0.00363 D9 3.13511 0.00000 0.00000 0.00000 0.00000 3.13512 D10 -0.01236 -0.00000 0.00000 -0.00001 -0.00001 -0.01237 D11 3.13307 0.00000 0.00000 0.00000 0.00000 3.13307 D12 -0.01367 -0.00000 0.00000 -0.00001 -0.00001 -0.01368 D13 -3.03048 -0.00000 0.00000 -0.00001 -0.00001 -3.03049 D14 0.00623 0.00000 0.00000 0.00001 0.00001 0.00623 D15 -3.12546 0.00000 0.00000 0.00001 0.00001 -3.12546 D16 0.01733 0.00000 0.00000 0.00002 0.00002 0.01734 D17 -3.12789 0.00000 0.00000 0.00000 0.00000 -3.12788 D18 3.02010 0.00000 0.00000 0.00001 0.00001 3.02011 D19 -0.12512 -0.00000 0.00000 -0.00000 -0.00000 -0.12512 D20 1.72186 -0.00000 0.00000 -0.00000 -0.00000 1.72186 D21 -0.39539 -0.00000 0.00000 -0.00000 -0.00000 -0.39539 D22 -2.47517 -0.00000 0.00000 -0.00000 -0.00000 -2.47517 D23 -1.26793 0.00000 0.00000 0.00000 0.00000 -1.26793 D24 2.89800 0.00000 0.00000 0.00001 0.00001 2.89801 D25 0.81823 0.00000 0.00000 0.00000 0.00000 0.81823 D26 0.01973 -0.00000 0.00000 -0.00000 -0.00000 0.01973 D27 -3.06742 -0.00000 0.00000 -0.00000 -0.00000 -3.06743 D28 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D29 3.13181 0.00000 0.00000 0.00000 0.00000 3.13181 D30 1.18822 -0.00000 0.00000 -0.00001 -0.00001 1.18821 D31 -0.88393 0.00000 0.00000 -0.00001 -0.00001 -0.88393 D32 -2.98439 -0.00000 0.00000 -0.00001 -0.00001 -2.98439 D33 -3.00461 -0.00000 0.00000 -0.00001 -0.00001 -3.00461 D34 1.20643 -0.00000 0.00000 -0.00001 -0.00001 1.20642 D35 -0.89403 -0.00000 0.00000 -0.00001 -0.00001 -0.89404 D36 -0.91365 -0.00000 0.00000 -0.00001 -0.00001 -0.91366 D37 -2.98580 0.00000 0.00000 -0.00001 -0.00001 -2.98581 D38 1.19693 -0.00000 0.00000 -0.00001 -0.00001 1.19692 D39 -0.08733 0.00000 0.00000 0.00000 0.00000 -0.08733 D40 -3.10458 0.00000 0.00000 0.00000 0.00000 -3.10457 D41 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 D42 -1.11041 0.00000 0.00000 0.00000 0.00000 -1.11041 D43 -2.25957 -0.00000 0.00000 -0.00000 -0.00000 -2.25957 D44 1.00637 -0.00000 0.00000 0.00000 0.00000 1.00637 D45 0.20978 -0.00000 0.00000 0.00000 0.00000 0.20979 D46 -2.95504 -0.00000 0.00000 0.00000 0.00000 -2.95503 D47 -1.81693 0.00000 0.00000 0.00001 0.00001 -1.81692 D48 1.30144 0.00000 0.00000 0.00000 0.00000 1.30144 D49 2.37211 0.00000 0.00000 0.00001 0.00001 2.37212 D50 -0.79271 0.00000 0.00000 0.00000 0.00000 -0.79270 D51 -3.03835 0.00000 0.00000 0.00000 0.00000 -3.03835 D52 0.04213 -0.00000 0.00000 0.00000 0.00000 0.04213 D53 -0.01756 -0.00000 0.00000 -0.00000 -0.00000 -0.01756 D54 3.06292 -0.00000 0.00000 -0.00000 -0.00000 3.06292 D55 -0.00943 0.00000 0.00000 0.00000 0.00000 -0.00943 D56 3.06862 -0.00000 0.00000 -0.00000 -0.00000 3.06862 D57 -3.02821 0.00000 0.00000 0.00000 0.00000 -3.02820 D58 0.04985 0.00000 0.00000 0.00000 0.00000 0.04985 D59 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D60 -0.03890 0.00000 0.00000 0.00000 0.00000 -0.03890 D61 0.06295 0.00000 0.00000 0.00000 0.00000 0.06295 D62 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D63 -3.12169 0.00000 0.00000 0.00000 0.00000 -3.12169 D64 0.06251 -0.00000 0.00000 -0.00000 -0.00000 0.06251 D65 0.06275 -0.00000 0.00000 -0.00000 -0.00000 0.06275 D66 -3.03623 -0.00000 0.00000 -0.00000 -0.00000 -3.03623 D67 -0.03016 0.00000 0.00000 -0.00000 -0.00000 -0.03016 D68 3.06676 0.00000 0.00000 0.00000 0.00000 3.06676 D69 3.05076 -0.00000 0.00000 -0.00000 -0.00000 3.05076 D70 -0.02572 0.00000 0.00000 0.00000 0.00000 -0.02572 D71 0.03575 0.00000 0.00000 -0.00000 -0.00000 0.03575 D72 3.11584 -0.00000 0.00000 -0.00000 -0.00000 3.11584 D73 -3.08303 0.00000 0.00000 -0.00000 -0.00000 -3.08303 D74 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D75 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D76 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D77 -3.12597 0.00000 0.00000 0.00000 0.00000 -3.12597 D78 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D79 -3.09251 -0.00000 0.00000 -0.00000 -0.00000 -3.09251 D80 0.04654 -0.00000 0.00000 -0.00000 -0.00000 0.04654 D81 0.05615 0.00000 0.00000 0.00000 0.00000 0.05615 D82 -3.08799 0.00000 0.00000 0.00000 0.00000 -3.08799 D83 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D84 0.00428 0.00000 0.00000 0.00000 0.00000 0.00429 D85 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D88 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D90 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D93 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D94 -0.00383 0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D100 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D102 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 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=-1.392188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184975 5.354839 7.777431 2 9 0 0.038812 7.364659 1.077178 3 9 0 2.835340 10.169033 4.824956 4 8 0 2.573645 5.935296 5.054342 5 1 0 1.623314 5.757211 5.053325 6 7 0 4.937337 6.173810 1.641468 7 7 0 4.792270 8.217947 2.631722 8 7 0 4.642553 7.222737 3.549091 9 7 0 1.778251 7.734840 8.788962 10 7 0 0.069392 9.103467 16.076035 11 6 0 4.969242 7.528330 1.514418 12 6 0 4.719695 6.021362 2.936155 13 6 0 4.285589 7.530103 4.912507 14 6 0 2.767521 7.335508 5.159291 15 6 0 1.975959 8.100112 4.051271 16 6 0 1.293651 7.382841 3.066881 17 6 0 0.697986 8.071116 2.018430 18 6 0 0.722044 9.465778 1.943236 19 6 0 1.426066 10.148322 2.910253 20 6 0 2.051576 9.487421 3.931638 21 6 0 2.378631 7.854128 6.485765 22 6 0 2.094120 7.134402 7.629535 23 6 0 1.811323 5.509994 9.420856 24 6 0 1.630214 6.849323 9.789315 25 6 0 1.296180 7.312777 11.138925 26 6 0 1.192195 6.419898 12.215809 27 6 0 0.876712 6.874662 13.484956 28 6 0 0.658468 8.244065 13.700959 29 6 0 0.761306 9.146094 12.630138 30 6 0 1.077228 8.680185 11.365783 31 6 0 0.334766 8.716556 15.005614 32 1 0 5.137012 8.027411 0.569980 33 1 0 4.615006 5.090383 3.473985 34 1 0 1.263941 6.300067 3.069063 35 1 0 0.155967 9.959249 1.155052 36 1 0 2.324042 8.931867 6.597873 37 1 0 1.729755 4.631515 10.046459 38 1 0 1.362834 5.358233 12.068998 39 1 0 0.798977 6.179329 14.313511 40 1 0 0.592575 10.204100 12.799451 41 1 0 1.159339 9.369353 10.532500 42 1 0 4.572494 8.561985 5.106706 43 1 0 4.826697 6.865694 5.591179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317020 0.000000 3 F 5.684765 5.452607 0.000000 4 O 2.811265 4.928112 4.248015 0.000000 5 H 2.810359 4.572120 4.580975 0.966874 0.000000 6 N 6.774678 5.072681 5.524020 4.158321 4.774628 7 N 6.440007 5.073467 3.527972 4.000235 4.686327 8 N 5.235226 5.227325 3.684360 2.864204 3.677811 9 N 2.617828 7.914183 4.770333 4.221185 4.229658 10 N 9.348515 15.099341 11.634977 11.738242 11.623779 11 C 7.190378 4.952485 4.741994 4.561546 5.182274 12 C 5.505181 5.212572 4.931687 3.016563 3.760287 13 C 4.165590 5.724704 3.012447 2.343988 3.201669 14 C 3.334227 4.910229 2.853987 1.417461 1.952296 15 C 4.632977 3.624729 2.370139 2.459636 2.572480 16 C 5.205434 2.352417 3.637375 2.771962 2.587917 17 C 6.538761 1.348906 4.104403 4.158917 3.926956 18 C 7.285453 2.373092 3.642101 5.056848 4.923252 19 C 6.873344 3.610183 2.377513 4.864529 4.890146 20 C 5.646783 4.087209 1.369999 3.761730 3.918680 21 C 2.819991 5.913302 2.885421 2.401857 2.649424 22 C 1.788008 6.871004 4.198101 2.880871 2.958914 23 C 1.692493 8.729177 6.624013 4.452916 4.378560 24 C 2.566889 8.871272 6.092427 4.913805 4.860283 25 C 3.990378 10.140139 7.098832 6.368008 6.289779 26 C 4.671099 11.237970 8.448707 7.309573 7.205983 27 C 6.049567 12.445687 9.470201 8.650853 8.538063 28 C 6.765060 12.669538 9.339578 9.152176 9.049693 29 C 6.320538 11.711805 8.140570 8.425348 8.344799 30 C 5.016104 10.424217 6.934698 7.043293 6.977758 31 C 8.183583 13.997019 10.583400 10.572407 10.462606 32 H 8.234350 5.166056 5.290468 5.572907 6.131905 33 H 4.949206 5.644339 5.548425 2.716350 3.448071 34 H 4.889836 2.569417 4.530050 2.406183 2.088334 35 H 8.317053 2.598401 4.548763 6.102608 5.916652 36 H 3.769062 6.177094 2.221540 3.379975 3.599318 37 H 2.424647 9.527716 7.690937 5.228119 5.119561 38 H 4.369608 11.251617 8.819763 7.141742 7.031835 39 H 6.732096 13.311024 10.492721 9.430865 9.306383 40 H 7.160430 12.073971 8.283948 9.062784 8.991091 41 H 4.975807 9.730236 6.002044 6.618401 6.579073 42 H 4.808202 6.182634 2.383210 3.301156 4.070291 43 H 3.747143 6.599168 3.932512 2.496013 3.432155 6 7 8 9 10 6 N 0.000000 7 N 2.275993 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968897 6.872359 5.993557 0.000000 10 N 15.512463 14.277229 13.467564 7.608861 0.000000 11 C 1.360840 1.324861 2.083269 7.946324 15.444425 12 C 1.321675 2.218768 1.350905 6.770779 14.275193 13 C 3.600557 2.435536 1.442498 4.621209 12.036451 14 C 4.293335 3.356622 2.474108 3.783204 11.383360 15 C 4.276394 3.156043 2.851788 4.755863 12.216246 16 C 4.095120 3.623134 3.387227 5.753343 13.179433 17 C 4.659825 4.142565 4.315354 6.864413 14.109470 18 C 5.356941 4.312521 4.793787 7.139726 14.152499 19 C 5.453035 3.890405 4.394650 6.364602 13.276675 20 C 4.955050 3.288274 3.462412 5.171059 12.311087 21 C 5.730416 4.561980 3.761390 2.383150 9.943174 22 C 6.698027 5.782060 4.811687 1.343343 8.906184 23 C 8.410202 7.893756 6.739954 2.313076 7.761365 24 C 8.819342 7.943731 6.939310 1.344158 6.858584 25 C 10.235085 9.241995 8.295294 2.435745 5.393203 26 C 11.220666 10.394626 9.362773 3.716963 4.833588 27 C 12.539860 11.615881 10.631281 4.858501 3.511841 28 C 12.962485 11.815964 10.953377 5.063688 2.593563 29 C 12.125369 10.820279 10.061252 4.216686 3.514936 30 C 10.758469 9.502579 8.714147 2.832863 4.835429 31 C 14.361393 13.161730 12.330467 6.457102 1.168728 32 H 2.150301 2.099031 3.125234 8.883611 16.348590 33 H 2.153098 3.243838 2.133855 6.579462 13.984961 34 H 3.943071 4.039633 3.535077 5.919488 13.359166 35 H 6.117814 5.167977 5.774892 8.115195 14.945755 36 H 6.245170 4.725694 4.194245 2.555706 9.744150 37 H 9.127494 8.787481 7.577244 3.348772 7.688364 38 H 11.053309 10.440363 9.317819 4.071789 5.635256 39 H 13.330669 12.512656 11.477566 5.822305 3.491327 40 H 12.634112 11.178773 10.529008 4.856655 3.495871 41 H 10.175226 8.771899 8.093747 2.468726 5.655923 42 H 4.224259 2.508428 2.055397 4.695847 11.870018 43 H 4.011379 3.253945 2.081229 4.502695 11.729100 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466179 2.524027 0.000000 14 C 4.262612 3.237329 1.550259 0.000000 15 C 3.965135 3.618393 2.530025 1.561697 0.000000 16 C 3.992653 3.688969 3.518483 2.559827 1.396083 17 C 4.335005 4.606285 4.641043 3.832637 2.401354 18 C 4.687886 5.369460 5.026158 4.366353 2.807341 19 C 4.622424 5.280195 4.363595 3.843123 2.408209 20 C 4.265414 4.485912 3.127941 2.578844 1.394510 21 C 5.615309 4.630264 2.493316 1.476392 2.479801 22 C 6.768763 5.491841 3.513026 2.568271 3.708171 23 C 8.749737 7.125410 5.525219 4.733682 5.963913 24 C 8.948971 7.562818 5.594438 4.792386 5.882955 25 C 10.303833 8.981851 6.910288 6.158034 7.163577 26 C 11.402389 9.935495 8.008737 7.287965 8.372400 27 C 12.667670 11.259389 9.248618 8.550101 9.576246 28 C 12.946306 11.718148 9.534288 8.844980 9.740277 29 C 11.995128 10.927309 8.636771 7.944600 8.727337 30 C 10.654761 9.560101 7.298016 6.571589 7.392313 31 C 14.314419 13.121109 10.903553 10.235998 11.093743 32 H 1.081291 3.130043 4.453064 5.211045 4.702864 33 H 3.147852 1.080252 2.851333 3.360662 4.044292 34 H 4.201762 3.469521 3.747217 2.775238 2.170683 35 H 5.404269 6.285451 6.088760 5.453271 3.893180 36 H 5.899874 5.255318 2.941610 2.194209 2.701511 37 H 9.575048 7.837592 6.425851 5.680928 6.930661 38 H 11.362864 9.752799 8.029625 7.323033 8.495750 39 H 13.528773 12.035000 10.117309 9.434599 10.506582 40 H 12.396247 11.480985 9.110022 8.445783 9.103361 41 H 9.961452 9.032698 6.688841 5.966083 6.654636 42 H 3.759040 3.344805 1.088488 2.182874 2.840644 43 H 4.132722 2.788099 1.093084 2.155797 3.467248 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396895 0.000000 19 C 2.773076 2.374918 1.377184 0.000000 20 C 2.398231 2.738337 2.392042 1.367947 0.000000 21 C 3.617743 4.777943 5.096692 4.353733 3.049291 22 C 4.638996 5.857570 6.296976 5.639294 4.383258 23 C 6.644437 7.911686 8.529335 8.003153 6.783005 24 C 6.751965 7.921394 8.320551 7.631944 6.438128 25 C 8.072349 9.171497 9.461804 8.704495 7.566022 26 C 9.200024 10.342017 10.724933 10.027423 8.875569 27 C 10.438792 11.530164 11.830009 11.083456 9.973600 28 C 10.687787 11.683877 11.821197 10.984296 9.946172 29 C 9.739011 10.666205 10.691754 9.794005 8.800295 30 C 8.402483 9.374849 9.461908 8.589127 7.541054 31 C 12.051207 13.008285 13.089577 12.228599 11.232747 32 H 4.628327 4.669569 4.842177 4.873013 4.790854 33 H 4.056168 5.132880 6.053299 6.005821 5.110241 34 H 1.083184 2.135592 3.403361 3.854942 3.394648 35 H 3.404011 2.145752 1.088665 2.174771 3.394906 36 H 3.991127 4.935205 4.951475 3.985557 2.737095 37 H 7.514952 8.794581 9.489352 9.025122 7.815013 38 H 9.227239 10.431476 10.945940 10.335936 9.151022 39 H 11.321653 12.440180 12.799624 12.090511 10.967943 40 H 10.157457 10.990503 10.882063 9.924418 9.015566 41 H 7.726561 8.624828 8.600930 7.666589 6.661937 42 H 4.037583 4.978977 5.064618 4.152214 2.931253 43 H 4.372864 5.591408 6.075863 5.433903 4.162791 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798889 2.434647 0.000000 24 C 3.533158 2.227359 1.400844 0.000000 25 C 4.807979 3.603380 2.543061 1.465543 0.000000 26 C 6.024786 4.728414 3.003832 2.502826 1.402756 27 C 7.225219 5.986277 4.387793 3.771760 2.423171 28 C 7.427654 6.336769 5.208023 4.265039 2.799642 29 C 6.483690 5.552416 4.962182 3.755054 2.422985 30 C 5.117675 4.169300 3.791009 2.478528 1.403285 31 C 8.803919 7.746294 6.606949 5.689860 4.224475 32 H 6.529564 7.739119 9.784457 9.933864 11.267887 33 H 4.659451 5.272710 6.588018 7.203211 8.643203 34 H 3.915545 4.709906 6.424104 6.752601 8.133222 35 H 6.147217 7.324966 9.532030 9.294920 10.391421 36 H 1.084929 2.085203 4.465571 3.873459 4.929412 37 H 4.846113 3.498389 1.081554 2.234883 2.927564 38 H 6.199502 4.837189 2.690136 2.737115 2.165577 39 H 8.159281 6.874962 5.040926 4.648462 3.407332 40 H 6.969577 6.197235 5.910574 4.625164 3.407661 41 H 4.489838 3.781009 4.068844 2.669194 2.148484 42 H 2.686243 3.813790 5.962432 5.789391 6.977279 43 H 2.787529 3.419660 5.059331 5.276564 6.591049 26 27 28 29 30 26 C 0.000000 27 C 1.384585 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400444 13.648281 13.875407 12.878107 11.552372 33 H 9.481706 10.834115 11.410123 10.730095 9.363922 34 H 9.147813 10.438915 10.825108 9.988326 8.633388 35 H 11.659379 12.730306 12.672575 11.519777 10.331687 36 H 6.257178 7.332037 7.328100 6.235082 4.934658 37 H 2.862405 4.193167 5.249147 5.291002 4.307915 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084672 2.147699 41 H 3.396159 3.875610 3.399453 2.146709 1.084461 42 H 8.158082 9.311334 9.448908 8.453896 7.169860 43 H 7.569285 8.826901 9.221853 8.442427 7.120179 31 32 33 34 35 31 C 0.000000 32 H 15.229051 0.000000 33 H 12.823730 4.163156 0.000000 34 H 12.214091 4.922379 3.585657 0.000000 35 H 13.907348 5.374488 6.997595 4.275589 0.000000 36 H 8.642550 6.713146 5.455657 4.527989 5.948140 37 H 6.574706 10.627566 7.192542 7.189235 10.484211 38 H 4.578096 12.393399 9.193619 9.049623 11.905466 39 H 2.670583 14.529921 11.543102 11.254705 13.705703 40 H 2.673276 13.226861 11.370769 10.505840 11.655154 41 H 4.595085 10.810851 8.948400 8.070586 9.449406 42 H 10.768965 4.602861 3.836614 4.496085 6.088811 43 H 10.594089 5.163169 2.771111 4.401618 7.145980 36 37 38 39 40 36 H 0.000000 37 H 5.544272 0.000000 38 H 6.605149 2.180232 0.000000 39 H 8.332668 4.633552 2.455600 0.000000 40 H 6.563241 6.318690 4.960775 4.305085 0.000000 41 H 4.126647 4.796740 4.300154 4.960056 2.481349 42 H 2.723220 6.923216 8.308999 10.231410 8.815590 43 H 3.397909 5.867890 7.498862 9.631859 9.001774 41 42 43 41 H 0.000000 42 H 6.460705 0.000000 43 H 6.643379 1.782340 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): 0.3452726 0.0570149 0.0542866 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 2809.5638632934 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= -0.000000 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 3.55D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2699 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2900 228. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000483 0.000000255 0.000000549 2 9 0.000001886 -0.000001716 -0.000000697 3 9 0.000000622 -0.000000618 -0.000000625 4 8 0.000000521 -0.000000508 0.000000693 5 1 0.000000499 -0.000000611 0.000000364 6 7 0.000001130 -0.000001674 0.000001159 7 7 0.000002207 -0.000001220 0.000000871 8 7 0.000000496 -0.000000983 0.000000681 9 7 -0.000000719 0.000000604 -0.000000059 10 7 -0.000002986 0.000002751 -0.000001158 11 6 0.000001643 -0.000001782 0.000001091 12 6 0.000002274 -0.000001234 0.000001450 13 6 0.000000519 -0.000000573 0.000000688 14 6 0.000000420 -0.000000438 0.000000219 15 6 0.000000861 -0.000000823 -0.000000400 16 6 0.000001268 -0.000001175 -0.000000085 17 6 0.000001765 -0.000001302 -0.000000461 18 6 0.000001669 -0.000001456 -0.000001057 19 6 0.000001282 -0.000001188 -0.000001083 20 6 0.000001206 -0.000000924 -0.000000426 21 6 0.000000181 -0.000000108 0.000000095 22 6 -0.000000124 0.000000120 0.000000124 23 6 -0.000000779 0.000000735 0.000000578 24 6 -0.000001011 0.000000881 -0.000000089 25 6 -0.000001397 0.000001265 -0.000000250 26 6 -0.000001815 0.000001622 0.000000108 27 6 -0.000002179 0.000001903 -0.000000307 28 6 -0.000002227 0.000002097 -0.000000693 29 6 -0.000001859 0.000001681 -0.000000930 30 6 -0.000001467 0.000001380 -0.000000660 31 6 -0.000002721 0.000002440 -0.000000934 32 1 0.000002078 -0.000001953 0.000000884 33 1 0.000001147 -0.000001079 0.000001504 34 1 0.000001256 -0.000001130 0.000000082 35 1 0.000002007 -0.000001615 -0.000001364 36 1 0.000000119 -0.000000119 -0.000000328 37 1 -0.000001081 0.000000957 0.000000738 38 1 -0.000001764 0.000001534 0.000000382 39 1 -0.000002490 0.000002208 -0.000000032 40 1 -0.000001899 0.000001792 -0.000001298 41 1 -0.000001168 0.000001086 -0.000000844 42 1 0.000000654 -0.000000606 0.000000552 43 1 0.000000459 -0.000000477 0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002986 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000090 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= 9.55D-12 DEPred=-1.39D-11 R=-6.86D-01 Trust test=-6.86D-01 RLast= 3.82D-05 DXMaxT set to 8.83D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00188 0.00424 0.00611 0.00963 0.01132 Eigenvalues --- 0.01268 0.01529 0.01565 0.01655 0.01799 Eigenvalues --- 0.01810 0.01830 0.02004 0.02041 0.02047 Eigenvalues --- 0.02079 0.02119 0.02126 0.02128 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02229 Eigenvalues --- 0.02262 0.02291 0.02327 0.02444 0.02465 Eigenvalues --- 0.02484 0.02816 0.03584 0.04583 0.05186 Eigenvalues --- 0.05533 0.06403 0.06826 0.07052 0.07428 Eigenvalues --- 0.08432 0.08481 0.09224 0.12759 0.13767 Eigenvalues --- 0.15216 0.15764 0.15878 0.15975 0.15995 Eigenvalues --- 0.16002 0.16005 0.16010 0.16036 0.16225 Eigenvalues --- 0.16314 0.17553 0.20271 0.21444 0.22080 Eigenvalues --- 0.22909 0.23007 0.23383 0.23648 0.23800 Eigenvalues --- 0.24000 0.24335 0.24770 0.24877 0.24989 Eigenvalues --- 0.25017 0.25241 0.25442 0.26057 0.26078 Eigenvalues --- 0.26433 0.30443 0.32076 0.33285 0.34115 Eigenvalues --- 0.34236 0.34688 0.34853 0.35037 0.35070 Eigenvalues --- 0.35142 0.35188 0.35288 0.35469 0.35604 Eigenvalues --- 0.35785 0.36216 0.36385 0.37864 0.39960 Eigenvalues --- 0.40123 0.41439 0.41611 0.41789 0.42306 Eigenvalues --- 0.43366 0.43987 0.44701 0.45012 0.45253 Eigenvalues --- 0.46167 0.46352 0.46673 0.46787 0.48955 Eigenvalues --- 0.49437 0.50985 0.51208 0.51855 0.52361 Eigenvalues --- 0.53261 0.54357 0.54736 0.54875 0.56206 Eigenvalues --- 0.58940 0.65501 1.22479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.47775134D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87685266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000673 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 3.37885 -0.00000 0.00000 0.00000 0.00000 3.37885 R2 3.19835 0.00000 0.00000 0.00000 0.00000 3.19835 R3 2.54906 0.00000 0.00000 0.00000 0.00000 2.54906 R4 2.58892 -0.00000 0.00000 -0.00000 -0.00000 2.58892 R5 1.82713 0.00000 0.00000 0.00000 0.00000 1.82713 R6 2.67861 0.00000 0.00000 0.00000 0.00000 2.67861 R7 2.57162 -0.00000 0.00000 -0.00000 -0.00000 2.57162 R8 2.49760 -0.00000 0.00000 -0.00000 -0.00000 2.49760 R9 2.57338 -0.00000 0.00000 -0.00000 -0.00000 2.57338 R10 2.50363 0.00000 0.00000 -0.00000 -0.00000 2.50363 R11 2.55284 0.00000 0.00000 0.00000 0.00000 2.55284 R12 2.72593 0.00000 0.00000 0.00000 0.00000 2.72593 R13 2.53855 0.00000 0.00000 -0.00000 -0.00000 2.53855 R14 2.54009 -0.00000 0.00000 -0.00000 -0.00000 2.54009 R15 2.20858 -0.00000 0.00000 0.00000 0.00000 2.20858 R16 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 R17 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R18 2.92956 0.00000 0.00000 0.00000 0.00000 2.92957 R19 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R20 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R21 2.95118 -0.00000 0.00000 -0.00000 -0.00000 2.95118 R22 2.78998 0.00000 0.00000 0.00000 0.00000 2.78998 R23 2.63821 -0.00000 0.00000 -0.00000 -0.00000 2.63821 R24 2.63524 -0.00000 0.00000 0.00000 0.00000 2.63524 R25 2.62379 -0.00000 0.00000 -0.00000 -0.00000 2.62379 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.63975 -0.00000 0.00000 0.00000 0.00000 2.63975 R28 2.60250 -0.00000 0.00000 -0.00000 -0.00000 2.60250 R29 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R30 2.58505 0.00000 0.00000 0.00000 0.00000 2.58505 R31 2.60971 -0.00000 0.00000 -0.00000 -0.00000 2.60971 R32 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R33 2.64721 0.00000 0.00000 0.00000 0.00000 2.64721 R34 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R35 2.76947 -0.00000 0.00000 -0.00000 -0.00000 2.76947 R36 2.65083 0.00000 0.00000 -0.00000 -0.00000 2.65083 R37 2.65182 0.00000 0.00000 0.00000 0.00000 2.65182 R38 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R39 2.05086 0.00000 0.00000 -0.00000 -0.00000 2.05086 R40 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R41 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65296 -0.00000 0.00000 -0.00000 -0.00000 2.65296 R43 2.69255 0.00000 0.00000 -0.00000 -0.00000 2.69255 R44 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R45 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R46 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.54865 -0.00000 0.00000 -0.00000 -0.00000 1.54865 A2 1.89279 0.00000 0.00000 0.00000 0.00000 1.89279 A3 1.78250 -0.00000 0.00000 -0.00000 -0.00000 1.78250 A4 1.77461 -0.00000 0.00000 -0.00000 -0.00000 1.77460 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10390 -0.00000 0.00000 -0.00000 -0.00000 2.10390 A7 2.25554 0.00000 0.00000 0.00000 0.00000 2.25554 A8 1.95386 -0.00000 0.00000 -0.00000 -0.00000 1.95386 A9 2.02221 0.00000 0.00000 0.00000 0.00000 2.02221 A10 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A11 2.11423 -0.00000 0.00000 -0.00000 -0.00000 2.11423 A12 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A13 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A14 2.13530 0.00000 0.00000 0.00000 0.00000 2.13530 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.88116 -0.00000 0.00000 -0.00000 -0.00000 1.88116 A17 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A18 1.92698 -0.00000 0.00000 -0.00000 -0.00000 1.92698 A19 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88558 A20 1.91237 0.00000 0.00000 -0.00000 -0.00000 1.91237 A21 1.81950 0.00000 0.00000 0.00000 0.00000 1.81950 A22 1.94098 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A23 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A24 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A25 1.93571 -0.00000 0.00000 -0.00000 -0.00000 1.93571 A26 1.90918 0.00000 0.00000 0.00000 0.00000 1.90918 A27 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A28 2.11818 0.00000 0.00000 0.00000 0.00000 2.11818 A29 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 A30 2.07994 -0.00000 0.00000 -0.00000 -0.00000 2.07994 A31 2.12417 0.00000 0.00000 -0.00000 -0.00000 2.12417 A32 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A33 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A34 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08719 A35 2.12725 0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.05536 -0.00000 0.00000 -0.00000 -0.00000 2.05536 A37 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A38 2.15259 -0.00000 0.00000 -0.00000 -0.00000 2.15259 A39 2.11599 0.00000 0.00000 0.00000 0.00000 2.11599 A40 2.06013 0.00000 0.00000 0.00000 0.00000 2.06013 A41 2.10376 -0.00000 0.00000 -0.00000 -0.00000 2.10376 A42 2.11753 -0.00000 0.00000 -0.00000 -0.00000 2.11753 A43 2.23358 -0.00000 0.00000 -0.00000 -0.00000 2.23358 A44 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 A45 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A46 1.96646 0.00000 0.00000 0.00000 0.00000 1.96646 A47 2.18553 -0.00000 0.00000 -0.00000 -0.00000 2.18553 A48 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A49 1.95152 -0.00000 0.00000 0.00000 0.00000 1.95152 A50 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A51 2.23277 -0.00000 0.00000 -0.00000 -0.00000 2.23277 A52 2.00410 0.00000 0.00000 0.00000 0.00000 2.00410 A53 2.09685 -0.00000 0.00000 -0.00000 -0.00000 2.09685 A54 2.18222 -0.00000 0.00000 0.00000 0.00000 2.18222 A55 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A56 2.08585 0.00000 0.00000 0.00000 0.00000 2.08585 A57 2.07667 -0.00000 0.00000 0.00000 0.00000 2.07667 A58 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A59 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A60 2.07274 0.00000 0.00000 -0.00000 -0.00000 2.07274 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A63 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A64 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A65 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A66 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A67 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A70 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A71 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A72 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 -0.01429 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D2 3.07080 -0.00000 0.00000 -0.00000 -0.00000 3.07080 D3 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D4 3.13700 0.00000 0.00000 0.00000 0.00000 3.13701 D5 -2.98066 -0.00000 0.00000 -0.00000 -0.00000 -2.98066 D6 -0.93766 0.00000 0.00000 0.00000 0.00000 -0.93766 D7 1.20681 0.00000 0.00000 -0.00000 -0.00000 1.20681 D8 0.00363 -0.00000 0.00000 -0.00000 -0.00000 0.00363 D9 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D10 -0.01237 0.00000 0.00000 0.00001 0.00001 -0.01236 D11 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13307 D12 -0.01368 0.00000 0.00000 0.00001 0.00001 -0.01367 D13 -3.03049 0.00000 0.00000 0.00001 0.00001 -3.03048 D14 0.00623 -0.00000 0.00000 -0.00001 -0.00001 0.00623 D15 -3.12546 -0.00000 0.00000 -0.00001 -0.00001 -3.12546 D16 0.01734 -0.00000 0.00000 -0.00002 -0.00002 0.01733 D17 -3.12788 -0.00000 0.00000 -0.00001 -0.00001 -3.12789 D18 3.02011 -0.00000 0.00000 -0.00001 -0.00001 3.02009 D19 -0.12512 0.00000 0.00000 0.00000 0.00000 -0.12512 D20 1.72186 0.00000 0.00000 0.00001 0.00001 1.72186 D21 -0.39539 0.00000 0.00000 0.00000 0.00000 -0.39539 D22 -2.47517 0.00000 0.00000 0.00001 0.00001 -2.47516 D23 -1.26793 -0.00000 0.00000 -0.00000 -0.00000 -1.26793 D24 2.89801 -0.00000 0.00000 -0.00000 -0.00000 2.89800 D25 0.81823 -0.00000 0.00000 -0.00000 -0.00000 0.81823 D26 0.01973 0.00000 0.00000 0.00000 0.00000 0.01973 D27 -3.06743 0.00000 0.00000 0.00000 0.00000 -3.06742 D28 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D29 3.13181 -0.00000 0.00000 -0.00000 -0.00000 3.13181 D30 1.18821 0.00000 0.00000 0.00001 0.00001 1.18822 D31 -0.88393 0.00000 0.00000 0.00001 0.00001 -0.88393 D32 -2.98439 -0.00000 0.00000 0.00001 0.00001 -2.98439 D33 -3.00461 0.00000 0.00000 0.00001 0.00001 -3.00461 D34 1.20642 0.00000 0.00000 0.00001 0.00001 1.20643 D35 -0.89404 0.00000 0.00000 0.00001 0.00001 -0.89403 D36 -0.91366 0.00000 0.00000 0.00001 0.00001 -0.91365 D37 -2.98581 0.00000 0.00000 0.00001 0.00001 -2.98580 D38 1.19692 -0.00000 0.00000 0.00001 0.00001 1.19693 D39 -0.08733 -0.00000 0.00000 -0.00000 -0.00000 -0.08733 D40 -3.10457 -0.00000 0.00000 -0.00000 -0.00000 -3.10458 D41 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 D42 -1.11041 0.00000 0.00000 -0.00000 -0.00000 -1.11041 D43 -2.25957 0.00000 0.00000 0.00000 0.00000 -2.25957 D44 1.00637 -0.00000 0.00000 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-0.00000 0.04654 D81 0.05615 -0.00000 0.00000 -0.00000 -0.00000 0.05615 D82 -3.08799 -0.00000 0.00000 -0.00000 -0.00000 -3.08799 D83 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D84 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00428 D85 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13477 D87 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D88 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D89 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D90 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D91 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14034 0.00000 0.00000 -0.00000 -0.00000 -3.14034 D93 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D97 3.13935 -0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D102 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.933507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184965 5.354837 7.777430 2 9 0 0.038815 7.364653 1.077175 3 9 0 2.835337 10.169031 4.824955 4 8 0 2.573640 5.935293 5.054343 5 1 0 1.623308 5.757210 5.053326 6 7 0 4.937331 6.173823 1.641462 7 7 0 4.792284 8.217954 2.631733 8 7 0 4.642556 7.222739 3.549094 9 7 0 1.778246 7.734839 8.788962 10 7 0 0.069401 9.103470 16.076036 11 6 0 4.969244 7.528345 1.514423 12 6 0 4.719699 6.021368 2.936150 13 6 0 4.285588 7.530097 4.912511 14 6 0 2.767518 7.335505 5.159291 15 6 0 1.975959 8.100108 4.051270 16 6 0 1.293651 7.382837 3.066880 17 6 0 0.697987 8.071111 2.018427 18 6 0 0.722046 9.465773 1.943232 19 6 0 1.426067 10.148318 2.910249 20 6 0 2.051576 9.487418 3.931635 21 6 0 2.378627 7.854126 6.485765 22 6 0 2.094115 7.134401 7.629534 23 6 0 1.811320 5.509994 9.420856 24 6 0 1.630210 6.849323 9.789315 25 6 0 1.296178 7.312777 11.138925 26 6 0 1.192194 6.419899 12.215809 27 6 0 0.876714 6.874664 13.484957 28 6 0 0.658472 8.244067 13.700960 29 6 0 0.761310 9.146095 12.630138 30 6 0 1.077229 8.680186 11.365783 31 6 0 0.334773 8.716558 15.005615 32 1 0 5.137015 8.027431 0.569988 33 1 0 4.615007 5.090385 3.473973 34 1 0 1.263940 6.300063 3.069064 35 1 0 0.155971 9.959244 1.155046 36 1 0 2.324039 8.931865 6.597872 37 1 0 1.729752 4.631515 10.046460 38 1 0 1.362831 5.358233 12.068998 39 1 0 0.798978 6.179331 14.313512 40 1 0 0.592580 10.204102 12.799452 41 1 0 1.159340 9.369354 10.532500 42 1 0 4.572496 8.561976 5.106717 43 1 0 4.826693 6.865682 5.591179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317016 0.000000 3 F 5.684765 5.452607 0.000000 4 O 2.811263 4.928110 4.248016 0.000000 5 H 2.810357 4.572118 4.580975 0.966874 0.000000 6 N 6.774685 5.072668 5.524010 4.158328 4.774634 7 N 6.440012 5.073484 3.527968 4.000246 4.686340 8 N 5.235231 5.227327 3.684358 2.864212 3.677818 9 N 2.617828 7.914184 4.770333 4.221184 4.229657 10 N 9.348515 15.099346 11.634976 11.738240 11.623779 11 C 7.190383 4.952486 4.741983 4.561554 5.182282 12 C 5.505191 5.212570 4.931684 3.016575 3.760299 13 C 4.165590 5.724705 3.012452 2.343989 3.201670 14 C 3.334226 4.910228 2.853988 1.417462 1.952296 15 C 4.632976 3.624729 2.370139 2.459635 2.572480 16 C 5.205430 2.352417 3.637375 2.771961 2.587915 17 C 6.538758 1.348906 4.104403 4.158915 3.926954 18 C 7.285451 2.373092 3.642101 5.056847 4.923251 19 C 6.873342 3.610183 2.377513 4.864529 4.890144 20 C 5.646782 4.087209 1.369999 3.761730 3.918680 21 C 2.819991 5.913302 2.885422 2.401857 2.649423 22 C 1.788008 6.871003 4.198101 2.880870 2.958913 23 C 1.692493 8.729177 6.624013 4.452914 4.378560 24 C 2.566889 8.871272 6.092427 4.913803 4.860283 25 C 3.990378 10.140141 7.098832 6.368006 6.289779 26 C 4.671099 11.237972 8.448707 7.309571 7.205983 27 C 6.049567 12.445690 9.470200 8.650851 8.538062 28 C 6.765060 12.669542 9.339577 9.152174 9.049693 29 C 6.320538 11.711809 8.140570 8.425346 8.344799 30 C 5.016104 10.424220 6.934698 7.043291 6.977758 31 C 8.183583 13.997023 10.583399 10.572406 10.462606 32 H 8.234353 5.166058 5.290454 5.572914 6.131913 33 H 4.949220 5.644331 5.548425 2.716361 3.448082 34 H 4.889831 2.569417 4.530050 2.406180 2.088332 35 H 8.317051 2.598401 4.548762 6.102607 5.916650 36 H 3.769062 6.177095 2.221540 3.379974 3.599317 37 H 2.424647 9.527716 7.690937 5.228118 5.119562 38 H 4.369608 11.251618 8.819763 7.141739 7.031834 39 H 6.732096 13.311027 10.492720 9.430863 9.306382 40 H 7.160430 12.073976 8.283948 9.062783 8.991091 41 H 4.975807 9.730240 6.002043 6.618400 6.579073 42 H 4.808197 6.182641 2.383219 3.301157 4.070292 43 H 3.747142 6.599165 3.932520 2.496010 3.432153 6 7 8 9 10 6 N 0.000000 7 N 2.275994 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968898 6.872357 5.993558 0.000000 10 N 15.512463 14.277222 13.467561 7.608861 0.000000 11 C 1.360840 1.324861 2.083268 7.946322 15.444419 12 C 1.321675 2.218768 1.350905 6.770785 14.275197 13 C 3.600556 2.435536 1.442498 4.621207 12.036447 14 C 4.293334 3.356627 2.474110 3.783204 11.383359 15 C 4.276386 3.156051 2.851788 4.755863 12.216248 16 C 4.095112 3.623149 3.387230 5.753343 13.179435 17 C 4.659811 4.142580 4.315356 6.864413 14.109474 18 C 5.356923 4.312531 4.793787 7.139727 14.152504 19 C 5.453018 3.890410 4.394648 6.364603 13.276679 20 C 4.955036 3.288277 3.462410 5.171060 12.311089 21 C 5.730415 4.561981 3.761391 2.383150 9.943174 22 C 6.698029 5.782061 4.811689 1.343343 8.906183 23 C 8.410207 7.893757 6.739955 2.313076 7.761365 24 C 8.819345 7.943730 6.939310 1.344158 6.858584 25 C 10.235087 9.241992 8.295293 2.435745 5.393203 26 C 11.220670 10.394622 9.362773 3.716963 4.833588 27 C 12.539863 11.615877 10.631279 4.858501 3.511841 28 C 12.962486 11.815958 10.953375 5.063688 2.593563 29 C 12.125368 10.820273 10.061249 4.216686 3.514935 30 C 10.758469 9.502574 8.714146 2.832863 4.835429 31 C 14.361393 13.161723 12.330465 6.457102 1.168728 32 H 2.150301 2.099030 3.125234 8.883606 16.348581 33 H 2.153098 3.243838 2.133855 6.579472 13.984970 34 H 3.943068 4.039650 3.535082 5.919487 13.359168 35 H 6.117795 5.167987 5.774891 8.115196 14.945762 36 H 6.245166 4.725692 4.194244 2.555706 9.744149 37 H 9.127501 8.787481 7.577245 3.348772 7.688364 38 H 11.053314 10.440361 9.317819 4.071789 5.635256 39 H 13.330673 12.512651 11.477565 5.822304 3.491327 40 H 12.634110 11.178765 10.529005 4.856654 3.495871 41 H 10.175224 8.771894 8.093745 2.468726 5.655922 42 H 4.224260 2.508426 2.055396 4.695841 11.870007 43 H 4.011380 3.253943 2.081228 4.502697 11.729099 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524028 0.000000 14 C 4.262611 3.237333 1.550259 0.000000 15 C 3.965131 3.618393 2.530027 1.561696 0.000000 16 C 3.992654 3.688970 3.518484 2.559826 1.396082 17 C 4.335003 4.606282 4.641044 3.832636 2.401354 18 C 4.687878 5.369455 5.026160 4.366352 2.807341 19 C 4.622412 5.280190 4.363598 3.843123 2.408209 20 C 4.265404 4.485909 3.127943 2.578844 1.394510 21 C 5.615307 4.630268 2.493316 1.476392 2.479801 22 C 6.768763 5.491848 3.513026 2.568271 3.708171 23 C 8.749738 7.125418 5.525215 4.733681 5.963913 24 C 8.948970 7.562825 5.594435 4.792385 5.882956 25 C 10.303830 8.981856 6.910284 6.158033 7.163578 26 C 11.402387 9.935502 8.008733 7.287964 8.372401 27 C 12.667667 11.259395 9.248613 8.550100 9.576247 28 C 12.946301 11.718152 9.534284 8.844979 9.740278 29 C 11.995122 10.927313 8.636768 7.944599 8.727339 30 C 10.654756 9.560105 7.298013 6.571589 7.392314 31 C 14.314413 13.121113 10.903549 10.235997 11.093745 32 H 1.081291 3.130042 4.453063 5.211044 4.702858 33 H 3.147852 1.080251 2.851333 3.360666 4.044290 34 H 4.201769 3.469525 3.747217 2.775237 2.170683 35 H 5.404259 6.285444 6.088762 5.453270 3.893180 36 H 5.899868 5.255320 2.941610 2.194209 2.701512 37 H 9.575051 7.837600 6.425847 5.680928 6.930661 38 H 11.362864 9.752806 8.029621 7.323032 8.495751 39 H 13.528771 12.035006 10.117304 9.434598 10.506583 40 H 12.396239 11.480988 9.110019 8.445783 9.103363 41 H 9.961446 9.032702 6.688839 5.966083 6.654637 42 H 3.759040 3.344805 1.088488 2.182875 2.840650 43 H 4.132721 2.788098 1.093084 2.155798 3.467249 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396895 0.000000 19 C 2.773076 2.374918 1.377184 0.000000 20 C 2.398231 2.738337 2.392042 1.367947 0.000000 21 C 3.617742 4.777942 5.096692 4.353734 3.049292 22 C 4.638995 5.857569 6.296976 5.639294 4.383258 23 C 6.644436 7.911686 8.529336 8.003154 6.783006 24 C 6.751965 7.921395 8.320552 7.631945 6.438128 25 C 8.072349 9.171498 9.461807 8.704497 7.566023 26 C 9.200025 10.342018 10.724935 10.027425 8.875570 27 C 10.438793 11.530166 11.830012 11.083458 9.973602 28 C 10.687789 11.683880 11.821201 10.984299 9.946173 29 C 9.739013 10.666208 10.691758 9.794008 8.800297 30 C 8.402484 9.374852 9.461911 8.589130 7.541056 31 C 12.051209 13.008288 13.089582 12.228603 11.232749 32 H 4.628328 4.669566 4.842166 4.872998 4.790842 33 H 4.056164 5.132873 6.053291 6.005815 5.110238 34 H 1.083184 2.135592 3.403361 3.854942 3.394647 35 H 3.404011 2.145752 1.088665 2.174771 3.394906 36 H 3.991127 4.935206 4.951477 3.985559 2.737096 37 H 7.514952 8.794582 9.489353 9.025123 7.815014 38 H 9.227239 10.431477 10.945942 10.335937 9.151022 39 H 11.321654 12.440182 12.799627 12.090513 10.967944 40 H 10.157460 10.990507 10.882068 9.924421 9.015568 41 H 7.726563 8.624831 8.600933 7.666592 6.661939 42 H 4.037590 4.978985 5.064627 4.152224 2.931262 43 H 4.372862 5.591406 6.075864 5.433906 4.162794 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798889 2.434647 0.000000 24 C 3.533157 2.227359 1.400844 0.000000 25 C 4.807978 3.603379 2.543061 1.465542 0.000000 26 C 6.024786 4.728413 3.003832 2.502826 1.402756 27 C 7.225218 5.986276 4.387793 3.771759 2.423171 28 C 7.427653 6.336769 5.208023 4.265039 2.799642 29 C 6.483689 5.552416 4.962182 3.755054 2.422985 30 C 5.117674 4.169300 3.791009 2.478528 1.403285 31 C 8.803918 7.746294 6.606949 5.689860 4.224475 32 H 6.529559 7.739117 9.784457 9.933861 11.267882 33 H 4.659458 5.272721 6.588031 7.203222 8.643213 34 H 3.915544 4.709905 6.424103 6.752600 8.133221 35 H 6.147217 7.324966 9.532031 9.294922 10.391424 36 H 1.084929 2.085202 4.465571 3.873459 4.929412 37 H 4.846113 3.498389 1.081554 2.234883 2.927564 38 H 6.199502 4.837188 2.690136 2.737115 2.165577 39 H 8.159280 6.874961 5.040925 4.648462 3.407332 40 H 6.969576 6.197235 5.910574 4.625164 3.407661 41 H 4.489838 3.781009 4.068844 2.669194 2.148484 42 H 2.686240 3.813785 5.962423 5.789383 6.977269 43 H 2.787532 3.419662 5.059328 5.276563 6.591048 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400440 13.648276 13.875399 12.878098 11.552364 33 H 9.481717 10.834125 11.410133 10.730103 9.363931 34 H 9.147812 10.438915 10.825108 9.988327 8.633388 35 H 11.659382 12.730310 12.672580 11.519782 10.331691 36 H 6.257177 7.332036 7.328099 6.235082 4.934658 37 H 2.862405 4.193167 5.249147 5.291002 4.307915 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084672 2.147699 41 H 3.396159 3.875610 3.399453 2.146708 1.084461 42 H 8.158072 9.311323 9.448898 8.453887 7.169852 43 H 7.569283 8.826899 9.221852 8.442427 7.120179 31 32 33 34 35 31 C 0.000000 32 H 15.229042 0.000000 33 H 12.823739 4.163155 0.000000 34 H 12.214092 4.922386 3.585655 0.000000 35 H 13.907353 5.374475 6.997586 4.275589 0.000000 36 H 8.642550 6.713138 5.455662 4.527989 5.948141 37 H 6.574706 10.627568 7.192554 7.189235 10.484213 38 H 4.578096 12.393398 9.193631 9.049621 11.905468 39 H 2.670584 14.529916 11.543114 11.254705 13.705707 40 H 2.673276 13.226850 11.370777 10.505841 11.655160 41 H 4.595085 10.810841 8.948408 8.070587 9.449410 42 H 10.768954 4.602860 3.836614 4.496090 6.088821 43 H 10.594087 5.163169 2.771110 4.401613 7.145981 36 37 38 39 40 36 H 0.000000 37 H 5.544271 0.000000 38 H 6.605148 2.180232 0.000000 39 H 8.332667 4.633552 2.455600 0.000000 40 H 6.563240 6.318690 4.960775 4.305085 0.000000 41 H 4.126647 4.796740 4.300154 4.960056 2.481349 42 H 2.723219 6.923206 8.308988 10.231398 8.815581 43 H 3.397914 5.867885 7.498859 9.631856 9.001775 41 42 43 41 H 0.000000 42 H 6.460698 0.000000 43 H 6.643381 1.782340 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): 0.3452728 0.0570149 0.0542866 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 2809.5637671005 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.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 95. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3395 690. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 95. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1684 174. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 0.000000353 0.000000893 2 9 0.000001866 -0.000001727 -0.000000677 3 9 0.000000737 -0.000000701 -0.000000606 4 8 0.000000775 -0.000000557 0.000000565 5 1 0.000000507 -0.000000490 0.000000334 6 7 0.000002255 -0.000001504 0.000001462 7 7 0.000000450 -0.000001335 0.000000492 8 7 0.000002038 -0.000001029 0.000001217 9 7 -0.000000607 0.000000537 0.000000040 10 7 -0.000003006 0.000002743 -0.000001166 11 6 0.000002086 -0.000001773 0.000000882 12 6 0.000000150 -0.000001195 0.000001154 13 6 0.000000766 -0.000000631 0.000000807 14 6 0.000000569 -0.000000777 0.000000135 15 6 0.000001022 -0.000000771 -0.000000143 16 6 0.000001216 -0.000001260 -0.000000333 17 6 0.000001666 -0.000001329 -0.000000619 18 6 0.000001629 -0.000001663 -0.000001110 19 6 0.000001316 -0.000000773 -0.000001116 20 6 0.000001258 -0.000000923 -0.000000315 21 6 0.000000204 -0.000000102 0.000000120 22 6 -0.000000387 0.000000048 -0.000000053 23 6 -0.000001104 0.000000787 0.000000380 24 6 -0.000000833 0.000000801 0.000000032 25 6 -0.000001391 0.000001228 -0.000000258 26 6 -0.000001811 0.000001644 0.000000039 27 6 -0.000002177 0.000001936 -0.000000298 28 6 -0.000002243 0.000002031 -0.000000694 29 6 -0.000001867 0.000001695 -0.000000933 30 6 -0.000001452 0.000001305 -0.000000676 31 6 -0.000002683 0.000002460 -0.000000895 32 1 0.000002158 -0.000001925 0.000000851 33 1 0.000001083 -0.000001106 0.000001558 34 1 0.000001266 -0.000001123 0.000000032 35 1 0.000001981 -0.000001611 -0.000001388 36 1 0.000000144 -0.000000029 -0.000000345 37 1 -0.000001106 0.000001036 0.000000677 38 1 -0.000001770 0.000001567 0.000000399 39 1 -0.000002496 0.000002217 -0.000000016 40 1 -0.000001904 0.000001796 -0.000001290 41 1 -0.000001165 0.000001103 -0.000000860 42 1 0.000000607 -0.000000481 0.000000525 43 1 0.000000379 -0.000000474 0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003006 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000098 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= 2.50D-11 DEPred=-1.93D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00187 0.00409 0.00629 0.00949 0.01133 Eigenvalues --- 0.01270 0.01530 0.01564 0.01663 0.01799 Eigenvalues --- 0.01811 0.01829 0.02001 0.02041 0.02047 Eigenvalues --- 0.02088 0.02119 0.02127 0.02137 0.02169 Eigenvalues --- 0.02173 0.02194 0.02205 0.02212 0.02227 Eigenvalues --- 0.02260 0.02297 0.02325 0.02443 0.02466 Eigenvalues --- 0.02483 0.03056 0.03700 0.04564 0.05180 Eigenvalues --- 0.05534 0.06426 0.06835 0.07023 0.07405 Eigenvalues --- 0.08433 0.08504 0.09225 0.12763 0.13611 Eigenvalues --- 0.15157 0.15748 0.15881 0.15976 0.15995 Eigenvalues --- 0.16002 0.16005 0.16010 0.16036 0.16199 Eigenvalues --- 0.16311 0.17527 0.20297 0.21344 0.22078 Eigenvalues --- 0.22896 0.22990 0.23405 0.23636 0.23799 Eigenvalues --- 0.24000 0.24344 0.24751 0.24878 0.24990 Eigenvalues --- 0.25010 0.25239 0.25450 0.26022 0.26079 Eigenvalues --- 0.26402 0.30328 0.32042 0.33284 0.34124 Eigenvalues --- 0.34184 0.34686 0.34853 0.35039 0.35074 Eigenvalues --- 0.35143 0.35192 0.35289 0.35472 0.35603 Eigenvalues --- 0.35780 0.36210 0.36384 0.37801 0.39935 Eigenvalues --- 0.40119 0.41437 0.41617 0.41811 0.42306 Eigenvalues --- 0.43368 0.44061 0.44729 0.45019 0.45258 Eigenvalues --- 0.46112 0.46345 0.46670 0.46777 0.48951 Eigenvalues --- 0.49405 0.50968 0.51223 0.51897 0.52403 Eigenvalues --- 0.53269 0.54278 0.54785 0.54917 0.56223 Eigenvalues --- 0.58959 0.65473 1.22470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.76785401D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87051980D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000757 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 3.37885 -0.00000 0.00000 -0.00000 -0.00000 3.37885 R2 3.19835 -0.00000 0.00000 -0.00000 -0.00000 3.19835 R3 2.54906 0.00000 0.00000 0.00000 0.00000 2.54906 R4 2.58892 -0.00000 0.00000 0.00000 0.00000 2.58892 R5 1.82713 0.00000 0.00000 -0.00000 -0.00000 1.82713 R6 2.67861 -0.00000 0.00000 0.00000 0.00000 2.67861 R7 2.57162 -0.00000 0.00000 -0.00000 -0.00000 2.57162 R8 2.49760 0.00000 0.00000 0.00000 0.00000 2.49760 R9 2.57338 0.00000 0.00000 0.00000 0.00000 2.57338 R10 2.50363 0.00000 0.00000 0.00000 0.00000 2.50363 R11 2.55284 -0.00000 0.00000 -0.00000 -0.00000 2.55284 R12 2.72593 -0.00000 0.00000 -0.00000 -0.00000 2.72593 R13 2.53855 0.00000 0.00000 0.00000 0.00000 2.53855 R14 2.54009 -0.00000 0.00000 -0.00000 -0.00000 2.54009 R15 2.20858 -0.00000 0.00000 -0.00000 -0.00000 2.20858 R16 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 R17 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R18 2.92957 -0.00000 0.00000 -0.00000 -0.00000 2.92956 R19 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R20 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R21 2.95118 0.00000 0.00000 -0.00000 -0.00000 2.95118 R22 2.78998 0.00000 0.00000 0.00000 0.00000 2.78998 R23 2.63821 0.00000 0.00000 0.00000 0.00000 2.63821 R24 2.63524 0.00000 0.00000 0.00000 0.00000 2.63524 R25 2.62379 0.00000 0.00000 0.00000 0.00000 2.62379 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.63975 0.00000 0.00000 -0.00000 -0.00000 2.63975 R28 2.60250 0.00000 0.00000 0.00000 0.00000 2.60250 R29 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R30 2.58505 0.00000 0.00000 0.00000 0.00000 2.58505 R31 2.60971 0.00000 0.00000 0.00000 0.00000 2.60971 R32 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R33 2.64721 -0.00000 0.00000 -0.00000 -0.00000 2.64721 R34 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R35 2.76947 -0.00000 0.00000 -0.00000 -0.00000 2.76947 R36 2.65083 -0.00000 0.00000 -0.00000 -0.00000 2.65083 R37 2.65182 -0.00000 0.00000 -0.00000 -0.00000 2.65182 R38 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R39 2.05086 -0.00000 0.00000 -0.00000 -0.00000 2.05086 R40 2.65205 0.00000 0.00000 -0.00000 -0.00000 2.65205 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65296 -0.00000 0.00000 0.00000 0.00000 2.65296 R43 2.69255 0.00000 0.00000 0.00000 0.00000 2.69255 R44 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R45 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R46 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.54865 0.00000 0.00000 0.00000 0.00000 1.54865 A2 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89279 A3 1.78250 0.00000 0.00000 0.00000 0.00000 1.78250 A4 1.77460 0.00000 0.00000 0.00000 0.00000 1.77461 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A7 2.25554 -0.00000 0.00000 -0.00000 -0.00000 2.25554 A8 1.95386 -0.00000 0.00000 0.00000 0.00000 1.95386 A9 2.02221 -0.00000 0.00000 -0.00000 -0.00000 2.02221 A10 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A11 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A12 1.92974 0.00000 0.00000 -0.00000 -0.00000 1.92974 A13 2.21814 -0.00000 0.00000 0.00000 0.00000 2.21814 A14 2.13530 0.00000 0.00000 -0.00000 -0.00000 2.13530 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.88116 0.00000 0.00000 0.00000 0.00000 1.88116 A17 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A18 1.92698 0.00000 0.00000 -0.00000 -0.00000 1.92698 A19 1.88558 0.00000 0.00000 0.00000 0.00000 1.88559 A20 1.91237 -0.00000 0.00000 0.00000 0.00000 1.91237 A21 1.81950 0.00000 0.00000 -0.00000 -0.00000 1.81950 A22 1.94097 0.00000 0.00000 0.00000 0.00000 1.94098 A23 1.95788 0.00000 0.00000 0.00000 0.00000 1.95788 A24 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A25 1.93571 -0.00000 0.00000 -0.00000 -0.00000 1.93571 A26 1.90918 0.00000 0.00000 0.00000 0.00000 1.90918 A27 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A28 2.11818 -0.00000 0.00000 -0.00000 -0.00000 2.11818 A29 2.06818 0.00000 0.00000 -0.00000 -0.00000 2.06818 A30 2.07994 -0.00000 0.00000 0.00000 0.00000 2.07994 A31 2.12417 0.00000 0.00000 0.00000 0.00000 2.12417 A32 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A33 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A34 2.08719 -0.00000 0.00000 0.00000 0.00000 2.08719 A35 2.12725 0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 A37 2.07439 -0.00000 0.00000 -0.00000 -0.00000 2.07439 A38 2.15259 -0.00000 0.00000 -0.00000 -0.00000 2.15259 A39 2.11599 -0.00000 0.00000 -0.00000 -0.00000 2.11599 A40 2.06013 -0.00000 0.00000 -0.00000 -0.00000 2.06013 A41 2.10376 0.00000 0.00000 -0.00000 -0.00000 2.10376 A42 2.11753 0.00000 0.00000 0.00000 0.00000 2.11753 A43 2.23358 0.00000 0.00000 0.00000 0.00000 2.23358 A44 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 A45 2.00618 -0.00000 0.00000 0.00000 0.00000 2.00618 A46 1.96646 -0.00000 0.00000 -0.00000 -0.00000 1.96646 A47 2.18553 0.00000 0.00000 0.00000 0.00000 2.18553 A48 2.12978 -0.00000 0.00000 0.00000 0.00000 2.12978 A49 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A50 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A51 2.23277 -0.00000 0.00000 -0.00000 -0.00000 2.23277 A52 2.00410 0.00000 0.00000 -0.00000 -0.00000 2.00410 A53 2.09685 -0.00000 0.00000 0.00000 0.00000 2.09685 A54 2.18222 0.00000 0.00000 0.00000 0.00000 2.18222 A55 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A56 2.08585 0.00000 0.00000 -0.00000 -0.00000 2.08585 A57 2.07667 -0.00000 0.00000 -0.00000 -0.00000 2.07667 A58 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A59 2.10269 -0.00000 0.00000 0.00000 0.00000 2.10269 A60 2.07274 -0.00000 0.00000 -0.00000 -0.00000 2.07274 A61 2.09094 0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A63 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A64 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A65 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A66 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A67 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A70 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A71 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A72 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14171 0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01429 D2 3.07080 0.00000 0.00000 0.00000 0.00000 3.07080 D3 0.00509 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D4 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D5 -2.98066 0.00000 0.00000 0.00000 0.00000 -2.98066 D6 -0.93766 -0.00000 0.00000 -0.00000 -0.00000 -0.93766 D7 1.20681 0.00000 0.00000 0.00000 0.00000 1.20682 D8 0.00363 0.00000 0.00000 0.00000 0.00000 0.00363 D9 3.13511 0.00000 0.00000 0.00000 0.00000 3.13512 D10 -0.01236 -0.00000 0.00000 -0.00001 -0.00001 -0.01237 D11 3.13307 0.00000 0.00000 0.00000 0.00000 3.13307 D12 -0.01367 -0.00000 0.00000 -0.00002 -0.00002 -0.01368 D13 -3.03048 -0.00000 0.00000 -0.00001 -0.00001 -3.03049 D14 0.00623 0.00000 0.00000 0.00001 0.00001 0.00623 D15 -3.12546 0.00000 0.00000 0.00001 0.00001 -3.12546 D16 0.01733 0.00000 0.00000 0.00002 0.00002 0.01734 D17 -3.12789 0.00000 0.00000 0.00001 0.00001 -3.12788 D18 3.02009 0.00000 0.00000 0.00001 0.00001 3.02010 D19 -0.12512 -0.00000 0.00000 -0.00000 -0.00000 -0.12512 D20 1.72186 -0.00000 0.00000 -0.00000 -0.00000 1.72186 D21 -0.39539 -0.00000 0.00000 -0.00000 -0.00000 -0.39539 D22 -2.47516 -0.00000 0.00000 -0.00001 -0.00001 -2.47517 D23 -1.26793 0.00000 0.00000 0.00000 0.00000 -1.26792 D24 2.89800 0.00000 0.00000 0.00001 0.00001 2.89801 D25 0.81823 0.00000 0.00000 0.00000 0.00000 0.81823 D26 0.01973 -0.00000 0.00000 -0.00000 -0.00000 0.01973 D27 -3.06742 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-0.00000 -3.12169 D64 0.06251 -0.00000 0.00000 -0.00000 -0.00000 0.06251 D65 0.06275 -0.00000 0.00000 0.00000 0.00000 0.06275 D66 -3.03623 -0.00000 0.00000 -0.00000 -0.00000 -3.03623 D67 -0.03015 -0.00000 0.00000 -0.00000 -0.00000 -0.03016 D68 3.06676 0.00000 0.00000 -0.00000 -0.00000 3.06676 D69 3.05076 -0.00000 0.00000 -0.00000 -0.00000 3.05076 D70 -0.02572 0.00000 0.00000 0.00000 0.00000 -0.02572 D71 0.03574 0.00000 0.00000 0.00000 0.00000 0.03574 D72 3.11584 0.00000 0.00000 -0.00000 -0.00000 3.11584 D73 -3.08303 0.00000 0.00000 0.00000 0.00000 -3.08303 D74 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D75 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D76 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D77 -3.12597 0.00000 0.00000 0.00000 0.00000 -3.12597 D78 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D79 -3.09251 -0.00000 0.00000 0.00000 0.00000 -3.09251 D80 0.04654 -0.00000 0.00000 -0.00000 -0.00000 0.04654 D81 0.05615 0.00000 0.00000 0.00000 0.00000 0.05615 D82 -3.08799 0.00000 0.00000 0.00000 0.00000 -3.08799 D83 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D84 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D85 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13477 -0.00000 0.00000 0.00000 0.00000 -3.13477 D87 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D88 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D89 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 D90 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D93 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D94 -0.00383 0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D102 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.220965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184975 5.354840 7.777431 2 9 0 0.038818 7.364659 1.077170 3 9 0 2.835335 10.169034 4.824956 4 8 0 2.573641 5.935297 5.054341 5 1 0 1.623310 5.757212 5.053323 6 7 0 4.937338 6.173807 1.641473 7 7 0 4.792271 8.217945 2.631725 8 7 0 4.642552 7.222737 3.549095 9 7 0 1.778247 7.734840 8.788962 10 7 0 0.069398 9.103464 16.076038 11 6 0 4.969244 7.528328 1.514422 12 6 0 4.719694 6.021361 2.936160 13 6 0 4.285585 7.530105 4.912510 14 6 0 2.767516 7.335510 5.159290 15 6 0 1.975958 8.100112 4.051269 16 6 0 1.293652 7.382842 3.066876 17 6 0 0.697990 8.071117 2.018424 18 6 0 0.722047 9.465778 1.943230 19 6 0 1.426067 10.148324 2.910249 20 6 0 2.051574 9.487422 3.931635 21 6 0 2.378624 7.854129 6.485764 22 6 0 2.094116 7.134403 7.629534 23 6 0 1.811324 5.509995 9.420856 24 6 0 1.630213 6.849323 9.789315 25 6 0 1.296180 7.312777 11.138925 26 6 0 1.192197 6.419897 12.215809 27 6 0 0.876716 6.874661 13.484957 28 6 0 0.658472 8.244063 13.700961 29 6 0 0.761307 9.146093 12.630139 30 6 0 1.077228 8.680184 11.365784 31 6 0 0.334771 8.716554 15.005616 32 1 0 5.137017 8.027407 0.569984 33 1 0 4.615003 5.090382 3.473991 34 1 0 1.263943 6.300067 3.069058 35 1 0 0.155973 9.959249 1.155044 36 1 0 2.324032 8.931868 6.597872 37 1 0 1.729758 4.631516 10.046459 38 1 0 1.362838 5.358232 12.068998 39 1 0 0.798983 6.179328 14.313512 40 1 0 0.592575 10.204099 12.799453 41 1 0 1.159337 9.369353 10.532501 42 1 0 4.572489 8.561986 5.106708 43 1 0 4.826692 6.865696 5.591184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317025 0.000000 3 F 5.684764 5.452607 0.000000 4 O 2.811265 4.928113 4.248015 0.000000 5 H 2.810362 4.572121 4.580974 0.966874 0.000000 6 N 6.774673 5.072678 5.524022 4.158319 4.774626 7 N 6.440004 5.073465 3.527975 4.000234 4.686327 8 N 5.235222 5.227324 3.684362 2.864204 3.677810 9 N 2.617828 7.914188 4.770333 4.221185 4.229659 10 N 9.348515 15.099351 11.634977 11.738241 11.623781 11 C 7.190375 4.952482 4.741997 4.561545 5.182272 12 C 5.505175 5.212570 4.931688 3.016561 3.760285 13 C 4.165587 5.724704 3.012448 2.343988 3.201669 14 C 3.334227 4.910229 2.853986 1.417462 1.952296 15 C 4.632979 3.624729 2.370139 2.459635 2.572480 16 C 5.205437 2.352417 3.637375 2.771963 2.587917 17 C 6.538765 1.348906 4.104403 4.158917 3.926956 18 C 7.285456 2.373092 3.642101 5.056848 4.923253 19 C 6.873346 3.610183 2.377513 4.864530 4.890146 20 C 5.646784 4.087209 1.369999 3.761730 3.918680 21 C 2.819991 5.913304 2.885421 2.401857 2.649424 22 C 1.788008 6.871007 4.198101 2.880871 2.958915 23 C 1.692493 8.729183 6.624012 4.452915 4.378562 24 C 2.566889 8.871278 6.092426 4.913805 4.860285 25 C 3.990378 10.140146 7.098832 6.368007 6.289781 26 C 4.671098 11.237978 8.448706 7.309572 7.205985 27 C 6.049566 12.445696 9.470200 8.650852 8.538065 28 C 6.765060 12.669547 9.339578 9.152175 9.049695 29 C 6.320538 11.711814 8.140570 8.425347 8.344801 30 C 5.016104 10.424225 6.934698 7.043292 6.977760 31 C 8.183583 13.997028 10.583400 10.572407 10.462608 32 H 8.234346 5.166053 5.290472 5.572906 6.131904 33 H 4.949199 5.644338 5.548426 2.716348 3.448069 34 H 4.889839 2.569417 4.530050 2.406183 2.088335 35 H 8.317057 2.598401 4.548763 6.102609 5.916652 36 H 3.769062 6.177094 2.221540 3.379975 3.599317 37 H 2.424646 9.527722 7.690936 5.228119 5.119564 38 H 4.369608 11.251625 8.819762 7.141741 7.031837 39 H 6.732095 13.311033 10.492720 9.430864 9.306385 40 H 7.160430 12.073979 8.283949 9.062784 8.991093 41 H 4.975807 9.730244 6.002044 6.618401 6.579075 42 H 4.808199 6.182632 2.383210 3.301156 4.070291 43 H 3.747137 6.599168 3.932512 2.496013 3.432155 6 7 8 9 10 6 N 0.000000 7 N 2.275993 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968895 6.872358 5.993555 0.000000 10 N 15.512459 14.277227 13.467560 7.608861 0.000000 11 C 1.360840 1.324862 2.083269 7.946323 15.444423 12 C 1.321675 2.218768 1.350905 6.770776 14.275188 13 C 3.600557 2.435536 1.442498 4.621206 12.036447 14 C 4.293335 3.356622 2.474108 3.783204 11.383359 15 C 4.276394 3.156043 2.851788 4.755865 12.216250 16 C 4.095118 3.623133 3.387226 5.753347 13.179439 17 C 4.659823 4.142564 4.315354 6.864418 14.109478 18 C 5.356940 4.312521 4.793787 7.139731 14.152508 19 C 5.453036 3.890407 4.394651 6.364606 13.276682 20 C 4.955050 3.288276 3.462413 5.171061 12.311091 21 C 5.730415 4.561981 3.761390 2.383150 9.943174 22 C 6.698025 5.782059 4.811685 1.343343 8.906184 23 C 8.410196 7.893753 6.739949 2.313076 7.761365 24 C 8.819338 7.943729 6.939306 1.344158 6.858584 25 C 10.235081 9.241993 8.295290 2.435745 5.393203 26 C 11.220661 10.394623 9.362769 3.716962 4.833588 27 C 12.539855 11.615878 10.631276 4.858501 3.511841 28 C 12.962481 11.815962 10.953373 5.063688 2.593563 29 C 12.125366 10.820278 10.061249 4.216686 3.514936 30 C 10.758467 9.502578 8.714145 2.832863 4.835430 31 C 14.361389 13.161728 12.330464 6.457102 1.168728 32 H 2.150301 2.099031 3.125234 8.883610 16.348589 33 H 2.153098 3.243838 2.133855 6.579458 13.984954 34 H 3.943067 4.039631 3.535075 5.919492 13.359173 35 H 6.117813 5.167977 5.774891 8.115200 14.945766 36 H 6.245171 4.725697 4.194247 2.555706 9.744149 37 H 9.127487 8.787477 7.577238 3.348771 7.688363 38 H 11.053303 10.440359 9.317814 4.071789 5.635256 39 H 13.330663 12.512652 11.477561 5.822304 3.491327 40 H 12.634110 11.178772 10.529006 4.856654 3.495871 41 H 10.175224 8.771899 8.093745 2.468726 5.655923 42 H 4.224259 2.508428 2.055397 4.695845 11.870014 43 H 4.011380 3.253945 2.081229 4.502690 11.729092 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466179 2.524028 0.000000 14 C 4.262611 3.237328 1.550259 0.000000 15 C 3.965135 3.618392 2.530025 1.561696 0.000000 16 C 3.992651 3.688967 3.518482 2.559827 1.396083 17 C 4.335003 4.606283 4.641042 3.832636 2.401354 18 C 4.687886 5.369460 5.026158 4.366352 2.807341 19 C 4.622426 5.280196 4.363596 3.843123 2.408210 20 C 4.265416 4.485913 3.127941 2.578844 1.394510 21 C 5.615310 4.630263 2.493315 1.476393 2.479802 22 C 6.768762 5.491838 3.513024 2.568271 3.708172 23 C 8.749733 7.125404 5.525214 4.733682 5.963915 24 C 8.948968 7.562813 5.594434 4.792386 5.882957 25 C 10.303831 8.981846 6.910284 6.158034 7.163579 26 C 11.402386 9.935490 8.008732 7.287965 8.372403 27 C 12.667667 11.259383 9.248613 8.550101 9.576249 28 C 12.946303 11.718143 9.534283 8.844980 9.740280 29 C 11.995127 10.927305 8.636768 7.944600 8.727340 30 C 10.654759 9.560097 7.298012 6.571589 7.392316 31 C 14.314417 13.121104 10.903549 10.235998 11.093746 32 H 1.081291 3.130043 4.453064 5.211045 4.702863 33 H 3.147852 1.080252 2.851333 3.360661 4.044290 34 H 4.201759 3.469518 3.747217 2.775238 2.170683 35 H 5.404268 6.285450 6.088760 5.453270 3.893180 36 H 5.899876 5.255319 2.941611 2.194209 2.701511 37 H 9.575043 7.837585 6.425846 5.680928 6.930663 38 H 11.362859 9.752792 8.029621 7.323033 8.495752 39 H 13.528769 12.034993 10.117304 9.434599 10.506585 40 H 12.396246 11.480982 9.110019 8.445783 9.103364 41 H 9.961452 9.032696 6.688839 5.966083 6.654639 42 H 3.759040 3.344805 1.088488 2.182874 2.840644 43 H 4.132722 2.788100 1.093084 2.155797 3.467248 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396894 0.000000 19 C 2.773077 2.374918 1.377185 0.000000 20 C 2.398231 2.738337 2.392042 1.367948 0.000000 21 C 3.617744 4.777944 5.096693 4.353735 3.049292 22 C 4.638999 5.857573 6.296979 5.639296 4.383260 23 C 6.644441 7.911691 8.529340 8.003157 6.783007 24 C 6.751970 7.921400 8.320556 7.631948 6.438130 25 C 8.072353 9.171503 9.461811 8.704500 7.566025 26 C 9.200029 10.342023 10.724939 10.027428 8.875572 27 C 10.438797 11.530171 11.830016 11.083461 9.973603 28 C 10.687793 11.683884 11.821204 10.984301 9.946175 29 C 9.739016 10.666212 10.691762 9.794010 8.800299 30 C 8.402488 9.374856 9.461915 8.589132 7.541057 31 C 12.051213 13.008292 13.089585 12.228605 11.232751 32 H 4.628325 4.669566 4.842176 4.873015 4.790856 33 H 4.056166 5.132879 6.053298 6.005821 5.110241 34 H 1.083184 2.135592 3.403361 3.854943 3.394648 35 H 3.404011 2.145752 1.088665 2.174772 3.394906 36 H 3.991127 4.935206 4.951475 3.985558 2.737095 37 H 7.514956 8.794587 9.489357 9.025126 7.815015 38 H 9.227244 10.431482 10.945946 10.335940 9.151024 39 H 11.321659 12.440187 12.799631 12.090516 10.967946 40 H 10.157463 10.990511 10.882071 9.924423 9.015570 41 H 7.726566 8.624835 8.600936 7.666595 6.661941 42 H 4.037582 4.978976 5.064616 4.152213 2.931252 43 H 4.372864 5.591408 6.075862 5.433904 4.162791 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798889 2.434647 0.000000 24 C 3.533158 2.227359 1.400844 0.000000 25 C 4.807978 3.603380 2.543061 1.465542 0.000000 26 C 6.024786 4.728414 3.003832 2.502826 1.402756 27 C 7.225219 5.986276 4.387793 3.771759 2.423171 28 C 7.427654 6.336769 5.208023 4.265039 2.799642 29 C 6.483689 5.552416 4.962181 3.755054 2.422985 30 C 5.117674 4.169300 3.791009 2.478527 1.403285 31 C 8.803919 7.746294 6.606949 5.689860 4.224475 32 H 6.529564 7.739118 9.784453 9.933862 11.267885 33 H 4.659449 5.272706 6.588011 7.203205 8.643196 34 H 3.915546 4.709910 6.424109 6.752606 8.133227 35 H 6.147218 7.324970 9.532035 9.294927 10.391428 36 H 1.084929 2.085203 4.465571 3.873459 4.929412 37 H 4.846113 3.498389 1.081553 2.234883 2.927564 38 H 6.199502 4.837188 2.690136 2.737115 2.165577 39 H 8.159281 6.874962 5.040925 4.648462 3.407332 40 H 6.969577 6.197235 5.910574 4.625164 3.407661 41 H 4.489838 3.781009 4.068844 2.669194 2.148484 42 H 2.686243 3.813788 5.962429 5.789388 6.977276 43 H 2.787527 3.419656 5.059323 5.276557 6.591042 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400441 13.648279 13.875405 12.878107 11.552372 33 H 9.481698 10.834108 11.410117 10.730089 9.363916 34 H 9.147818 10.438920 10.825113 9.988332 8.633393 35 H 11.659387 12.730315 12.672585 11.519786 10.331695 36 H 6.257177 7.332037 7.328099 6.235082 4.934658 37 H 2.862404 4.193167 5.249146 5.291002 4.307915 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158425 1.084672 2.147699 41 H 3.396159 3.875610 3.399453 2.146709 1.084461 42 H 8.158079 9.311330 9.448905 8.453893 7.169858 43 H 7.569277 8.826893 9.221846 8.442420 7.120172 31 32 33 34 35 31 C 0.000000 32 H 15.229049 0.000000 33 H 12.823723 4.163156 0.000000 34 H 12.214097 4.922375 3.585654 0.000000 35 H 13.907358 5.374486 6.997594 4.275589 0.000000 36 H 8.642550 6.713148 5.455657 4.527990 5.948140 37 H 6.574706 10.627562 7.192534 7.189240 10.484217 38 H 4.578096 12.393395 9.193611 9.049627 11.905473 39 H 2.670583 14.529917 11.543095 11.254711 13.705712 40 H 2.673276 13.226861 11.370764 10.505845 11.655164 41 H 4.595085 10.810851 8.948396 8.070591 9.449414 42 H 10.768961 4.602861 3.836614 4.496085 6.088810 43 H 10.594081 5.163170 2.771112 4.401618 7.145980 36 37 38 39 40 36 H 0.000000 37 H 5.544271 0.000000 38 H 6.605149 2.180232 0.000000 39 H 8.332668 4.633552 2.455600 0.000000 40 H 6.563240 6.318690 4.960775 4.305085 0.000000 41 H 4.126647 4.796740 4.300154 4.960056 2.481349 42 H 2.723223 6.923212 8.308995 10.231405 8.815587 43 H 3.397910 5.867882 7.498854 9.631851 9.001768 41 42 43 41 H 0.000000 42 H 6.460703 0.000000 43 H 6.643373 1.782340 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): 0.3452728 0.0570149 0.0542866 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 2809.5638770437 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= -0.000001 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 3.44D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2838 1364. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3116 505. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000464 0.000000231 0.000000453 2 9 0.000001915 -0.000001689 -0.000000686 3 9 0.000000581 -0.000000658 -0.000000657 4 8 0.000000499 -0.000000396 0.000000683 5 1 0.000000510 -0.000000623 0.000000366 6 7 0.000001101 -0.000001737 0.000001187 7 7 0.000002198 -0.000001279 0.000000926 8 7 0.000000464 -0.000000965 0.000000584 9 7 -0.000000687 0.000000634 -0.000000181 10 7 -0.000002989 0.000002750 -0.000001161 11 6 0.000001654 -0.000001666 0.000001115 12 6 0.000002309 -0.000001227 0.000001545 13 6 0.000000578 -0.000000533 0.000000572 14 6 0.000000487 -0.000000624 0.000000406 15 6 0.000000769 -0.000000655 -0.000000527 16 6 0.000001254 -0.000001169 -0.000000085 17 6 0.000001748 -0.000001357 -0.000000440 18 6 0.000001718 -0.000001350 -0.000001003 19 6 0.000001281 -0.000001400 -0.000001074 20 6 0.000001215 -0.000000871 -0.000000430 21 6 0.000000168 -0.000000090 0.000000025 22 6 -0.000000161 0.000000197 0.000000145 23 6 -0.000000773 0.000000720 0.000000642 24 6 -0.000001012 0.000000898 -0.000000095 25 6 -0.000001416 0.000001282 -0.000000207 26 6 -0.000001816 0.000001617 0.000000131 27 6 -0.000002185 0.000001931 -0.000000285 28 6 -0.000002230 0.000002097 -0.000000686 29 6 -0.000001856 0.000001669 -0.000000932 30 6 -0.000001477 0.000001412 -0.000000645 31 6 -0.000002711 0.000002433 -0.000000946 32 1 0.000002087 -0.000001939 0.000000857 33 1 0.000001143 -0.000001086 0.000001498 34 1 0.000001261 -0.000001111 0.000000099 35 1 0.000002004 -0.000001629 -0.000001353 36 1 0.000000143 -0.000000143 -0.000000337 37 1 -0.000001092 0.000000875 0.000000784 38 1 -0.000001759 0.000001501 0.000000376 39 1 -0.000002491 0.000002208 -0.000000034 40 1 -0.000001900 0.000001787 -0.000001299 41 1 -0.000001167 0.000001085 -0.000000853 42 1 0.000000647 -0.000000646 0.000000552 43 1 0.000000452 -0.000000482 0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002989 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000097 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= -3.64D-12 DEPred=-2.22D-11 R= 1.64D-01 Trust test= 1.64D-01 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00188 0.00421 0.00619 0.00961 0.01132 Eigenvalues --- 0.01270 0.01530 0.01565 0.01655 0.01799 Eigenvalues --- 0.01811 0.01830 0.02004 0.02041 0.02047 Eigenvalues --- 0.02086 0.02119 0.02127 0.02132 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02229 Eigenvalues --- 0.02262 0.02295 0.02322 0.02447 0.02466 Eigenvalues --- 0.02490 0.03112 0.03650 0.04598 0.05193 Eigenvalues --- 0.05535 0.06439 0.06817 0.07056 0.07386 Eigenvalues --- 0.08432 0.08497 0.09230 0.12758 0.13721 Eigenvalues --- 0.15146 0.15770 0.15881 0.15972 0.15994 Eigenvalues --- 0.16002 0.16005 0.16010 0.16035 0.16213 Eigenvalues --- 0.16308 0.17567 0.20277 0.21435 0.22080 Eigenvalues --- 0.22928 0.23068 0.23401 0.23637 0.23799 Eigenvalues --- 0.23999 0.24326 0.24743 0.24877 0.24990 Eigenvalues --- 0.25018 0.25244 0.25465 0.26014 0.26078 Eigenvalues --- 0.26403 0.30650 0.32125 0.33268 0.34127 Eigenvalues --- 0.34218 0.34692 0.34853 0.35041 0.35073 Eigenvalues --- 0.35143 0.35188 0.35285 0.35467 0.35618 Eigenvalues --- 0.35783 0.36207 0.36402 0.37910 0.39887 Eigenvalues --- 0.40168 0.41435 0.41614 0.41819 0.42306 Eigenvalues --- 0.43381 0.43953 0.44751 0.45009 0.45254 Eigenvalues --- 0.46084 0.46349 0.46678 0.46791 0.48920 Eigenvalues --- 0.49389 0.50996 0.51210 0.51814 0.52426 Eigenvalues --- 0.53276 0.54310 0.54793 0.54944 0.56197 Eigenvalues --- 0.58972 0.65506 1.22462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.52281039D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87529736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000681 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 3.37885 0.00000 0.00000 0.00000 0.00000 3.37885 R2 3.19835 0.00000 0.00000 0.00000 0.00000 3.19835 R3 2.54906 0.00000 0.00000 0.00000 0.00000 2.54906 R4 2.58892 -0.00000 0.00000 -0.00000 -0.00000 2.58892 R5 1.82713 0.00000 0.00000 0.00000 0.00000 1.82713 R6 2.67861 -0.00000 0.00000 -0.00000 -0.00000 2.67861 R7 2.57162 0.00000 0.00000 0.00000 0.00000 2.57162 R8 2.49760 -0.00000 0.00000 -0.00000 -0.00000 2.49760 R9 2.57338 -0.00000 0.00000 -0.00000 -0.00000 2.57338 R10 2.50363 -0.00000 0.00000 -0.00000 -0.00000 2.50363 R11 2.55284 0.00000 0.00000 0.00000 0.00000 2.55284 R12 2.72593 0.00000 0.00000 0.00000 0.00000 2.72593 R13 2.53855 -0.00000 0.00000 -0.00000 -0.00000 2.53855 R14 2.54009 -0.00000 0.00000 0.00000 0.00000 2.54009 R15 2.20858 -0.00000 0.00000 -0.00000 -0.00000 2.20858 R16 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 R17 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R18 2.92956 0.00000 0.00000 0.00000 0.00000 2.92957 R19 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R20 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R21 2.95118 0.00000 0.00000 0.00000 0.00000 2.95118 R22 2.78998 -0.00000 0.00000 -0.00000 -0.00000 2.78998 R23 2.63821 -0.00000 0.00000 -0.00000 -0.00000 2.63821 R24 2.63524 -0.00000 0.00000 -0.00000 -0.00000 2.63524 R25 2.62379 -0.00000 0.00000 -0.00000 -0.00000 2.62379 R26 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.63975 -0.00000 0.00000 0.00000 0.00000 2.63975 R28 2.60250 -0.00000 0.00000 -0.00000 -0.00000 2.60250 R29 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R30 2.58505 -0.00000 0.00000 -0.00000 -0.00000 2.58505 R31 2.60971 -0.00000 0.00000 -0.00000 -0.00000 2.60971 R32 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R33 2.64721 0.00000 0.00000 0.00000 0.00000 2.64721 R34 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R35 2.76947 0.00000 0.00000 0.00000 0.00000 2.76947 R36 2.65083 0.00000 0.00000 0.00000 0.00000 2.65083 R37 2.65182 0.00000 0.00000 0.00000 0.00000 2.65182 R38 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R39 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R40 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R41 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65296 -0.00000 0.00000 -0.00000 -0.00000 2.65296 R43 2.69255 -0.00000 0.00000 -0.00000 -0.00000 2.69255 R44 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R45 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R46 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.54865 -0.00000 0.00000 -0.00000 -0.00000 1.54865 A2 1.89279 0.00000 0.00000 0.00000 0.00000 1.89279 A3 1.78250 -0.00000 0.00000 -0.00000 -0.00000 1.78250 A4 1.77461 -0.00000 0.00000 -0.00000 -0.00000 1.77460 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10390 -0.00000 0.00000 -0.00000 -0.00000 2.10390 A7 2.25554 0.00000 0.00000 0.00000 0.00000 2.25554 A8 1.95386 -0.00000 0.00000 -0.00000 -0.00000 1.95386 A9 2.02221 0.00000 0.00000 0.00000 0.00000 2.02221 A10 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A11 2.11423 -0.00000 0.00000 -0.00000 -0.00000 2.11423 A12 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A13 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A14 2.13530 0.00000 0.00000 0.00000 0.00000 2.13530 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.88116 -0.00000 0.00000 -0.00000 -0.00000 1.88116 A17 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A18 1.92698 -0.00000 0.00000 0.00000 0.00000 1.92698 A19 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88558 A20 1.91237 0.00000 0.00000 -0.00000 -0.00000 1.91237 A21 1.81950 0.00000 0.00000 0.00000 0.00000 1.81950 A22 1.94098 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A23 1.95788 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A24 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A25 1.93571 -0.00000 0.00000 -0.00000 -0.00000 1.93571 A26 1.90918 -0.00000 0.00000 -0.00000 -0.00000 1.90918 A27 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A28 2.11818 0.00000 0.00000 0.00000 0.00000 2.11818 A29 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 A30 2.07994 -0.00000 0.00000 -0.00000 -0.00000 2.07994 A31 2.12417 0.00000 0.00000 -0.00000 -0.00000 2.12417 A32 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A33 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A34 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08719 A35 2.12725 0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.05536 -0.00000 0.00000 -0.00000 -0.00000 2.05536 A37 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A38 2.15259 -0.00000 0.00000 -0.00000 -0.00000 2.15259 A39 2.11599 0.00000 0.00000 0.00000 0.00000 2.11599 A40 2.06013 0.00000 0.00000 0.00000 0.00000 2.06013 A41 2.10376 -0.00000 0.00000 0.00000 0.00000 2.10376 A42 2.11753 -0.00000 0.00000 -0.00000 -0.00000 2.11753 A43 2.23358 -0.00000 0.00000 -0.00000 -0.00000 2.23358 A44 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 A45 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A46 1.96646 0.00000 0.00000 0.00000 0.00000 1.96646 A47 2.18553 -0.00000 0.00000 -0.00000 -0.00000 2.18553 A48 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A49 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A50 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A51 2.23277 0.00000 0.00000 0.00000 0.00000 2.23277 A52 2.00410 0.00000 0.00000 0.00000 0.00000 2.00410 A53 2.09685 -0.00000 0.00000 -0.00000 -0.00000 2.09685 A54 2.18222 -0.00000 0.00000 -0.00000 -0.00000 2.18222 A55 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A56 2.08585 0.00000 0.00000 0.00000 0.00000 2.08585 A57 2.07667 -0.00000 0.00000 -0.00000 -0.00000 2.07667 A58 2.10774 -0.00000 0.00000 0.00000 0.00000 2.10774 A59 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A60 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 A61 2.09094 0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A63 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A64 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A65 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A66 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A67 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A70 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A71 2.07512 0.00000 0.00000 -0.00000 -0.00000 2.07512 A72 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 -0.01429 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D2 3.07080 -0.00000 0.00000 -0.00000 -0.00000 3.07080 D3 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D4 3.13700 0.00000 0.00000 0.00000 0.00000 3.13701 D5 -2.98066 -0.00000 0.00000 -0.00000 -0.00000 -2.98066 D6 -0.93766 0.00000 0.00000 0.00000 0.00000 -0.93766 D7 1.20682 -0.00000 0.00000 -0.00000 -0.00000 1.20682 D8 0.00363 -0.00000 0.00000 -0.00000 -0.00000 0.00363 D9 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D10 -0.01237 0.00000 0.00000 0.00001 0.00001 -0.01236 D11 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13307 D12 -0.01368 0.00000 0.00000 0.00001 0.00001 -0.01367 D13 -3.03049 0.00000 0.00000 0.00001 0.00001 -3.03048 D14 0.00623 -0.00000 0.00000 -0.00001 -0.00001 0.00623 D15 -3.12546 -0.00000 0.00000 -0.00000 -0.00000 -3.12546 D16 0.01734 -0.00000 0.00000 -0.00002 -0.00002 0.01733 D17 -3.12788 -0.00000 0.00000 -0.00001 -0.00001 -3.12789 D18 3.02010 -0.00000 0.00000 -0.00001 -0.00001 3.02009 D19 -0.12512 0.00000 0.00000 0.00000 0.00000 -0.12512 D20 1.72186 0.00000 0.00000 0.00000 0.00000 1.72186 D21 -0.39539 0.00000 0.00000 0.00000 0.00000 -0.39539 D22 -2.47517 0.00000 0.00000 0.00000 0.00000 -2.47517 D23 -1.26792 -0.00000 0.00000 -0.00000 -0.00000 -1.26793 D24 2.89801 -0.00000 0.00000 -0.00000 -0.00000 2.89801 D25 0.81823 -0.00000 0.00000 -0.00000 -0.00000 0.81823 D26 0.01973 0.00000 0.00000 0.00000 0.00000 0.01973 D27 -3.06743 0.00000 0.00000 0.00000 0.00000 -3.06742 D28 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D29 3.13181 -0.00000 0.00000 -0.00000 -0.00000 3.13181 D30 1.18821 0.00000 0.00000 0.00001 0.00001 1.18822 D31 -0.88393 0.00000 0.00000 0.00001 0.00001 -0.88393 D32 -2.98439 -0.00000 0.00000 0.00001 0.00001 -2.98439 D33 -3.00461 0.00000 0.00000 0.00001 0.00001 -3.00461 D34 1.20642 0.00000 0.00000 0.00001 0.00001 1.20643 D35 -0.89404 0.00000 0.00000 0.00001 0.00001 -0.89403 D36 -0.91366 0.00000 0.00000 0.00001 0.00001 -0.91365 D37 -2.98581 0.00000 0.00000 0.00001 0.00001 -2.98580 D38 1.19692 -0.00000 0.00000 0.00001 0.00001 1.19692 D39 -0.08734 -0.00000 0.00000 0.00000 0.00000 -0.08733 D40 -3.10458 -0.00000 0.00000 -0.00000 -0.00000 -3.10458 D41 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 D42 -1.11041 0.00000 0.00000 -0.00000 -0.00000 -1.11041 D43 -2.25957 0.00000 0.00000 0.00000 0.00000 -2.25957 D44 1.00637 0.00000 0.00000 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0.00000 0.00000 -3.12104 D63 -3.12169 -0.00000 0.00000 0.00000 0.00000 -3.12169 D64 0.06251 -0.00000 0.00000 0.00000 0.00000 0.06251 D65 0.06275 -0.00000 0.00000 -0.00000 -0.00000 0.06275 D66 -3.03623 -0.00000 0.00000 -0.00000 -0.00000 -3.03623 D67 -0.03016 0.00000 0.00000 0.00000 0.00000 -0.03015 D68 3.06676 0.00000 0.00000 0.00000 0.00000 3.06676 D69 3.05076 0.00000 0.00000 0.00000 0.00000 3.05076 D70 -0.02572 -0.00000 0.00000 -0.00000 -0.00000 -0.02572 D71 0.03574 -0.00000 0.00000 -0.00000 -0.00000 0.03574 D72 3.11584 0.00000 0.00000 0.00000 0.00000 3.11584 D73 -3.08303 -0.00000 0.00000 -0.00000 -0.00000 -3.08303 D74 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D75 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D76 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D77 -3.12597 -0.00000 0.00000 -0.00000 -0.00000 -3.12597 D78 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D79 -3.09251 0.00000 0.00000 -0.00000 -0.00000 -3.09251 D80 0.04654 0.00000 0.00000 -0.00000 -0.00000 0.04654 D81 0.05615 -0.00000 0.00000 -0.00000 -0.00000 0.05615 D82 -3.08799 -0.00000 0.00000 -0.00000 -0.00000 -3.08799 D83 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D84 0.00428 0.00000 0.00000 -0.00000 -0.00000 0.00428 D85 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D88 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D90 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D91 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D93 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D100 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D101 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D102 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.796760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184966 5.354838 7.777430 2 9 0 0.038815 7.364653 1.077174 3 9 0 2.835336 10.169031 4.824954 4 8 0 2.573640 5.935293 5.054343 5 1 0 1.623308 5.757210 5.053325 6 7 0 4.937333 6.173822 1.641464 7 7 0 4.792281 8.217954 2.631732 8 7 0 4.642556 7.222739 3.549094 9 7 0 1.778246 7.734839 8.788962 10 7 0 0.069401 9.103469 16.076037 11 6 0 4.969244 7.528343 1.514423 12 6 0 4.719699 6.021367 2.936152 13 6 0 4.285587 7.530098 4.912511 14 6 0 2.767517 7.335506 5.159291 15 6 0 1.975958 8.100109 4.051269 16 6 0 1.293650 7.382837 3.066879 17 6 0 0.697988 8.071111 2.018426 18 6 0 0.722046 9.465773 1.943231 19 6 0 1.426067 10.148318 2.910248 20 6 0 2.051575 9.487418 3.931635 21 6 0 2.378626 7.854126 6.485764 22 6 0 2.094115 7.134401 7.629534 23 6 0 1.811320 5.509994 9.420856 24 6 0 1.630210 6.849323 9.789315 25 6 0 1.296179 7.312777 11.138925 26 6 0 1.192193 6.419898 12.215809 27 6 0 0.876713 6.874663 13.484956 28 6 0 0.658473 8.244066 13.700960 29 6 0 0.761311 9.146095 12.630139 30 6 0 1.077231 8.680186 11.365783 31 6 0 0.334773 8.716558 15.005615 32 1 0 5.137015 8.027429 0.569988 33 1 0 4.615008 5.090385 3.473976 34 1 0 1.263941 6.300063 3.069063 35 1 0 0.155972 9.959243 1.155045 36 1 0 2.324037 8.931865 6.597872 37 1 0 1.729754 4.631516 10.046460 38 1 0 1.362829 5.358233 12.068998 39 1 0 0.798976 6.179330 14.313511 40 1 0 0.592583 10.204102 12.799453 41 1 0 1.159343 9.369354 10.532501 42 1 0 4.572494 8.561978 5.106716 43 1 0 4.826692 6.865684 5.591180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317018 0.000000 3 F 5.684765 5.452607 0.000000 4 O 2.811263 4.928111 4.248016 0.000000 5 H 2.810358 4.572118 4.580975 0.966874 0.000000 6 N 6.774683 5.072669 5.524011 4.158327 4.774633 7 N 6.440011 5.073482 3.527969 4.000244 4.686338 8 N 5.235229 5.227328 3.684358 2.864211 3.677818 9 N 2.617828 7.914185 4.770333 4.221184 4.229658 10 N 9.348515 15.099347 11.634976 11.738240 11.623780 11 C 7.190382 4.952485 4.741984 4.561553 5.182280 12 C 5.505189 5.212570 4.931685 3.016573 3.760297 13 C 4.165589 5.724705 3.012451 2.343989 3.201670 14 C 3.334226 4.910228 2.853988 1.417462 1.952296 15 C 4.632977 3.624729 2.370139 2.459635 2.572480 16 C 5.205431 2.352417 3.637375 2.771961 2.587915 17 C 6.538759 1.348906 4.104403 4.158916 3.926954 18 C 7.285452 2.373092 3.642100 5.056847 4.923251 19 C 6.873343 3.610183 2.377513 4.864529 4.890145 20 C 5.646783 4.087209 1.369999 3.761730 3.918680 21 C 2.819991 5.913302 2.885422 2.401857 2.649424 22 C 1.788008 6.871004 4.198101 2.880870 2.958914 23 C 1.692493 8.729179 6.624013 4.452914 4.378561 24 C 2.566889 8.871273 6.092426 4.913803 4.860284 25 C 3.990378 10.140142 7.098832 6.368006 6.289780 26 C 4.671098 11.237972 8.448707 7.309571 7.205983 27 C 6.049566 12.445691 9.470200 8.650851 8.538063 28 C 6.765060 12.669543 9.339577 9.152174 9.049694 29 C 6.320538 11.711811 8.140570 8.425346 8.344800 30 C 5.016104 10.424222 6.934698 7.043291 6.977759 31 C 8.183583 13.997024 10.583399 10.572406 10.462607 32 H 8.234352 5.166057 5.290456 5.572913 6.131911 33 H 4.949217 5.644333 5.548425 2.716360 3.448081 34 H 4.889833 2.569417 4.530050 2.406181 2.088332 35 H 8.317052 2.598402 4.548762 6.102608 5.916650 36 H 3.769062 6.177095 2.221540 3.379975 3.599318 37 H 2.424646 9.527717 7.690937 5.228118 5.119562 38 H 4.369608 11.251618 8.819763 7.141739 7.031835 39 H 6.732096 13.311027 10.492720 9.430863 9.306383 40 H 7.160430 12.073978 8.283948 9.062783 8.991092 41 H 4.975808 9.730242 6.002043 6.618400 6.579075 42 H 4.808197 6.182640 2.383218 3.301157 4.070292 43 H 3.747141 6.599165 3.932519 2.496010 3.432153 6 7 8 9 10 6 N 0.000000 7 N 2.275994 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968898 6.872357 5.993557 0.000000 10 N 15.512462 14.277222 13.467560 7.608861 0.000000 11 C 1.360840 1.324861 2.083268 7.946321 15.444419 12 C 1.321675 2.218768 1.350905 6.770784 14.275195 13 C 3.600556 2.435536 1.442498 4.621207 12.036446 14 C 4.293334 3.356626 2.474110 3.783204 11.383359 15 C 4.276386 3.156050 2.851788 4.755864 12.216249 16 C 4.095112 3.623147 3.387230 5.753344 13.179436 17 C 4.659813 4.142578 4.315356 6.864414 14.109475 18 C 5.356925 4.312529 4.793787 7.139728 14.152506 19 C 5.453020 3.890409 4.394649 6.364604 13.276680 20 C 4.955038 3.288276 3.462410 5.171060 12.311090 21 C 5.730414 4.561981 3.761391 2.383150 9.943174 22 C 6.698028 5.782060 4.811688 1.343343 8.906183 23 C 8.410205 7.893756 6.739954 2.313076 7.761365 24 C 8.819344 7.943729 6.939309 1.344158 6.858584 25 C 10.235086 9.241992 8.295292 2.435745 5.393203 26 C 11.220668 10.394622 9.362772 3.716963 4.833588 27 C 12.539861 11.615876 10.631279 4.858501 3.511841 28 C 12.962485 11.815958 10.953374 5.063688 2.593563 29 C 12.125367 10.820273 10.061248 4.216686 3.514935 30 C 10.758468 9.502574 8.714145 2.832863 4.835429 31 C 14.361392 13.161723 12.330464 6.457102 1.168728 32 H 2.150301 2.099030 3.125234 8.883606 16.348581 33 H 2.153097 3.243838 2.133855 6.579470 13.984967 34 H 3.943068 4.039648 3.535082 5.919488 13.359169 35 H 6.117796 5.167984 5.774890 8.115198 14.945764 36 H 6.245166 4.725692 4.194244 2.555706 9.744149 37 H 9.127498 8.787480 7.577244 3.348772 7.688364 38 H 11.053312 10.440361 9.317819 4.071789 5.635256 39 H 13.330671 12.512651 11.477564 5.822304 3.491327 40 H 12.634109 11.178765 10.529004 4.856654 3.495871 41 H 10.175223 8.771894 8.093744 2.468726 5.655922 42 H 4.224260 2.508427 2.055397 4.695840 11.870007 43 H 4.011380 3.253944 2.081228 4.502696 11.729097 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524028 0.000000 14 C 4.262611 3.237333 1.550259 0.000000 15 C 3.965131 3.618393 2.530027 1.561696 0.000000 16 C 3.992653 3.688970 3.518484 2.559826 1.396083 17 C 4.335003 4.606282 4.641044 3.832636 2.401354 18 C 4.687878 5.369455 5.026160 4.366352 2.807341 19 C 4.622413 5.280190 4.363598 3.843123 2.408209 20 C 4.265405 4.485909 3.127943 2.578844 1.394510 21 C 5.615307 4.630267 2.493316 1.476392 2.479802 22 C 6.768762 5.491846 3.513025 2.568271 3.708171 23 C 8.749737 7.125416 5.525214 4.733681 5.963913 24 C 8.948969 7.562823 5.594435 4.792385 5.882956 25 C 10.303830 8.981855 6.910284 6.158033 7.163578 26 C 11.402387 9.935500 8.008733 7.287965 8.372401 27 C 12.667667 11.259393 9.248613 8.550101 9.576247 28 C 12.946301 11.718150 9.534283 8.844980 9.740279 29 C 11.995122 10.927311 8.636767 7.944599 8.727339 30 C 10.654755 9.560103 7.298012 6.571589 7.392315 31 C 14.314413 13.121111 10.903548 10.235997 11.093745 32 H 1.081291 3.130043 4.453063 5.211044 4.702858 33 H 3.147852 1.080251 2.851333 3.360666 4.044291 34 H 4.201768 3.469525 3.747217 2.775237 2.170683 35 H 5.404259 6.285445 6.088762 5.453270 3.893180 36 H 5.899869 5.255320 2.941610 2.194209 2.701512 37 H 9.575049 7.837598 6.425847 5.680927 6.930662 38 H 11.362863 9.752804 8.029621 7.323032 8.495751 39 H 13.528770 12.035004 10.117304 9.434598 10.506583 40 H 12.396239 11.480986 9.110018 8.445783 9.103364 41 H 9.961446 9.032700 6.688838 5.966083 6.654638 42 H 3.759040 3.344805 1.088488 2.182875 2.840650 43 H 4.132721 2.788098 1.093084 2.155798 3.467249 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396895 0.000000 19 C 2.773077 2.374918 1.377184 0.000000 20 C 2.398231 2.738337 2.392042 1.367948 0.000000 21 C 3.617743 4.777943 5.096692 4.353734 3.049292 22 C 4.638996 5.857570 6.296977 5.639295 4.383259 23 C 6.644437 7.911687 8.529337 8.003155 6.783006 24 C 6.751966 7.921396 8.320553 7.631946 6.438129 25 C 8.072350 9.171499 9.461808 8.704498 7.566024 26 C 9.200025 10.342019 10.724936 10.027426 8.875571 27 C 10.438794 11.530167 11.830013 11.083459 9.973602 28 C 10.687790 11.683881 11.821202 10.984300 9.946174 29 C 9.739014 10.666210 10.691760 9.794009 8.800298 30 C 8.402485 9.374854 9.461913 8.589131 7.541056 31 C 12.051210 13.008289 13.089583 12.228604 11.232750 32 H 4.628327 4.669565 4.842166 4.872999 4.790843 33 H 4.056166 5.132875 6.053293 6.005816 5.110238 34 H 1.083184 2.135592 3.403361 3.854942 3.394648 35 H 3.404011 2.145752 1.088665 2.174771 3.394906 36 H 3.991127 4.935206 4.951477 3.985559 2.737096 37 H 7.514952 8.794583 9.489354 9.025124 7.815014 38 H 9.227239 10.431477 10.945942 10.335938 9.151023 39 H 11.321655 12.440183 12.799628 12.090513 10.967944 40 H 10.157461 10.990509 10.882070 9.924423 9.015569 41 H 7.726564 8.624833 8.600935 7.666594 6.661940 42 H 4.037589 4.978984 5.064626 4.152223 2.931260 43 H 4.372862 5.591406 6.075863 5.433906 4.162794 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798889 2.434647 0.000000 24 C 3.533157 2.227359 1.400844 0.000000 25 C 4.807978 3.603379 2.543061 1.465542 0.000000 26 C 6.024786 4.728413 3.003832 2.502826 1.402756 27 C 7.225218 5.986276 4.387793 3.771759 2.423171 28 C 7.427653 6.336769 5.208023 4.265039 2.799642 29 C 6.483689 5.552416 4.962182 3.755054 2.422985 30 C 5.117674 4.169300 3.791009 2.478528 1.403285 31 C 8.803918 7.746294 6.606949 5.689860 4.224475 32 H 6.529560 7.739117 9.784456 9.933861 11.267882 33 H 4.659457 5.272719 6.588028 7.203220 8.643211 34 H 3.915544 4.709906 6.424104 6.752601 8.133222 35 H 6.147217 7.324967 9.532032 9.294923 10.391425 36 H 1.084929 2.085203 4.465571 3.873459 4.929412 37 H 4.846113 3.498389 1.081553 2.234883 2.927564 38 H 6.199502 4.837188 2.690136 2.737115 2.165577 39 H 8.159280 6.874961 5.040925 4.648462 3.407332 40 H 6.969576 6.197235 5.910574 4.625164 3.407661 41 H 4.489838 3.781009 4.068844 2.669195 2.148484 42 H 2.686240 3.813785 5.962423 5.789383 6.977269 43 H 2.787531 3.419660 5.059326 5.276561 6.591046 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400440 13.648276 13.875399 12.878098 11.552365 33 H 9.481714 10.834123 11.410131 10.730101 9.363928 34 H 9.147813 10.438915 10.825109 9.988329 8.633390 35 H 11.659384 12.730311 12.672582 11.519784 10.331694 36 H 6.257177 7.332036 7.328099 6.235082 4.934658 37 H 2.862405 4.193167 5.249146 5.291002 4.307915 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084672 2.147699 41 H 3.396159 3.875610 3.399453 2.146708 1.084461 42 H 8.158072 9.311323 9.448898 8.453886 7.169851 43 H 7.569282 8.826898 9.221851 8.442425 7.120177 31 32 33 34 35 31 C 0.000000 32 H 15.229043 0.000000 33 H 12.823737 4.163156 0.000000 34 H 12.214093 4.922384 3.585656 0.000000 35 H 13.907355 5.374475 6.997587 4.275589 0.000000 36 H 8.642550 6.713139 5.455662 4.527989 5.948141 37 H 6.574706 10.627567 7.192551 7.189235 10.484214 38 H 4.578096 12.393398 9.193628 9.049622 11.905468 39 H 2.670584 14.529916 11.543111 11.254705 13.705708 40 H 2.673276 13.226850 11.370774 10.505843 11.655163 41 H 4.595085 10.810842 8.948406 8.070589 9.449413 42 H 10.768954 4.602861 3.836614 4.496089 6.088820 43 H 10.594086 5.163169 2.771110 4.401614 7.145980 36 37 38 39 40 36 H 0.000000 37 H 5.544271 0.000000 38 H 6.605149 2.180232 0.000000 39 H 8.332668 4.633552 2.455600 0.000000 40 H 6.563240 6.318690 4.960775 4.305085 0.000000 41 H 4.126647 4.796740 4.300154 4.960056 2.481348 42 H 2.723219 6.923206 8.308989 10.231399 8.815580 43 H 3.397914 5.867884 7.498859 9.631856 9.001773 41 42 43 41 H 0.000000 42 H 6.460697 0.000000 43 H 6.643378 1.782340 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): 0.3452728 0.0570149 0.0542866 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 2809.5637916530 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= 0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2822 1261. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3224 2807. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 4 cycles NFock= 4 Conv=0.76D-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 -0.000000150 0.000000351 0.000000628 2 9 0.000001868 -0.000001711 -0.000000684 3 9 0.000000696 -0.000000737 -0.000000649 4 8 0.000000680 -0.000000505 0.000000570 5 1 0.000000565 -0.000000517 0.000000347 6 7 0.000002106 -0.000001495 0.000001422 7 7 0.000000713 -0.000001357 0.000000546 8 7 0.000001771 -0.000001041 0.000001178 9 7 -0.000000567 0.000000623 -0.000000255 10 7 -0.000003007 0.000002743 -0.000001170 11 6 0.000002017 -0.000001795 0.000000875 12 6 0.000000490 -0.000001171 0.000001148 13 6 0.000000700 -0.000000618 0.000000834 14 6 0.000000546 -0.000000634 0.000000357 15 6 0.000000924 -0.000000633 -0.000000320 16 6 0.000001313 -0.000001144 -0.000000186 17 6 0.000001700 -0.000001363 -0.000000601 18 6 0.000001709 -0.000001427 -0.000001020 19 6 0.000001367 -0.000001241 -0.000001019 20 6 0.000001148 -0.000000903 -0.000000427 21 6 0.000000203 -0.000000140 0.000000016 22 6 -0.000000335 0.000000206 -0.000000091 23 6 -0.000001044 0.000000658 0.000000507 24 6 -0.000000904 0.000000891 0.000000134 25 6 -0.000001419 0.000001308 -0.000000166 26 6 -0.000001812 0.000001596 0.000000086 27 6 -0.000002205 0.000002020 -0.000000234 28 6 -0.000002241 0.000002036 -0.000000707 29 6 -0.000001871 0.000001669 -0.000000889 30 6 -0.000001457 0.000001348 -0.000000679 31 6 -0.000002676 0.000002447 -0.000000913 32 1 0.000002143 -0.000001936 0.000000864 33 1 0.000001077 -0.000001088 0.000001563 34 1 0.000001252 -0.000001112 0.000000033 35 1 0.000001959 -0.000001641 -0.000001386 36 1 0.000000153 -0.000000142 -0.000000336 37 1 -0.000001122 0.000000865 0.000000799 38 1 -0.000001753 0.000001493 0.000000370 39 1 -0.000002492 0.000002204 -0.000000020 40 1 -0.000001903 0.000001791 -0.000001294 41 1 -0.000001160 0.000001106 -0.000000889 42 1 0.000000616 -0.000000545 0.000000507 43 1 0.000000401 -0.000000461 0.000001153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003007 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000071 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= -3.68D-11 DEPred=-1.80D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00187 0.00412 0.00630 0.00954 0.01135 Eigenvalues --- 0.01274 0.01530 0.01565 0.01660 0.01799 Eigenvalues --- 0.01811 0.01829 0.02002 0.02041 0.02048 Eigenvalues --- 0.02090 0.02119 0.02127 0.02140 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02228 Eigenvalues --- 0.02261 0.02298 0.02320 0.02445 0.02466 Eigenvalues --- 0.02489 0.03223 0.03785 0.04581 0.05186 Eigenvalues --- 0.05535 0.06453 0.06809 0.07036 0.07374 Eigenvalues --- 0.08433 0.08526 0.09228 0.12751 0.13734 Eigenvalues --- 0.15122 0.15749 0.15888 0.15971 0.15994 Eigenvalues --- 0.16002 0.16005 0.16010 0.16034 0.16212 Eigenvalues --- 0.16304 0.17569 0.20297 0.21374 0.22080 Eigenvalues --- 0.22922 0.23032 0.23413 0.23627 0.23803 Eigenvalues --- 0.23997 0.24340 0.24734 0.24879 0.24990 Eigenvalues --- 0.25013 0.25241 0.25467 0.25984 0.26080 Eigenvalues --- 0.26368 0.30539 0.32084 0.33275 0.34138 Eigenvalues --- 0.34255 0.34674 0.34852 0.35041 0.35078 Eigenvalues --- 0.35144 0.35190 0.35287 0.35467 0.35618 Eigenvalues --- 0.35790 0.36215 0.36430 0.37837 0.39882 Eigenvalues --- 0.40155 0.41434 0.41628 0.41855 0.42306 Eigenvalues --- 0.43355 0.43980 0.44755 0.45016 0.45258 Eigenvalues --- 0.46053 0.46367 0.46682 0.46794 0.48942 Eigenvalues --- 0.49339 0.50985 0.51190 0.51805 0.52443 Eigenvalues --- 0.53302 0.54204 0.54788 0.54976 0.56199 Eigenvalues --- 0.58995 0.65467 1.22458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.98079504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87183504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000485 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 3.37885 -0.00000 0.00000 -0.00000 -0.00000 3.37885 R2 3.19835 0.00000 0.00000 0.00000 0.00000 3.19835 R3 2.54906 0.00000 0.00000 0.00000 0.00000 2.54906 R4 2.58892 -0.00000 0.00000 -0.00000 -0.00000 2.58892 R5 1.82713 0.00000 0.00000 -0.00000 -0.00000 1.82713 R6 2.67861 -0.00000 0.00000 -0.00000 -0.00000 2.67861 R7 2.57162 -0.00000 0.00000 -0.00000 -0.00000 2.57162 R8 2.49760 0.00000 0.00000 0.00000 0.00000 2.49760 R9 2.57338 0.00000 0.00000 0.00000 0.00000 2.57338 R10 2.50363 0.00000 0.00000 0.00000 0.00000 2.50363 R11 2.55284 -0.00000 0.00000 -0.00000 -0.00000 2.55284 R12 2.72593 -0.00000 0.00000 -0.00000 -0.00000 2.72593 R13 2.53855 0.00000 0.00000 0.00000 0.00000 2.53855 R14 2.54009 0.00000 0.00000 0.00000 0.00000 2.54009 R15 2.20858 -0.00000 0.00000 -0.00000 -0.00000 2.20858 R16 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 R17 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R18 2.92957 -0.00000 0.00000 -0.00000 -0.00000 2.92956 R19 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R20 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R21 2.95118 0.00000 0.00000 0.00000 0.00000 2.95118 R22 2.78998 -0.00000 0.00000 -0.00000 -0.00000 2.78998 R23 2.63821 0.00000 0.00000 0.00000 0.00000 2.63821 R24 2.63524 -0.00000 0.00000 -0.00000 -0.00000 2.63524 R25 2.62379 0.00000 0.00000 0.00000 0.00000 2.62379 R26 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.63975 -0.00000 0.00000 -0.00000 -0.00000 2.63975 R28 2.60250 -0.00000 0.00000 -0.00000 -0.00000 2.60250 R29 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R30 2.58505 -0.00000 0.00000 -0.00000 -0.00000 2.58505 R31 2.60971 -0.00000 0.00000 -0.00000 -0.00000 2.60971 R32 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R33 2.64721 0.00000 0.00000 0.00000 0.00000 2.64721 R34 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R35 2.76947 0.00000 0.00000 0.00000 0.00000 2.76947 R36 2.65083 0.00000 0.00000 0.00000 0.00000 2.65083 R37 2.65182 0.00000 0.00000 -0.00000 -0.00000 2.65182 R38 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R39 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R40 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65296 -0.00000 0.00000 -0.00000 -0.00000 2.65296 R43 2.69255 0.00000 0.00000 0.00000 0.00000 2.69255 R44 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R45 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R46 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.54865 0.00000 0.00000 0.00000 0.00000 1.54865 A2 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89279 A3 1.78250 0.00000 0.00000 0.00000 0.00000 1.78250 A4 1.77460 0.00000 0.00000 0.00000 0.00000 1.77461 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A7 2.25554 -0.00000 0.00000 -0.00000 -0.00000 2.25554 A8 1.95386 0.00000 0.00000 0.00000 0.00000 1.95386 A9 2.02221 -0.00000 0.00000 -0.00000 -0.00000 2.02221 A10 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A11 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A12 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A13 2.21814 -0.00000 0.00000 0.00000 0.00000 2.21814 A14 2.13530 -0.00000 0.00000 -0.00000 -0.00000 2.13530 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.88116 0.00000 0.00000 0.00000 0.00000 1.88116 A17 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A18 1.92698 0.00000 0.00000 0.00000 0.00000 1.92698 A19 1.88558 0.00000 0.00000 0.00000 0.00000 1.88559 A20 1.91237 -0.00000 0.00000 0.00000 0.00000 1.91237 A21 1.81950 -0.00000 0.00000 -0.00000 -0.00000 1.81950 A22 1.94097 0.00000 0.00000 0.00000 0.00000 1.94098 A23 1.95788 0.00000 0.00000 0.00000 0.00000 1.95789 A24 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A25 1.93571 -0.00000 0.00000 -0.00000 -0.00000 1.93571 A26 1.90918 0.00000 0.00000 0.00000 0.00000 1.90918 A27 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A28 2.11818 -0.00000 0.00000 -0.00000 -0.00000 2.11818 A29 2.06818 0.00000 0.00000 -0.00000 -0.00000 2.06818 A30 2.07994 -0.00000 0.00000 0.00000 0.00000 2.07994 A31 2.12417 0.00000 0.00000 0.00000 0.00000 2.12417 A32 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A33 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A34 2.08719 -0.00000 0.00000 0.00000 0.00000 2.08719 A35 2.12725 -0.00000 0.00000 -0.00000 -0.00000 2.12725 A36 2.05536 -0.00000 0.00000 -0.00000 -0.00000 2.05536 A37 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A38 2.15259 0.00000 0.00000 0.00000 0.00000 2.15259 A39 2.11599 0.00000 0.00000 0.00000 0.00000 2.11599 A40 2.06013 -0.00000 0.00000 -0.00000 -0.00000 2.06013 A41 2.10376 0.00000 0.00000 0.00000 0.00000 2.10376 A42 2.11753 -0.00000 0.00000 -0.00000 -0.00000 2.11753 A43 2.23358 0.00000 0.00000 0.00000 0.00000 2.23358 A44 2.04321 -0.00000 0.00000 0.00000 0.00000 2.04321 A45 2.00618 -0.00000 0.00000 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2.09228 0.00000 0.00000 -0.00000 -0.00000 2.09228 A65 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A66 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A67 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A70 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A71 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A72 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14171 0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01429 D2 3.07080 0.00000 0.00000 0.00000 0.00000 3.07080 D3 0.00509 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D4 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D5 -2.98066 0.00000 0.00000 0.00000 0.00000 -2.98066 D6 -0.93766 -0.00000 0.00000 -0.00000 -0.00000 -0.93766 D7 1.20682 0.00000 0.00000 0.00000 0.00000 1.20682 D8 0.00363 0.00000 0.00000 0.00000 0.00000 0.00363 D9 3.13511 0.00000 0.00000 0.00000 0.00000 3.13512 D10 -0.01236 -0.00000 0.00000 -0.00001 -0.00001 -0.01237 D11 3.13307 0.00000 0.00000 0.00000 0.00000 3.13307 D12 -0.01367 -0.00000 0.00000 -0.00001 -0.00001 -0.01368 D13 -3.03048 -0.00000 0.00000 -0.00001 -0.00001 -3.03048 D14 0.00623 0.00000 0.00000 0.00001 0.00001 0.00623 D15 -3.12546 0.00000 0.00000 0.00000 0.00000 -3.12546 D16 0.01733 0.00000 0.00000 0.00001 0.00001 0.01734 D17 -3.12789 0.00000 0.00000 0.00000 0.00000 -3.12788 D18 3.02009 0.00000 0.00000 0.00001 0.00001 3.02010 D19 -0.12512 -0.00000 0.00000 -0.00000 -0.00000 -0.12512 D20 1.72186 -0.00000 0.00000 -0.00000 -0.00000 1.72186 D21 -0.39539 -0.00000 0.00000 -0.00000 -0.00000 -0.39540 D22 -2.47517 -0.00000 0.00000 -0.00000 -0.00000 -2.47517 D23 -1.26793 0.00000 0.00000 0.00000 0.00000 -1.26793 D24 2.89801 0.00000 0.00000 0.00000 0.00000 2.89801 D25 0.81823 0.00000 0.00000 0.00000 0.00000 0.81823 D26 0.01973 -0.00000 0.00000 -0.00000 -0.00000 0.01973 D27 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D82 -3.08799 0.00000 0.00000 0.00000 0.00000 -3.08799 D83 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D84 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D85 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D88 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D90 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D93 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D94 -0.00383 0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D100 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D102 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.059715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184973 5.354839 7.777431 2 9 0 0.038817 7.364657 1.077172 3 9 0 2.835335 10.169033 4.824955 4 8 0 2.573641 5.935296 5.054342 5 1 0 1.623310 5.757212 5.053324 6 7 0 4.937337 6.173811 1.641470 7 7 0 4.792272 8.217948 2.631726 8 7 0 4.642553 7.222738 3.549094 9 7 0 1.778247 7.734840 8.788962 10 7 0 0.069398 9.103466 16.076037 11 6 0 4.969242 7.528332 1.514421 12 6 0 4.719696 6.021363 2.936158 13 6 0 4.285586 7.530103 4.912510 14 6 0 2.767517 7.335509 5.159291 15 6 0 1.975958 8.100112 4.051269 16 6 0 1.293651 7.382840 3.066878 17 6 0 0.697989 8.071115 2.018425 18 6 0 0.722047 9.465777 1.943230 19 6 0 1.426066 10.148322 2.910249 20 6 0 2.051574 9.487421 3.931636 21 6 0 2.378626 7.854128 6.485764 22 6 0 2.094117 7.134402 7.629534 23 6 0 1.811324 5.509994 9.420856 24 6 0 1.630212 6.849323 9.789315 25 6 0 1.296180 7.312777 11.138925 26 6 0 1.192194 6.419897 12.215809 27 6 0 0.876713 6.874662 13.484957 28 6 0 0.658471 8.244064 13.700961 29 6 0 0.761309 9.146093 12.630139 30 6 0 1.077230 8.680185 11.365784 31 6 0 0.334771 8.716555 15.005615 32 1 0 5.137013 8.027413 0.569984 33 1 0 4.615007 5.090383 3.473987 34 1 0 1.263942 6.300066 3.069060 35 1 0 0.155973 9.959247 1.155044 36 1 0 2.324035 8.931867 6.597873 37 1 0 1.729757 4.631515 10.046460 38 1 0 1.362832 5.358232 12.068998 39 1 0 0.798978 6.179328 14.313511 40 1 0 0.592580 10.204100 12.799453 41 1 0 1.159342 9.369353 10.532502 42 1 0 4.572491 8.561985 5.106710 43 1 0 4.826693 6.865693 5.591182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317022 0.000000 3 F 5.684764 5.452607 0.000000 4 O 2.811264 4.928112 4.248015 0.000000 5 H 2.810361 4.572120 4.580974 0.966874 0.000000 6 N 6.774676 5.072676 5.524019 4.158321 4.774628 7 N 6.440006 5.073468 3.527973 4.000236 4.686329 8 N 5.235224 5.227325 3.684361 2.864206 3.677812 9 N 2.617828 7.914187 4.770333 4.221184 4.229659 10 N 9.348515 15.099349 11.634977 11.738241 11.623781 11 C 7.190376 4.952482 4.741993 4.561546 5.182274 12 C 5.505179 5.212571 4.931687 3.016565 3.760289 13 C 4.165588 5.724704 3.012448 2.343988 3.201670 14 C 3.334226 4.910229 2.853987 1.417462 1.952296 15 C 4.632978 3.624729 2.370138 2.459635 2.572480 16 C 5.205435 2.352418 3.637375 2.771962 2.587916 17 C 6.538763 1.348906 4.104403 4.158916 3.926955 18 C 7.285455 2.373092 3.642100 5.056848 4.923252 19 C 6.873345 3.610183 2.377513 4.864529 4.890145 20 C 5.646784 4.087209 1.369999 3.761730 3.918680 21 C 2.819991 5.913303 2.885421 2.401857 2.649424 22 C 1.788008 6.871006 4.198101 2.880871 2.958914 23 C 1.692493 8.729182 6.624013 4.452915 4.378562 24 C 2.566889 8.871276 6.092427 4.913804 4.860285 25 C 3.990378 10.140144 7.098832 6.368007 6.289781 26 C 4.671099 11.237975 8.448707 7.309573 7.205985 27 C 6.049567 12.445693 9.470201 8.650852 8.538064 28 C 6.765060 12.669545 9.339578 9.152175 9.049695 29 C 6.320539 11.711813 8.140570 8.425347 8.344801 30 C 5.016104 10.424224 6.934698 7.043292 6.977760 31 C 8.183583 13.997026 10.583400 10.572407 10.462607 32 H 8.234347 5.166052 5.290467 5.572907 6.131905 33 H 4.949205 5.644339 5.548426 2.716353 3.448074 34 H 4.889837 2.569417 4.530050 2.406182 2.088334 35 H 8.317056 2.598402 4.548762 6.102608 5.916652 36 H 3.769062 6.177095 2.221541 3.379975 3.599317 37 H 2.424647 9.527721 7.690937 5.228119 5.119564 38 H 4.369608 11.251622 8.819763 7.141741 7.031836 39 H 6.732096 13.311030 10.492721 9.430865 9.306384 40 H 7.160430 12.073979 8.283948 9.062783 8.991093 41 H 4.975808 9.730244 6.002043 6.618401 6.579075 42 H 4.808199 6.182635 2.383213 3.301156 4.070291 43 H 3.747138 6.599167 3.932514 2.496012 3.432154 6 7 8 9 10 6 N 0.000000 7 N 2.275993 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968895 6.872357 5.993556 0.000000 10 N 15.512460 14.277226 13.467560 7.608861 0.000000 11 C 1.360840 1.324862 2.083268 7.946322 15.444422 12 C 1.321675 2.218768 1.350905 6.770778 14.275190 13 C 3.600557 2.435536 1.442498 4.621206 12.036447 14 C 4.293335 3.356623 2.474108 3.783204 11.383359 15 C 4.276392 3.156044 2.851788 4.755865 12.216249 16 C 4.095117 3.623135 3.387228 5.753346 13.179438 17 C 4.659821 4.142566 4.315354 6.864416 14.109477 18 C 5.356936 4.312521 4.793787 7.139730 14.152507 19 C 5.453032 3.890406 4.394650 6.364605 13.276681 20 C 4.955047 3.288275 3.462412 5.171061 12.311090 21 C 5.730415 4.561980 3.761390 2.383150 9.943174 22 C 6.698025 5.782059 4.811686 1.343343 8.906184 23 C 8.410199 7.893754 6.739951 2.313076 7.761365 24 C 8.819340 7.943729 6.939308 1.344158 6.858584 25 C 10.235083 9.241993 8.295291 2.435745 5.393203 26 C 11.220664 10.394624 9.362771 3.716963 4.833588 27 C 12.539857 11.615879 10.631278 4.858501 3.511841 28 C 12.962482 11.815962 10.953374 5.063688 2.593563 29 C 12.125366 10.820276 10.061249 4.216686 3.514935 30 C 10.758467 9.502577 8.714145 2.832863 4.835429 31 C 14.361390 13.161727 12.330464 6.457102 1.168728 32 H 2.150301 2.099030 3.125234 8.883609 16.348587 33 H 2.153098 3.243838 2.133855 6.579462 13.984958 34 H 3.943067 4.039634 3.535077 5.919490 13.359171 35 H 6.117809 5.167976 5.774891 8.115200 14.945765 36 H 6.245169 4.725695 4.194246 2.555706 9.744149 37 H 9.127491 8.787478 7.577241 3.348772 7.688364 38 H 11.053306 10.440361 9.317817 4.071789 5.635256 39 H 13.330667 12.512653 11.477563 5.822305 3.491327 40 H 12.634110 11.178770 10.529005 4.856655 3.495871 41 H 10.175224 8.771897 8.093744 2.468726 5.655922 42 H 4.224260 2.508428 2.055397 4.695844 11.870012 43 H 4.011379 3.253945 2.081228 4.502692 11.729095 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466179 2.524028 0.000000 14 C 4.262611 3.237330 1.550259 0.000000 15 C 3.965133 3.618393 2.530026 1.561696 0.000000 16 C 3.992651 3.688969 3.518482 2.559827 1.396083 17 C 4.335002 4.606284 4.641043 3.832636 2.401354 18 C 4.687882 5.369459 5.026158 4.366352 2.807341 19 C 4.622421 5.280195 4.363596 3.843123 2.408209 20 C 4.265412 4.485912 3.127941 2.578844 1.394509 21 C 5.615309 4.630264 2.493315 1.476392 2.479802 22 C 6.768762 5.491840 3.513024 2.568271 3.708172 23 C 8.749734 7.125408 5.525215 4.733682 5.963914 24 C 8.948969 7.562816 5.594435 4.792386 5.882957 25 C 10.303831 8.981849 6.910284 6.158034 7.163579 26 C 11.402387 9.935493 8.008733 7.287965 8.372402 27 C 12.667667 11.259387 9.248614 8.550101 9.576248 28 C 12.946303 11.718145 9.534284 8.844980 9.740279 29 C 11.995125 10.927307 8.636767 7.944599 8.727340 30 C 10.654758 9.560099 7.298012 6.571589 7.392315 31 C 14.314416 13.121106 10.903549 10.235998 11.093746 32 H 1.081291 3.130043 4.453063 5.211044 4.702861 33 H 3.147852 1.080252 2.851333 3.360663 4.044292 34 H 4.201760 3.469521 3.747217 2.775238 2.170683 35 H 5.404264 6.285449 6.088760 5.453270 3.893180 36 H 5.899874 5.255319 2.941610 2.194209 2.701512 37 H 9.575045 7.837589 6.425847 5.680928 6.930663 38 H 11.362861 9.752797 8.029622 7.323033 8.495752 39 H 13.528770 12.034997 10.117305 9.434599 10.506584 40 H 12.396244 11.480983 9.110018 8.445783 9.103364 41 H 9.961450 9.032696 6.688838 5.966083 6.654639 42 H 3.759041 3.344805 1.088488 2.182874 2.840646 43 H 4.132722 2.788099 1.093084 2.155797 3.467248 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396894 0.000000 19 C 2.773077 2.374918 1.377184 0.000000 20 C 2.398231 2.738337 2.392043 1.367948 0.000000 21 C 3.617743 4.777944 5.096693 4.353734 3.049292 22 C 4.638998 5.857572 6.296978 5.639296 4.383259 23 C 6.644439 7.911690 8.529339 8.003156 6.783007 24 C 6.751968 7.921398 8.320555 7.631947 6.438130 25 C 8.072352 9.171501 9.461810 8.704499 7.566024 26 C 9.200027 10.342021 10.724938 10.027427 8.875571 27 C 10.438796 11.530169 11.830015 11.083460 9.973603 28 C 10.687791 11.683883 11.821203 10.984301 9.946174 29 C 9.739015 10.666211 10.691761 9.794010 8.800298 30 C 8.402487 9.374855 9.461915 8.589132 7.541057 31 C 12.051212 13.008291 13.089584 12.228604 11.232750 32 H 4.628324 4.669564 4.842172 4.873009 4.790852 33 H 4.056168 5.132880 6.053299 6.005821 5.110242 34 H 1.083184 2.135592 3.403361 3.854942 3.394648 35 H 3.404011 2.145752 1.088665 2.174771 3.394906 36 H 3.991128 4.935207 4.951477 3.985559 2.737096 37 H 7.514955 8.794586 9.489357 9.025125 7.815015 38 H 9.227242 10.431480 10.945944 10.335939 9.151023 39 H 11.321657 12.440185 12.799629 12.090515 10.967945 40 H 10.157462 10.990510 10.882071 9.924423 9.015569 41 H 7.726566 8.624835 8.600936 7.666594 6.661940 42 H 4.037584 4.978978 5.064619 4.152215 2.931255 43 H 4.372863 5.591407 6.075862 5.433904 4.162791 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798889 2.434647 0.000000 24 C 3.533158 2.227359 1.400844 0.000000 25 C 4.807978 3.603380 2.543061 1.465543 0.000000 26 C 6.024786 4.728414 3.003833 2.502827 1.402756 27 C 7.225219 5.986277 4.387793 3.771760 2.423172 28 C 7.427654 6.336769 5.208023 4.265039 2.799642 29 C 6.483689 5.552416 4.962182 3.755054 2.422985 30 C 5.117674 4.169300 3.791009 2.478528 1.403285 31 C 8.803918 7.746294 6.606949 5.689861 4.224475 32 H 6.529562 7.739117 9.784454 9.933862 11.267885 33 H 4.659452 5.272710 6.588017 7.203210 8.643201 34 H 3.915546 4.709908 6.424107 6.752604 8.133225 35 H 6.147218 7.324969 9.532035 9.294926 10.391427 36 H 1.084929 2.085202 4.465571 3.873459 4.929412 37 H 4.846113 3.498390 1.081554 2.234883 2.927564 38 H 6.199502 4.837189 2.690136 2.737115 2.165577 39 H 8.159281 6.874962 5.040926 4.648462 3.407332 40 H 6.969576 6.197235 5.910574 4.625164 3.407661 41 H 4.489838 3.781009 4.068844 2.669195 2.148484 42 H 2.686242 3.813787 5.962428 5.789387 6.977274 43 H 2.787528 3.419657 5.059325 5.276559 6.591044 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400441 13.648278 13.875403 12.878104 11.552370 33 H 9.481704 10.834113 11.410121 10.730093 9.363920 34 H 9.147816 10.438918 10.825112 9.988331 8.633392 35 H 11.659386 12.730313 12.672584 11.519785 10.331695 36 H 6.257177 7.332037 7.328099 6.235082 4.934658 37 H 2.862405 4.193167 5.249147 5.291002 4.307915 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084672 2.147699 41 H 3.396159 3.875610 3.399453 2.146709 1.084461 42 H 8.158078 9.311329 9.448903 8.453891 7.169856 43 H 7.569280 8.826896 9.221848 8.442422 7.120174 31 32 33 34 35 31 C 0.000000 32 H 15.229048 0.000000 33 H 12.823728 4.163156 0.000000 34 H 12.214096 4.922376 3.585657 0.000000 35 H 13.907357 5.374481 6.997594 4.275589 0.000000 36 H 8.642550 6.713145 5.455658 4.527990 5.948141 37 H 6.574706 10.627563 7.192539 7.189239 10.484217 38 H 4.578096 12.393397 9.193617 9.049625 11.905471 39 H 2.670583 14.529918 11.543100 11.254708 13.705711 40 H 2.673276 13.226858 11.370767 10.505844 11.655164 41 H 4.595085 10.810848 8.948399 8.070591 9.449414 42 H 10.768960 4.602861 3.836614 4.496086 6.088812 43 H 10.594083 5.163169 2.771110 4.401616 7.145979 36 37 38 39 40 36 H 0.000000 37 H 5.544271 0.000000 38 H 6.605149 2.180232 0.000000 39 H 8.332668 4.633552 2.455600 0.000000 40 H 6.563240 6.318690 4.960775 4.305085 0.000000 41 H 4.126647 4.796741 4.300154 4.960056 2.481349 42 H 2.723221 6.923211 8.308995 10.231405 8.815585 43 H 3.397910 5.867884 7.498858 9.631854 9.001769 41 42 43 41 H 0.000000 42 H 6.460700 0.000000 43 H 6.643374 1.782340 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): 0.3452728 0.0570149 0.0542866 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 2809.5638738247 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= -0.000000 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 4.88D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3035 2917. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2561 374. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 -0.000000420 0.000000213 0.000000594 2 9 0.000001943 -0.000001675 -0.000000648 3 9 0.000000702 -0.000000607 -0.000000549 4 8 0.000000546 -0.000000486 0.000000659 5 1 0.000000540 -0.000000570 0.000000368 6 7 0.000001383 -0.000001744 0.000001250 7 7 0.000001876 -0.000001303 0.000000822 8 7 0.000000727 -0.000001007 0.000000659 9 7 -0.000000679 0.000000550 -0.000000060 10 7 -0.000003007 0.000002757 -0.000001138 11 6 0.000001699 -0.000001565 0.000001077 12 6 0.000001859 -0.000001244 0.000001501 13 6 0.000000629 -0.000000592 0.000000622 14 6 0.000000543 -0.000000609 0.000000288 15 6 0.000000905 -0.000000816 -0.000000310 16 6 0.000001234 -0.000001165 -0.000000208 17 6 0.000001666 -0.000001385 -0.000000558 18 6 0.000001690 -0.000001398 -0.000001034 19 6 0.000001328 -0.000001250 -0.000001050 20 6 0.000001110 -0.000000829 -0.000000543 21 6 0.000000151 -0.000000116 -0.000000017 22 6 -0.000000211 0.000000155 0.000000243 23 6 -0.000000824 0.000000795 0.000000580 24 6 -0.000000990 0.000000881 -0.000000084 25 6 -0.000001406 0.000001254 -0.000000240 26 6 -0.000001790 0.000001597 0.000000028 27 6 -0.000002192 0.000001941 -0.000000250 28 6 -0.000002237 0.000002063 -0.000000695 29 6 -0.000001865 0.000001713 -0.000000931 30 6 -0.000001460 0.000001343 -0.000000687 31 6 -0.000002685 0.000002432 -0.000000947 32 1 0.000002104 -0.000001936 0.000000840 33 1 0.000001112 -0.000001079 0.000001523 34 1 0.000001249 -0.000001121 0.000000097 35 1 0.000001986 -0.000001653 -0.000001358 36 1 0.000000131 -0.000000065 -0.000000336 37 1 -0.000001093 0.000000969 0.000000699 38 1 -0.000001768 0.000001555 0.000000392 39 1 -0.000002493 0.000002215 -0.000000038 40 1 -0.000001900 0.000001779 -0.000001295 41 1 -0.000001166 0.000001085 -0.000000850 42 1 0.000000636 -0.000000612 0.000000535 43 1 0.000000437 -0.000000470 0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003007 RMS 0.000001236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000054 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= -2.27D-12 DEPred=-1.06D-11 R= 2.15D-01 Trust test= 2.15D-01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00187 0.00419 0.00624 0.00964 0.01134 Eigenvalues --- 0.01273 0.01530 0.01566 0.01655 0.01799 Eigenvalues --- 0.01811 0.01829 0.02003 0.02041 0.02047 Eigenvalues --- 0.02089 0.02119 0.02127 0.02136 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02229 Eigenvalues --- 0.02262 0.02296 0.02319 0.02446 0.02466 Eigenvalues --- 0.02492 0.03228 0.03733 0.04607 0.05193 Eigenvalues --- 0.05535 0.06461 0.06810 0.07057 0.07358 Eigenvalues --- 0.08433 0.08513 0.09227 0.12743 0.13795 Eigenvalues --- 0.15109 0.15765 0.15886 0.15970 0.15995 Eigenvalues --- 0.16003 0.16005 0.16010 0.16034 0.16216 Eigenvalues --- 0.16302 0.17588 0.20301 0.21416 0.22082 Eigenvalues --- 0.22929 0.23083 0.23415 0.23631 0.23802 Eigenvalues --- 0.23996 0.24326 0.24729 0.24878 0.24991 Eigenvalues --- 0.25022 0.25241 0.25470 0.25980 0.26079 Eigenvalues --- 0.26371 0.30734 0.32121 0.33274 0.34135 Eigenvalues --- 0.34257 0.34695 0.34853 0.35041 0.35076 Eigenvalues --- 0.35143 0.35188 0.35288 0.35478 0.35615 Eigenvalues --- 0.35786 0.36206 0.36466 0.37861 0.39791 Eigenvalues --- 0.40184 0.41430 0.41639 0.41838 0.42306 Eigenvalues --- 0.43344 0.44005 0.44759 0.45016 0.45263 Eigenvalues --- 0.46032 0.46350 0.46684 0.46790 0.48953 Eigenvalues --- 0.49295 0.51010 0.51181 0.51726 0.52460 Eigenvalues --- 0.53281 0.54331 0.54776 0.54999 0.56197 Eigenvalues --- 0.58984 0.65495 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=-4.69961175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87498442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37885 -0.00000 0.00000 0.00000 0.00000 3.37885 R2 3.19835 0.00000 0.00000 0.00000 0.00000 3.19835 R3 2.54906 0.00000 0.00000 0.00000 0.00000 2.54906 R4 2.58892 -0.00000 0.00000 -0.00000 -0.00000 2.58892 R5 1.82713 0.00000 0.00000 0.00000 0.00000 1.82713 R6 2.67861 -0.00000 0.00000 -0.00000 -0.00000 2.67861 R7 2.57162 0.00000 0.00000 0.00000 0.00000 2.57162 R8 2.49760 -0.00000 0.00000 -0.00000 -0.00000 2.49760 R9 2.57338 -0.00000 0.00000 -0.00000 -0.00000 2.57338 R10 2.50363 -0.00000 0.00000 -0.00000 -0.00000 2.50363 R11 2.55284 -0.00000 0.00000 -0.00000 -0.00000 2.55284 R12 2.72593 0.00000 0.00000 0.00000 0.00000 2.72593 R13 2.53855 -0.00000 0.00000 -0.00000 -0.00000 2.53855 R14 2.54009 -0.00000 0.00000 -0.00000 -0.00000 2.54009 R15 2.20858 0.00000 0.00000 0.00000 0.00000 2.20858 R16 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 R17 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R18 2.92956 0.00000 0.00000 0.00000 0.00000 2.92957 R19 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R20 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R21 2.95118 0.00000 0.00000 0.00000 0.00000 2.95118 R22 2.78998 0.00000 0.00000 0.00000 0.00000 2.78998 R23 2.63821 -0.00000 0.00000 -0.00000 -0.00000 2.63821 R24 2.63524 0.00000 0.00000 0.00000 0.00000 2.63524 R25 2.62379 -0.00000 0.00000 -0.00000 -0.00000 2.62379 R26 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.63975 -0.00000 0.00000 0.00000 0.00000 2.63975 R28 2.60250 -0.00000 0.00000 -0.00000 -0.00000 2.60250 R29 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R30 2.58505 0.00000 0.00000 0.00000 0.00000 2.58505 R31 2.60971 0.00000 0.00000 0.00000 0.00000 2.60971 R32 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R33 2.64721 -0.00000 0.00000 -0.00000 -0.00000 2.64721 R34 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R35 2.76947 -0.00000 0.00000 -0.00000 -0.00000 2.76947 R36 2.65083 -0.00000 0.00000 -0.00000 -0.00000 2.65083 R37 2.65182 -0.00000 0.00000 -0.00000 -0.00000 2.65182 R38 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R39 2.05086 -0.00000 0.00000 -0.00000 -0.00000 2.05086 R40 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R41 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65296 -0.00000 0.00000 -0.00000 -0.00000 2.65296 R43 2.69255 0.00000 0.00000 -0.00000 -0.00000 2.69255 R44 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R45 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R46 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.54865 -0.00000 0.00000 -0.00000 -0.00000 1.54865 A2 1.89279 0.00000 0.00000 0.00000 0.00000 1.89279 A3 1.78250 -0.00000 0.00000 -0.00000 -0.00000 1.78250 A4 1.77461 -0.00000 0.00000 -0.00000 -0.00000 1.77460 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10390 -0.00000 0.00000 -0.00000 -0.00000 2.10390 A7 2.25554 -0.00000 0.00000 0.00000 0.00000 2.25554 A8 1.95386 -0.00000 0.00000 -0.00000 -0.00000 1.95386 A9 2.02221 0.00000 0.00000 0.00000 0.00000 2.02221 A10 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A11 2.11423 -0.00000 0.00000 -0.00000 -0.00000 2.11423 A12 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A13 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A14 2.13530 0.00000 0.00000 0.00000 0.00000 2.13530 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.88116 -0.00000 0.00000 -0.00000 -0.00000 1.88116 A17 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A18 1.92698 -0.00000 0.00000 0.00000 0.00000 1.92698 A19 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88558 A20 1.91237 0.00000 0.00000 -0.00000 -0.00000 1.91237 A21 1.81950 0.00000 0.00000 0.00000 0.00000 1.81950 A22 1.94098 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A23 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A24 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A25 1.93571 -0.00000 0.00000 -0.00000 -0.00000 1.93571 A26 1.90918 -0.00000 0.00000 -0.00000 -0.00000 1.90918 A27 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A28 2.11818 0.00000 0.00000 0.00000 0.00000 2.11818 A29 2.06818 0.00000 0.00000 0.00000 0.00000 2.06819 A30 2.07994 -0.00000 0.00000 -0.00000 -0.00000 2.07994 A31 2.12417 -0.00000 0.00000 -0.00000 -0.00000 2.12417 A32 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A33 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A34 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08719 A35 2.12725 0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.05536 -0.00000 0.00000 -0.00000 -0.00000 2.05536 A37 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A38 2.15259 -0.00000 0.00000 -0.00000 -0.00000 2.15259 A39 2.11599 0.00000 0.00000 0.00000 0.00000 2.11599 A40 2.06013 0.00000 0.00000 0.00000 0.00000 2.06013 A41 2.10376 -0.00000 0.00000 0.00000 0.00000 2.10376 A42 2.11753 -0.00000 0.00000 -0.00000 -0.00000 2.11753 A43 2.23358 -0.00000 0.00000 0.00000 0.00000 2.23358 A44 2.04321 0.00000 0.00000 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2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A64 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A65 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A66 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A67 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A70 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A71 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A72 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 -0.01429 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D2 3.07080 -0.00000 0.00000 -0.00000 -0.00000 3.07080 D3 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D4 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D5 -2.98066 -0.00000 0.00000 -0.00000 -0.00000 -2.98066 D6 -0.93766 0.00000 0.00000 0.00000 0.00000 -0.93766 D7 1.20682 -0.00000 0.00000 -0.00000 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0.81823 D26 0.01973 0.00000 0.00000 0.00000 0.00000 0.01973 D27 -3.06743 0.00000 0.00000 0.00000 0.00000 -3.06743 D28 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D29 3.13181 -0.00000 0.00000 -0.00000 -0.00000 3.13181 D30 1.18822 0.00000 0.00000 0.00000 0.00000 1.18822 D31 -0.88393 0.00000 0.00000 0.00000 0.00000 -0.88393 D32 -2.98439 -0.00000 0.00000 0.00000 0.00000 -2.98439 D33 -3.00461 0.00000 0.00000 0.00000 0.00000 -3.00461 D34 1.20642 0.00000 0.00000 0.00000 0.00000 1.20643 D35 -0.89404 0.00000 0.00000 0.00000 0.00000 -0.89403 D36 -0.91366 0.00000 0.00000 0.00000 0.00000 -0.91365 D37 -2.98581 0.00000 0.00000 0.00000 0.00000 -2.98580 D38 1.19692 -0.00000 0.00000 0.00000 0.00000 1.19692 D39 -0.08733 -0.00000 0.00000 0.00000 0.00000 -0.08733 D40 -3.10458 -0.00000 0.00000 -0.00000 -0.00000 -3.10458 D41 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 D42 -1.11041 0.00000 0.00000 -0.00000 -0.00000 -1.11041 D43 -2.25957 0.00000 0.00000 0.00000 0.00000 -2.25957 D44 1.00637 0.00000 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0.00000 -0.00000 -0.00000 -3.12104 D63 -3.12169 -0.00000 0.00000 0.00000 0.00000 -3.12169 D64 0.06251 0.00000 0.00000 0.00000 0.00000 0.06251 D65 0.06275 -0.00000 0.00000 -0.00000 -0.00000 0.06275 D66 -3.03623 -0.00000 0.00000 -0.00000 -0.00000 -3.03623 D67 -0.03015 0.00000 0.00000 0.00000 0.00000 -0.03015 D68 3.06676 0.00000 0.00000 0.00000 0.00000 3.06676 D69 3.05076 0.00000 0.00000 0.00000 0.00000 3.05076 D70 -0.02572 -0.00000 0.00000 -0.00000 -0.00000 -0.02572 D71 0.03574 -0.00000 0.00000 -0.00000 -0.00000 0.03574 D72 3.11584 0.00000 0.00000 0.00000 0.00000 3.11584 D73 -3.08303 -0.00000 0.00000 -0.00000 -0.00000 -3.08303 D74 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D75 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D76 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D77 -3.12597 -0.00000 0.00000 -0.00000 -0.00000 -3.12598 D78 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D79 -3.09251 0.00000 0.00000 -0.00000 -0.00000 -3.09251 D80 0.04654 0.00000 0.00000 -0.00000 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-0.00094 D99 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D102 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.466674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184968 5.354838 7.777430 2 9 0 0.038814 7.364653 1.077175 3 9 0 2.835336 10.169031 4.824955 4 8 0 2.573641 5.935294 5.054343 5 1 0 1.623310 5.757210 5.053325 6 7 0 4.937334 6.173820 1.641465 7 7 0 4.792277 8.217953 2.631730 8 7 0 4.642555 7.222740 3.549094 9 7 0 1.778247 7.734839 8.788962 10 7 0 0.069399 9.103469 16.076036 11 6 0 4.969242 7.528341 1.514422 12 6 0 4.719699 6.021367 2.936153 13 6 0 4.285588 7.530100 4.912510 14 6 0 2.767518 7.335506 5.159291 15 6 0 1.975958 8.100109 4.051270 16 6 0 1.293650 7.382837 3.066880 17 6 0 0.697987 8.071112 2.018427 18 6 0 0.722045 9.465773 1.943232 19 6 0 1.426066 10.148319 2.910249 20 6 0 2.051575 9.487418 3.931636 21 6 0 2.378627 7.854126 6.485765 22 6 0 2.094116 7.134401 7.629534 23 6 0 1.811321 5.509994 9.420856 24 6 0 1.630211 6.849323 9.789315 25 6 0 1.296179 7.312777 11.138925 26 6 0 1.192191 6.419898 12.215809 27 6 0 0.876711 6.874663 13.484956 28 6 0 0.658472 8.244066 13.700960 29 6 0 0.761312 9.146095 12.630139 30 6 0 1.077232 8.680186 11.365783 31 6 0 0.334772 8.716558 15.005614 32 1 0 5.137012 8.027426 0.569986 33 1 0 4.615010 5.090385 3.473978 34 1 0 1.263941 6.300063 3.069063 35 1 0 0.155971 9.959244 1.155046 36 1 0 2.324039 8.931866 6.597873 37 1 0 1.729754 4.631515 10.046460 38 1 0 1.362827 5.358232 12.068997 39 1 0 0.798973 6.179330 14.313511 40 1 0 0.592584 10.204102 12.799453 41 1 0 1.159345 9.369354 10.532501 42 1 0 4.572494 8.561980 5.106714 43 1 0 4.826693 6.865686 5.591179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317018 0.000000 3 F 5.684765 5.452607 0.000000 4 O 2.811264 4.928111 4.248016 0.000000 5 H 2.810358 4.572118 4.580975 0.966874 0.000000 6 N 6.774682 5.072672 5.524013 4.158326 4.774632 7 N 6.440010 5.073477 3.527969 4.000242 4.686335 8 N 5.235229 5.227328 3.684359 2.864210 3.677817 9 N 2.617828 7.914185 4.770334 4.221184 4.229658 10 N 9.348515 15.099346 11.634976 11.738240 11.623780 11 C 7.190381 4.952484 4.741986 4.561551 5.182278 12 C 5.505188 5.212572 4.931685 3.016571 3.760296 13 C 4.165589 5.724705 3.012450 2.343989 3.201670 14 C 3.334226 4.910228 2.853987 1.417462 1.952296 15 C 4.632977 3.624729 2.370139 2.459635 2.572480 16 C 5.205432 2.352417 3.637375 2.771961 2.587915 17 C 6.538760 1.348906 4.104403 4.158916 3.926954 18 C 7.285452 2.373092 3.642100 5.056847 4.923251 19 C 6.873343 3.610183 2.377513 4.864529 4.890145 20 C 5.646783 4.087210 1.369999 3.761730 3.918680 21 C 2.819991 5.913303 2.885422 2.401857 2.649424 22 C 1.788008 6.871004 4.198102 2.880870 2.958914 23 C 1.692493 8.729178 6.624013 4.452915 4.378561 24 C 2.566889 8.871273 6.092427 4.913804 4.860284 25 C 3.990378 10.140141 7.098832 6.368007 6.289780 26 C 4.671099 11.237971 8.448707 7.309572 7.205983 27 C 6.049567 12.445689 9.470201 8.650851 8.538063 28 C 6.765060 12.669542 9.339577 9.152174 9.049694 29 C 6.320538 11.711810 8.140569 8.425346 8.344800 30 C 5.016104 10.424222 6.934698 7.043292 6.977759 31 C 8.183583 13.997023 10.583399 10.572406 10.462607 32 H 8.234351 5.166056 5.290458 5.572911 6.131909 33 H 4.949216 5.644336 5.548426 2.716360 3.448081 34 H 4.889833 2.569417 4.530050 2.406181 2.088332 35 H 8.317053 2.598402 4.548762 6.102608 5.916651 36 H 3.769062 6.177096 2.221541 3.379975 3.599318 37 H 2.424647 9.527717 7.690937 5.228118 5.119562 38 H 4.369608 11.251617 8.819763 7.141740 7.031834 39 H 6.732096 13.311026 10.492721 9.430864 9.306383 40 H 7.160430 12.073977 8.283947 9.062783 8.991092 41 H 4.975808 9.730242 6.002043 6.618400 6.579075 42 H 4.808198 6.182639 2.383217 3.301157 4.070292 43 H 3.747141 6.599166 3.932518 2.496010 3.432153 6 7 8 9 10 6 N 0.000000 7 N 2.275994 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968897 6.872357 5.993557 0.000000 10 N 15.512462 14.277223 13.467561 7.608861 0.000000 11 C 1.360840 1.324862 2.083268 7.946322 15.444420 12 C 1.321675 2.218768 1.350905 6.770783 14.275195 13 C 3.600556 2.435536 1.442498 4.621207 12.036447 14 C 4.293334 3.356625 2.474110 3.783204 11.383359 15 C 4.276388 3.156047 2.851789 4.755864 12.216248 16 C 4.095114 3.623143 3.387230 5.753344 13.179435 17 C 4.659815 4.142574 4.315356 6.864414 14.109474 18 C 5.356928 4.312525 4.793787 7.139728 14.152504 19 C 5.453023 3.890407 4.394649 6.364603 13.276679 20 C 4.955040 3.288274 3.462411 5.171060 12.311089 21 C 5.730414 4.561980 3.761390 2.383150 9.943174 22 C 6.698028 5.782059 4.811688 1.343343 8.906183 23 C 8.410205 7.893756 6.739954 2.313076 7.761365 24 C 8.819344 7.943729 6.939310 1.344158 6.858584 25 C 10.235086 9.241992 8.295293 2.435745 5.393203 26 C 11.220668 10.394623 9.362773 3.716963 4.833588 27 C 12.539861 11.615878 10.631280 4.858501 3.511841 28 C 12.962485 11.815959 10.953375 5.063688 2.593563 29 C 12.125367 10.820273 10.061249 4.216686 3.514935 30 C 10.758468 9.502574 8.714145 2.832863 4.835429 31 C 14.361392 13.161724 12.330465 6.457102 1.168728 32 H 2.150301 2.099030 3.125234 8.883607 16.348583 33 H 2.153097 3.243838 2.133855 6.579469 13.984966 34 H 3.943069 4.039644 3.535081 5.919488 13.359168 35 H 6.117800 5.167981 5.774890 8.115198 14.945762 36 H 6.245167 4.725692 4.194244 2.555706 9.744148 37 H 9.127498 8.787481 7.577244 3.348772 7.688364 38 H 11.053312 10.440362 9.317820 4.071789 5.635256 39 H 13.330671 12.512653 11.477565 5.822304 3.491327 40 H 12.634109 11.178766 10.529004 4.856654 3.495871 41 H 10.175223 8.771893 8.093744 2.468726 5.655922 42 H 4.224260 2.508428 2.055397 4.695841 11.870008 43 H 4.011379 3.253944 2.081228 4.502695 11.729098 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524028 0.000000 14 C 4.262611 3.237332 1.550259 0.000000 15 C 3.965131 3.618393 2.530026 1.561696 0.000000 16 C 3.992653 3.688971 3.518484 2.559826 1.396082 17 C 4.335002 4.606283 4.641044 3.832636 2.401354 18 C 4.687878 5.369457 5.026160 4.366352 2.807340 19 C 4.622414 5.280191 4.363597 3.843123 2.408209 20 C 4.265406 4.485910 3.127942 2.578844 1.394509 21 C 5.615307 4.630267 2.493315 1.476392 2.479802 22 C 6.768762 5.491845 3.513025 2.568271 3.708171 23 C 8.749737 7.125415 5.525216 4.733682 5.963913 24 C 8.948969 7.562822 5.594435 4.792386 5.882956 25 C 10.303830 8.981854 6.910285 6.158033 7.163578 26 C 11.402388 9.935500 8.008734 7.287965 8.372401 27 C 12.667668 11.259393 9.248614 8.550101 9.576247 28 C 12.946302 11.718150 9.534284 8.844980 9.740278 29 C 11.995123 10.927310 8.636767 7.944599 8.727339 30 C 10.654756 9.560102 7.298012 6.571588 7.392314 31 C 14.314414 13.121111 10.903549 10.235997 11.093745 32 H 1.081291 3.130043 4.453063 5.211044 4.702858 33 H 3.147852 1.080252 2.851333 3.360666 4.044292 34 H 4.201766 3.469525 3.747217 2.775237 2.170683 35 H 5.404260 6.285446 6.088761 5.453270 3.893180 36 H 5.899869 5.255320 2.941610 2.194209 2.701512 37 H 9.575049 7.837597 6.425848 5.680928 6.930662 38 H 11.362864 9.752804 8.029623 7.323033 8.495751 39 H 13.528771 12.035004 10.117306 9.434598 10.506583 40 H 12.396240 11.480986 9.110018 8.445782 9.103363 41 H 9.961446 9.032699 6.688838 5.966083 6.654638 42 H 3.759040 3.344805 1.088488 2.182875 2.840649 43 H 4.132721 2.788097 1.093084 2.155797 3.467249 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396895 0.000000 19 C 2.773076 2.374918 1.377184 0.000000 20 C 2.398231 2.738337 2.392043 1.367948 0.000000 21 C 3.617743 4.777943 5.096693 4.353734 3.049292 22 C 4.638996 5.857570 6.296977 5.639295 4.383259 23 C 6.644437 7.911687 8.529337 8.003154 6.783006 24 C 6.751966 7.921395 8.320553 7.631945 6.438129 25 C 8.072350 9.171498 9.461807 8.704497 7.566023 26 C 9.200024 10.342018 10.724935 10.027425 8.875570 27 C 10.438793 11.530166 11.830012 11.083458 9.973601 28 C 10.687789 11.683880 11.821201 10.984299 9.946173 29 C 9.739013 10.666209 10.691759 9.794008 8.800297 30 C 8.402485 9.374853 9.461913 8.589130 7.541056 31 C 12.051209 13.008288 13.089582 12.228603 11.232749 32 H 4.628326 4.669564 4.842167 4.873001 4.790844 33 H 4.056168 5.132878 6.053295 6.005818 5.110240 34 H 1.083184 2.135592 3.403361 3.854942 3.394648 35 H 3.404011 2.145752 1.088665 2.174771 3.394906 36 H 3.991128 4.935207 4.951477 3.985559 2.737096 37 H 7.514952 8.794582 9.489354 9.025123 7.815014 38 H 9.227239 10.431476 10.945941 10.335937 9.151022 39 H 11.321654 12.440182 12.799626 12.090512 10.967944 40 H 10.157460 10.990508 10.882069 9.924422 9.015568 41 H 7.726564 8.624833 8.600935 7.666593 6.661940 42 H 4.037588 4.978983 5.064625 4.152221 2.931259 43 H 4.372863 5.591406 6.075863 5.433905 4.162793 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798889 2.434647 0.000000 24 C 3.533157 2.227359 1.400844 0.000000 25 C 4.807978 3.603379 2.543061 1.465543 0.000000 26 C 6.024786 4.728414 3.003832 2.502826 1.402756 27 C 7.225218 5.986276 4.387793 3.771760 2.423171 28 C 7.427653 6.336769 5.208023 4.265039 2.799642 29 C 6.483689 5.552416 4.962182 3.755054 2.422985 30 C 5.117674 4.169300 3.791009 2.478528 1.403285 31 C 8.803918 7.746294 6.606949 5.689860 4.224475 32 H 6.529560 7.739117 9.784456 9.933861 11.267883 33 H 4.659456 5.272718 6.588027 7.203219 8.643210 34 H 3.915545 4.709906 6.424104 6.752601 8.133222 35 H 6.147218 7.324968 9.532032 9.294923 10.391425 36 H 1.084929 2.085202 4.465571 3.873459 4.929411 37 H 4.846113 3.498389 1.081554 2.234883 2.927564 38 H 6.199502 4.837188 2.690136 2.737115 2.165577 39 H 8.159281 6.874961 5.040925 4.648462 3.407332 40 H 6.969576 6.197235 5.910574 4.625164 3.407661 41 H 4.489837 3.781009 4.068844 2.669195 2.148484 42 H 2.686240 3.813785 5.962425 5.789384 6.977271 43 H 2.787530 3.419660 5.059328 5.276562 6.591047 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400441 13.648277 13.875400 12.878100 11.552365 33 H 9.481714 10.834122 11.410130 10.730100 9.363927 34 H 9.147812 10.438915 10.825109 9.988328 8.633390 35 H 11.659383 12.730310 12.672581 11.519783 10.331693 36 H 6.257177 7.332036 7.328099 6.235081 4.934657 37 H 2.862405 4.193167 5.249147 5.291002 4.307915 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084672 2.147699 41 H 3.396159 3.875610 3.399453 2.146709 1.084461 42 H 8.158075 9.311326 9.448899 8.453887 7.169852 43 H 7.569283 8.826899 9.221852 8.442425 7.120177 31 32 33 34 35 31 C 0.000000 32 H 15.229044 0.000000 33 H 12.823736 4.163156 0.000000 34 H 12.214093 4.922382 3.585658 0.000000 35 H 13.907354 5.374475 6.997590 4.275589 0.000000 36 H 8.642549 6.713140 5.455661 4.527990 5.948142 37 H 6.574706 10.627567 7.192550 7.189236 10.484214 38 H 4.578096 12.393398 9.193628 9.049621 11.905467 39 H 2.670584 14.529918 11.543110 11.254705 13.705707 40 H 2.673276 13.226851 11.370773 10.505842 11.655162 41 H 4.595085 10.810842 8.948404 8.070589 9.449413 42 H 10.768956 4.602861 3.836614 4.496089 6.088818 43 H 10.594087 5.163169 2.771109 4.401614 7.145980 36 37 38 39 40 36 H 0.000000 37 H 5.544271 0.000000 38 H 6.605149 2.180232 0.000000 39 H 8.332667 4.633552 2.455600 0.000000 40 H 6.563239 6.318690 4.960775 4.305085 0.000000 41 H 4.126646 4.796741 4.300154 4.960056 2.481348 42 H 2.723219 6.923208 8.308992 10.231402 8.815581 43 H 3.397912 5.867886 7.498861 9.631857 9.001772 41 42 43 41 H 0.000000 42 H 6.460697 0.000000 43 H 6.643377 1.782340 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): 0.3452727 0.0570149 0.0542866 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 2809.5638180522 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3222 1007. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2877 2733. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 4 cycles NFock= 4 Conv=0.76D-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 -0.000000273 0.000000301 0.000000784 2 9 0.000001919 -0.000001686 -0.000000640 3 9 0.000000788 -0.000000622 -0.000000522 4 8 0.000000665 -0.000000552 0.000000595 5 1 0.000000545 -0.000000520 0.000000353 6 7 0.000001927 -0.000001551 0.000001362 7 7 0.000001092 -0.000001350 0.000000632 8 7 0.000001405 -0.000001034 0.000001094 9 7 -0.000000611 0.000000543 -0.000000098 10 7 -0.000003012 0.000002749 -0.000001155 11 6 0.000001893 -0.000001741 0.000000892 12 6 0.000000891 -0.000001181 0.000001218 13 6 0.000000700 -0.000000649 0.000000750 14 6 0.000000587 -0.000000619 0.000000232 15 6 0.000000997 -0.000000855 -0.000000146 16 6 0.000001257 -0.000001143 -0.000000284 17 6 0.000001640 -0.000001395 -0.000000648 18 6 0.000001669 -0.000001542 -0.000001057 19 6 0.000001375 -0.000000972 -0.000001039 20 6 0.000001052 -0.000000927 -0.000000555 21 6 0.000000164 -0.000000125 0.000000023 22 6 -0.000000299 0.000000161 0.000000039 23 6 -0.000000951 0.000000773 0.000000433 24 6 -0.000000934 0.000000824 0.000000053 25 6 -0.000001403 0.000001248 -0.000000217 26 6 -0.000001794 0.000001615 0.000000009 27 6 -0.000002196 0.000001965 -0.000000242 28 6 -0.000002242 0.000002024 -0.000000700 29 6 -0.000001866 0.000001717 -0.000000934 30 6 -0.000001455 0.000001316 -0.000000679 31 6 -0.000002675 0.000002446 -0.000000909 32 1 0.000002128 -0.000001940 0.000000864 33 1 0.000001078 -0.000001084 0.000001565 34 1 0.000001255 -0.000001123 0.000000070 35 1 0.000001962 -0.000001639 -0.000001381 36 1 0.000000137 -0.000000065 -0.000000345 37 1 -0.000001107 0.000000974 0.000000705 38 1 -0.000001766 0.000001550 0.000000399 39 1 -0.000002494 0.000002216 -0.000000026 40 1 -0.000001904 0.000001786 -0.000001290 41 1 -0.000001166 0.000001101 -0.000000863 42 1 0.000000615 -0.000000535 0.000000518 43 1 0.000000408 -0.000000457 0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003012 RMS 0.000001234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000039 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= 5.91D-12 DEPred=-5.47D-12 R=-1.08D+00 Trust test=-1.08D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00188 0.00416 0.00629 0.00957 0.01134 Eigenvalues --- 0.01275 0.01530 0.01567 0.01657 0.01799 Eigenvalues --- 0.01810 0.01829 0.02002 0.02041 0.02047 Eigenvalues --- 0.02091 0.02119 0.02127 0.02139 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02228 Eigenvalues --- 0.02261 0.02297 0.02318 0.02445 0.02467 Eigenvalues --- 0.02491 0.03256 0.03809 0.04594 0.05194 Eigenvalues --- 0.05536 0.06469 0.06817 0.07044 0.07350 Eigenvalues --- 0.08433 0.08524 0.09229 0.12738 0.13709 Eigenvalues --- 0.15090 0.15757 0.15885 0.15970 0.15995 Eigenvalues --- 0.16003 0.16006 0.16010 0.16034 0.16206 Eigenvalues --- 0.16292 0.17576 0.20311 0.21390 0.22082 Eigenvalues --- 0.22927 0.23061 0.23419 0.23625 0.23803 Eigenvalues --- 0.23995 0.24336 0.24722 0.24880 0.24991 Eigenvalues --- 0.25019 0.25242 0.25464 0.25955 0.26081 Eigenvalues --- 0.26355 0.30677 0.32097 0.33278 0.34140 Eigenvalues --- 0.34223 0.34693 0.34853 0.35041 0.35078 Eigenvalues --- 0.35144 0.35190 0.35289 0.35481 0.35615 Eigenvalues --- 0.35791 0.36203 0.36478 0.37828 0.39770 Eigenvalues --- 0.40178 0.41429 0.41635 0.41850 0.42306 Eigenvalues --- 0.43347 0.44035 0.44771 0.45020 0.45267 Eigenvalues --- 0.45998 0.46354 0.46683 0.46786 0.48936 Eigenvalues --- 0.49267 0.51005 0.51186 0.51689 0.52476 Eigenvalues --- 0.53288 0.54292 0.54770 0.55017 0.56168 Eigenvalues --- 0.59006 0.65473 1.22449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.37174388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87517957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000275 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 3.37885 -0.00000 0.00000 -0.00000 -0.00000 3.37885 R2 3.19835 -0.00000 0.00000 -0.00000 -0.00000 3.19835 R3 2.54906 0.00000 0.00000 0.00000 0.00000 2.54906 R4 2.58892 0.00000 0.00000 0.00000 0.00000 2.58892 R5 1.82713 0.00000 0.00000 0.00000 0.00000 1.82713 R6 2.67861 -0.00000 0.00000 -0.00000 -0.00000 2.67861 R7 2.57162 -0.00000 0.00000 -0.00000 -0.00000 2.57162 R8 2.49760 0.00000 0.00000 0.00000 0.00000 2.49760 R9 2.57338 0.00000 0.00000 0.00000 0.00000 2.57338 R10 2.50363 0.00000 0.00000 0.00000 0.00000 2.50363 R11 2.55284 0.00000 0.00000 -0.00000 -0.00000 2.55284 R12 2.72593 -0.00000 0.00000 -0.00000 -0.00000 2.72593 R13 2.53855 0.00000 0.00000 0.00000 0.00000 2.53855 R14 2.54009 -0.00000 0.00000 -0.00000 -0.00000 2.54009 R15 2.20858 -0.00000 0.00000 -0.00000 -0.00000 2.20858 R16 2.04334 -0.00000 0.00000 0.00000 0.00000 2.04334 R17 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R18 2.92957 -0.00000 0.00000 -0.00000 -0.00000 2.92957 R19 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R20 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R21 2.95118 0.00000 0.00000 -0.00000 -0.00000 2.95118 R22 2.78998 0.00000 0.00000 0.00000 0.00000 2.78998 R23 2.63821 0.00000 0.00000 0.00000 0.00000 2.63821 R24 2.63524 0.00000 0.00000 0.00000 0.00000 2.63524 R25 2.62379 0.00000 0.00000 0.00000 0.00000 2.62379 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.63975 0.00000 0.00000 -0.00000 -0.00000 2.63975 R28 2.60250 0.00000 0.00000 0.00000 0.00000 2.60250 R29 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R30 2.58505 0.00000 0.00000 0.00000 0.00000 2.58505 R31 2.60971 0.00000 0.00000 0.00000 0.00000 2.60971 R32 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R33 2.64721 -0.00000 0.00000 -0.00000 -0.00000 2.64721 R34 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R35 2.76947 -0.00000 0.00000 -0.00000 -0.00000 2.76947 R36 2.65083 -0.00000 0.00000 -0.00000 -0.00000 2.65083 R37 2.65182 -0.00000 0.00000 -0.00000 -0.00000 2.65182 R38 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R39 2.05086 -0.00000 0.00000 -0.00000 -0.00000 2.05086 R40 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65296 0.00000 0.00000 0.00000 0.00000 2.65296 R43 2.69255 0.00000 0.00000 0.00000 0.00000 2.69255 R44 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R45 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R46 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.54865 0.00000 0.00000 0.00000 0.00000 1.54865 A2 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89279 A3 1.78250 0.00000 0.00000 -0.00000 -0.00000 1.78250 A4 1.77460 0.00000 0.00000 0.00000 0.00000 1.77461 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A7 2.25554 -0.00000 0.00000 -0.00000 -0.00000 2.25554 A8 1.95386 0.00000 0.00000 0.00000 0.00000 1.95386 A9 2.02221 -0.00000 0.00000 -0.00000 -0.00000 2.02221 A10 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A11 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A12 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A13 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A14 2.13530 -0.00000 0.00000 -0.00000 -0.00000 2.13530 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.88116 0.00000 0.00000 0.00000 0.00000 1.88116 A17 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A18 1.92698 0.00000 0.00000 -0.00000 -0.00000 1.92698 A19 1.88558 0.00000 0.00000 0.00000 0.00000 1.88558 A20 1.91237 -0.00000 0.00000 0.00000 0.00000 1.91237 A21 1.81950 -0.00000 0.00000 -0.00000 -0.00000 1.81950 A22 1.94097 0.00000 0.00000 0.00000 0.00000 1.94098 A23 1.95788 0.00000 0.00000 0.00000 0.00000 1.95789 A24 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A25 1.93571 0.00000 0.00000 -0.00000 -0.00000 1.93571 A26 1.90918 0.00000 0.00000 0.00000 0.00000 1.90918 A27 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A28 2.11818 -0.00000 0.00000 -0.00000 -0.00000 2.11818 A29 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06818 A30 2.07994 0.00000 0.00000 -0.00000 -0.00000 2.07994 A31 2.12417 0.00000 0.00000 0.00000 0.00000 2.12417 A32 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A33 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A34 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08719 A35 2.12725 0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 A37 2.07439 -0.00000 0.00000 -0.00000 -0.00000 2.07439 A38 2.15259 -0.00000 0.00000 -0.00000 -0.00000 2.15259 A39 2.11599 -0.00000 0.00000 -0.00000 -0.00000 2.11599 A40 2.06013 -0.00000 0.00000 -0.00000 -0.00000 2.06013 A41 2.10376 -0.00000 0.00000 -0.00000 -0.00000 2.10376 A42 2.11753 0.00000 0.00000 0.00000 0.00000 2.11753 A43 2.23358 0.00000 0.00000 -0.00000 -0.00000 2.23358 A44 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 A45 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A46 1.96646 -0.00000 0.00000 -0.00000 -0.00000 1.96646 A47 2.18553 0.00000 0.00000 0.00000 0.00000 2.18553 A48 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A49 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A50 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A51 2.23277 -0.00000 0.00000 -0.00000 -0.00000 2.23277 A52 2.00410 -0.00000 0.00000 -0.00000 -0.00000 2.00410 A53 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A54 2.18222 0.00000 0.00000 0.00000 0.00000 2.18222 A55 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A56 2.08585 0.00000 0.00000 0.00000 0.00000 2.08585 A57 2.07667 -0.00000 0.00000 -0.00000 -0.00000 2.07667 A58 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A59 2.10269 -0.00000 0.00000 0.00000 0.00000 2.10269 A60 2.07274 -0.00000 0.00000 -0.00000 -0.00000 2.07274 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A63 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A64 2.09228 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D9 3.13511 0.00000 0.00000 0.00000 0.00000 3.13512 D10 -0.01237 -0.00000 0.00000 -0.00000 -0.00000 -0.01237 D11 3.13307 0.00000 0.00000 0.00000 0.00000 3.13307 D12 -0.01367 -0.00000 0.00000 -0.00000 -0.00000 -0.01368 D13 -3.03048 -0.00000 0.00000 -0.00000 -0.00000 -3.03048 D14 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D15 -3.12546 0.00000 0.00000 0.00000 0.00000 -3.12546 D16 0.01733 0.00000 0.00000 0.00001 0.00001 0.01734 D17 -3.12789 0.00000 0.00000 0.00000 0.00000 -3.12789 D18 3.02010 0.00000 0.00000 0.00000 0.00000 3.02010 D19 -0.12512 -0.00000 0.00000 -0.00000 -0.00000 -0.12512 D20 1.72186 -0.00000 0.00000 -0.00000 -0.00000 1.72186 D21 -0.39539 -0.00000 0.00000 -0.00000 -0.00000 -0.39540 D22 -2.47517 -0.00000 0.00000 -0.00000 -0.00000 -2.47517 D23 -1.26793 0.00000 0.00000 0.00000 0.00000 -1.26793 D24 2.89801 0.00000 0.00000 0.00000 0.00000 2.89801 D25 0.81823 0.00000 0.00000 0.00000 0.00000 0.81823 D26 0.01973 -0.00000 0.00000 -0.00000 -0.00000 0.01973 D27 -3.06743 -0.00000 0.00000 -0.00000 -0.00000 -3.06743 D28 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D29 3.13181 0.00000 0.00000 0.00000 0.00000 3.13181 D30 1.18822 -0.00000 0.00000 -0.00000 -0.00000 1.18822 D31 -0.88393 -0.00000 0.00000 -0.00000 -0.00000 -0.88393 D32 -2.98439 -0.00000 0.00000 -0.00000 -0.00000 -2.98439 D33 -3.00461 -0.00000 0.00000 -0.00000 -0.00000 -3.00461 D34 1.20643 -0.00000 0.00000 -0.00000 -0.00000 1.20643 D35 -0.89403 -0.00000 0.00000 -0.00000 -0.00000 -0.89403 D36 -0.91365 -0.00000 0.00000 -0.00000 -0.00000 -0.91366 D37 -2.98580 -0.00000 0.00000 -0.00000 -0.00000 -2.98581 D38 1.19692 0.00000 0.00000 -0.00000 -0.00000 1.19692 D39 -0.08733 0.00000 0.00000 -0.00000 -0.00000 -0.08733 D40 -3.10458 0.00000 0.00000 0.00000 0.00000 -3.10458 D41 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 D42 -1.11041 0.00000 0.00000 0.00000 0.00000 -1.11041 D43 -2.25957 -0.00000 0.00000 -0.00000 -0.00000 -2.25957 D44 1.00637 -0.00000 0.00000 -0.00000 -0.00000 1.00637 D45 0.20979 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-0.00000 -3.12169 D64 0.06251 -0.00000 0.00000 -0.00000 -0.00000 0.06251 D65 0.06275 0.00000 0.00000 0.00000 0.00000 0.06275 D66 -3.03623 -0.00000 0.00000 -0.00000 -0.00000 -3.03623 D67 -0.03015 -0.00000 0.00000 -0.00000 -0.00000 -0.03015 D68 3.06676 -0.00000 0.00000 -0.00000 -0.00000 3.06676 D69 3.05076 -0.00000 0.00000 -0.00000 -0.00000 3.05076 D70 -0.02572 0.00000 0.00000 0.00000 0.00000 -0.02572 D71 0.03574 0.00000 0.00000 0.00000 0.00000 0.03574 D72 3.11584 -0.00000 0.00000 -0.00000 -0.00000 3.11584 D73 -3.08303 0.00000 0.00000 0.00000 0.00000 -3.08303 D74 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D75 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D76 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D77 -3.12598 0.00000 0.00000 0.00000 0.00000 -3.12598 D78 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D79 -3.09251 -0.00000 0.00000 -0.00000 -0.00000 -3.09251 D80 0.04654 -0.00000 0.00000 -0.00000 -0.00000 0.04654 D81 0.05615 0.00000 0.00000 0.00000 0.00000 0.05615 D82 -3.08799 0.00000 0.00000 0.00000 0.00000 -3.08799 D83 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D84 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D85 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D88 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D89 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 D90 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D93 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D94 -0.00383 0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D102 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.720055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184972 5.354839 7.777431 2 9 0 0.038816 7.364655 1.077174 3 9 0 2.835334 10.169033 4.824955 4 8 0 2.573642 5.935296 5.054342 5 1 0 1.623311 5.757211 5.053324 6 7 0 4.937336 6.173814 1.641469 7 7 0 4.792273 8.217950 2.631726 8 7 0 4.642554 7.222739 3.549094 9 7 0 1.778247 7.734840 8.788962 10 7 0 0.069398 9.103467 16.076037 11 6 0 4.969242 7.528335 1.514421 12 6 0 4.719698 6.021365 2.936157 13 6 0 4.285587 7.530103 4.912510 14 6 0 2.767517 7.335508 5.159291 15 6 0 1.975958 8.100111 4.051269 16 6 0 1.293651 7.382839 3.066878 17 6 0 0.697988 8.071113 2.018426 18 6 0 0.722046 9.465775 1.943231 19 6 0 1.426065 10.148321 2.910249 20 6 0 2.051574 9.487420 3.931636 21 6 0 2.378627 7.854128 6.485765 22 6 0 2.094117 7.134402 7.629534 23 6 0 1.811322 5.509994 9.420856 24 6 0 1.630212 6.849323 9.789315 25 6 0 1.296180 7.312777 11.138925 26 6 0 1.192192 6.419897 12.215809 27 6 0 0.876711 6.874662 13.484956 28 6 0 0.658471 8.244065 13.700960 29 6 0 0.761311 9.146094 12.630139 30 6 0 1.077232 8.680185 11.365784 31 6 0 0.334771 8.716556 15.005615 32 1 0 5.137012 8.027416 0.569984 33 1 0 4.615010 5.090384 3.473985 34 1 0 1.263942 6.300065 3.069061 35 1 0 0.155971 9.959246 1.155045 36 1 0 2.324037 8.931867 6.597873 37 1 0 1.729756 4.631515 10.046460 38 1 0 1.362828 5.358232 12.068997 39 1 0 0.798974 6.179328 14.313510 40 1 0 0.592583 10.204101 12.799454 41 1 0 1.159345 9.369354 10.532502 42 1 0 4.572492 8.561984 5.106711 43 1 0 4.826693 6.865692 5.591181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317021 0.000000 3 F 5.684765 5.452607 0.000000 4 O 2.811264 4.928111 4.248015 0.000000 5 H 2.810360 4.572119 4.580975 0.966874 0.000000 6 N 6.774678 5.072675 5.524018 4.158322 4.774629 7 N 6.440007 5.073470 3.527972 4.000237 4.686330 8 N 5.235226 5.227326 3.684361 2.864207 3.677814 9 N 2.617828 7.914186 4.770333 4.221185 4.229659 10 N 9.348515 15.099348 11.634976 11.738241 11.623780 11 C 7.190378 4.952482 4.741992 4.561547 5.182275 12 C 5.505182 5.212572 4.931687 3.016567 3.760291 13 C 4.165589 5.724705 3.012449 2.343989 3.201670 14 C 3.334226 4.910229 2.853987 1.417462 1.952296 15 C 4.632978 3.624729 2.370139 2.459635 2.572480 16 C 5.205434 2.352417 3.637375 2.771961 2.587916 17 C 6.538762 1.348906 4.104403 4.158916 3.926955 18 C 7.285454 2.373092 3.642100 5.056848 4.923251 19 C 6.873344 3.610183 2.377513 4.864530 4.890145 20 C 5.646783 4.087209 1.369999 3.761730 3.918680 21 C 2.819991 5.913303 2.885421 2.401857 2.649424 22 C 1.788008 6.871005 4.198101 2.880871 2.958914 23 C 1.692493 8.729180 6.624013 4.452915 4.378561 24 C 2.566889 8.871275 6.092427 4.913804 4.860285 25 C 3.990378 10.140143 7.098832 6.368007 6.289781 26 C 4.671099 11.237973 8.448707 7.309572 7.205984 27 C 6.049566 12.445691 9.470201 8.650852 8.538063 28 C 6.765060 12.669543 9.339577 9.152175 9.049695 29 C 6.320538 11.711812 8.140570 8.425347 8.344801 30 C 5.016104 10.424223 6.934698 7.043292 6.977760 31 C 8.183583 13.997025 10.583399 10.572407 10.462607 32 H 8.234349 5.166053 5.290465 5.572908 6.131906 33 H 4.949209 5.644339 5.548427 2.716355 3.448077 34 H 4.889836 2.569417 4.530050 2.406182 2.088333 35 H 8.317055 2.598402 4.548762 6.102608 5.916651 36 H 3.769062 6.177096 2.221540 3.379975 3.599318 37 H 2.424647 9.527719 7.690937 5.228119 5.119563 38 H 4.369608 11.251619 8.819763 7.141740 7.031835 39 H 6.732096 13.311028 10.492721 9.430864 9.306383 40 H 7.160430 12.073979 8.283948 9.062783 8.991093 41 H 4.975808 9.730243 6.002043 6.618401 6.579075 42 H 4.808199 6.182636 2.383214 3.301157 4.070291 43 H 3.747140 6.599167 3.932515 2.496012 3.432154 6 7 8 9 10 6 N 0.000000 7 N 2.275993 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968896 6.872357 5.993557 0.000000 10 N 15.512461 14.277226 13.467561 7.608861 0.000000 11 C 1.360840 1.324862 2.083268 7.946322 15.444422 12 C 1.321675 2.218768 1.350905 6.770780 14.275192 13 C 3.600556 2.435536 1.442498 4.621207 12.036447 14 C 4.293334 3.356623 2.474109 3.783204 11.383359 15 C 4.276391 3.156045 2.851788 4.755864 12.216248 16 C 4.095116 3.623137 3.387228 5.753345 13.179437 17 C 4.659819 4.142568 4.315355 6.864416 14.109476 18 C 5.356934 4.312522 4.793787 7.139729 14.152506 19 C 5.453030 3.890406 4.394650 6.364604 13.276680 20 C 4.955046 3.288275 3.462412 5.171060 12.311089 21 C 5.730415 4.561980 3.761390 2.383150 9.943174 22 C 6.698026 5.782059 4.811687 1.343343 8.906184 23 C 8.410201 7.893755 6.739952 2.313076 7.761365 24 C 8.819341 7.943730 6.939309 1.344158 6.858584 25 C 10.235084 9.241993 8.295292 2.435745 5.393203 26 C 11.220665 10.394624 9.362772 3.716963 4.833588 27 C 12.539859 11.615879 10.631279 4.858501 3.511841 28 C 12.962483 11.815961 10.953375 5.063688 2.593563 29 C 12.125366 10.820275 10.061249 4.216686 3.514935 30 C 10.758467 9.502576 8.714145 2.832863 4.835429 31 C 14.361391 13.161727 12.330465 6.457102 1.168728 32 H 2.150301 2.099030 3.125234 8.883608 16.348586 33 H 2.153097 3.243838 2.133855 6.579464 13.984961 34 H 3.943068 4.039636 3.535078 5.919490 13.359170 35 H 6.117806 5.167978 5.774891 8.115199 14.945764 36 H 6.245169 4.725694 4.194245 2.555706 9.744149 37 H 9.127493 8.787479 7.577242 3.348772 7.688364 38 H 11.053308 10.440362 9.317818 4.071789 5.635256 39 H 13.330668 12.512653 11.477564 5.822304 3.491327 40 H 12.634109 11.178768 10.529004 4.856654 3.495871 41 H 10.175223 8.771896 8.093744 2.468726 5.655922 42 H 4.224260 2.508428 2.055397 4.695843 11.870011 43 H 4.011379 3.253945 2.081228 4.502693 11.729096 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466179 2.524028 0.000000 14 C 4.262611 3.237331 1.550259 0.000000 15 C 3.965133 3.618394 2.530026 1.561696 0.000000 16 C 3.992651 3.688970 3.518483 2.559827 1.396083 17 C 4.335002 4.606284 4.641043 3.832636 2.401354 18 C 4.687881 5.369459 5.026159 4.366352 2.807341 19 C 4.622420 5.280194 4.363597 3.843123 2.408209 20 C 4.265411 4.485912 3.127942 2.578844 1.394510 21 C 5.615308 4.630265 2.493315 1.476392 2.479802 22 C 6.768762 5.491842 3.513025 2.568271 3.708172 23 C 8.749735 7.125410 5.525216 4.733682 5.963914 24 C 8.948969 7.562818 5.594435 4.792386 5.882956 25 C 10.303831 8.981850 6.910285 6.158033 7.163578 26 C 11.402387 9.935495 8.008734 7.287965 8.372402 27 C 12.667668 11.259389 9.248615 8.550101 9.576247 28 C 12.946303 11.718147 9.534284 8.844980 9.740279 29 C 11.995125 10.927308 8.636767 7.944599 8.727340 30 C 10.654757 9.560100 7.298012 6.571589 7.392315 31 C 14.314416 13.121108 10.903549 10.235997 11.093745 32 H 1.081291 3.130043 4.453063 5.211044 4.702860 33 H 3.147852 1.080252 2.851333 3.360664 4.044293 34 H 4.201761 3.469523 3.747217 2.775237 2.170683 35 H 5.404263 6.285449 6.088760 5.453270 3.893180 36 H 5.899872 5.255319 2.941610 2.194209 2.701512 37 H 9.575046 7.837592 6.425848 5.680928 6.930662 38 H 11.362862 9.752799 8.029623 7.323033 8.495751 39 H 13.528771 12.034999 10.117306 9.434599 10.506583 40 H 12.396242 11.480984 9.110018 8.445783 9.103364 41 H 9.961448 9.032697 6.688838 5.966083 6.654638 42 H 3.759041 3.344805 1.088488 2.182874 2.840647 43 H 4.132721 2.788098 1.093084 2.155797 3.467248 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396894 0.000000 19 C 2.773077 2.374918 1.377184 0.000000 20 C 2.398231 2.738337 2.392043 1.367948 0.000000 21 C 3.617743 4.777944 5.096693 4.353735 3.049292 22 C 4.638997 5.857571 6.296978 5.639295 4.383259 23 C 6.644438 7.911688 8.529337 8.003155 6.783006 24 C 6.751967 7.921397 8.320554 7.631946 6.438129 25 C 8.072351 9.171500 9.461808 8.704498 7.566024 26 C 9.200026 10.342019 10.724936 10.027426 8.875571 27 C 10.438794 11.530167 11.830013 11.083459 9.973602 28 C 10.687790 11.683881 11.821202 10.984300 9.946174 29 C 9.739015 10.666211 10.691761 9.794009 8.800298 30 C 8.402486 9.374854 9.461914 8.589131 7.541056 31 C 12.051211 13.008290 13.089583 12.228604 11.232749 32 H 4.628324 4.669564 4.842170 4.873007 4.790850 33 H 4.056169 5.132880 6.053298 6.005821 5.110242 34 H 1.083184 2.135592 3.403361 3.854942 3.394648 35 H 3.404011 2.145752 1.088665 2.174771 3.394906 36 H 3.991128 4.935207 4.951477 3.985559 2.737096 37 H 7.514953 8.794584 9.489355 9.025124 7.815014 38 H 9.227240 10.431477 10.945942 10.335938 9.151023 39 H 11.321655 12.440183 12.799628 12.090513 10.967944 40 H 10.157462 10.990510 10.882070 9.924423 9.015569 41 H 7.726565 8.624834 8.600936 7.666594 6.661940 42 H 4.037586 4.978980 5.064621 4.152217 2.931256 43 H 4.372863 5.591407 6.075863 5.433905 4.162792 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798889 2.434647 0.000000 24 C 3.533157 2.227359 1.400844 0.000000 25 C 4.807978 3.603379 2.543061 1.465543 0.000000 26 C 6.024786 4.728414 3.003832 2.502826 1.402756 27 C 7.225219 5.986276 4.387793 3.771759 2.423171 28 C 7.427653 6.336769 5.208023 4.265039 2.799642 29 C 6.483689 5.552416 4.962182 3.755054 2.422985 30 C 5.117674 4.169300 3.791009 2.478528 1.403285 31 C 8.803918 7.746294 6.606949 5.689860 4.224475 32 H 6.529562 7.739117 9.784455 9.933862 11.267884 33 H 4.659453 5.272713 6.588020 7.203213 8.643204 34 H 3.915546 4.709907 6.424106 6.752603 8.133224 35 H 6.147218 7.324969 9.532033 9.294924 10.391426 36 H 1.084929 2.085203 4.465571 3.873459 4.929412 37 H 4.846113 3.498389 1.081554 2.234883 2.927564 38 H 6.199502 4.837188 2.690136 2.737115 2.165577 39 H 8.159281 6.874962 5.040925 4.648462 3.407332 40 H 6.969576 6.197235 5.910574 4.625164 3.407661 41 H 4.489838 3.781009 4.068844 2.669195 2.148484 42 H 2.686242 3.813787 5.962428 5.789387 6.977274 43 H 2.787529 3.419659 5.059327 5.276560 6.591045 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400441 13.648278 13.875403 12.878103 11.552368 33 H 9.481707 10.834116 11.410124 10.730095 9.363922 34 H 9.147814 10.438917 10.825111 9.988330 8.633391 35 H 11.659384 12.730312 12.672583 11.519785 10.331694 36 H 6.257177 7.332037 7.328099 6.235082 4.934657 37 H 2.862405 4.193167 5.249146 5.291002 4.307915 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084673 2.147699 41 H 3.396159 3.875610 3.399453 2.146709 1.084461 42 H 8.158078 9.311329 9.448902 8.453890 7.169854 43 H 7.569282 8.826898 9.221850 8.442423 7.120175 31 32 33 34 35 31 C 0.000000 32 H 15.229047 0.000000 33 H 12.823730 4.163156 0.000000 34 H 12.214095 4.922377 3.585658 0.000000 35 H 13.907355 5.374479 6.997594 4.275589 0.000000 36 H 8.642550 6.713144 5.455659 4.527991 5.948142 37 H 6.574706 10.627564 7.192543 7.189237 10.484215 38 H 4.578096 12.393398 9.193621 9.049623 11.905469 39 H 2.670584 14.529918 11.543104 11.254707 13.705708 40 H 2.673276 13.226856 11.370768 10.505844 11.655164 41 H 4.595085 10.810846 8.948400 8.070590 9.449414 42 H 10.768959 4.602862 3.836614 4.496087 6.088814 43 H 10.594085 5.163169 2.771109 4.401616 7.145980 36 37 38 39 40 36 H 0.000000 37 H 5.544271 0.000000 38 H 6.605149 2.180232 0.000000 39 H 8.332668 4.633552 2.455600 0.000000 40 H 6.563240 6.318690 4.960775 4.305085 0.000000 41 H 4.126646 4.796740 4.300154 4.960056 2.481348 42 H 2.723220 6.923211 8.308995 10.231405 8.815583 43 H 3.397911 5.867885 7.498860 9.631856 9.001770 41 42 43 41 H 0.000000 42 H 6.460699 0.000000 43 H 6.643374 1.782340 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): 0.3452728 0.0570149 0.0542866 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 2809.5638431107 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.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 3.89D-15 for 1971. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2902 2716. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1935. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2842 1367. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 4 cycles NFock= 4 Conv=0.83D-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 -0.000000369 0.000000243 0.000000548 2 9 0.000001945 -0.000001655 -0.000000631 3 9 0.000000677 -0.000000675 -0.000000610 4 8 0.000000545 -0.000000522 0.000000639 5 1 0.000000573 -0.000000555 0.000000369 6 7 0.000001553 -0.000001645 0.000001369 7 7 0.000001652 -0.000001254 0.000000687 8 7 0.000000936 -0.000001069 0.000000842 9 7 -0.000000634 0.000000647 -0.000000233 10 7 -0.000003015 0.000002758 -0.000001134 11 6 0.000001745 -0.000001625 0.000001013 12 6 0.000001568 -0.000001292 0.000001325 13 6 0.000000615 -0.000000602 0.000000700 14 6 0.000000562 -0.000000521 0.000000303 15 6 0.000000899 -0.000000742 -0.000000331 16 6 0.000001277 -0.000001107 -0.000000177 17 6 0.000001658 -0.000001399 -0.000000600 18 6 0.000001744 -0.000001284 -0.000000980 19 6 0.000001360 -0.000001522 -0.000000994 20 6 0.000001063 -0.000000761 -0.000000582 21 6 0.000000152 -0.000000112 -0.000000042 22 6 -0.000000214 0.000000216 0.000000117 23 6 -0.000000846 0.000000726 0.000000581 24 6 -0.000000993 0.000000833 0.000000056 25 6 -0.000001420 0.000001284 -0.000000192 26 6 -0.000001796 0.000001586 0.000000057 27 6 -0.000002202 0.000001969 -0.000000215 28 6 -0.000002245 0.000002059 -0.000000685 29 6 -0.000001869 0.000001712 -0.000000917 30 6 -0.000001465 0.000001370 -0.000000674 31 6 -0.000002667 0.000002423 -0.000000964 32 1 0.000002111 -0.000001936 0.000000864 33 1 0.000001098 -0.000001062 0.000001543 34 1 0.000001250 -0.000001109 0.000000089 35 1 0.000001979 -0.000001671 -0.000001347 36 1 0.000000134 -0.000000110 -0.000000338 37 1 -0.000001112 0.000000882 0.000000770 38 1 -0.000001761 0.000001517 0.000000384 39 1 -0.000002493 0.000002214 -0.000000037 40 1 -0.000001900 0.000001774 -0.000001297 41 1 -0.000001164 0.000001094 -0.000000868 42 1 0.000000628 -0.000000614 0.000000516 43 1 0.000000443 -0.000000464 0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003015 RMS 0.000001234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000039 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 17 18 29 DE= 1.00D-11 DEPred=-2.72D-12 R=-3.68D+00 Trust test=-3.68D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00187 0.00417 0.00625 0.00964 0.01135 Eigenvalues --- 0.01274 0.01530 0.01567 0.01654 0.01799 Eigenvalues --- 0.01810 0.01830 0.02002 0.02041 0.02047 Eigenvalues --- 0.02090 0.02119 0.02127 0.02139 0.02169 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02229 Eigenvalues --- 0.02262 0.02297 0.02317 0.02446 0.02467 Eigenvalues --- 0.02492 0.03253 0.03773 0.04604 0.05194 Eigenvalues --- 0.05536 0.06474 0.06808 0.07057 0.07340 Eigenvalues --- 0.08433 0.08519 0.09228 0.12727 0.13852 Eigenvalues --- 0.15078 0.15753 0.15884 0.15968 0.15995 Eigenvalues --- 0.16003 0.16006 0.16010 0.16034 0.16210 Eigenvalues --- 0.16298 0.17611 0.20293 0.21394 0.22083 Eigenvalues --- 0.22929 0.23085 0.23422 0.23624 0.23804 Eigenvalues --- 0.23993 0.24326 0.24714 0.24878 0.24991 Eigenvalues --- 0.25022 0.25243 0.25459 0.25949 0.26081 Eigenvalues --- 0.26347 0.30765 0.32119 0.33273 0.34143 Eigenvalues --- 0.34253 0.34698 0.34851 0.35042 0.35078 Eigenvalues --- 0.35143 0.35187 0.35287 0.35476 0.35622 Eigenvalues --- 0.35793 0.36207 0.36498 0.37862 0.39718 Eigenvalues --- 0.40208 0.41428 0.41632 0.41860 0.42307 Eigenvalues --- 0.43362 0.44005 0.44768 0.45017 0.45266 Eigenvalues --- 0.45982 0.46370 0.46689 0.46801 0.48961 Eigenvalues --- 0.49236 0.51006 0.51151 0.51632 0.52486 Eigenvalues --- 0.53277 0.54265 0.54751 0.55035 0.56132 Eigenvalues --- 0.58997 0.65504 1.22442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.62690143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87469601D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000221 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 3.37885 0.00000 0.00000 0.00000 0.00000 3.37885 R2 3.19835 0.00000 0.00000 0.00000 0.00000 3.19835 R3 2.54906 -0.00000 0.00000 -0.00000 -0.00000 2.54906 R4 2.58892 -0.00000 0.00000 -0.00000 -0.00000 2.58892 R5 1.82713 0.00000 0.00000 0.00000 0.00000 1.82713 R6 2.67861 -0.00000 0.00000 0.00000 0.00000 2.67861 R7 2.57162 0.00000 0.00000 0.00000 0.00000 2.57162 R8 2.49760 -0.00000 0.00000 -0.00000 -0.00000 2.49760 R9 2.57338 0.00000 0.00000 0.00000 0.00000 2.57338 R10 2.50363 -0.00000 0.00000 -0.00000 -0.00000 2.50363 R11 2.55284 0.00000 0.00000 0.00000 0.00000 2.55284 R12 2.72593 0.00000 0.00000 0.00000 0.00000 2.72593 R13 2.53855 0.00000 0.00000 -0.00000 -0.00000 2.53855 R14 2.54009 0.00000 0.00000 0.00000 0.00000 2.54009 R15 2.20858 0.00000 0.00000 0.00000 0.00000 2.20858 R16 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 R17 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R18 2.92957 0.00000 0.00000 0.00000 0.00000 2.92957 R19 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R20 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R21 2.95118 0.00000 0.00000 0.00000 0.00000 2.95118 R22 2.78998 -0.00000 0.00000 -0.00000 -0.00000 2.78998 R23 2.63821 -0.00000 0.00000 -0.00000 -0.00000 2.63821 R24 2.63524 -0.00000 0.00000 -0.00000 -0.00000 2.63524 R25 2.62379 -0.00000 0.00000 -0.00000 -0.00000 2.62379 R26 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.63975 -0.00000 0.00000 0.00000 0.00000 2.63975 R28 2.60250 -0.00000 0.00000 -0.00000 -0.00000 2.60250 R29 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R30 2.58505 -0.00000 0.00000 -0.00000 -0.00000 2.58505 R31 2.60971 0.00000 0.00000 0.00000 0.00000 2.60971 R32 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R33 2.64721 0.00000 0.00000 0.00000 0.00000 2.64721 R34 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R35 2.76947 0.00000 0.00000 0.00000 0.00000 2.76947 R36 2.65083 0.00000 0.00000 0.00000 0.00000 2.65083 R37 2.65182 0.00000 0.00000 0.00000 0.00000 2.65182 R38 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R39 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R40 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R41 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65296 -0.00000 0.00000 -0.00000 -0.00000 2.65296 R43 2.69255 -0.00000 0.00000 -0.00000 -0.00000 2.69255 R44 2.61539 0.00000 0.00000 -0.00000 -0.00000 2.61539 R45 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R46 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.54865 0.00000 0.00000 0.00000 0.00000 1.54865 A2 1.89279 0.00000 0.00000 0.00000 0.00000 1.89279 A3 1.78250 0.00000 0.00000 0.00000 0.00000 1.78250 A4 1.77461 -0.00000 0.00000 -0.00000 -0.00000 1.77460 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10390 -0.00000 0.00000 -0.00000 -0.00000 2.10390 A7 2.25554 0.00000 0.00000 0.00000 0.00000 2.25554 A8 1.95386 0.00000 0.00000 -0.00000 -0.00000 1.95386 A9 2.02221 0.00000 0.00000 0.00000 0.00000 2.02221 A10 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A11 2.11423 -0.00000 0.00000 -0.00000 -0.00000 2.11423 A12 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A13 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A14 2.13530 0.00000 0.00000 0.00000 0.00000 2.13530 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.88116 -0.00000 0.00000 -0.00000 -0.00000 1.88116 A17 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A18 1.92698 -0.00000 0.00000 0.00000 0.00000 1.92698 A19 1.88558 -0.00000 0.00000 -0.00000 -0.00000 1.88558 A20 1.91237 0.00000 0.00000 -0.00000 -0.00000 1.91237 A21 1.81950 0.00000 0.00000 0.00000 0.00000 1.81950 A22 1.94098 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A23 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A24 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A25 1.93571 -0.00000 0.00000 -0.00000 -0.00000 1.93571 A26 1.90918 -0.00000 0.00000 -0.00000 -0.00000 1.90918 A27 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A28 2.11818 0.00000 0.00000 -0.00000 -0.00000 2.11818 A29 2.06818 0.00000 0.00000 0.00000 0.00000 2.06819 A30 2.07994 -0.00000 0.00000 0.00000 0.00000 2.07994 A31 2.12417 0.00000 0.00000 -0.00000 -0.00000 2.12417 A32 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A33 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A34 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08719 A35 2.12725 -0.00000 0.00000 -0.00000 -0.00000 2.12725 A36 2.05536 -0.00000 0.00000 -0.00000 -0.00000 2.05536 A37 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A38 2.15259 0.00000 0.00000 0.00000 0.00000 2.15259 A39 2.11599 0.00000 0.00000 0.00000 0.00000 2.11600 A40 2.06013 0.00000 0.00000 0.00000 0.00000 2.06013 A41 2.10376 0.00000 0.00000 0.00000 0.00000 2.10376 A42 2.11753 -0.00000 0.00000 -0.00000 -0.00000 2.11753 A43 2.23358 -0.00000 0.00000 0.00000 0.00000 2.23358 A44 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 A45 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A46 1.96646 0.00000 0.00000 0.00000 0.00000 1.96646 A47 2.18553 -0.00000 0.00000 -0.00000 -0.00000 2.18553 A48 2.12978 -0.00000 0.00000 0.00000 0.00000 2.12978 A49 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A50 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A51 2.23277 0.00000 0.00000 0.00000 0.00000 2.23277 A52 2.00410 0.00000 0.00000 0.00000 0.00000 2.00410 A53 2.09685 -0.00000 0.00000 -0.00000 -0.00000 2.09685 A54 2.18222 0.00000 0.00000 0.00000 0.00000 2.18222 A55 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A56 2.08585 -0.00000 0.00000 -0.00000 -0.00000 2.08585 A57 2.07667 -0.00000 0.00000 -0.00000 -0.00000 2.07667 A58 2.10774 -0.00000 0.00000 -0.00000 -0.00000 2.10774 A59 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A60 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A63 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A64 2.09228 0.00000 0.00000 -0.00000 -0.00000 2.09228 A65 2.09421 -0.00000 0.00000 0.00000 0.00000 2.09421 A66 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A67 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A70 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A71 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A72 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 -0.01429 -0.00000 0.00000 -0.00000 -0.00000 -0.01429 D2 3.07080 -0.00000 0.00000 -0.00000 -0.00000 3.07080 D3 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D4 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D5 -2.98066 -0.00000 0.00000 -0.00000 -0.00000 -2.98066 D6 -0.93766 0.00000 0.00000 -0.00000 -0.00000 -0.93766 D7 1.20682 -0.00000 0.00000 -0.00000 -0.00000 1.20682 D8 0.00363 -0.00000 0.00000 -0.00000 -0.00000 0.00363 D9 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D10 -0.01237 0.00000 0.00000 0.00000 0.00000 -0.01237 D11 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13307 D12 -0.01368 0.00000 0.00000 0.00000 0.00000 -0.01367 D13 -3.03048 0.00000 0.00000 0.00000 0.00000 -3.03048 D14 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D15 -3.12546 -0.00000 0.00000 -0.00000 -0.00000 -3.12546 D16 0.01734 -0.00000 0.00000 -0.00000 -0.00000 0.01733 D17 -3.12789 -0.00000 0.00000 -0.00000 -0.00000 -3.12789 D18 3.02010 -0.00000 0.00000 -0.00000 -0.00000 3.02010 D19 -0.12512 0.00000 0.00000 0.00000 0.00000 -0.12512 D20 1.72186 0.00000 0.00000 0.00000 0.00000 1.72186 D21 -0.39540 0.00000 0.00000 0.00000 0.00000 -0.39540 D22 -2.47517 0.00000 0.00000 0.00000 0.00000 -2.47517 D23 -1.26793 -0.00000 0.00000 -0.00000 -0.00000 -1.26793 D24 2.89801 -0.00000 0.00000 -0.00000 -0.00000 2.89801 D25 0.81823 -0.00000 0.00000 -0.00000 -0.00000 0.81823 D26 0.01973 0.00000 0.00000 0.00000 0.00000 0.01973 D27 -3.06743 0.00000 0.00000 0.00000 0.00000 -3.06743 D28 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D29 3.13181 -0.00000 0.00000 -0.00000 -0.00000 3.13181 D30 1.18822 0.00000 0.00000 0.00000 0.00000 1.18822 D31 -0.88393 0.00000 0.00000 0.00000 0.00000 -0.88393 D32 -2.98439 0.00000 0.00000 0.00000 0.00000 -2.98439 D33 -3.00461 0.00000 0.00000 0.00000 0.00000 -3.00461 D34 1.20643 0.00000 0.00000 0.00000 0.00000 1.20643 D35 -0.89403 0.00000 0.00000 0.00000 0.00000 -0.89403 D36 -0.91366 0.00000 0.00000 0.00000 0.00000 -0.91365 D37 -2.98581 0.00000 0.00000 0.00000 0.00000 -2.98580 D38 1.19692 -0.00000 0.00000 0.00000 0.00000 1.19692 D39 -0.08733 -0.00000 0.00000 0.00000 0.00000 -0.08733 D40 -3.10458 -0.00000 0.00000 -0.00000 -0.00000 -3.10458 D41 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 D42 -1.11041 0.00000 0.00000 0.00000 0.00000 -1.11041 D43 -2.25957 0.00000 0.00000 0.00000 0.00000 -2.25957 D44 1.00637 0.00000 0.00000 0.00000 0.00000 1.00637 D45 0.20979 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0.00000 0.05615 D82 -3.08799 0.00000 0.00000 0.00000 0.00000 -3.08799 D83 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D84 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D85 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D88 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -0.00165 -0.00000 0.00000 0.00000 0.00000 -0.00165 D90 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D93 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D102 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.619924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184969 5.354838 7.777431 2 9 0 0.038814 7.364654 1.077175 3 9 0 2.835336 10.169032 4.824954 4 8 0 2.573641 5.935294 5.054342 5 1 0 1.623310 5.757210 5.053325 6 7 0 4.937335 6.173818 1.641466 7 7 0 4.792276 8.217952 2.631729 8 7 0 4.642555 7.222740 3.549094 9 7 0 1.778247 7.734839 8.788962 10 7 0 0.069398 9.103469 16.076036 11 6 0 4.969242 7.528340 1.514421 12 6 0 4.719699 6.021366 2.936154 13 6 0 4.285587 7.530100 4.912510 14 6 0 2.767518 7.335507 5.159291 15 6 0 1.975958 8.100110 4.051269 16 6 0 1.293650 7.382838 3.066879 17 6 0 0.697987 8.071112 2.018427 18 6 0 0.722046 9.465774 1.943231 19 6 0 1.426066 10.148319 2.910249 20 6 0 2.051575 9.487419 3.931636 21 6 0 2.378627 7.854126 6.485765 22 6 0 2.094117 7.134401 7.629534 23 6 0 1.811321 5.509993 9.420856 24 6 0 1.630211 6.849322 9.789315 25 6 0 1.296179 7.312777 11.138925 26 6 0 1.192192 6.419898 12.215809 27 6 0 0.876711 6.874663 13.484956 28 6 0 0.658471 8.244066 13.700960 29 6 0 0.761312 9.146095 12.630139 30 6 0 1.077232 8.680186 11.365784 31 6 0 0.334771 8.716557 15.005614 32 1 0 5.137012 8.027424 0.569986 33 1 0 4.615010 5.090385 3.473980 34 1 0 1.263941 6.300064 3.069063 35 1 0 0.155971 9.959245 1.155045 36 1 0 2.324039 8.931866 6.597873 37 1 0 1.729755 4.631515 10.046460 38 1 0 1.362828 5.358232 12.068998 39 1 0 0.798973 6.179329 14.313511 40 1 0 0.592584 10.204101 12.799453 41 1 0 1.159345 9.369354 10.532501 42 1 0 4.572494 8.561980 5.106714 43 1 0 4.826693 6.865687 5.591180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317019 0.000000 3 F 5.684765 5.452607 0.000000 4 O 2.811264 4.928111 4.248016 0.000000 5 H 2.810359 4.572119 4.580975 0.966874 0.000000 6 N 6.774681 5.072674 5.524014 4.158325 4.774632 7 N 6.440009 5.073476 3.527969 4.000241 4.686334 8 N 5.235229 5.227328 3.684359 2.864209 3.677816 9 N 2.617828 7.914185 4.770334 4.221184 4.229658 10 N 9.348515 15.099346 11.634977 11.738241 11.623780 11 C 7.190380 4.952484 4.741987 4.561550 5.182278 12 C 5.505186 5.212572 4.931685 3.016570 3.760295 13 C 4.165589 5.724705 3.012450 2.343989 3.201670 14 C 3.334227 4.910228 2.853987 1.417462 1.952296 15 C 4.632978 3.624729 2.370139 2.459635 2.572480 16 C 5.205432 2.352417 3.637375 2.771961 2.587916 17 C 6.538760 1.348906 4.104403 4.158916 3.926954 18 C 7.285453 2.373092 3.642100 5.056847 4.923251 19 C 6.873343 3.610183 2.377513 4.864529 4.890145 20 C 5.646783 4.087210 1.369998 3.761730 3.918680 21 C 2.819991 5.913303 2.885422 2.401857 2.649424 22 C 1.788008 6.871004 4.198102 2.880871 2.958913 23 C 1.692493 8.729179 6.624014 4.452915 4.378561 24 C 2.566889 8.871273 6.092427 4.913804 4.860284 25 C 3.990378 10.140142 7.098832 6.368007 6.289780 26 C 4.671099 11.237972 8.448708 7.309572 7.205983 27 C 6.049567 12.445690 9.470201 8.650852 8.538063 28 C 6.765060 12.669542 9.339578 9.152175 9.049694 29 C 6.320539 11.711810 8.140570 8.425347 8.344800 30 C 5.016104 10.424222 6.934698 7.043292 6.977759 31 C 8.183583 13.997023 10.583400 10.572407 10.462606 32 H 8.234351 5.166055 5.290459 5.572910 6.131909 33 H 4.949214 5.644337 5.548426 2.716359 3.448081 34 H 4.889834 2.569417 4.530050 2.406181 2.088333 35 H 8.317054 2.598402 4.548762 6.102608 5.916651 36 H 3.769062 6.177096 2.221541 3.379975 3.599318 37 H 2.424647 9.527718 7.690938 5.228119 5.119563 38 H 4.369608 11.251618 8.819764 7.141741 7.031835 39 H 6.732096 13.311026 10.492721 9.430864 9.306383 40 H 7.160430 12.073977 8.283948 9.062783 8.991092 41 H 4.975808 9.730242 6.002043 6.618400 6.579074 42 H 4.808198 6.182639 2.383216 3.301157 4.070292 43 H 3.747141 6.599166 3.932517 2.496011 3.432153 6 7 8 9 10 6 N 0.000000 7 N 2.275993 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968897 6.872357 5.993557 0.000000 10 N 15.512462 14.277224 13.467561 7.608861 0.000000 11 C 1.360840 1.324861 2.083268 7.946322 15.444421 12 C 1.321675 2.218768 1.350905 6.770782 14.275194 13 C 3.600556 2.435536 1.442498 4.621207 12.036447 14 C 4.293334 3.356624 2.474110 3.783204 11.383359 15 C 4.276389 3.156046 2.851789 4.755864 12.216248 16 C 4.095115 3.623142 3.387230 5.753344 13.179436 17 C 4.659817 4.142572 4.315356 6.864415 14.109474 18 C 5.356930 4.312524 4.793787 7.139729 14.152505 19 C 5.453024 3.890405 4.394649 6.364604 13.276679 20 C 4.955041 3.288274 3.462411 5.171060 12.311089 21 C 5.730415 4.561980 3.761390 2.383150 9.943174 22 C 6.698028 5.782059 4.811688 1.343343 8.906184 23 C 8.410204 7.893756 6.739954 2.313076 7.761365 24 C 8.819343 7.943730 6.939310 1.344158 6.858584 25 C 10.235085 9.241992 8.295293 2.435745 5.393203 26 C 11.220668 10.394624 9.362773 3.716963 4.833588 27 C 12.539861 11.615878 10.631280 4.858501 3.511841 28 C 12.962484 11.815960 10.953375 5.063688 2.593563 29 C 12.125367 10.820274 10.061249 4.216686 3.514935 30 C 10.758468 9.502575 8.714145 2.832863 4.835429 31 C 14.361392 13.161725 12.330465 6.457102 1.168728 32 H 2.150301 2.099030 3.125234 8.883607 16.348584 33 H 2.153097 3.243838 2.133855 6.579468 13.984966 34 H 3.943069 4.039642 3.535081 5.919488 13.359168 35 H 6.117801 5.167980 5.774891 8.115198 14.945762 36 H 6.245167 4.725692 4.194244 2.555706 9.744149 37 H 9.127497 8.787481 7.577244 3.348772 7.688364 38 H 11.053312 10.440362 9.317820 4.071789 5.635257 39 H 13.330671 12.512653 11.477565 5.822304 3.491327 40 H 12.634109 11.178766 10.529004 4.856654 3.495871 41 H 10.175223 8.771894 8.093744 2.468726 5.655922 42 H 4.224260 2.508428 2.055397 4.695842 11.870009 43 H 4.011379 3.253945 2.081228 4.502695 11.729098 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524028 0.000000 14 C 4.262611 3.237332 1.550259 0.000000 15 C 3.965132 3.618393 2.530026 1.561697 0.000000 16 C 3.992653 3.688971 3.518484 2.559826 1.396083 17 C 4.335002 4.606284 4.641044 3.832636 2.401354 18 C 4.687879 5.369457 5.026159 4.366352 2.807340 19 C 4.622415 5.280192 4.363597 3.843123 2.408209 20 C 4.265407 4.485910 3.127942 2.578844 1.394509 21 C 5.615307 4.630266 2.493315 1.476392 2.479802 22 C 6.768762 5.491844 3.513025 2.568271 3.708171 23 C 8.749737 7.125414 5.525216 4.733682 5.963914 24 C 8.948969 7.562821 5.594435 4.792386 5.882956 25 C 10.303831 8.981853 6.910285 6.158033 7.163578 26 C 11.402388 9.935499 8.008734 7.287965 8.372402 27 C 12.667668 11.259392 9.248615 8.550101 9.576247 28 C 12.946302 11.718149 9.534284 8.844980 9.740279 29 C 11.995123 10.927310 8.636767 7.944599 8.727339 30 C 10.654756 9.560102 7.298012 6.571589 7.392315 31 C 14.314415 13.121110 10.903549 10.235997 11.093745 32 H 1.081291 3.130043 4.453063 5.211044 4.702859 33 H 3.147852 1.080252 2.851333 3.360666 4.044293 34 H 4.201765 3.469525 3.747217 2.775237 2.170683 35 H 5.404260 6.285447 6.088761 5.453270 3.893180 36 H 5.899870 5.255320 2.941610 2.194209 2.701512 37 H 9.575049 7.837596 6.425848 5.680928 6.930662 38 H 11.362864 9.752803 8.029624 7.323033 8.495751 39 H 13.528772 12.035003 10.117306 9.434599 10.506583 40 H 12.396240 11.480985 9.110018 8.445783 9.103363 41 H 9.961446 9.032698 6.688838 5.966083 6.654638 42 H 3.759041 3.344805 1.088488 2.182875 2.840649 43 H 4.132721 2.788098 1.093084 2.155797 3.467249 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396894 0.000000 19 C 2.773076 2.374917 1.377184 0.000000 20 C 2.398231 2.738337 2.392043 1.367948 0.000000 21 C 3.617743 4.777943 5.096693 4.353734 3.049292 22 C 4.638996 5.857571 6.296977 5.639295 4.383259 23 C 6.644438 7.911688 8.529337 8.003155 6.783006 24 C 6.751966 7.921396 8.320554 7.631946 6.438129 25 C 8.072350 9.171499 9.461808 8.704498 7.566023 26 C 9.200025 10.342019 10.724936 10.027426 8.875571 27 C 10.438793 11.530166 11.830012 11.083458 9.973602 28 C 10.687789 11.683880 11.821201 10.984299 9.946174 29 C 9.739013 10.666209 10.691760 9.794009 8.800298 30 C 8.402485 9.374853 9.461913 8.589131 7.541056 31 C 12.051209 13.008288 13.089582 12.228603 11.232749 32 H 4.628326 4.669565 4.842167 4.873002 4.790845 33 H 4.056169 5.132878 6.053296 6.005818 5.110240 34 H 1.083184 2.135592 3.403361 3.854941 3.394648 35 H 3.404011 2.145752 1.088664 2.174771 3.394906 36 H 3.991128 4.935207 4.951477 3.985559 2.737096 37 H 7.514953 8.794583 9.489355 9.025124 7.815014 38 H 9.227239 10.431477 10.945942 10.335938 9.151023 39 H 11.321654 12.440182 12.799627 12.090513 10.967944 40 H 10.157460 10.990508 10.882069 9.924422 9.015568 41 H 7.726564 8.624833 8.600935 7.666594 6.661940 42 H 4.037588 4.978983 5.064624 4.152220 2.931258 43 H 4.372863 5.591406 6.075863 5.433905 4.162793 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798889 2.434647 0.000000 24 C 3.533157 2.227359 1.400844 0.000000 25 C 4.807978 3.603380 2.543061 1.465543 0.000000 26 C 6.024786 4.728414 3.003832 2.502827 1.402756 27 C 7.225219 5.986276 4.387793 3.771760 2.423171 28 C 7.427653 6.336769 5.208023 4.265039 2.799642 29 C 6.483689 5.552416 4.962182 3.755054 2.422985 30 C 5.117674 4.169300 3.791009 2.478528 1.403285 31 C 8.803918 7.746294 6.606949 5.689861 4.224475 32 H 6.529560 7.739117 9.784456 9.933861 11.267883 33 H 4.659456 5.272717 6.588026 7.203218 8.643209 34 H 3.915545 4.709906 6.424104 6.752602 8.133223 35 H 6.147218 7.324968 9.532033 9.294924 10.391425 36 H 1.084929 2.085202 4.465571 3.873459 4.929412 37 H 4.846113 3.498389 1.081554 2.234883 2.927564 38 H 6.199502 4.837189 2.690136 2.737115 2.165577 39 H 8.159281 6.874962 5.040926 4.648462 3.407332 40 H 6.969576 6.197235 5.910574 4.625164 3.407661 41 H 4.489838 3.781009 4.068844 2.669195 2.148484 42 H 2.686241 3.813786 5.962426 5.789385 6.977272 43 H 2.787530 3.419660 5.059328 5.276562 6.591047 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400441 13.648278 13.875401 12.878100 11.552366 33 H 9.481713 10.834121 11.410129 10.730099 9.363926 34 H 9.147813 10.438915 10.825109 9.988328 8.633390 35 H 11.659383 12.730311 12.672581 11.519784 10.331693 36 H 6.257177 7.332036 7.328099 6.235081 4.934657 37 H 2.862405 4.193167 5.249147 5.291002 4.307915 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084673 2.147699 41 H 3.396159 3.875610 3.399453 2.146709 1.084461 42 H 8.158075 9.311326 9.448900 8.453888 7.169852 43 H 7.569283 8.826899 9.221851 8.442425 7.120177 31 32 33 34 35 31 C 0.000000 32 H 15.229045 0.000000 33 H 12.823735 4.163156 0.000000 34 H 12.214093 4.922381 3.585659 0.000000 35 H 13.907354 5.374476 6.997591 4.275589 0.000000 36 H 8.642549 6.713141 5.455661 4.527990 5.948142 37 H 6.574706 10.627567 7.192549 7.189236 10.484215 38 H 4.578096 12.393399 9.193627 9.049622 11.905468 39 H 2.670584 14.529918 11.543110 11.254705 13.705708 40 H 2.673276 13.226852 11.370772 10.505842 11.655162 41 H 4.595085 10.810843 8.948404 8.070589 9.449413 42 H 10.768956 4.602861 3.836614 4.496089 6.088818 43 H 10.594087 5.163169 2.771109 4.401614 7.145980 36 37 38 39 40 36 H 0.000000 37 H 5.544271 0.000000 38 H 6.605149 2.180232 0.000000 39 H 8.332668 4.633552 2.455600 0.000000 40 H 6.563239 6.318690 4.960775 4.305085 0.000000 41 H 4.126646 4.796741 4.300154 4.960056 2.481348 42 H 2.723219 6.923209 8.308993 10.231402 8.815581 43 H 3.397912 5.867886 7.498861 9.631858 9.001772 41 42 43 41 H 0.000000 42 H 6.460697 0.000000 43 H 6.643377 1.782340 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): 0.3452727 0.0570149 0.0542866 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 2809.5637983805 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.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 4.11D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1758 1262. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3250 1126. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000322 0.000000281 0.000000793 2 9 0.000001901 -0.000001728 -0.000000686 3 9 0.000000813 -0.000000580 -0.000000464 4 8 0.000000596 -0.000000554 0.000000621 5 1 0.000000586 -0.000000528 0.000000348 6 7 0.000001826 -0.000001615 0.000001306 7 7 0.000001285 -0.000001374 0.000000700 8 7 0.000001225 -0.000001019 0.000000989 9 7 -0.000000614 0.000000452 -0.000000103 10 7 -0.000003010 0.000002747 -0.000001162 11 6 0.000001833 -0.000001683 0.000000925 12 6 0.000001102 -0.000001173 0.000001311 13 6 0.000000702 -0.000000648 0.000000753 14 6 0.000000556 -0.000000573 0.000000284 15 6 0.000001031 -0.000000929 -0.000000097 16 6 0.000001276 -0.000001142 -0.000000251 17 6 0.000001623 -0.000001437 -0.000000634 18 6 0.000001609 -0.000001651 -0.000001131 19 6 0.000001429 -0.000000619 -0.000000994 20 6 0.000001036 -0.000001087 -0.000000578 21 6 0.000000135 -0.000000154 0.000000084 22 6 -0.000000266 0.000000214 0.000000086 23 6 -0.000000902 0.000000777 0.000000390 24 6 -0.000000956 0.000000936 -0.000000014 25 6 -0.000001403 0.000001254 -0.000000224 26 6 -0.000001784 0.000001599 -0.000000013 27 6 -0.000002200 0.000001972 -0.000000227 28 6 -0.000002240 0.000002022 -0.000000704 29 6 -0.000001866 0.000001720 -0.000000937 30 6 -0.000001452 0.000001310 -0.000000693 31 6 -0.000002673 0.000002442 -0.000000916 32 1 0.000002123 -0.000001937 0.000000848 33 1 0.000001082 -0.000001076 0.000001557 34 1 0.000001248 -0.000001123 0.000000074 35 1 0.000001945 -0.000001622 -0.000001407 36 1 0.000000138 -0.000000112 -0.000000353 37 1 -0.000001101 0.000000997 0.000000685 38 1 -0.000001769 0.000001568 0.000000401 39 1 -0.000002493 0.000002222 -0.000000039 40 1 -0.000001901 0.000001773 -0.000001293 41 1 -0.000001167 0.000001085 -0.000000844 42 1 0.000000618 -0.000000573 0.000000508 43 1 0.000000404 -0.000000435 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003010 RMS 0.000001234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000046 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 17 18 30 DE= -2.00D-11 DEPred=-1.62D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00187 0.00418 0.00628 0.00956 0.01133 Eigenvalues --- 0.01274 0.01530 0.01567 0.01654 0.01799 Eigenvalues --- 0.01810 0.01829 0.02001 0.02041 0.02047 Eigenvalues --- 0.02092 0.02119 0.02127 0.02139 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02229 Eigenvalues --- 0.02262 0.02297 0.02316 0.02445 0.02467 Eigenvalues --- 0.02492 0.03259 0.03809 0.04598 0.05198 Eigenvalues --- 0.05536 0.06479 0.06824 0.07049 0.07332 Eigenvalues --- 0.08433 0.08524 0.09226 0.12725 0.13650 Eigenvalues --- 0.15064 0.15759 0.15883 0.15968 0.15995 Eigenvalues --- 0.16003 0.16006 0.16010 0.16033 0.16205 Eigenvalues --- 0.16281 0.17580 0.20326 0.21407 0.22083 Eigenvalues --- 0.22928 0.23074 0.23420 0.23621 0.23803 Eigenvalues --- 0.23992 0.24333 0.24710 0.24878 0.24991 Eigenvalues --- 0.25020 0.25248 0.25448 0.25941 0.26081 Eigenvalues --- 0.26347 0.30729 0.32114 0.33276 0.34148 Eigenvalues --- 0.34222 0.34687 0.34854 0.35041 0.35080 Eigenvalues --- 0.35144 0.35191 0.35288 0.35482 0.35618 Eigenvalues --- 0.35794 0.36200 0.36529 0.37845 0.39696 Eigenvalues --- 0.40195 0.41426 0.41636 0.41861 0.42307 Eigenvalues --- 0.43356 0.43995 0.44792 0.45033 0.45271 Eigenvalues --- 0.45959 0.46357 0.46685 0.46791 0.48935 Eigenvalues --- 0.49236 0.51002 0.51172 0.51627 0.52498 Eigenvalues --- 0.53273 0.54307 0.54735 0.55049 0.56132 Eigenvalues --- 0.59008 0.65480 1.22444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.71772554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87318289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000179 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 3.37885 -0.00000 0.00000 -0.00000 -0.00000 3.37885 R2 3.19835 -0.00000 0.00000 -0.00000 -0.00000 3.19835 R3 2.54906 0.00000 0.00000 0.00000 0.00000 2.54906 R4 2.58892 0.00000 0.00000 0.00000 0.00000 2.58892 R5 1.82713 -0.00000 0.00000 -0.00000 -0.00000 1.82713 R6 2.67861 -0.00000 0.00000 -0.00000 -0.00000 2.67861 R7 2.57162 -0.00000 0.00000 -0.00000 -0.00000 2.57162 R8 2.49760 0.00000 0.00000 0.00000 0.00000 2.49760 R9 2.57338 -0.00000 0.00000 -0.00000 -0.00000 2.57338 R10 2.50363 0.00000 0.00000 0.00000 0.00000 2.50363 R11 2.55284 -0.00000 0.00000 -0.00000 -0.00000 2.55284 R12 2.72593 -0.00000 0.00000 0.00000 0.00000 2.72593 R13 2.53855 -0.00000 0.00000 0.00000 0.00000 2.53855 R14 2.54009 -0.00000 0.00000 -0.00000 -0.00000 2.54009 R15 2.20858 -0.00000 0.00000 -0.00000 -0.00000 2.20858 R16 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 R17 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R18 2.92957 -0.00000 0.00000 -0.00000 -0.00000 2.92957 R19 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R20 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R21 2.95118 -0.00000 0.00000 -0.00000 -0.00000 2.95118 R22 2.78998 -0.00000 0.00000 0.00000 0.00000 2.78998 R23 2.63821 0.00000 0.00000 0.00000 0.00000 2.63821 R24 2.63524 0.00000 0.00000 0.00000 0.00000 2.63524 R25 2.62379 0.00000 0.00000 0.00000 0.00000 2.62379 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.63975 0.00000 0.00000 0.00000 0.00000 2.63975 R28 2.60250 0.00000 0.00000 0.00000 0.00000 2.60250 R29 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R30 2.58505 0.00000 0.00000 0.00000 0.00000 2.58505 R31 2.60971 -0.00000 0.00000 -0.00000 -0.00000 2.60971 R32 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R33 2.64721 -0.00000 0.00000 0.00000 0.00000 2.64721 R34 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R35 2.76947 -0.00000 0.00000 -0.00000 -0.00000 2.76947 R36 2.65083 -0.00000 0.00000 -0.00000 -0.00000 2.65083 R37 2.65182 -0.00000 0.00000 -0.00000 -0.00000 2.65182 R38 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R39 2.05086 -0.00000 0.00000 -0.00000 -0.00000 2.05086 R40 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65296 -0.00000 0.00000 -0.00000 -0.00000 2.65296 R43 2.69255 0.00000 0.00000 0.00000 0.00000 2.69255 R44 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R45 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R46 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.54865 -0.00000 0.00000 -0.00000 -0.00000 1.54865 A2 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89279 A3 1.78250 -0.00000 0.00000 -0.00000 -0.00000 1.78250 A4 1.77460 0.00000 0.00000 0.00000 0.00000 1.77460 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A7 2.25554 -0.00000 0.00000 -0.00000 -0.00000 2.25554 A8 1.95386 -0.00000 0.00000 -0.00000 -0.00000 1.95386 A9 2.02221 -0.00000 0.00000 -0.00000 -0.00000 2.02221 A10 2.14671 0.00000 0.00000 -0.00000 -0.00000 2.14671 A11 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A12 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A13 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A14 2.13530 -0.00000 0.00000 -0.00000 -0.00000 2.13530 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.88116 0.00000 0.00000 0.00000 0.00000 1.88116 A17 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A18 1.92698 0.00000 0.00000 0.00000 0.00000 1.92698 A19 1.88558 0.00000 0.00000 0.00000 0.00000 1.88558 A20 1.91237 -0.00000 0.00000 0.00000 0.00000 1.91237 A21 1.81950 -0.00000 0.00000 -0.00000 -0.00000 1.81950 A22 1.94097 0.00000 0.00000 0.00000 0.00000 1.94097 A23 1.95788 0.00000 0.00000 0.00000 0.00000 1.95789 A24 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A25 1.93571 0.00000 0.00000 -0.00000 -0.00000 1.93571 A26 1.90918 0.00000 0.00000 0.00000 0.00000 1.90918 A27 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A28 2.11818 -0.00000 0.00000 0.00000 0.00000 2.11818 A29 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06818 A30 2.07994 0.00000 0.00000 -0.00000 -0.00000 2.07994 A31 2.12417 -0.00000 0.00000 0.00000 0.00000 2.12417 A32 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A33 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A34 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A35 2.12725 0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 A37 2.07439 -0.00000 0.00000 -0.00000 -0.00000 2.07439 A38 2.15259 -0.00000 0.00000 -0.00000 -0.00000 2.15259 A39 2.11600 -0.00000 0.00000 -0.00000 -0.00000 2.11599 A40 2.06013 -0.00000 0.00000 -0.00000 -0.00000 2.06013 A41 2.10376 -0.00000 0.00000 -0.00000 -0.00000 2.10376 A42 2.11753 0.00000 0.00000 0.00000 0.00000 2.11753 A43 2.23358 -0.00000 0.00000 -0.00000 -0.00000 2.23358 A44 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 A45 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A46 1.96646 0.00000 0.00000 0.00000 0.00000 1.96646 A47 2.18553 -0.00000 0.00000 0.00000 0.00000 2.18553 A48 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A49 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A50 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A51 2.23277 -0.00000 0.00000 -0.00000 -0.00000 2.23277 A52 2.00410 -0.00000 0.00000 -0.00000 -0.00000 2.00410 A53 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A54 2.18222 -0.00000 0.00000 -0.00000 -0.00000 2.18222 A55 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A56 2.08585 0.00000 0.00000 0.00000 0.00000 2.08585 A57 2.07667 0.00000 0.00000 0.00000 0.00000 2.07667 A58 2.10774 0.00000 0.00000 -0.00000 -0.00000 2.10774 A59 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A60 2.07274 -0.00000 0.00000 -0.00000 -0.00000 2.07274 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A63 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A64 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A65 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A66 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A67 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A70 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A71 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A72 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14171 0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 -0.01429 0.00000 0.00000 0.00000 0.00000 -0.01429 D2 3.07080 0.00000 0.00000 0.00000 0.00000 3.07080 D3 0.00509 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D4 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D5 -2.98066 0.00000 0.00000 0.00000 0.00000 -2.98066 D6 -0.93766 -0.00000 0.00000 0.00000 0.00000 -0.93766 D7 1.20682 0.00000 0.00000 0.00000 0.00000 1.20682 D8 0.00363 0.00000 0.00000 0.00000 0.00000 0.00363 D9 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D10 -0.01237 -0.00000 0.00000 -0.00000 -0.00000 -0.01237 D11 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D12 -0.01367 -0.00000 0.00000 -0.00000 -0.00000 -0.01368 D13 -3.03048 -0.00000 0.00000 -0.00000 -0.00000 -3.03048 D14 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D15 -3.12546 0.00000 0.00000 0.00000 0.00000 -3.12546 D16 0.01733 0.00000 0.00000 0.00000 0.00000 0.01734 D17 -3.12789 0.00000 0.00000 0.00000 0.00000 -3.12789 D18 3.02010 0.00000 0.00000 0.00000 0.00000 3.02010 D19 -0.12512 -0.00000 0.00000 0.00000 0.00000 -0.12512 D20 1.72186 -0.00000 0.00000 -0.00000 -0.00000 1.72186 D21 -0.39540 -0.00000 0.00000 -0.00000 -0.00000 -0.39540 D22 -2.47517 -0.00000 0.00000 -0.00000 -0.00000 -2.47517 D23 -1.26793 0.00000 0.00000 0.00000 0.00000 -1.26793 D24 2.89801 0.00000 0.00000 0.00000 0.00000 2.89801 D25 0.81823 -0.00000 0.00000 0.00000 0.00000 0.81823 D26 0.01973 -0.00000 0.00000 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-0.00000 -0.00000 -3.12104 D63 -3.12169 0.00000 0.00000 0.00000 0.00000 -3.12169 D64 0.06251 -0.00000 0.00000 -0.00000 -0.00000 0.06251 D65 0.06275 0.00000 0.00000 0.00000 0.00000 0.06275 D66 -3.03623 -0.00000 0.00000 -0.00000 -0.00000 -3.03623 D67 -0.03015 0.00000 0.00000 -0.00000 -0.00000 -0.03015 D68 3.06676 0.00000 0.00000 0.00000 0.00000 3.06676 D69 3.05076 0.00000 0.00000 -0.00000 -0.00000 3.05076 D70 -0.02572 -0.00000 0.00000 -0.00000 -0.00000 -0.02572 D71 0.03574 0.00000 0.00000 -0.00000 -0.00000 0.03574 D72 3.11584 -0.00000 0.00000 -0.00000 -0.00000 3.11584 D73 -3.08303 0.00000 0.00000 -0.00000 -0.00000 -3.08303 D74 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D75 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D76 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D77 -3.12598 -0.00000 0.00000 0.00000 0.00000 -3.12598 D78 0.00889 -0.00000 0.00000 0.00000 0.00000 0.00889 D79 -3.09251 -0.00000 0.00000 0.00000 0.00000 -3.09251 D80 0.04654 -0.00000 0.00000 0.00000 0.00000 0.04654 D81 0.05615 0.00000 0.00000 0.00000 0.00000 0.05615 D82 -3.08799 -0.00000 0.00000 0.00000 0.00000 -3.08799 D83 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D84 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00428 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D88 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D89 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D90 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D91 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D93 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D102 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.383066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184970 5.354839 7.777430 2 9 0 0.038816 7.364655 1.077174 3 9 0 2.835334 10.169033 4.824955 4 8 0 2.573642 5.935295 5.054342 5 1 0 1.623310 5.757211 5.053324 6 7 0 4.937336 6.173815 1.641468 7 7 0 4.792274 8.217950 2.631727 8 7 0 4.642554 7.222739 3.549094 9 7 0 1.778247 7.734840 8.788962 10 7 0 0.069399 9.103467 16.076037 11 6 0 4.969242 7.528336 1.514421 12 6 0 4.719698 6.021365 2.936156 13 6 0 4.285587 7.530102 4.912510 14 6 0 2.767517 7.335508 5.159291 15 6 0 1.975958 8.100110 4.051269 16 6 0 1.293651 7.382839 3.066879 17 6 0 0.697988 8.071113 2.018426 18 6 0 0.722046 9.465775 1.943231 19 6 0 1.426066 10.148321 2.910249 20 6 0 2.051574 9.487420 3.931636 21 6 0 2.378627 7.854127 6.485765 22 6 0 2.094117 7.134402 7.629534 23 6 0 1.811322 5.509994 9.420855 24 6 0 1.630212 6.849323 9.789315 25 6 0 1.296180 7.312777 11.138925 26 6 0 1.192192 6.419898 12.215809 27 6 0 0.876712 6.874662 13.484956 28 6 0 0.658472 8.244065 13.700960 29 6 0 0.761311 9.146094 12.630139 30 6 0 1.077232 8.680185 11.365784 31 6 0 0.334771 8.716556 15.005615 32 1 0 5.137012 8.027418 0.569985 33 1 0 4.615010 5.090384 3.473984 34 1 0 1.263942 6.300064 3.069061 35 1 0 0.155972 9.959245 1.155045 36 1 0 2.324038 8.931867 6.597873 37 1 0 1.729755 4.631516 10.046459 38 1 0 1.362829 5.358232 12.068997 39 1 0 0.798975 6.179328 14.313510 40 1 0 0.592583 10.204101 12.799453 41 1 0 1.159344 9.369354 10.532502 42 1 0 4.572492 8.561983 5.106712 43 1 0 4.826693 6.865691 5.591181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317020 0.000000 3 F 5.684764 5.452607 0.000000 4 O 2.811264 4.928111 4.248015 0.000000 5 H 2.810360 4.572118 4.580974 0.966874 0.000000 6 N 6.774678 5.072674 5.524017 4.158323 4.774629 7 N 6.440008 5.073472 3.527972 4.000238 4.686331 8 N 5.235227 5.227326 3.684360 2.864207 3.677814 9 N 2.617828 7.914186 4.770333 4.221184 4.229659 10 N 9.348515 15.099347 11.634976 11.738241 11.623781 11 C 7.190378 4.952482 4.741991 4.561548 5.182275 12 C 5.505183 5.212572 4.931687 3.016568 3.760292 13 C 4.165589 5.724705 3.012449 2.343989 3.201670 14 C 3.334226 4.910228 2.853987 1.417461 1.952296 15 C 4.632977 3.624729 2.370139 2.459635 2.572480 16 C 5.205433 2.352418 3.637375 2.771961 2.587915 17 C 6.538761 1.348906 4.104403 4.158916 3.926954 18 C 7.285453 2.373092 3.642100 5.056847 4.923251 19 C 6.873344 3.610184 2.377513 4.864530 4.890145 20 C 5.646783 4.087209 1.369999 3.761730 3.918680 21 C 2.819991 5.913303 2.885421 2.401857 2.649424 22 C 1.788008 6.871005 4.198101 2.880870 2.958915 23 C 1.692493 8.729179 6.624012 4.452915 4.378561 24 C 2.566889 8.871274 6.092426 4.913804 4.860285 25 C 3.990378 10.140142 7.098831 6.368007 6.289781 26 C 4.671098 11.237973 8.448706 7.309572 7.205984 27 C 6.049566 12.445691 9.470200 8.650851 8.538064 28 C 6.765060 12.669543 9.339577 9.152174 9.049695 29 C 6.320538 11.711812 8.140569 8.425347 8.344801 30 C 5.016104 10.424223 6.934697 7.043292 6.977760 31 C 8.183583 13.997025 10.583399 10.572406 10.462607 32 H 8.234349 5.166053 5.290464 5.572908 6.131906 33 H 4.949210 5.644338 5.548426 2.716356 3.448077 34 H 4.889835 2.569417 4.530050 2.406182 2.088332 35 H 8.317054 2.598402 4.548762 6.102608 5.916651 36 H 3.769061 6.177096 2.221540 3.379975 3.599318 37 H 2.424646 9.527718 7.690936 5.228118 5.119563 38 H 4.369608 11.251618 8.819762 7.141740 7.031835 39 H 6.732095 13.311027 10.492720 9.430864 9.306383 40 H 7.160430 12.073978 8.283947 9.062783 8.991093 41 H 4.975808 9.730243 6.002042 6.618401 6.579076 42 H 4.808198 6.182637 2.383215 3.301157 4.070291 43 H 3.747140 6.599166 3.932516 2.496011 3.432154 6 7 8 9 10 6 N 0.000000 7 N 2.275993 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968896 6.872357 5.993556 0.000000 10 N 15.512461 14.277225 13.467561 7.608861 0.000000 11 C 1.360840 1.324862 2.083268 7.946322 15.444421 12 C 1.321675 2.218768 1.350905 6.770780 14.275192 13 C 3.600556 2.435536 1.442498 4.621207 12.036447 14 C 4.293334 3.356624 2.474109 3.783204 11.383359 15 C 4.276390 3.156045 2.851788 4.755864 12.216248 16 C 4.095116 3.623138 3.387229 5.753345 13.179437 17 C 4.659818 4.142569 4.315355 6.864415 14.109475 18 C 5.356933 4.312523 4.793787 7.139729 14.152505 19 C 5.453029 3.890407 4.394650 6.364604 13.276680 20 C 4.955045 3.288275 3.462412 5.171060 12.311089 21 C 5.730415 4.561980 3.761390 2.383150 9.943174 22 C 6.698026 5.782059 4.811687 1.343343 8.906183 23 C 8.410201 7.893755 6.739952 2.313076 7.761365 24 C 8.819341 7.943729 6.939308 1.344158 6.858584 25 C 10.235084 9.241993 8.295292 2.435745 5.393203 26 C 11.220665 10.394623 9.362772 3.716962 4.833588 27 C 12.539859 11.615878 10.631278 4.858501 3.511841 28 C 12.962483 11.815961 10.953374 5.063688 2.593563 29 C 12.125367 10.820275 10.061249 4.216686 3.514935 30 C 10.758467 9.502576 8.714145 2.832863 4.835429 31 C 14.361391 13.161726 12.330464 6.457102 1.168728 32 H 2.150301 2.099030 3.125234 8.883608 16.348585 33 H 2.153097 3.243838 2.133855 6.579465 13.984961 34 H 3.943067 4.039638 3.535079 5.919489 13.359170 35 H 6.117805 5.167978 5.774891 8.115199 14.945764 36 H 6.245168 4.725693 4.194245 2.555706 9.744149 37 H 9.127494 8.787479 7.577242 3.348772 7.688364 38 H 11.053308 10.440361 9.317818 4.071789 5.635256 39 H 13.330668 12.512653 11.477564 5.822304 3.491327 40 H 12.634109 11.178768 10.529005 4.856654 3.495871 41 H 10.175223 8.771895 8.093744 2.468726 5.655922 42 H 4.224260 2.508428 2.055397 4.695843 11.870010 43 H 4.011379 3.253945 2.081228 4.502693 11.729096 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524028 0.000000 14 C 4.262611 3.237331 1.550259 0.000000 15 C 3.965132 3.618393 2.530026 1.561696 0.000000 16 C 3.992651 3.688970 3.518483 2.559826 1.396083 17 C 4.335002 4.606284 4.641043 3.832636 2.401354 18 C 4.687881 5.369459 5.026159 4.366352 2.807341 19 C 4.622419 5.280194 4.363597 3.843124 2.408210 20 C 4.265410 4.485912 3.127942 2.578844 1.394510 21 C 5.615308 4.630265 2.493315 1.476392 2.479802 22 C 6.768762 5.491842 3.513025 2.568271 3.708171 23 C 8.749735 7.125411 5.525215 4.733682 5.963913 24 C 8.948969 7.562819 5.594435 4.792385 5.882956 25 C 10.303830 8.981851 6.910284 6.158033 7.163578 26 C 11.402387 9.935496 8.008734 7.287965 8.372401 27 C 12.667667 11.259389 9.248614 8.550101 9.576247 28 C 12.946302 11.718147 9.534284 8.844980 9.740279 29 C 11.995124 10.927308 8.636767 7.944599 8.727339 30 C 10.654757 9.560100 7.298012 6.571589 7.392315 31 C 14.314415 13.121108 10.903549 10.235997 11.093745 32 H 1.081291 3.130043 4.453063 5.211044 4.702860 33 H 3.147852 1.080252 2.851333 3.360665 4.044293 34 H 4.201762 3.469523 3.747217 2.775237 2.170683 35 H 5.404262 6.285448 6.088760 5.453270 3.893180 36 H 5.899872 5.255319 2.941610 2.194209 2.701512 37 H 9.575047 7.837593 6.425848 5.680928 6.930661 38 H 11.362862 9.752799 8.029623 7.323032 8.495751 39 H 13.528770 12.035000 10.117305 9.434598 10.506583 40 H 12.396242 11.480984 9.110018 8.445783 9.103363 41 H 9.961448 9.032697 6.688838 5.966083 6.654638 42 H 3.759041 3.344805 1.088488 2.182874 2.840647 43 H 4.132721 2.788098 1.093084 2.155797 3.467248 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396895 0.000000 19 C 2.773077 2.374918 1.377185 0.000000 20 C 2.398231 2.738337 2.392042 1.367948 0.000000 21 C 3.617743 4.777943 5.096693 4.353735 3.049292 22 C 4.638997 5.857571 6.296977 5.639295 4.383259 23 C 6.644437 7.911688 8.529337 8.003155 6.783006 24 C 6.751967 7.921396 8.320553 7.631946 6.438129 25 C 8.072351 9.171499 9.461808 8.704498 7.566023 26 C 9.200025 10.342019 10.724936 10.027426 8.875570 27 C 10.438794 11.530167 11.830013 11.083458 9.973602 28 C 10.687790 11.683881 11.821202 10.984299 9.946174 29 C 9.739014 10.666210 10.691760 9.794009 8.800298 30 C 8.402486 9.374854 9.461913 8.589131 7.541056 31 C 12.051210 13.008289 13.089583 12.228603 11.232749 32 H 4.628324 4.669564 4.842169 4.873006 4.790849 33 H 4.056169 5.132879 6.053298 6.005821 5.110241 34 H 1.083184 2.135592 3.403361 3.854943 3.394648 35 H 3.404012 2.145752 1.088665 2.174771 3.394906 36 H 3.991128 4.935207 4.951477 3.985559 2.737096 37 H 7.514952 8.794583 9.489354 9.025124 7.815014 38 H 9.227239 10.431477 10.945942 10.335938 9.151022 39 H 11.321655 12.440183 12.799627 12.090513 10.967944 40 H 10.157462 10.990509 10.882070 9.924423 9.015569 41 H 7.726565 8.624834 8.600936 7.666594 6.661940 42 H 4.037586 4.978980 5.064621 4.152218 2.931257 43 H 4.372863 5.591406 6.075863 5.433905 4.162792 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798888 2.434647 0.000000 24 C 3.533157 2.227359 1.400844 0.000000 25 C 4.807978 3.603379 2.543061 1.465542 0.000000 26 C 6.024786 4.728413 3.003832 2.502826 1.402756 27 C 7.225218 5.986276 4.387793 3.771759 2.423171 28 C 7.427653 6.336769 5.208023 4.265039 2.799642 29 C 6.483689 5.552416 4.962182 3.755054 2.422985 30 C 5.117674 4.169300 3.791009 2.478528 1.403285 31 C 8.803918 7.746294 6.606949 5.689860 4.224475 32 H 6.529561 7.739117 9.784455 9.933861 11.267884 33 H 4.659454 5.272714 6.588021 7.203214 8.643204 34 H 3.915546 4.709907 6.424105 6.752603 8.133224 35 H 6.147218 7.324968 9.532032 9.294924 10.391426 36 H 1.084929 2.085202 4.465570 3.873459 4.929411 37 H 4.846113 3.498389 1.081554 2.234883 2.927564 38 H 6.199502 4.837188 2.690136 2.737115 2.165577 39 H 8.159280 6.874961 5.040925 4.648462 3.407332 40 H 6.969576 6.197235 5.910574 4.625164 3.407661 41 H 4.489838 3.781009 4.068844 2.669195 2.148484 42 H 2.686241 3.813787 5.962427 5.789386 6.977273 43 H 2.787529 3.419659 5.059327 5.276561 6.591045 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400441 13.648278 13.875402 12.878102 11.552368 33 H 9.481708 10.834117 11.410125 10.730096 9.363923 34 H 9.147814 10.438916 10.825110 9.988330 8.633391 35 H 11.659384 12.730311 12.672582 11.519784 10.331694 36 H 6.257177 7.332036 7.328099 6.235082 4.934657 37 H 2.862404 4.193167 5.249146 5.291002 4.307915 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084673 2.147699 41 H 3.396159 3.875610 3.399453 2.146708 1.084461 42 H 8.158077 9.311328 9.448901 8.453889 7.169854 43 H 7.569281 8.826898 9.221850 8.442423 7.120175 31 32 33 34 35 31 C 0.000000 32 H 15.229046 0.000000 33 H 12.823731 4.163156 0.000000 34 H 12.214094 4.922378 3.585658 0.000000 35 H 13.907355 5.374478 6.997593 4.275589 0.000000 36 H 8.642550 6.713143 5.455660 4.527991 5.948142 37 H 6.574706 10.627564 7.192544 7.189236 10.484214 38 H 4.578096 12.393397 9.193621 9.049623 11.905468 39 H 2.670584 14.529917 11.543104 11.254706 13.705708 40 H 2.673276 13.226855 11.370769 10.505844 11.655163 41 H 4.595085 10.810845 8.948401 8.070590 9.449414 42 H 10.768958 4.602862 3.836614 4.496087 6.088815 43 H 10.594085 5.163169 2.771109 4.401615 7.145980 36 37 38 39 40 36 H 0.000000 37 H 5.544271 0.000000 38 H 6.605148 2.180231 0.000000 39 H 8.332667 4.633552 2.455600 0.000000 40 H 6.563240 6.318690 4.960775 4.305085 0.000000 41 H 4.126646 4.796740 4.300154 4.960056 2.481348 42 H 2.723219 6.923210 8.308993 10.231404 8.815583 43 H 3.397911 5.867885 7.498859 9.631856 9.001770 41 42 43 41 H 0.000000 42 H 6.460699 0.000000 43 H 6.643375 1.782340 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): 0.3452728 0.0570149 0.0542866 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 2809.5638833767 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.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 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1728 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1939 1832. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000322 0.000000216 0.000000479 2 9 0.000001977 -0.000001594 -0.000000567 3 9 0.000000648 -0.000000720 -0.000000673 4 8 0.000000595 -0.000000552 0.000000617 5 1 0.000000546 -0.000000547 0.000000382 6 7 0.000001639 -0.000001626 0.000001373 7 7 0.000001523 -0.000001298 0.000000669 8 7 0.000001055 -0.000001060 0.000000893 9 7 -0.000000634 0.000000731 -0.000000235 10 7 -0.000003022 0.000002766 -0.000001111 11 6 0.000001776 -0.000001612 0.000000978 12 6 0.000001410 -0.000001272 0.000001314 13 6 0.000000632 -0.000000623 0.000000670 14 6 0.000000619 -0.000000514 0.000000231 15 6 0.000000838 -0.000000666 -0.000000414 16 6 0.000001264 -0.000001088 -0.000000203 17 6 0.000001677 -0.000001361 -0.000000616 18 6 0.000001826 -0.000001099 -0.000000872 19 6 0.000001306 -0.000002043 -0.000001030 20 6 0.000001048 -0.000000537 -0.000000599 21 6 0.000000178 -0.000000081 -0.000000146 22 6 -0.000000255 0.000000192 0.000000150 23 6 -0.000000892 0.000000715 0.000000681 24 6 -0.000000981 0.000000746 0.000000121 25 6 -0.000001423 0.000001286 -0.000000185 26 6 -0.000001801 0.000001583 0.000000074 27 6 -0.000002202 0.000001962 -0.000000213 28 6 -0.000002250 0.000002070 -0.000000675 29 6 -0.000001869 0.000001716 -0.000000915 30 6 -0.000001466 0.000001378 -0.000000669 31 6 -0.000002660 0.000002417 -0.000000978 32 1 0.000002115 -0.000001942 0.000000870 33 1 0.000001094 -0.000001070 0.000001549 34 1 0.000001253 -0.000001101 0.000000083 35 1 0.000002002 -0.000001706 -0.000001305 36 1 0.000000128 -0.000000053 -0.000000326 37 1 -0.000001118 0.000000851 0.000000793 38 1 -0.000001757 0.000001501 0.000000380 39 1 -0.000002493 0.000002208 -0.000000029 40 1 -0.000001902 0.000001784 -0.000001295 41 1 -0.000001162 0.000001105 -0.000000885 42 1 0.000000622 -0.000000590 0.000000528 43 1 0.000000439 -0.000000471 0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003022 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000070 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 17 18 31 DE= 8.19D-12 DEPred=-1.38D-12 R=-5.92D+00 Trust test=-5.92D+00 RLast= 8.70D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00188 0.00414 0.00626 0.00967 0.01136 Eigenvalues --- 0.01275 0.01531 0.01568 0.01653 0.01799 Eigenvalues --- 0.01810 0.01830 0.02001 0.02041 0.02047 Eigenvalues --- 0.02090 0.02119 0.02127 0.02140 0.02169 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02228 Eigenvalues --- 0.02261 0.02297 0.02316 0.02445 0.02467 Eigenvalues --- 0.02492 0.03257 0.03786 0.04601 0.05196 Eigenvalues --- 0.05536 0.06482 0.06798 0.07058 0.07328 Eigenvalues --- 0.08433 0.08519 0.09227 0.12712 0.13983 Eigenvalues --- 0.15051 0.15740 0.15884 0.15967 0.15995 Eigenvalues --- 0.16003 0.16006 0.16010 0.16034 0.16205 Eigenvalues --- 0.16311 0.17629 0.20281 0.21363 0.22084 Eigenvalues --- 0.22928 0.23083 0.23427 0.23620 0.23808 Eigenvalues --- 0.23990 0.24323 0.24702 0.24879 0.24991 Eigenvalues --- 0.25022 0.25247 0.25441 0.25922 0.26081 Eigenvalues --- 0.26335 0.30781 0.32097 0.33273 0.34147 Eigenvalues --- 0.34269 0.34711 0.34850 0.35043 0.35080 Eigenvalues --- 0.35143 0.35186 0.35287 0.35478 0.35626 Eigenvalues --- 0.35798 0.36207 0.36530 0.37831 0.39631 Eigenvalues --- 0.40230 0.41426 0.41634 0.41867 0.42308 Eigenvalues --- 0.43370 0.44038 0.44778 0.45016 0.45270 Eigenvalues --- 0.45950 0.46374 0.46695 0.46830 0.49063 Eigenvalues --- 0.49180 0.51009 0.51110 0.51559 0.52506 Eigenvalues --- 0.53272 0.54228 0.54769 0.55076 0.56098 Eigenvalues --- 0.59000 0.65498 1.22434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.40890296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87569749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000165 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 3.37885 0.00000 0.00000 0.00000 0.00000 3.37885 R2 3.19835 0.00000 0.00000 0.00000 0.00000 3.19835 R3 2.54906 -0.00000 0.00000 -0.00000 -0.00000 2.54906 R4 2.58892 -0.00000 0.00000 -0.00000 -0.00000 2.58892 R5 1.82713 0.00000 0.00000 0.00000 0.00000 1.82713 R6 2.67861 0.00000 0.00000 0.00000 0.00000 2.67861 R7 2.57162 0.00000 0.00000 0.00000 0.00000 2.57162 R8 2.49760 -0.00000 0.00000 -0.00000 -0.00000 2.49760 R9 2.57338 0.00000 0.00000 0.00000 0.00000 2.57338 R10 2.50363 -0.00000 0.00000 -0.00000 -0.00000 2.50363 R11 2.55284 0.00000 0.00000 0.00000 0.00000 2.55284 R12 2.72593 0.00000 0.00000 -0.00000 -0.00000 2.72593 R13 2.53855 0.00000 0.00000 -0.00000 -0.00000 2.53855 R14 2.54009 0.00000 0.00000 0.00000 0.00000 2.54009 R15 2.20858 0.00000 0.00000 0.00000 0.00000 2.20858 R16 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 R17 2.04138 -0.00000 0.00000 0.00000 0.00000 2.04138 R18 2.92957 0.00000 0.00000 0.00000 0.00000 2.92957 R19 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R20 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R21 2.95118 0.00000 0.00000 0.00000 0.00000 2.95118 R22 2.78998 0.00000 0.00000 -0.00000 -0.00000 2.78998 R23 2.63821 -0.00000 0.00000 -0.00000 -0.00000 2.63821 R24 2.63524 -0.00000 0.00000 -0.00000 -0.00000 2.63524 R25 2.62379 -0.00000 0.00000 -0.00000 -0.00000 2.62379 R26 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.63975 -0.00000 0.00000 -0.00000 -0.00000 2.63975 R28 2.60250 -0.00000 0.00000 -0.00000 -0.00000 2.60250 R29 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R30 2.58505 -0.00000 0.00000 -0.00000 -0.00000 2.58505 R31 2.60971 0.00000 0.00000 0.00000 0.00000 2.60971 R32 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R33 2.64721 0.00000 0.00000 -0.00000 -0.00000 2.64721 R34 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R35 2.76947 0.00000 0.00000 0.00000 0.00000 2.76947 R36 2.65083 0.00000 0.00000 0.00000 0.00000 2.65083 R37 2.65182 0.00000 0.00000 0.00000 0.00000 2.65182 R38 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R39 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R40 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65296 0.00000 0.00000 0.00000 0.00000 2.65296 R43 2.69255 -0.00000 0.00000 -0.00000 -0.00000 2.69255 R44 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R45 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R46 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.54865 0.00000 0.00000 0.00000 0.00000 1.54865 A2 1.89279 0.00000 0.00000 -0.00000 -0.00000 1.89279 A3 1.78250 0.00000 0.00000 0.00000 0.00000 1.78250 A4 1.77460 -0.00000 0.00000 -0.00000 -0.00000 1.77460 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10390 -0.00000 0.00000 -0.00000 -0.00000 2.10390 A7 2.25554 0.00000 0.00000 0.00000 0.00000 2.25554 A8 1.95386 0.00000 0.00000 0.00000 0.00000 1.95386 A9 2.02221 0.00000 0.00000 -0.00000 -0.00000 2.02221 A10 2.14671 -0.00000 0.00000 0.00000 0.00000 2.14671 A11 2.11423 -0.00000 0.00000 0.00000 0.00000 2.11423 A12 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A13 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A14 2.13530 0.00000 0.00000 0.00000 0.00000 2.13530 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.88116 -0.00000 0.00000 0.00000 0.00000 1.88116 A17 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A18 1.92698 -0.00000 0.00000 -0.00000 -0.00000 1.92698 A19 1.88558 -0.00000 0.00000 -0.00000 -0.00000 1.88558 A20 1.91237 0.00000 0.00000 -0.00000 -0.00000 1.91237 A21 1.81950 0.00000 0.00000 -0.00000 -0.00000 1.81950 A22 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A23 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A24 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A25 1.93571 -0.00000 0.00000 0.00000 0.00000 1.93571 A26 1.90918 -0.00000 0.00000 -0.00000 -0.00000 1.90918 A27 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A28 2.11818 0.00000 0.00000 -0.00000 -0.00000 2.11818 A29 2.06818 0.00000 0.00000 0.00000 0.00000 2.06819 A30 2.07994 -0.00000 0.00000 0.00000 0.00000 2.07994 A31 2.12417 0.00000 0.00000 -0.00000 -0.00000 2.12417 A32 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A33 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A34 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08719 A35 2.12725 -0.00000 0.00000 -0.00000 -0.00000 2.12725 A36 2.05536 -0.00000 0.00000 -0.00000 -0.00000 2.05536 A37 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A38 2.15259 0.00000 0.00000 0.00000 0.00000 2.15259 A39 2.11599 0.00000 0.00000 0.00000 0.00000 2.11600 A40 2.06013 0.00000 0.00000 0.00000 0.00000 2.06013 A41 2.10376 0.00000 0.00000 0.00000 0.00000 2.10376 A42 2.11753 -0.00000 0.00000 -0.00000 -0.00000 2.11753 A43 2.23358 0.00000 0.00000 0.00000 0.00000 2.23358 A44 2.04321 -0.00000 0.00000 0.00000 0.00000 2.04321 A45 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A46 1.96646 -0.00000 0.00000 -0.00000 -0.00000 1.96646 A47 2.18553 0.00000 0.00000 -0.00000 -0.00000 2.18553 A48 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A49 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A50 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A51 2.23277 0.00000 0.00000 0.00000 0.00000 2.23277 A52 2.00410 0.00000 0.00000 0.00000 0.00000 2.00410 A53 2.09685 -0.00000 0.00000 -0.00000 -0.00000 2.09685 A54 2.18222 0.00000 0.00000 0.00000 0.00000 2.18222 A55 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A56 2.08585 -0.00000 0.00000 -0.00000 -0.00000 2.08585 A57 2.07667 -0.00000 0.00000 -0.00000 -0.00000 2.07667 A58 2.10774 -0.00000 0.00000 0.00000 0.00000 2.10774 A59 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A60 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A63 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A64 2.09228 0.00000 0.00000 -0.00000 -0.00000 2.09228 A65 2.09421 -0.00000 0.00000 0.00000 0.00000 2.09421 A66 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A67 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A70 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A71 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A72 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14171 0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 -0.01429 -0.00000 0.00000 -0.00000 -0.00000 -0.01429 D2 3.07080 -0.00000 0.00000 -0.00000 -0.00000 3.07080 D3 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D4 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D5 -2.98066 -0.00000 0.00000 -0.00000 -0.00000 -2.98066 D6 -0.93766 0.00000 0.00000 -0.00000 -0.00000 -0.93767 D7 1.20682 -0.00000 0.00000 -0.00000 -0.00000 1.20681 D8 0.00363 -0.00000 0.00000 -0.00000 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0.01973 D27 -3.06743 0.00000 0.00000 0.00000 0.00000 -3.06743 D28 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D29 3.13181 0.00000 0.00000 0.00000 0.00000 3.13181 D30 1.18822 0.00000 0.00000 0.00000 0.00000 1.18822 D31 -0.88393 0.00000 0.00000 0.00000 0.00000 -0.88393 D32 -2.98439 -0.00000 0.00000 0.00000 0.00000 -2.98439 D33 -3.00461 0.00000 0.00000 0.00000 0.00000 -3.00461 D34 1.20643 0.00000 0.00000 0.00000 0.00000 1.20643 D35 -0.89403 0.00000 0.00000 0.00000 0.00000 -0.89403 D36 -0.91366 0.00000 0.00000 0.00000 0.00000 -0.91365 D37 -2.98580 -0.00000 0.00000 0.00000 0.00000 -2.98580 D38 1.19692 -0.00000 0.00000 0.00000 0.00000 1.19692 D39 -0.08733 -0.00000 0.00000 0.00000 0.00000 -0.08733 D40 -3.10458 -0.00000 0.00000 0.00000 0.00000 -3.10458 D41 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 D42 -1.11041 0.00000 0.00000 0.00000 0.00000 -1.11041 D43 -2.25957 0.00000 0.00000 0.00000 0.00000 -2.25957 D44 1.00637 0.00000 0.00000 0.00000 0.00000 1.00637 D45 0.20979 0.00000 0.00000 0.00000 0.00000 0.20979 D46 -2.95503 0.00000 0.00000 0.00000 0.00000 -2.95503 D47 -1.81692 0.00000 0.00000 0.00000 0.00000 -1.81692 D48 1.30144 0.00000 0.00000 0.00000 0.00000 1.30144 D49 2.37212 -0.00000 0.00000 0.00000 0.00000 2.37212 D50 -0.79270 -0.00000 0.00000 0.00000 0.00000 -0.79270 D51 -3.03835 0.00000 0.00000 0.00000 0.00000 -3.03835 D52 0.04213 -0.00000 0.00000 -0.00000 -0.00000 0.04213 D53 -0.01756 0.00000 0.00000 0.00000 0.00000 -0.01756 D54 3.06292 0.00000 0.00000 -0.00000 -0.00000 3.06292 D55 -0.00943 0.00000 0.00000 0.00000 0.00000 -0.00943 D56 3.06862 -0.00000 0.00000 -0.00000 -0.00000 3.06862 D57 -3.02821 0.00000 0.00000 -0.00000 -0.00000 -3.02821 D58 0.04985 -0.00000 0.00000 -0.00000 -0.00000 0.04985 D59 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D60 -0.03890 -0.00000 0.00000 -0.00000 -0.00000 -0.03890 D61 0.06295 0.00000 0.00000 0.00000 0.00000 0.06295 D62 -3.12104 -0.00000 0.00000 0.00000 0.00000 -3.12104 D63 -3.12169 -0.00000 0.00000 -0.00000 -0.00000 -3.12169 D64 0.06251 -0.00000 0.00000 0.00000 0.00000 0.06251 D65 0.06275 0.00000 0.00000 0.00000 0.00000 0.06275 D66 -3.03623 0.00000 0.00000 0.00000 0.00000 -3.03623 D67 -0.03015 -0.00000 0.00000 -0.00000 -0.00000 -0.03015 D68 3.06676 -0.00000 0.00000 -0.00000 -0.00000 3.06676 D69 3.05076 -0.00000 0.00000 -0.00000 -0.00000 3.05076 D70 -0.02572 0.00000 0.00000 0.00000 0.00000 -0.02572 D71 0.03574 -0.00000 0.00000 0.00000 0.00000 0.03574 D72 3.11584 0.00000 0.00000 0.00000 0.00000 3.11584 D73 -3.08303 -0.00000 0.00000 0.00000 0.00000 -3.08303 D74 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D75 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D76 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D77 -3.12598 0.00000 0.00000 0.00000 0.00000 -3.12598 D78 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D79 -3.09251 -0.00000 0.00000 -0.00000 -0.00000 -3.09251 D80 0.04654 -0.00000 0.00000 -0.00000 -0.00000 0.04654 D81 0.05615 0.00000 0.00000 -0.00000 -0.00000 0.05615 D82 -3.08799 0.00000 0.00000 -0.00000 -0.00000 -3.08799 D83 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D84 0.00428 0.00000 0.00000 -0.00000 -0.00000 0.00428 D85 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D88 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D90 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D93 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D102 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.345803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184970 5.354838 7.777431 2 9 0 0.038814 7.364655 1.077175 3 9 0 2.835336 10.169032 4.824954 4 8 0 2.573641 5.935294 5.054342 5 1 0 1.623310 5.757210 5.053325 6 7 0 4.937335 6.173818 1.641466 7 7 0 4.792275 8.217952 2.631728 8 7 0 4.642555 7.222739 3.549093 9 7 0 1.778247 7.734839 8.788962 10 7 0 0.069398 9.103469 16.076036 11 6 0 4.969242 7.528339 1.514421 12 6 0 4.719699 6.021366 2.936154 13 6 0 4.285587 7.530101 4.912510 14 6 0 2.767518 7.335507 5.159291 15 6 0 1.975958 8.100110 4.051269 16 6 0 1.293650 7.382838 3.066879 17 6 0 0.697987 8.071113 2.018427 18 6 0 0.722046 9.465774 1.943231 19 6 0 1.426067 10.148318 2.910249 20 6 0 2.051575 9.487419 3.931635 21 6 0 2.378627 7.854126 6.485765 22 6 0 2.094117 7.134401 7.629535 23 6 0 1.811322 5.509993 9.420856 24 6 0 1.630212 6.849322 9.789315 25 6 0 1.296179 7.312777 11.138925 26 6 0 1.192192 6.419898 12.215809 27 6 0 0.876711 6.874663 13.484957 28 6 0 0.658471 8.244066 13.700960 29 6 0 0.761311 9.146095 12.630139 30 6 0 1.077232 8.680185 11.365784 31 6 0 0.334771 8.716557 15.005614 32 1 0 5.137012 8.027423 0.569985 33 1 0 4.615010 5.090385 3.473980 34 1 0 1.263941 6.300064 3.069062 35 1 0 0.155972 9.959245 1.155045 36 1 0 2.324038 8.931866 6.597873 37 1 0 1.729755 4.631515 10.046461 38 1 0 1.362828 5.358232 12.068998 39 1 0 0.798973 6.179330 14.313511 40 1 0 0.592583 10.204101 12.799453 41 1 0 1.159345 9.369354 10.532501 42 1 0 4.572493 8.561981 5.106713 43 1 0 4.826693 6.865688 5.591180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317020 0.000000 3 F 5.684766 5.452607 0.000000 4 O 2.811264 4.928111 4.248016 0.000000 5 H 2.810359 4.572120 4.580975 0.966874 0.000000 6 N 6.774681 5.072675 5.524014 4.158325 4.774632 7 N 6.440009 5.073475 3.527968 4.000240 4.686334 8 N 5.235228 5.227328 3.684359 2.864209 3.677816 9 N 2.617828 7.914185 4.770335 4.221185 4.229657 10 N 9.348515 15.099346 11.634977 11.738241 11.623779 11 C 7.190380 4.952485 4.741987 4.561550 5.182278 12 C 5.505186 5.212573 4.931685 3.016570 3.760295 13 C 4.165589 5.724705 3.012450 2.343989 3.201670 14 C 3.334227 4.910228 2.853988 1.417462 1.952296 15 C 4.632978 3.624729 2.370139 2.459636 2.572481 16 C 5.205433 2.352417 3.637375 2.771961 2.587916 17 C 6.538761 1.348906 4.104403 4.158916 3.926955 18 C 7.285454 2.373091 3.642100 5.056847 4.923252 19 C 6.873344 3.610182 2.377512 4.864528 4.890145 20 C 5.646784 4.087210 1.369998 3.761730 3.918681 21 C 2.819991 5.913303 2.885423 2.401857 2.649423 22 C 1.788008 6.871004 4.198103 2.880871 2.958913 23 C 1.692494 8.729180 6.624015 4.452916 4.378560 24 C 2.566889 8.871274 6.092428 4.913805 4.860283 25 C 3.990378 10.140142 7.098833 6.368008 6.289779 26 C 4.671099 11.237972 8.448709 7.309573 7.205983 27 C 6.049567 12.445690 9.470202 8.650852 8.538063 28 C 6.765060 12.669542 9.339579 9.152175 9.049694 29 C 6.320539 11.711810 8.140571 8.425347 8.344799 30 C 5.016104 10.424222 6.934699 7.043292 6.977758 31 C 8.183584 13.997023 10.583400 10.572407 10.462606 32 H 8.234351 5.166055 5.290459 5.572910 6.131909 33 H 4.949214 5.644338 5.548426 2.716359 3.448081 34 H 4.889835 2.569417 4.530050 2.406181 2.088334 35 H 8.317054 2.598402 4.548762 6.102608 5.916652 36 H 3.769062 6.177095 2.221542 3.379975 3.599317 37 H 2.424647 9.527719 7.690939 5.228120 5.119562 38 H 4.369609 11.251619 8.819765 7.141742 7.031835 39 H 6.732097 13.311027 10.492722 9.430865 9.306383 40 H 7.160430 12.073977 8.283948 9.062783 8.991091 41 H 4.975807 9.730242 6.002044 6.618401 6.579074 42 H 4.808198 6.182639 2.383216 3.301157 4.070292 43 H 3.747140 6.599166 3.932517 2.496011 3.432153 6 7 8 9 10 6 N 0.000000 7 N 2.275993 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968897 6.872357 5.993557 0.000000 10 N 15.512462 14.277224 13.467561 7.608861 0.000000 11 C 1.360840 1.324861 2.083268 7.946322 15.444421 12 C 1.321675 2.218768 1.350905 6.770782 14.275194 13 C 3.600556 2.435536 1.442498 4.621207 12.036447 14 C 4.293335 3.356624 2.474110 3.783204 11.383359 15 C 4.276389 3.156046 2.851789 4.755865 12.216248 16 C 4.095116 3.623141 3.387230 5.753344 13.179436 17 C 4.659818 4.142571 4.315356 6.864415 14.109475 18 C 5.356930 4.312523 4.793787 7.139729 14.152505 19 C 5.453024 3.890405 4.394648 6.364604 13.276680 20 C 4.955042 3.288273 3.462411 5.171061 12.311089 21 C 5.730415 4.561980 3.761390 2.383150 9.943174 22 C 6.698028 5.782059 4.811688 1.343343 8.906184 23 C 8.410204 7.893756 6.739954 2.313076 7.761365 24 C 8.819343 7.943730 6.939310 1.344158 6.858584 25 C 10.235085 9.241993 8.295293 2.435745 5.393203 26 C 11.220668 10.394624 9.362773 3.716963 4.833588 27 C 12.539861 11.615879 10.631280 4.858501 3.511841 28 C 12.962485 11.815960 10.953375 5.063688 2.593563 29 C 12.125367 10.820274 10.061249 4.216686 3.514935 30 C 10.758468 9.502575 8.714145 2.832863 4.835429 31 C 14.361392 13.161725 12.330465 6.457102 1.168728 32 H 2.150301 2.099030 3.125234 8.883608 16.348584 33 H 2.153097 3.243838 2.133855 6.579468 13.984965 34 H 3.943070 4.039641 3.535081 5.919488 13.359168 35 H 6.117802 5.167979 5.774891 8.115199 14.945762 36 H 6.245168 4.725693 4.194245 2.555706 9.744149 37 H 9.127497 8.787481 7.577244 3.348772 7.688364 38 H 11.053312 10.440363 9.317820 4.071790 5.635257 39 H 13.330671 12.512653 11.477566 5.822305 3.491327 40 H 12.634109 11.178766 10.529004 4.856654 3.495871 41 H 10.175223 8.771894 8.093744 2.468726 5.655922 42 H 4.224260 2.508428 2.055397 4.695842 11.870009 43 H 4.011379 3.253945 2.081228 4.502695 11.729098 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524028 0.000000 14 C 4.262611 3.237332 1.550259 0.000000 15 C 3.965132 3.618394 2.530026 1.561697 0.000000 16 C 3.992653 3.688971 3.518484 2.559827 1.396082 17 C 4.335002 4.606284 4.641044 3.832636 2.401354 18 C 4.687879 5.369458 5.026159 4.366353 2.807340 19 C 4.622415 5.280191 4.363596 3.843122 2.408208 20 C 4.265407 4.485910 3.127942 2.578844 1.394509 21 C 5.615307 4.630266 2.493315 1.476392 2.479802 22 C 6.768762 5.491844 3.513025 2.568271 3.708172 23 C 8.749737 7.125414 5.525216 4.733683 5.963915 24 C 8.948970 7.562821 5.594436 4.792386 5.882957 25 C 10.303831 8.981853 6.910285 6.158034 7.163579 26 C 11.402388 9.935499 8.008735 7.287966 8.372402 27 C 12.667668 11.259392 9.248615 8.550102 9.576248 28 C 12.946302 11.718149 9.534285 8.844980 9.740279 29 C 11.995123 10.927310 8.636768 7.944599 8.727339 30 C 10.654756 9.560102 7.298012 6.571589 7.392315 31 C 14.314415 13.121110 10.903550 10.235998 11.093745 32 H 1.081291 3.130043 4.453063 5.211044 4.702859 33 H 3.147852 1.080252 2.851333 3.360666 4.044293 34 H 4.201765 3.469525 3.747217 2.775237 2.170683 35 H 5.404260 6.285447 6.088761 5.453270 3.893180 36 H 5.899870 5.255320 2.941610 2.194209 2.701512 37 H 9.575049 7.837596 6.425849 5.680929 6.930663 38 H 11.362864 9.752804 8.029624 7.323034 8.495752 39 H 13.528772 12.035003 10.117307 9.434599 10.506584 40 H 12.396240 11.480985 9.110018 8.445783 9.103363 41 H 9.961447 9.032698 6.688838 5.966083 6.654638 42 H 3.759041 3.344805 1.088488 2.182874 2.840648 43 H 4.132721 2.788098 1.093084 2.155797 3.467249 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396894 0.000000 19 C 2.773075 2.374917 1.377184 0.000000 20 C 2.398231 2.738338 2.392043 1.367947 0.000000 21 C 3.617743 4.777943 5.096693 4.353734 3.049292 22 C 4.638997 5.857571 6.296978 5.639295 4.383259 23 C 6.644438 7.911689 8.529338 8.003155 6.783007 24 C 6.751967 7.921397 8.320554 7.631946 6.438130 25 C 8.072350 9.171500 9.461809 8.704498 7.566024 26 C 9.200026 10.342019 10.724937 10.027426 8.875571 27 C 10.438794 11.530167 11.830013 11.083459 9.973602 28 C 10.687790 11.683881 11.821202 10.984300 9.946174 29 C 9.739014 10.666210 10.691760 9.794009 8.800298 30 C 8.402485 9.374854 9.461913 8.589131 7.541056 31 C 12.051210 13.008289 13.089582 12.228603 11.232749 32 H 4.628326 4.669565 4.842167 4.873002 4.790845 33 H 4.056169 5.132879 6.053297 6.005818 5.110241 34 H 1.083184 2.135592 3.403361 3.854941 3.394648 35 H 3.404011 2.145752 1.088664 2.174771 3.394906 36 H 3.991128 4.935207 4.951477 3.985559 2.737097 37 H 7.514954 8.794584 9.489356 9.025124 7.815015 38 H 9.227240 10.431478 10.945943 10.335938 9.151024 39 H 11.321655 12.440183 12.799628 12.090514 10.967945 40 H 10.157460 10.990508 10.882069 9.924422 9.015568 41 H 7.726564 8.624833 8.600935 7.666594 6.661940 42 H 4.037588 4.978983 5.064623 4.152219 2.931258 43 H 4.372863 5.591407 6.075863 5.433904 4.162793 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798889 2.434647 0.000000 24 C 3.533158 2.227359 1.400844 0.000000 25 C 4.807979 3.603380 2.543061 1.465543 0.000000 26 C 6.024787 4.728414 3.003833 2.502827 1.402756 27 C 7.225219 5.986277 4.387793 3.771760 2.423172 28 C 7.427654 6.336769 5.208023 4.265039 2.799642 29 C 6.483689 5.552416 4.962182 3.755054 2.422985 30 C 5.117674 4.169300 3.791009 2.478528 1.403285 31 C 8.803918 7.746294 6.606949 5.689861 4.224475 32 H 6.529561 7.739117 9.784456 9.933862 11.267884 33 H 4.659455 5.272717 6.588025 7.203217 8.643208 34 H 3.915545 4.709906 6.424105 6.752602 8.133223 35 H 6.147218 7.324968 9.532034 9.294924 10.391426 36 H 1.084929 2.085203 4.465571 3.873459 4.929412 37 H 4.846114 3.498390 1.081554 2.234883 2.927564 38 H 6.199503 4.837189 2.690136 2.737115 2.165577 39 H 8.159281 6.874962 5.040926 4.648462 3.407332 40 H 6.969576 6.197234 5.910574 4.625164 3.407661 41 H 4.489837 3.781009 4.068844 2.669195 2.148484 42 H 2.686241 3.813786 5.962426 5.789385 6.977272 43 H 2.787529 3.419660 5.059328 5.276562 6.591047 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400442 13.648278 13.875401 12.878101 11.552367 33 H 9.481713 10.834121 11.410129 10.730099 9.363926 34 H 9.147813 10.438916 10.825109 9.988328 8.633390 35 H 11.659384 12.730311 12.672582 11.519784 10.331694 36 H 6.257178 7.332037 7.328099 6.235081 4.934657 37 H 2.862405 4.193167 5.249147 5.291003 4.307915 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084673 2.147699 41 H 3.396159 3.875610 3.399453 2.146709 1.084461 42 H 8.158076 9.311327 9.448901 8.453888 7.169853 43 H 7.569283 8.826899 9.221851 8.442424 7.120176 31 32 33 34 35 31 C 0.000000 32 H 15.229045 0.000000 33 H 12.823735 4.163156 0.000000 34 H 12.214093 4.922381 3.585659 0.000000 35 H 13.907354 5.374476 6.997592 4.275589 0.000000 36 H 8.642549 6.713141 5.455661 4.527990 5.948142 37 H 6.574706 10.627567 7.192549 7.189237 10.484216 38 H 4.578096 12.393399 9.193627 9.049623 11.905469 39 H 2.670584 14.529919 11.543110 11.254706 13.705708 40 H 2.673276 13.226853 11.370772 10.505842 11.655162 41 H 4.595085 10.810843 8.948403 8.070589 9.449413 42 H 10.768957 4.602862 3.836614 4.496089 6.088817 43 H 10.594087 5.163169 2.771109 4.401615 7.145980 36 37 38 39 40 36 H 0.000000 37 H 5.544272 0.000000 38 H 6.605149 2.180232 0.000000 39 H 8.332668 4.633552 2.455600 0.000000 40 H 6.563239 6.318690 4.960775 4.305085 0.000000 41 H 4.126646 4.796741 4.300154 4.960056 2.481349 42 H 2.723219 6.923209 8.308993 10.231403 8.815582 43 H 3.397912 5.867886 7.498861 9.631858 9.001771 41 42 43 41 H 0.000000 42 H 6.460697 0.000000 43 H 6.643376 1.782340 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): 0.3452727 0.0570149 0.0542866 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 2809.5637476552 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.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 3.33D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3395 690. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3395 690. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 0.000000317 0.000000906 2 9 0.000001866 -0.000001801 -0.000000758 3 9 0.000000875 -0.000000511 -0.000000361 4 8 0.000000541 -0.000000531 0.000000640 5 1 0.000000620 -0.000000532 0.000000331 6 7 0.000001767 -0.000001627 0.000001298 7 7 0.000001381 -0.000001333 0.000000725 8 7 0.000001130 -0.000001027 0.000000929 9 7 -0.000000609 0.000000331 -0.000000086 10 7 -0.000003001 0.000002736 -0.000001192 11 6 0.000001808 -0.000001702 0.000000947 12 6 0.000001214 -0.000001192 0.000001332 13 6 0.000000695 -0.000000634 0.000000795 14 6 0.000000502 -0.000000588 0.000000362 15 6 0.000001115 -0.000001051 0.000000031 16 6 0.000001287 -0.000001170 -0.000000239 17 6 0.000001594 -0.000001485 -0.000000622 18 6 0.000001501 -0.000001898 -0.000001271 19 6 0.000001495 0.000000067 -0.000000959 20 6 0.000001038 -0.000001369 -0.000000568 21 6 0.000000103 -0.000000195 0.000000203 22 6 -0.000000235 0.000000247 0.000000051 23 6 -0.000000858 0.000000792 0.000000256 24 6 -0.000000963 0.000001038 -0.000000096 25 6 -0.000001398 0.000001244 -0.000000235 26 6 -0.000001778 0.000001598 -0.000000040 27 6 -0.000002200 0.000001976 -0.000000229 28 6 -0.000002232 0.000002004 -0.000000721 29 6 -0.000001865 0.000001724 -0.000000941 30 6 -0.000001448 0.000001296 -0.000000701 31 6 -0.000002684 0.000002453 -0.000000889 32 1 0.000002120 -0.000001933 0.000000846 33 1 0.000001084 -0.000001065 0.000001549 34 1 0.000001243 -0.000001134 0.000000082 35 1 0.000001916 -0.000001580 -0.000001458 36 1 0.000000145 -0.000000167 -0.000000367 37 1 -0.000001093 0.000001051 0.000000642 38 1 -0.000001775 0.000001598 0.000000409 39 1 -0.000002492 0.000002230 -0.000000050 40 1 -0.000001899 0.000001761 -0.000001295 41 1 -0.000001171 0.000001072 -0.000000822 42 1 0.000000624 -0.000000590 0.000000496 43 1 0.000000403 -0.000000423 0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003001 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000735 RMS 0.000000098 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 17 18 32 DE= 2.23D-11 DEPred=-2.35D-12 R=-9.50D+00 Trust test=-9.50D+00 RLast= 8.86D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00187 0.00420 0.00628 0.00952 0.01132 Eigenvalues --- 0.01272 0.01530 0.01568 0.01652 0.01799 Eigenvalues --- 0.01810 0.01829 0.02001 0.02041 0.02047 Eigenvalues --- 0.02093 0.02119 0.02127 0.02137 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02229 Eigenvalues --- 0.02263 0.02297 0.02315 0.02445 0.02468 Eigenvalues --- 0.02492 0.03255 0.03809 0.04601 0.05202 Eigenvalues --- 0.05536 0.06485 0.06834 0.07050 0.07319 Eigenvalues --- 0.08433 0.08524 0.09223 0.12720 0.13553 Eigenvalues --- 0.15041 0.15761 0.15881 0.15967 0.15995 Eigenvalues --- 0.16003 0.16006 0.16010 0.16033 0.16202 Eigenvalues --- 0.16274 0.17578 0.20341 0.21429 0.22084 Eigenvalues --- 0.22929 0.23081 0.23423 0.23619 0.23806 Eigenvalues --- 0.23990 0.24334 0.24700 0.24875 0.24992 Eigenvalues --- 0.25022 0.25255 0.25428 0.25938 0.26082 Eigenvalues --- 0.26348 0.30742 0.32135 0.33280 0.34156 Eigenvalues --- 0.34210 0.34683 0.34859 0.35042 0.35082 Eigenvalues --- 0.35144 0.35194 0.35289 0.35489 0.35621 Eigenvalues --- 0.35798 0.36196 0.36586 0.37851 0.39637 Eigenvalues --- 0.40205 0.41424 0.41639 0.41864 0.42309 Eigenvalues --- 0.43353 0.43966 0.44828 0.45053 0.45278 Eigenvalues --- 0.45925 0.46350 0.46689 0.46811 0.49002 Eigenvalues --- 0.49282 0.51003 0.51187 0.51606 0.52509 Eigenvalues --- 0.53257 0.54350 0.54745 0.55104 0.56123 Eigenvalues --- 0.59009 0.65488 1.22446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.53707550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87017195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000226 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 3.37885 -0.00000 0.00000 -0.00000 -0.00000 3.37884 R2 3.19835 -0.00000 0.00000 -0.00000 -0.00000 3.19835 R3 2.54906 0.00000 0.00000 0.00000 0.00000 2.54906 R4 2.58892 0.00000 0.00000 0.00000 0.00000 2.58892 R5 1.82713 -0.00000 0.00000 -0.00000 -0.00000 1.82713 R6 2.67861 -0.00000 0.00000 -0.00000 -0.00000 2.67861 R7 2.57162 -0.00000 0.00000 -0.00000 -0.00000 2.57162 R8 2.49760 0.00000 0.00000 0.00000 0.00000 2.49760 R9 2.57338 -0.00000 0.00000 -0.00000 -0.00000 2.57338 R10 2.50363 0.00000 0.00000 0.00000 0.00000 2.50363 R11 2.55284 -0.00000 0.00000 -0.00000 -0.00000 2.55284 R12 2.72593 -0.00000 0.00000 0.00000 0.00000 2.72593 R13 2.53855 -0.00000 0.00000 0.00000 0.00000 2.53855 R14 2.54009 -0.00000 0.00000 -0.00000 -0.00000 2.54009 R15 2.20858 -0.00000 0.00000 -0.00000 -0.00000 2.20858 R16 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 R17 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R18 2.92957 -0.00000 0.00000 -0.00000 -0.00000 2.92957 R19 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R20 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R21 2.95118 -0.00000 0.00000 -0.00000 -0.00000 2.95118 R22 2.78998 -0.00000 0.00000 -0.00000 -0.00000 2.78998 R23 2.63821 0.00000 0.00000 0.00000 0.00000 2.63821 R24 2.63524 0.00000 0.00000 0.00000 0.00000 2.63524 R25 2.62379 0.00000 0.00000 0.00000 0.00000 2.62379 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.63975 0.00000 0.00000 0.00000 0.00000 2.63975 R28 2.60250 0.00000 0.00000 0.00000 0.00000 2.60250 R29 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R30 2.58505 0.00000 0.00000 0.00000 0.00000 2.58505 R31 2.60971 -0.00000 0.00000 -0.00000 -0.00000 2.60971 R32 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R33 2.64721 -0.00000 0.00000 0.00000 0.00000 2.64721 R34 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R35 2.76947 -0.00000 0.00000 -0.00000 -0.00000 2.76947 R36 2.65083 -0.00000 0.00000 -0.00000 -0.00000 2.65083 R37 2.65182 -0.00000 0.00000 -0.00000 -0.00000 2.65182 R38 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R39 2.05086 -0.00000 0.00000 -0.00000 -0.00000 2.05086 R40 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65296 -0.00000 0.00000 -0.00000 -0.00000 2.65296 R43 2.69255 0.00000 0.00000 0.00000 0.00000 2.69255 R44 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R45 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R46 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.54865 -0.00000 0.00000 -0.00000 -0.00000 1.54865 A2 1.89279 0.00000 0.00000 0.00000 0.00000 1.89279 A3 1.78250 -0.00000 0.00000 -0.00000 -0.00000 1.78250 A4 1.77460 0.00000 0.00000 -0.00000 -0.00000 1.77460 A5 1.91558 -0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A7 2.25554 -0.00000 0.00000 -0.00000 -0.00000 2.25554 A8 1.95386 -0.00000 0.00000 -0.00000 -0.00000 1.95386 A9 2.02221 0.00000 0.00000 0.00000 0.00000 2.02221 A10 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A11 2.11423 -0.00000 0.00000 -0.00000 -0.00000 2.11423 A12 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A13 2.21814 -0.00000 0.00000 0.00000 0.00000 2.21814 A14 2.13530 -0.00000 0.00000 -0.00000 -0.00000 2.13530 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.88116 0.00000 0.00000 -0.00000 -0.00000 1.88116 A17 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A18 1.92698 0.00000 0.00000 0.00000 0.00000 1.92698 A19 1.88558 0.00000 0.00000 0.00000 0.00000 1.88559 A20 1.91237 -0.00000 0.00000 0.00000 0.00000 1.91237 A21 1.81950 -0.00000 0.00000 0.00000 0.00000 1.81950 A22 1.94097 0.00000 0.00000 0.00000 0.00000 1.94097 A23 1.95788 0.00000 0.00000 0.00000 0.00000 1.95788 A24 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A25 1.93571 0.00000 0.00000 -0.00000 -0.00000 1.93571 A26 1.90918 -0.00000 0.00000 0.00000 0.00000 1.90918 A27 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A28 2.11818 0.00000 0.00000 0.00000 0.00000 2.11818 A29 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06818 A30 2.07994 0.00000 0.00000 -0.00000 -0.00000 2.07994 A31 2.12417 -0.00000 0.00000 0.00000 0.00000 2.12417 A32 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A33 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A34 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A35 2.12725 0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 A37 2.07439 -0.00000 0.00000 -0.00000 -0.00000 2.07439 A38 2.15259 -0.00000 0.00000 -0.00000 -0.00000 2.15259 A39 2.11600 -0.00000 0.00000 -0.00000 -0.00000 2.11599 A40 2.06013 -0.00000 0.00000 -0.00000 -0.00000 2.06013 A41 2.10376 -0.00000 0.00000 -0.00000 -0.00000 2.10376 A42 2.11753 0.00000 0.00000 0.00000 0.00000 2.11753 A43 2.23358 -0.00000 0.00000 -0.00000 -0.00000 2.23358 A44 2.04321 0.00000 0.00000 -0.00000 -0.00000 2.04321 A45 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A46 1.96646 0.00000 0.00000 0.00000 0.00000 1.96646 A47 2.18553 -0.00000 0.00000 0.00000 0.00000 2.18553 A48 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A49 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A50 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A51 2.23277 -0.00000 0.00000 -0.00000 -0.00000 2.23277 A52 2.00410 -0.00000 0.00000 -0.00000 -0.00000 2.00410 A53 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A54 2.18222 -0.00000 0.00000 -0.00000 -0.00000 2.18222 A55 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A56 2.08585 0.00000 0.00000 0.00000 0.00000 2.08585 A57 2.07667 0.00000 0.00000 0.00000 0.00000 2.07667 A58 2.10774 0.00000 0.00000 -0.00000 -0.00000 2.10774 A59 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A60 2.07274 -0.00000 0.00000 -0.00000 -0.00000 2.07274 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A63 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A64 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A65 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A66 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A67 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A70 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A71 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A72 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14171 0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 -0.01429 0.00000 0.00000 0.00000 0.00000 -0.01429 D2 3.07080 0.00000 0.00000 0.00000 0.00000 3.07080 D3 0.00509 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D4 3.13700 0.00000 0.00000 -0.00000 -0.00000 3.13700 D5 -2.98066 0.00000 0.00000 0.00000 0.00000 -2.98065 D6 -0.93767 0.00000 0.00000 0.00000 0.00000 -0.93766 D7 1.20681 0.00000 0.00000 0.00000 0.00000 1.20682 D8 0.00363 0.00000 0.00000 0.00000 0.00000 0.00363 D9 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D10 -0.01237 -0.00000 0.00000 -0.00000 -0.00000 -0.01237 D11 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D12 -0.01367 -0.00000 0.00000 -0.00000 -0.00000 -0.01368 D13 -3.03048 -0.00000 0.00000 -0.00000 -0.00000 -3.03048 D14 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D15 -3.12546 0.00000 0.00000 0.00000 0.00000 -3.12546 D16 0.01734 0.00000 0.00000 0.00000 0.00000 0.01734 D17 -3.12789 0.00000 0.00000 0.00000 0.00000 -3.12789 D18 3.02010 0.00000 0.00000 0.00000 0.00000 3.02010 D19 -0.12512 0.00000 0.00000 0.00000 0.00000 -0.12512 D20 1.72186 0.00000 0.00000 0.00000 0.00000 1.72186 D21 -0.39540 0.00000 0.00000 0.00000 0.00000 -0.39539 D22 -2.47517 -0.00000 0.00000 0.00000 0.00000 -2.47517 D23 -1.26793 0.00000 0.00000 0.00000 0.00000 -1.26793 D24 2.89801 0.00000 0.00000 0.00000 0.00000 2.89801 D25 0.81823 -0.00000 0.00000 0.00000 0.00000 0.81823 D26 0.01973 -0.00000 0.00000 -0.00000 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-3.12104 D63 -3.12169 0.00000 0.00000 0.00000 0.00000 -3.12169 D64 0.06251 0.00000 0.00000 -0.00000 -0.00000 0.06251 D65 0.06275 -0.00000 0.00000 -0.00000 -0.00000 0.06275 D66 -3.03623 -0.00000 0.00000 -0.00000 -0.00000 -3.03623 D67 -0.03015 0.00000 0.00000 0.00000 0.00000 -0.03015 D68 3.06676 0.00000 0.00000 0.00000 0.00000 3.06677 D69 3.05076 0.00000 0.00000 0.00000 0.00000 3.05076 D70 -0.02572 -0.00000 0.00000 -0.00000 -0.00000 -0.02572 D71 0.03574 0.00000 0.00000 -0.00000 -0.00000 0.03574 D72 3.11584 -0.00000 0.00000 -0.00000 -0.00000 3.11584 D73 -3.08303 0.00000 0.00000 -0.00000 -0.00000 -3.08303 D74 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D75 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D76 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D77 -3.12598 -0.00000 0.00000 0.00000 0.00000 -3.12597 D78 0.00889 -0.00000 0.00000 0.00000 0.00000 0.00889 D79 -3.09251 0.00000 0.00000 0.00000 0.00000 -3.09251 D80 0.04654 0.00000 0.00000 0.00000 0.00000 0.04654 D81 0.05615 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0.00000 0.00000 0.00033 D100 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D102 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.404967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184969 5.354839 7.777430 2 9 0 0.038817 7.364654 1.077173 3 9 0 2.835334 10.169032 4.824956 4 8 0 2.573641 5.935295 5.054343 5 1 0 1.623309 5.757211 5.053323 6 7 0 4.937335 6.173814 1.641469 7 7 0 4.792275 8.217950 2.631728 8 7 0 4.642554 7.222739 3.549095 9 7 0 1.778247 7.734840 8.788962 10 7 0 0.069400 9.103466 16.076037 11 6 0 4.969243 7.528335 1.514422 12 6 0 4.719698 6.021365 2.936157 13 6 0 4.285587 7.530102 4.912511 14 6 0 2.767517 7.335508 5.159291 15 6 0 1.975958 8.100110 4.051269 16 6 0 1.293651 7.382839 3.066878 17 6 0 0.697989 8.071113 2.018426 18 6 0 0.722046 9.465775 1.943231 19 6 0 1.426066 10.148322 2.910249 20 6 0 2.051574 9.487420 3.931636 21 6 0 2.378626 7.854128 6.485765 22 6 0 2.094116 7.134402 7.629534 23 6 0 1.811321 5.509995 9.420855 24 6 0 1.630211 6.849324 9.789314 25 6 0 1.296179 7.312777 11.138925 26 6 0 1.192194 6.419898 12.215808 27 6 0 0.876714 6.874662 13.484956 28 6 0 0.658472 8.244065 13.700960 29 6 0 0.761310 9.146094 12.630139 30 6 0 1.077230 8.680186 11.365784 31 6 0 0.334772 8.716555 15.005615 32 1 0 5.137013 8.027418 0.569986 33 1 0 4.615008 5.090384 3.473984 34 1 0 1.263942 6.300064 3.069061 35 1 0 0.155972 9.959245 1.155044 36 1 0 2.324037 8.931867 6.597873 37 1 0 1.729754 4.631516 10.046459 38 1 0 1.362831 5.358232 12.068997 39 1 0 0.798978 6.179328 14.313510 40 1 0 0.592581 10.204100 12.799454 41 1 0 1.159342 9.369354 10.532502 42 1 0 4.572492 8.561983 5.106712 43 1 0 4.826693 6.865690 5.591181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317020 0.000000 3 F 5.684763 5.452607 0.000000 4 O 2.811263 4.928111 4.248015 0.000000 5 H 2.810360 4.572118 4.580974 0.966874 0.000000 6 N 6.774678 5.072673 5.524017 4.158323 4.774628 7 N 6.440007 5.073472 3.527973 4.000239 4.686331 8 N 5.235226 5.227326 3.684361 2.864208 3.677814 9 N 2.617828 7.914186 4.770332 4.221184 4.229660 10 N 9.348514 15.099349 11.634975 11.738240 11.623781 11 C 7.190378 4.952482 4.741991 4.561548 5.182274 12 C 5.505182 5.212571 4.931687 3.016568 3.760291 13 C 4.165588 5.724704 3.012450 2.343989 3.201670 14 C 3.334226 4.910228 2.853987 1.417461 1.952296 15 C 4.632977 3.624729 2.370139 2.459635 2.572479 16 C 5.205432 2.352418 3.637375 2.771961 2.587914 17 C 6.538760 1.348906 4.104403 4.158916 3.926953 18 C 7.285452 2.373092 3.642101 5.056847 4.923250 19 C 6.873344 3.610184 2.377513 4.864530 4.890145 20 C 5.646782 4.087209 1.369999 3.761730 3.918679 21 C 2.819990 5.913303 2.885420 2.401857 2.649425 22 C 1.788008 6.871005 4.198100 2.880870 2.958915 23 C 1.692493 8.729179 6.624011 4.452914 4.378562 24 C 2.566889 8.871275 6.092425 4.913803 4.860285 25 C 3.990378 10.140143 7.098830 6.368006 6.289781 26 C 4.671098 11.237973 8.448705 7.309571 7.205985 27 C 6.049566 12.445692 9.470199 8.650850 8.538064 28 C 6.765059 12.669544 9.339576 9.152174 9.049696 29 C 6.320538 11.711813 8.140569 8.425346 8.344802 30 C 5.016104 10.424224 6.934697 7.043291 6.977761 31 C 8.183583 13.997026 10.583398 10.572406 10.462608 32 H 8.234348 5.166052 5.290464 5.572909 6.131905 33 H 4.949209 5.644337 5.548426 2.716356 3.448076 34 H 4.889835 2.569417 4.530050 2.406182 2.088332 35 H 8.317054 2.598401 4.548763 6.102608 5.916650 36 H 3.769061 6.177096 2.221539 3.379975 3.599318 37 H 2.424646 9.527718 7.690935 5.228117 5.119563 38 H 4.369607 11.251619 8.819761 7.141739 7.031836 39 H 6.732095 13.311029 10.492719 9.430863 9.306384 40 H 7.160430 12.073979 8.283947 9.062783 8.991094 41 H 4.975808 9.730244 6.002042 6.618401 6.579076 42 H 4.808198 6.182636 2.383215 3.301157 4.070291 43 H 3.747140 6.599166 3.932516 2.496011 3.432154 6 7 8 9 10 6 N 0.000000 7 N 2.275994 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968896 6.872357 5.993556 0.000000 10 N 15.512460 14.277224 13.467560 7.608861 0.000000 11 C 1.360840 1.324862 2.083268 7.946321 15.444421 12 C 1.321675 2.218768 1.350905 6.770780 14.275191 13 C 3.600556 2.435536 1.442498 4.621206 12.036446 14 C 4.293334 3.356624 2.474109 3.783204 11.383359 15 C 4.276390 3.156046 2.851788 4.755864 12.216248 16 C 4.095115 3.623139 3.387228 5.753345 13.179437 17 C 4.659817 4.142569 4.315354 6.864415 14.109476 18 C 5.356932 4.312523 4.793787 7.139729 14.152506 19 C 5.453029 3.890408 4.394651 6.364604 13.276680 20 C 4.955044 3.288276 3.462412 5.171060 12.311089 21 C 5.730414 4.561980 3.761390 2.383150 9.943173 22 C 6.698026 5.782059 4.811687 1.343343 8.906183 23 C 8.410200 7.893754 6.739951 2.313076 7.761364 24 C 8.819341 7.943729 6.939308 1.344157 6.858584 25 C 10.235083 9.241992 8.295291 2.435744 5.393203 26 C 11.220664 10.394622 9.362770 3.716962 4.833588 27 C 12.539857 11.615877 10.631277 4.858501 3.511841 28 C 12.962482 11.815960 10.953374 5.063688 2.593563 29 C 12.125366 10.820275 10.061248 4.216686 3.514935 30 C 10.758467 9.502576 8.714144 2.832863 4.835429 31 C 14.361390 13.161725 12.330464 6.457102 1.168728 32 H 2.150301 2.099030 3.125234 8.883607 16.348585 33 H 2.153098 3.243838 2.133855 6.579464 13.984960 34 H 3.943066 4.039638 3.535078 5.919490 13.359170 35 H 6.117804 5.167979 5.774890 8.115199 14.945765 36 H 6.245168 4.725693 4.194245 2.555706 9.744149 37 H 9.127492 8.787478 7.577241 3.348771 7.688363 38 H 11.053307 10.440359 9.317816 4.071789 5.635256 39 H 13.330667 12.512651 11.477562 5.822304 3.491327 40 H 12.634109 11.178768 10.529005 4.856654 3.495871 41 H 10.175224 8.771896 8.093744 2.468726 5.655922 42 H 4.224260 2.508428 2.055397 4.695842 11.870010 43 H 4.011379 3.253945 2.081228 4.502693 11.729095 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524028 0.000000 14 C 4.262611 3.237331 1.550259 0.000000 15 C 3.965132 3.618393 2.530026 1.561696 0.000000 16 C 3.992651 3.688969 3.518483 2.559826 1.396083 17 C 4.335002 4.606283 4.641043 3.832636 2.401354 18 C 4.687881 5.369458 5.026159 4.366352 2.807341 19 C 4.622420 5.280195 4.363598 3.843124 2.408211 20 C 4.265410 4.485911 3.127942 2.578844 1.394510 21 C 5.615308 4.630265 2.493315 1.476392 2.479802 22 C 6.768761 5.491842 3.513024 2.568270 3.708171 23 C 8.749734 7.125410 5.525214 4.733681 5.963913 24 C 8.948968 7.562818 5.594434 4.792385 5.882956 25 C 10.303830 8.981850 6.910283 6.158033 7.163578 26 C 11.402386 9.935494 8.008732 7.287964 8.372401 27 C 12.667666 11.259388 9.248613 8.550100 9.576247 28 C 12.946302 11.718146 9.534283 8.844979 9.740279 29 C 11.995124 10.927308 8.636767 7.944599 8.727340 30 C 10.654757 9.560100 7.298012 6.571588 7.392315 31 C 14.314415 13.121107 10.903548 10.235997 11.093745 32 H 1.081291 3.130043 4.453063 5.211044 4.702860 33 H 3.147852 1.080252 2.851333 3.360664 4.044292 34 H 4.201762 3.469522 3.747217 2.775237 2.170683 35 H 5.404262 6.285448 6.088760 5.453270 3.893180 36 H 5.899871 5.255319 2.941610 2.194209 2.701512 37 H 9.575046 7.837591 6.425847 5.680927 6.930661 38 H 11.362860 9.752798 8.029621 7.323031 8.495750 39 H 13.528769 12.034998 10.117304 9.434597 10.506583 40 H 12.396242 11.480984 9.110018 8.445783 9.103364 41 H 9.961448 9.032698 6.688838 5.966083 6.654638 42 H 3.759041 3.344805 1.088488 2.182874 2.840647 43 H 4.132721 2.788098 1.093084 2.155798 3.467248 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396895 0.000000 19 C 2.773078 2.374919 1.377185 0.000000 20 C 2.398231 2.738337 2.392042 1.367948 0.000000 21 C 3.617743 4.777943 5.096693 4.353735 3.049292 22 C 4.638997 5.857571 6.296977 5.639295 4.383258 23 C 6.644437 7.911687 8.529336 8.003155 6.783005 24 C 6.751967 7.921396 8.320553 7.631946 6.438128 25 C 8.072351 9.171500 9.461808 8.704498 7.566023 26 C 9.200026 10.342019 10.724936 10.027426 8.875570 27 C 10.438794 11.530167 11.830013 11.083459 9.973602 28 C 10.687790 11.683882 11.821202 10.984300 9.946174 29 C 9.739015 10.666211 10.691761 9.794009 8.800298 30 C 8.402486 9.374854 9.461914 8.589131 7.541056 31 C 12.051211 13.008290 13.089584 12.228604 11.232749 32 H 4.628324 4.669564 4.842169 4.873007 4.790849 33 H 4.056167 5.132878 6.053297 6.005821 5.110241 34 H 1.083184 2.135592 3.403361 3.854944 3.394648 35 H 3.404012 2.145752 1.088665 2.174772 3.394906 36 H 3.991128 4.935207 4.951477 3.985559 2.737096 37 H 7.514952 8.794583 9.489354 9.025124 7.815013 38 H 9.227240 10.431477 10.945942 10.335938 9.151022 39 H 11.321655 12.440183 12.799628 12.090513 10.967944 40 H 10.157462 10.990510 10.882071 9.924423 9.015569 41 H 7.726565 8.624834 8.600936 7.666594 6.661940 42 H 4.037586 4.978980 5.064621 4.152219 2.931257 43 H 4.372863 5.591406 6.075863 5.433906 4.162793 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798888 2.434646 0.000000 24 C 3.533157 2.227359 1.400844 0.000000 25 C 4.807978 3.603379 2.543061 1.465542 0.000000 26 C 6.024785 4.728413 3.003832 2.502826 1.402756 27 C 7.225218 5.986276 4.387793 3.771759 2.423171 28 C 7.427653 6.336769 5.208023 4.265039 2.799642 29 C 6.483689 5.552416 4.962181 3.755054 2.422985 30 C 5.117674 4.169300 3.791009 2.478527 1.403285 31 C 8.803918 7.746294 6.606949 5.689860 4.224475 32 H 6.529561 7.739117 9.784454 9.933861 11.267883 33 H 4.659453 5.272713 6.588020 7.203213 8.643203 34 H 3.915546 4.709907 6.424105 6.752603 8.133224 35 H 6.147218 7.324968 9.532032 9.294924 10.391426 36 H 1.084929 2.085202 4.465570 3.873458 4.929411 37 H 4.846112 3.498388 1.081553 2.234883 2.927564 38 H 6.199501 4.837187 2.690136 2.737115 2.165577 39 H 8.159280 6.874961 5.040925 4.648461 3.407332 40 H 6.969576 6.197235 5.910574 4.625164 3.407661 41 H 4.489838 3.781010 4.068844 2.669194 2.148484 42 H 2.686241 3.813786 5.962426 5.789385 6.977272 43 H 2.787529 3.419658 5.059326 5.276560 6.591044 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400440 13.648277 13.875401 12.878102 11.552368 33 H 9.481706 10.834115 11.410124 10.730095 9.363922 34 H 9.147814 10.438917 10.825111 9.988330 8.633392 35 H 11.659384 12.730312 12.672583 11.519785 10.331695 36 H 6.257177 7.332036 7.328099 6.235082 4.934658 37 H 2.862404 4.193166 5.249146 5.291002 4.307915 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084672 2.147699 41 H 3.396159 3.875610 3.399453 2.146708 1.084461 42 H 8.158075 9.311326 9.448901 8.453889 7.169854 43 H 7.569280 8.826896 9.221849 8.442423 7.120175 31 32 33 34 35 31 C 0.000000 32 H 15.229045 0.000000 33 H 12.823730 4.163156 0.000000 34 H 12.214095 4.922378 3.585656 0.000000 35 H 13.907357 5.374478 6.997592 4.275589 0.000000 36 H 8.642550 6.713143 5.455659 4.527991 5.948142 37 H 6.574705 10.627564 7.192543 7.189236 10.484214 38 H 4.578096 12.393396 9.193619 9.049623 11.905469 39 H 2.670584 14.529916 11.543103 11.254707 13.705709 40 H 2.673276 13.226855 11.370769 10.505845 11.655164 41 H 4.595085 10.810846 8.948401 8.070591 9.449414 42 H 10.768957 4.602861 3.836614 4.496087 6.088815 43 H 10.594084 5.163169 2.771109 4.401615 7.145980 36 37 38 39 40 36 H 0.000000 37 H 5.544270 0.000000 38 H 6.605148 2.180231 0.000000 39 H 8.332667 4.633551 2.455600 0.000000 40 H 6.563240 6.318689 4.960775 4.305085 0.000000 41 H 4.126647 4.796740 4.300154 4.960056 2.481348 42 H 2.723219 6.923209 8.308991 10.231402 8.815583 43 H 3.397911 5.867884 7.498857 9.631854 9.001770 41 42 43 41 H 0.000000 42 H 6.460699 0.000000 43 H 6.643376 1.782340 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): 0.3452729 0.0570149 0.0542866 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 2809.5639569162 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.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 3.33D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2902 2716. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1102 493. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 4 cycles NFock= 4 Conv=0.46D-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 -0.000000265 0.000000180 0.000000316 2 9 0.000002022 -0.000001500 -0.000000476 3 9 0.000000552 -0.000000815 -0.000000818 4 8 0.000000657 -0.000000557 0.000000595 5 1 0.000000499 -0.000000551 0.000000402 6 7 0.000001669 -0.000001601 0.000001389 7 7 0.000001434 -0.000001324 0.000000642 8 7 0.000001146 -0.000001053 0.000000957 9 7 -0.000000644 0.000000905 -0.000000282 10 7 -0.000003028 0.000002778 -0.000001080 11 6 0.000001813 -0.000001616 0.000000957 12 6 0.000001330 -0.000001263 0.000001280 13 6 0.000000630 -0.000000623 0.000000616 14 6 0.000000690 -0.000000531 0.000000178 15 6 0.000000708 -0.000000473 -0.000000609 16 6 0.000001239 -0.000001076 -0.000000211 17 6 0.000001721 -0.000001289 -0.000000623 18 6 0.000001969 -0.000000768 -0.000000688 19 6 0.000001204 -0.000002950 -0.000001091 20 6 0.000001074 -0.000000165 -0.000000591 21 6 0.000000221 -0.000000023 -0.000000294 22 6 -0.000000293 0.000000150 0.000000181 23 6 -0.000000948 0.000000683 0.000000862 24 6 -0.000000966 0.000000605 0.000000221 25 6 -0.000001431 0.000001300 -0.000000167 26 6 -0.000001816 0.000001582 0.000000137 27 6 -0.000002201 0.000001962 -0.000000217 28 6 -0.000002258 0.000002100 -0.000000650 29 6 -0.000001871 0.000001699 -0.000000901 30 6 -0.000001477 0.000001420 -0.000000648 31 6 -0.000002651 0.000002400 -0.000001023 32 1 0.000002115 -0.000001948 0.000000878 33 1 0.000001095 -0.000001081 0.000001552 34 1 0.000001262 -0.000001086 0.000000073 35 1 0.000002045 -0.000001759 -0.000001236 36 1 0.000000124 0.000000006 -0.000000310 37 1 -0.000001128 0.000000772 0.000000859 38 1 -0.000001749 0.000001456 0.000000366 39 1 -0.000002494 0.000002196 -0.000000019 40 1 -0.000001902 0.000001797 -0.000001296 41 1 -0.000001156 0.000001121 -0.000000915 42 1 0.000000617 -0.000000570 0.000000546 43 1 0.000000443 -0.000000491 0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003028 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001079 RMS 0.000000143 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 17 18 33 DE= -5.46D-12 DEPred=-4.40D-12 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00188 0.00409 0.00626 0.00970 0.01138 Eigenvalues --- 0.01275 0.01531 0.01569 0.01652 0.01799 Eigenvalues --- 0.01810 0.01830 0.01999 0.02041 0.02047 Eigenvalues --- 0.02089 0.02119 0.02127 0.02142 0.02169 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02228 Eigenvalues --- 0.02260 0.02297 0.02315 0.02444 0.02468 Eigenvalues --- 0.02492 0.03259 0.03789 0.04598 0.05195 Eigenvalues --- 0.05537 0.06485 0.06780 0.07058 0.07320 Eigenvalues --- 0.08433 0.08518 0.09226 0.12700 0.14207 Eigenvalues --- 0.15027 0.15721 0.15885 0.15966 0.15996 Eigenvalues --- 0.16004 0.16006 0.16010 0.16035 0.16197 Eigenvalues --- 0.16355 0.17655 0.20257 0.21318 0.22086 Eigenvalues --- 0.22928 0.23080 0.23443 0.23616 0.23823 Eigenvalues --- 0.23989 0.24317 0.24689 0.24880 0.24992 Eigenvalues --- 0.25023 0.25252 0.25423 0.25903 0.26081 Eigenvalues --- 0.26326 0.30785 0.32079 0.33274 0.34150 Eigenvalues --- 0.34293 0.34730 0.34853 0.35045 0.35082 Eigenvalues --- 0.35144 0.35184 0.35286 0.35480 0.35635 Eigenvalues --- 0.35803 0.36214 0.36557 0.37797 0.39552 Eigenvalues --- 0.40260 0.41426 0.41636 0.41870 0.42309 Eigenvalues --- 0.43377 0.44077 0.44821 0.45019 0.45273 Eigenvalues --- 0.45922 0.46382 0.46699 0.46904 0.49111 Eigenvalues --- 0.49487 0.51001 0.51086 0.51509 0.52523 Eigenvalues --- 0.53269 0.54201 0.54843 0.55199 0.56071 Eigenvalues --- 0.59005 0.65506 1.22428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.30961749D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87664737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000222 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 3.37884 0.00000 0.00000 0.00000 0.00000 3.37885 R2 3.19835 0.00000 0.00000 0.00000 0.00000 3.19835 R3 2.54906 -0.00000 0.00000 -0.00000 -0.00000 2.54906 R4 2.58892 -0.00000 0.00000 -0.00000 -0.00000 2.58892 R5 1.82713 0.00000 0.00000 0.00000 0.00000 1.82713 R6 2.67861 0.00000 0.00000 0.00000 0.00000 2.67861 R7 2.57162 0.00000 0.00000 0.00000 0.00000 2.57162 R8 2.49760 -0.00000 0.00000 -0.00000 -0.00000 2.49760 R9 2.57338 0.00000 0.00000 0.00000 0.00000 2.57338 R10 2.50363 -0.00000 0.00000 -0.00000 -0.00000 2.50363 R11 2.55284 0.00000 0.00000 0.00000 0.00000 2.55284 R12 2.72593 -0.00000 0.00000 -0.00000 -0.00000 2.72593 R13 2.53855 0.00000 0.00000 -0.00000 -0.00000 2.53855 R14 2.54009 0.00000 0.00000 0.00000 0.00000 2.54009 R15 2.20858 0.00000 0.00000 0.00000 0.00000 2.20858 R16 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 R17 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R18 2.92957 0.00000 0.00000 0.00000 0.00000 2.92957 R19 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R20 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R21 2.95118 0.00000 0.00000 0.00000 0.00000 2.95118 R22 2.78998 0.00000 0.00000 0.00000 0.00000 2.78998 R23 2.63821 -0.00000 0.00000 -0.00000 -0.00000 2.63821 R24 2.63524 -0.00000 0.00000 -0.00000 -0.00000 2.63524 R25 2.62379 -0.00000 0.00000 -0.00000 -0.00000 2.62379 R26 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.63975 -0.00000 0.00000 -0.00000 -0.00000 2.63975 R28 2.60250 -0.00000 0.00000 -0.00000 -0.00000 2.60250 R29 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R30 2.58505 -0.00000 0.00000 -0.00000 -0.00000 2.58505 R31 2.60971 0.00000 0.00000 0.00000 0.00000 2.60971 R32 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R33 2.64721 0.00000 0.00000 -0.00000 -0.00000 2.64721 R34 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R35 2.76947 0.00000 0.00000 0.00000 0.00000 2.76947 R36 2.65083 0.00000 0.00000 0.00000 0.00000 2.65083 R37 2.65182 0.00000 0.00000 0.00000 0.00000 2.65182 R38 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R39 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R40 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65296 0.00000 0.00000 0.00000 0.00000 2.65296 R43 2.69255 -0.00000 0.00000 -0.00000 -0.00000 2.69255 R44 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R45 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R46 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.54865 0.00000 0.00000 0.00000 0.00000 1.54865 A2 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89279 A3 1.78250 0.00000 0.00000 0.00000 0.00000 1.78250 A4 1.77460 -0.00000 0.00000 0.00000 0.00000 1.77461 A5 1.91558 0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10390 -0.00000 0.00000 -0.00000 -0.00000 2.10390 A7 2.25554 0.00000 0.00000 0.00000 0.00000 2.25554 A8 1.95386 0.00000 0.00000 0.00000 0.00000 1.95386 A9 2.02221 -0.00000 0.00000 -0.00000 -0.00000 2.02221 A10 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A11 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A12 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A13 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A14 2.13530 0.00000 0.00000 0.00000 0.00000 2.13530 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.88116 -0.00000 0.00000 0.00000 0.00000 1.88116 A17 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A18 1.92698 -0.00000 0.00000 -0.00000 -0.00000 1.92698 A19 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88558 A20 1.91237 0.00000 0.00000 -0.00000 -0.00000 1.91237 A21 1.81950 0.00000 0.00000 -0.00000 -0.00000 1.81950 A22 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A23 1.95788 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A24 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A25 1.93571 -0.00000 0.00000 0.00000 0.00000 1.93571 A26 1.90918 0.00000 0.00000 -0.00000 -0.00000 1.90918 A27 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A28 2.11818 -0.00000 0.00000 -0.00000 -0.00000 2.11818 A29 2.06818 -0.00000 0.00000 0.00000 0.00000 2.06819 A30 2.07994 -0.00000 0.00000 0.00000 0.00000 2.07994 A31 2.12417 0.00000 0.00000 -0.00000 -0.00000 2.12417 A32 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A33 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A34 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08719 A35 2.12725 -0.00000 0.00000 -0.00000 -0.00000 2.12725 A36 2.05536 -0.00000 0.00000 -0.00000 -0.00000 2.05536 A37 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A38 2.15259 0.00000 0.00000 0.00000 0.00000 2.15260 A39 2.11599 0.00000 0.00000 0.00000 0.00000 2.11600 A40 2.06013 0.00000 0.00000 0.00000 0.00000 2.06013 A41 2.10376 0.00000 0.00000 0.00000 0.00000 2.10376 A42 2.11753 -0.00000 0.00000 -0.00000 -0.00000 2.11753 A43 2.23358 0.00000 0.00000 0.00000 0.00000 2.23358 A44 2.04321 -0.00000 0.00000 0.00000 0.00000 2.04321 A45 2.00618 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09228 A65 2.09421 -0.00000 0.00000 0.00000 0.00000 2.09421 A66 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A67 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A70 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A71 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A72 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14171 0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 -0.01429 -0.00000 0.00000 -0.00000 -0.00000 -0.01429 D2 3.07080 -0.00000 0.00000 -0.00000 -0.00000 3.07080 D3 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D4 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13700 D5 -2.98065 -0.00000 0.00000 -0.00001 -0.00001 -2.98066 D6 -0.93766 -0.00000 0.00000 -0.00001 -0.00001 -0.93767 D7 1.20682 -0.00000 0.00000 -0.00001 -0.00001 1.20681 D8 0.00363 -0.00000 0.00000 -0.00000 -0.00000 0.00363 D9 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D10 -0.01237 0.00000 0.00000 0.00000 0.00000 -0.01237 D11 3.13307 0.00000 0.00000 0.00000 0.00000 3.13307 D12 -0.01368 0.00000 0.00000 0.00000 0.00000 -0.01368 D13 -3.03048 0.00000 0.00000 0.00000 0.00000 -3.03048 D14 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D15 -3.12546 -0.00000 0.00000 0.00000 0.00000 -3.12546 D16 0.01734 -0.00000 0.00000 -0.00000 -0.00000 0.01734 D17 -3.12789 -0.00000 0.00000 -0.00000 -0.00000 -3.12789 D18 3.02010 -0.00000 0.00000 -0.00000 -0.00000 3.02010 D19 -0.12512 -0.00000 0.00000 -0.00000 -0.00000 -0.12513 D20 1.72186 -0.00000 0.00000 -0.00000 -0.00000 1.72186 D21 -0.39539 -0.00000 0.00000 -0.00000 -0.00000 -0.39540 D22 -2.47517 -0.00000 0.00000 -0.00000 -0.00000 -2.47517 D23 -1.26793 -0.00000 0.00000 0.00000 0.00000 -1.26793 D24 2.89801 -0.00000 0.00000 -0.00000 -0.00000 2.89801 D25 0.81823 -0.00000 0.00000 -0.00000 -0.00000 0.81823 D26 0.01973 0.00000 0.00000 0.00000 0.00000 0.01973 D27 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0.00000 0.20979 D46 -2.95503 0.00000 0.00000 0.00000 0.00000 -2.95503 D47 -1.81692 0.00000 0.00000 0.00000 0.00000 -1.81692 D48 1.30144 0.00000 0.00000 0.00000 0.00000 1.30144 D49 2.37212 -0.00000 0.00000 0.00000 0.00000 2.37212 D50 -0.79270 -0.00000 0.00000 0.00000 0.00000 -0.79270 D51 -3.03835 0.00000 0.00000 0.00000 0.00000 -3.03835 D52 0.04213 -0.00000 0.00000 -0.00000 -0.00000 0.04213 D53 -0.01756 0.00000 0.00000 0.00000 0.00000 -0.01756 D54 3.06292 -0.00000 0.00000 -0.00000 -0.00000 3.06292 D55 -0.00943 0.00000 0.00000 0.00000 0.00000 -0.00943 D56 3.06862 -0.00000 0.00000 -0.00000 -0.00000 3.06862 D57 -3.02821 0.00000 0.00000 0.00000 0.00000 -3.02821 D58 0.04985 -0.00000 0.00000 -0.00000 -0.00000 0.04985 D59 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D60 -0.03890 -0.00000 0.00000 -0.00000 -0.00000 -0.03890 D61 0.06295 0.00000 0.00000 0.00000 0.00000 0.06295 D62 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D63 -3.12169 -0.00000 0.00000 -0.00000 -0.00000 -3.12169 D64 0.06251 -0.00000 0.00000 0.00000 0.00000 0.06251 D65 0.06275 0.00000 0.00000 0.00000 0.00000 0.06275 D66 -3.03623 0.00000 0.00000 0.00000 0.00000 -3.03623 D67 -0.03015 -0.00000 0.00000 -0.00000 -0.00000 -0.03015 D68 3.06677 -0.00000 0.00000 -0.00000 -0.00000 3.06676 D69 3.05076 -0.00000 0.00000 -0.00000 -0.00000 3.05076 D70 -0.02572 0.00000 0.00000 0.00000 0.00000 -0.02572 D71 0.03574 0.00000 0.00000 0.00000 0.00000 0.03574 D72 3.11584 0.00000 0.00000 0.00000 0.00000 3.11584 D73 -3.08303 0.00000 0.00000 0.00000 0.00000 -3.08303 D74 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D75 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D76 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D77 -3.12597 0.00000 0.00000 0.00000 0.00000 -3.12597 D78 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00889 D79 -3.09251 -0.00000 0.00000 -0.00000 -0.00000 -3.09251 D80 0.04654 -0.00000 0.00000 -0.00000 -0.00000 0.04654 D81 0.05615 0.00000 0.00000 -0.00000 -0.00000 0.05615 D82 -3.08799 0.00000 0.00000 -0.00000 -0.00000 -3.08799 D83 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D84 0.00428 0.00000 0.00000 -0.00000 -0.00000 0.00428 D85 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D88 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D90 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D93 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D102 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.539042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184971 5.354837 7.777431 2 9 0 0.038814 7.364655 1.077174 3 9 0 2.835337 10.169032 4.824953 4 8 0 2.573641 5.935294 5.054342 5 1 0 1.623309 5.757210 5.053326 6 7 0 4.937335 6.173818 1.641466 7 7 0 4.792275 8.217952 2.631728 8 7 0 4.642555 7.222739 3.549094 9 7 0 1.778247 7.734838 8.788962 10 7 0 0.069398 9.103470 16.076036 11 6 0 4.969243 7.528339 1.514422 12 6 0 4.719699 6.021366 2.936154 13 6 0 4.285587 7.530101 4.912510 14 6 0 2.767517 7.335507 5.159291 15 6 0 1.975958 8.100110 4.051269 16 6 0 1.293650 7.382839 3.066879 17 6 0 0.697987 8.071113 2.018426 18 6 0 0.722046 9.465775 1.943230 19 6 0 1.426068 10.148318 2.910248 20 6 0 2.051576 9.487419 3.931635 21 6 0 2.378626 7.854126 6.485764 22 6 0 2.094116 7.134401 7.629535 23 6 0 1.811323 5.509993 9.420857 24 6 0 1.630212 6.849322 9.789316 25 6 0 1.296180 7.312776 11.138926 26 6 0 1.192193 6.419898 12.215810 27 6 0 0.876712 6.874663 13.484957 28 6 0 0.658471 8.244066 13.700961 29 6 0 0.761311 9.146094 12.630139 30 6 0 1.077231 8.680185 11.365784 31 6 0 0.334771 8.716558 15.005615 32 1 0 5.137013 8.027423 0.569986 33 1 0 4.615010 5.090384 3.473980 34 1 0 1.263940 6.300065 3.069062 35 1 0 0.155973 9.959246 1.155045 36 1 0 2.324037 8.931866 6.597873 37 1 0 1.729757 4.631514 10.046461 38 1 0 1.362829 5.358232 12.068999 39 1 0 0.798975 6.179330 14.313512 40 1 0 0.592582 10.204101 12.799452 41 1 0 1.159344 9.369353 10.532501 42 1 0 4.572493 8.561981 5.106713 43 1 0 4.826692 6.865688 5.591180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317021 0.000000 3 F 5.684767 5.452606 0.000000 4 O 2.811265 4.928111 4.248016 0.000000 5 H 2.810358 4.572121 4.580976 0.966874 0.000000 6 N 6.774681 5.072675 5.524014 4.158325 4.774633 7 N 6.440009 5.073475 3.527968 4.000240 4.686334 8 N 5.235228 5.227328 3.684358 2.864209 3.677817 9 N 2.617828 7.914186 4.770336 4.221185 4.229657 10 N 9.348516 15.099347 11.634978 11.738242 11.623779 11 C 7.190380 4.952485 4.741986 4.561549 5.182279 12 C 5.505186 5.212573 4.931685 3.016569 3.760296 13 C 4.165589 5.724706 3.012449 2.343989 3.201670 14 C 3.334227 4.910229 2.853988 1.417462 1.952296 15 C 4.632979 3.624729 2.370139 2.459636 2.572482 16 C 5.205434 2.352417 3.637375 2.771962 2.587918 17 C 6.538763 1.348906 4.104403 4.158916 3.926957 18 C 7.285455 2.373091 3.642100 5.056848 4.923253 19 C 6.873344 3.610181 2.377512 4.864528 4.890145 20 C 5.646784 4.087210 1.369998 3.761730 3.918681 21 C 2.819991 5.913303 2.885423 2.401857 2.649423 22 C 1.788008 6.871005 4.198104 2.880871 2.958912 23 C 1.692494 8.729181 6.624016 4.452917 4.378560 24 C 2.566889 8.871275 6.092430 4.913805 4.860283 25 C 3.990379 10.140143 7.098835 6.368008 6.289779 26 C 4.671100 11.237974 8.448710 7.309574 7.205983 27 C 6.049568 12.445692 9.470203 8.650853 8.538062 28 C 6.765061 12.669543 9.339580 9.152176 9.049693 29 C 6.320539 11.711811 8.140572 8.425347 8.344799 30 C 5.016104 10.424222 6.934700 7.043292 6.977758 31 C 8.183584 13.997024 10.583401 10.572408 10.462606 32 H 8.234351 5.166056 5.290458 5.572910 6.131910 33 H 4.949213 5.644338 5.548426 2.716358 3.448081 34 H 4.889836 2.569417 4.530050 2.406181 2.088335 35 H 8.317056 2.598402 4.548761 6.102608 5.916653 36 H 3.769062 6.177095 2.221543 3.379975 3.599317 37 H 2.424647 9.527721 7.690940 5.228120 5.119563 38 H 4.369609 11.251621 8.819767 7.141743 7.031835 39 H 6.732097 13.311029 10.492724 9.430866 9.306383 40 H 7.160430 12.073977 8.283949 9.062783 8.991090 41 H 4.975807 9.730242 6.002045 6.618401 6.579073 42 H 4.808198 6.182639 2.383215 3.301157 4.070292 43 H 3.747139 6.599167 3.932517 2.496011 3.432153 6 7 8 9 10 6 N 0.000000 7 N 2.275993 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968897 6.872357 5.993557 0.000000 10 N 15.512462 14.277224 13.467561 7.608861 0.000000 11 C 1.360840 1.324861 2.083268 7.946322 15.444421 12 C 1.321675 2.218768 1.350905 6.770782 14.275194 13 C 3.600556 2.435536 1.442498 4.621207 12.036447 14 C 4.293335 3.356624 2.474110 3.783205 11.383360 15 C 4.276389 3.156046 2.851789 4.755865 12.216249 16 C 4.095116 3.623141 3.387230 5.753345 13.179437 17 C 4.659818 4.142571 4.315356 6.864416 14.109476 18 C 5.356930 4.312523 4.793787 7.139730 14.152506 19 C 5.453023 3.890404 4.394647 6.364605 13.276681 20 C 4.955042 3.288273 3.462411 5.171061 12.311090 21 C 5.730415 4.561980 3.761390 2.383150 9.943174 22 C 6.698028 5.782059 4.811688 1.343343 8.906184 23 C 8.410204 7.893756 6.739954 2.313077 7.761365 24 C 8.819343 7.943730 6.939310 1.344158 6.858585 25 C 10.235086 9.241993 8.295293 2.435745 5.393203 26 C 11.220668 10.394624 9.362773 3.716963 4.833588 27 C 12.539861 11.615879 10.631280 4.858501 3.511841 28 C 12.962485 11.815960 10.953375 5.063688 2.593563 29 C 12.125367 10.820274 10.061249 4.216686 3.514935 30 C 10.758468 9.502575 8.714145 2.832863 4.835429 31 C 14.361392 13.161725 12.330465 6.457102 1.168728 32 H 2.150301 2.099030 3.125234 8.883608 16.348584 33 H 2.153097 3.243838 2.133855 6.579468 13.984965 34 H 3.943070 4.039641 3.535081 5.919489 13.359169 35 H 6.117802 5.167979 5.774891 8.115199 14.945763 36 H 6.245168 4.725693 4.194245 2.555706 9.744148 37 H 9.127497 8.787481 7.577244 3.348772 7.688365 38 H 11.053312 10.440363 9.317820 4.071790 5.635257 39 H 13.330672 12.512654 11.477566 5.822305 3.491327 40 H 12.634109 11.178766 10.529004 4.856654 3.495871 41 H 10.175223 8.771894 8.093744 2.468726 5.655923 42 H 4.224260 2.508428 2.055397 4.695842 11.870009 43 H 4.011380 3.253945 2.081228 4.502694 11.729097 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524028 0.000000 14 C 4.262611 3.237332 1.550259 0.000000 15 C 3.965132 3.618394 2.530026 1.561697 0.000000 16 C 3.992653 3.688971 3.518484 2.559827 1.396082 17 C 4.335002 4.606284 4.641044 3.832636 2.401354 18 C 4.687879 5.369457 5.026159 4.366353 2.807340 19 C 4.622414 5.280190 4.363596 3.843122 2.408207 20 C 4.265407 4.485910 3.127941 2.578844 1.394509 21 C 5.615308 4.630266 2.493315 1.476392 2.479802 22 C 6.768762 5.491844 3.513025 2.568271 3.708173 23 C 8.749737 7.125414 5.525216 4.733683 5.963916 24 C 8.948970 7.562821 5.594436 4.792387 5.882958 25 C 10.303831 8.981853 6.910285 6.158034 7.163580 26 C 11.402389 9.935499 8.008735 7.287967 8.372404 27 C 12.667668 11.259392 9.248615 8.550102 9.576249 28 C 12.946303 11.718149 9.534285 8.844981 9.740280 29 C 11.995124 10.927310 8.636768 7.944600 8.727340 30 C 10.654757 9.560102 7.298012 6.571589 7.392315 31 C 14.314415 13.121110 10.903550 10.235998 11.093746 32 H 1.081291 3.130043 4.453063 5.211044 4.702859 33 H 3.147852 1.080252 2.851333 3.360666 4.044293 34 H 4.201765 3.469525 3.747217 2.775237 2.170683 35 H 5.404260 6.285447 6.088761 5.453270 3.893179 36 H 5.899871 5.255320 2.941611 2.194209 2.701512 37 H 9.575049 7.837596 6.425849 5.680930 6.930665 38 H 11.362865 9.752804 8.029624 7.323035 8.495754 39 H 13.528772 12.035003 10.117307 9.434600 10.506585 40 H 12.396240 11.480985 9.110018 8.445783 9.103363 41 H 9.961447 9.032698 6.688838 5.966083 6.654638 42 H 3.759041 3.344805 1.088488 2.182874 2.840648 43 H 4.132722 2.788098 1.093084 2.155797 3.467249 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396894 0.000000 19 C 2.773074 2.374916 1.377183 0.000000 20 C 2.398231 2.738338 2.392043 1.367947 0.000000 21 C 3.617743 4.777944 5.096693 4.353734 3.049292 22 C 4.638997 5.857572 6.296979 5.639295 4.383260 23 C 6.644440 7.911690 8.529340 8.003156 6.783008 24 C 6.751968 7.921398 8.320556 7.631947 6.438131 25 C 8.072352 9.171501 9.461810 8.704499 7.566025 26 C 9.200027 10.342021 10.724938 10.027428 8.875572 27 C 10.438795 11.530168 11.830015 11.083460 9.973603 28 C 10.687790 11.683882 11.821203 10.984301 9.946175 29 C 9.739014 10.666210 10.691761 9.794010 8.800298 30 C 8.402486 9.374854 9.461914 8.589132 7.541057 31 C 12.051211 13.008290 13.089584 12.228604 11.232750 32 H 4.628326 4.669565 4.842167 4.873001 4.790845 33 H 4.056169 5.132879 6.053297 6.005817 5.110240 34 H 1.083184 2.135592 3.403361 3.854940 3.394648 35 H 3.404011 2.145752 1.088664 2.174771 3.394906 36 H 3.991128 4.935207 4.951477 3.985559 2.737097 37 H 7.514955 8.794586 9.489358 9.025126 7.815017 38 H 9.227242 10.431480 10.945945 10.335940 9.151025 39 H 11.321656 12.440185 12.799630 12.090515 10.967946 40 H 10.157461 10.990509 10.882070 9.924423 9.015569 41 H 7.726564 8.624834 8.600936 7.666594 6.661940 42 H 4.037588 4.978983 5.064623 4.152219 2.931257 43 H 4.372863 5.591407 6.075863 5.433904 4.162792 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798890 2.434648 0.000000 24 C 3.533158 2.227360 1.400844 0.000000 25 C 4.807979 3.603380 2.543061 1.465543 0.000000 26 C 6.024787 4.728415 3.003833 2.502827 1.402756 27 C 7.225220 5.986277 4.387794 3.771760 2.423172 28 C 7.427654 6.336770 5.208024 4.265039 2.799642 29 C 6.483689 5.552416 4.962182 3.755054 2.422985 30 C 5.117674 4.169300 3.791009 2.478528 1.403285 31 C 8.803919 7.746294 6.606950 5.689861 4.224475 32 H 6.529561 7.739117 9.784457 9.933862 11.267884 33 H 4.659455 5.272716 6.588025 7.203217 8.643208 34 H 3.915545 4.709907 6.424107 6.752603 8.133224 35 H 6.147218 7.324969 9.532035 9.294926 10.391427 36 H 1.084929 2.085203 4.465572 3.873460 4.929412 37 H 4.846114 3.498390 1.081554 2.234883 2.927565 38 H 6.199504 4.837190 2.690137 2.737115 2.165577 39 H 8.159282 6.874962 5.040926 4.648462 3.407332 40 H 6.969576 6.197234 5.910574 4.625164 3.407661 41 H 4.489837 3.781009 4.068844 2.669195 2.148484 42 H 2.686241 3.813786 5.962426 5.789385 6.977272 43 H 2.787529 3.419659 5.059327 5.276561 6.591046 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400442 13.648279 13.875402 12.878101 11.552367 33 H 9.481712 10.834121 11.410128 10.730099 9.363926 34 H 9.147815 10.438917 10.825110 9.988329 8.633390 35 H 11.659386 12.730313 12.672583 11.519784 10.331694 36 H 6.257178 7.332037 7.328099 6.235081 4.934657 37 H 2.862405 4.193168 5.249147 5.291003 4.307916 38 H 1.085267 2.130918 3.389315 3.876159 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084673 2.147699 41 H 3.396159 3.875610 3.399453 2.146709 1.084461 42 H 8.158076 9.311327 9.448900 8.453888 7.169853 43 H 7.569283 8.826899 9.221851 8.442424 7.120176 31 32 33 34 35 31 C 0.000000 32 H 15.229045 0.000000 33 H 12.823735 4.163156 0.000000 34 H 12.214094 4.922381 3.585659 0.000000 35 H 13.907355 5.374476 6.997592 4.275589 0.000000 36 H 8.642549 6.713142 5.455661 4.527989 5.948142 37 H 6.574707 10.627567 7.192549 7.189239 10.484218 38 H 4.578097 12.393399 9.193627 9.049624 11.905471 39 H 2.670584 14.529919 11.543110 11.254707 13.705710 40 H 2.673276 13.226853 11.370772 10.505842 11.655162 41 H 4.595085 10.810844 8.948403 8.070588 9.449414 42 H 10.768957 4.602862 3.836614 4.496088 6.088817 43 H 10.594086 5.163170 2.771109 4.401615 7.145980 36 37 38 39 40 36 H 0.000000 37 H 5.544272 0.000000 38 H 6.605150 2.180233 0.000000 39 H 8.332668 4.633553 2.455600 0.000000 40 H 6.563239 6.318691 4.960775 4.305085 0.000000 41 H 4.126646 4.796741 4.300154 4.960056 2.481349 42 H 2.723220 6.923209 8.308993 10.231403 8.815582 43 H 3.397912 5.867885 7.498860 9.631857 9.001771 41 42 43 41 H 0.000000 42 H 6.460697 0.000000 43 H 6.643376 1.782340 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): 0.3452727 0.0570149 0.0542866 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 2809.5636776002 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.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 3.77D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2154 457. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1684 174. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 4 cycles NFock= 4 Conv=0.53D-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 -0.000000411 0.000000375 0.000001104 2 9 0.000001797 -0.000001926 -0.000000881 3 9 0.000000968 -0.000000410 -0.000000210 4 8 0.000000482 -0.000000483 0.000000663 5 1 0.000000658 -0.000000538 0.000000302 6 7 0.000001726 -0.000001647 0.000001269 7 7 0.000001426 -0.000001303 0.000000768 8 7 0.000001073 -0.000001016 0.000000856 9 7 -0.000000604 0.000000126 -0.000000013 10 7 -0.000002984 0.000002718 -0.000001240 11 6 0.000001806 -0.000001736 0.000000975 12 6 0.000001276 -0.000001192 0.000001377 13 6 0.000000709 -0.000000609 0.000000849 14 6 0.000000424 -0.000000660 0.000000477 15 6 0.000001238 -0.000001208 0.000000217 16 6 0.000001301 -0.000001231 -0.000000222 17 6 0.000001563 -0.000001549 -0.000000594 18 6 0.000001329 -0.000002313 -0.000001492 19 6 0.000001588 0.000001190 -0.000000919 20 6 0.000001062 -0.000001835 -0.000000518 21 6 0.000000065 -0.000000252 0.000000393 22 6 -0.000000213 0.000000274 -0.000000004 23 6 -0.000000819 0.000000825 0.000000044 24 6 -0.000000960 0.000001206 -0.000000237 25 6 -0.000001385 0.000001224 -0.000000263 26 6 -0.000001768 0.000001604 -0.000000091 27 6 -0.000002194 0.000001962 -0.000000248 28 6 -0.000002218 0.000001975 -0.000000753 29 6 -0.000001861 0.000001734 -0.000000964 30 6 -0.000001438 0.000001262 -0.000000718 31 6 -0.000002711 0.000002482 -0.000000820 32 1 0.000002120 -0.000001926 0.000000839 33 1 0.000001088 -0.000001060 0.000001537 34 1 0.000001239 -0.000001152 0.000000088 35 1 0.000001873 -0.000001506 -0.000001540 36 1 0.000000160 -0.000000241 -0.000000388 37 1 -0.000001076 0.000001153 0.000000565 38 1 -0.000001785 0.000001651 0.000000424 39 1 -0.000002491 0.000002243 -0.000000060 40 1 -0.000001898 0.000001749 -0.000001295 41 1 -0.000001177 0.000001051 -0.000000783 42 1 0.000000631 -0.000000608 0.000000483 43 1 0.000000393 -0.000000404 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002984 RMS 0.000001263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001405 RMS 0.000000188 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 17 18 34 DE= -1.05D-11 DEPred=-8.54D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00186 0.00421 0.00628 0.00943 0.01130 Eigenvalues --- 0.01269 0.01530 0.01568 0.01651 0.01799 Eigenvalues --- 0.01810 0.01829 0.02000 0.02041 0.02047 Eigenvalues --- 0.02094 0.02119 0.02127 0.02134 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02228 Eigenvalues --- 0.02263 0.02297 0.02314 0.02444 0.02469 Eigenvalues --- 0.02492 0.03251 0.03811 0.04604 0.05203 Eigenvalues --- 0.05537 0.06487 0.06840 0.07044 0.07309 Eigenvalues --- 0.08433 0.08524 0.09220 0.12726 0.13449 Eigenvalues --- 0.15024 0.15770 0.15878 0.15968 0.15996 Eigenvalues --- 0.16003 0.16006 0.16010 0.16034 0.16201 Eigenvalues --- 0.16284 0.17564 0.20365 0.21461 0.22085 Eigenvalues --- 0.22932 0.23088 0.23441 0.23619 0.23823 Eigenvalues --- 0.23990 0.24337 0.24690 0.24871 0.24993 Eigenvalues --- 0.25023 0.25266 0.25412 0.25953 0.26082 Eigenvalues --- 0.26359 0.30729 0.32175 0.33289 0.34168 Eigenvalues --- 0.34192 0.34682 0.34870 0.35044 0.35086 Eigenvalues --- 0.35145 0.35201 0.35290 0.35504 0.35627 Eigenvalues --- 0.35801 0.36196 0.36647 0.37870 0.39591 Eigenvalues --- 0.40216 0.41422 0.41651 0.41864 0.42310 Eigenvalues --- 0.43349 0.43946 0.44881 0.45105 0.45285 Eigenvalues --- 0.45890 0.46343 0.46695 0.46875 0.49043 Eigenvalues --- 0.49699 0.51002 0.51278 0.51733 0.52521 Eigenvalues --- 0.53243 0.54417 0.54896 0.55366 0.56131 Eigenvalues --- 0.59027 0.65521 1.22456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.31359191D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86343982D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000447 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 3.37885 -0.00000 0.00000 -0.00000 -0.00000 3.37884 R2 3.19835 -0.00000 0.00000 -0.00000 -0.00000 3.19835 R3 2.54906 0.00000 0.00000 0.00000 0.00000 2.54906 R4 2.58892 0.00000 0.00000 0.00000 0.00000 2.58892 R5 1.82713 -0.00000 0.00000 -0.00000 -0.00000 1.82713 R6 2.67861 -0.00000 0.00000 -0.00000 -0.00000 2.67861 R7 2.57162 -0.00000 0.00000 -0.00000 -0.00000 2.57162 R8 2.49760 0.00000 0.00000 0.00000 0.00000 2.49760 R9 2.57338 -0.00000 0.00000 -0.00000 -0.00000 2.57338 R10 2.50363 0.00000 0.00000 0.00000 0.00000 2.50363 R11 2.55284 -0.00000 0.00000 -0.00000 -0.00000 2.55284 R12 2.72593 0.00000 0.00000 0.00000 0.00000 2.72593 R13 2.53855 -0.00000 0.00000 -0.00000 -0.00000 2.53855 R14 2.54009 -0.00000 0.00000 -0.00000 -0.00000 2.54009 R15 2.20858 -0.00000 0.00000 -0.00000 -0.00000 2.20858 R16 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 R17 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R18 2.92957 -0.00000 0.00000 -0.00000 -0.00000 2.92957 R19 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R20 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R21 2.95118 -0.00000 0.00000 -0.00000 -0.00000 2.95118 R22 2.78998 -0.00000 0.00000 -0.00000 -0.00000 2.78998 R23 2.63821 0.00000 0.00000 0.00000 0.00000 2.63821 R24 2.63524 0.00000 0.00000 0.00000 0.00000 2.63524 R25 2.62379 0.00000 0.00000 0.00000 0.00000 2.62379 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.63975 0.00000 0.00000 0.00000 0.00000 2.63975 R28 2.60250 0.00000 0.00000 0.00000 0.00000 2.60250 R29 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R30 2.58505 0.00000 0.00000 0.00000 0.00000 2.58505 R31 2.60971 -0.00000 0.00000 -0.00000 -0.00000 2.60971 R32 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R33 2.64721 -0.00000 0.00000 0.00000 0.00000 2.64721 R34 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R35 2.76947 -0.00000 0.00000 -0.00000 -0.00000 2.76947 R36 2.65083 -0.00000 0.00000 -0.00000 -0.00000 2.65083 R37 2.65182 -0.00000 0.00000 -0.00000 -0.00000 2.65182 R38 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R39 2.05086 -0.00000 0.00000 -0.00000 -0.00000 2.05086 R40 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65296 -0.00000 0.00000 -0.00000 -0.00000 2.65296 R43 2.69255 0.00000 0.00000 0.00000 0.00000 2.69255 R44 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R45 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R46 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.54865 -0.00000 0.00000 -0.00000 -0.00000 1.54865 A2 1.89279 0.00000 0.00000 0.00000 0.00000 1.89279 A3 1.78250 -0.00000 0.00000 -0.00000 -0.00000 1.78250 A4 1.77461 -0.00000 0.00000 -0.00000 -0.00000 1.77460 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A7 2.25554 -0.00000 0.00000 -0.00000 -0.00000 2.25554 A8 1.95386 -0.00000 0.00000 -0.00000 -0.00000 1.95386 A9 2.02221 0.00000 0.00000 0.00000 0.00000 2.02221 A10 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A11 2.11423 -0.00000 0.00000 -0.00000 -0.00000 2.11423 A12 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A13 2.21814 -0.00000 0.00000 0.00000 0.00000 2.21814 A14 2.13530 -0.00000 0.00000 -0.00000 -0.00000 2.13530 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.88116 0.00000 0.00000 -0.00000 -0.00000 1.88116 A17 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A18 1.92698 0.00000 0.00000 0.00000 0.00000 1.92698 A19 1.88558 0.00000 0.00000 0.00000 0.00000 1.88559 A20 1.91237 -0.00000 0.00000 0.00000 0.00000 1.91237 A21 1.81950 0.00000 0.00000 0.00000 0.00000 1.81950 A22 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A23 1.95788 0.00000 0.00000 -0.00000 -0.00000 1.95788 A24 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A25 1.93571 -0.00000 0.00000 -0.00000 -0.00000 1.93571 A26 1.90918 -0.00000 0.00000 0.00000 0.00000 1.90918 A27 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A28 2.11818 0.00000 0.00000 0.00000 0.00000 2.11818 A29 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06818 A30 2.07994 0.00000 0.00000 -0.00000 -0.00000 2.07994 A31 2.12417 -0.00000 0.00000 0.00000 0.00000 2.12417 A32 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A33 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A34 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A35 2.12725 0.00000 0.00000 0.00000 0.00000 2.12726 A36 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 A37 2.07439 -0.00000 0.00000 -0.00000 -0.00000 2.07439 A38 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15259 A39 2.11600 -0.00000 0.00000 -0.00001 -0.00001 2.11599 A40 2.06013 -0.00000 0.00000 -0.00000 -0.00000 2.06013 A41 2.10376 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A42 2.11753 0.00000 0.00000 0.00001 0.00001 2.11753 A43 2.23358 -0.00000 0.00000 -0.00000 -0.00000 2.23358 A44 2.04321 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09083 A64 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A65 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A66 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A67 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A70 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A71 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A72 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14171 0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 -0.01429 0.00000 0.00000 -0.00000 -0.00000 -0.01429 D2 3.07080 0.00000 0.00000 0.00000 0.00000 3.07080 D3 0.00509 -0.00000 0.00000 0.00000 0.00000 0.00509 D4 3.13700 0.00000 0.00000 -0.00000 -0.00000 3.13700 D5 -2.98066 0.00000 0.00000 0.00001 0.00001 -2.98065 D6 -0.93767 0.00000 0.00000 0.00001 0.00001 -0.93766 D7 1.20681 0.00000 0.00000 0.00001 0.00001 1.20682 D8 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0.00000 -0.00000 -0.00000 1.00637 D45 0.20979 0.00000 0.00000 0.00000 0.00000 0.20979 D46 -2.95503 0.00000 0.00000 0.00000 0.00000 -2.95503 D47 -1.81692 -0.00000 0.00000 0.00000 0.00000 -1.81692 D48 1.30144 -0.00000 0.00000 0.00000 0.00000 1.30144 D49 2.37212 0.00000 0.00000 0.00000 0.00000 2.37212 D50 -0.79270 0.00000 0.00000 0.00000 0.00000 -0.79270 D51 -3.03835 -0.00000 0.00000 -0.00000 -0.00000 -3.03835 D52 0.04213 -0.00000 0.00000 0.00000 0.00000 0.04213 D53 -0.01756 0.00000 0.00000 -0.00000 -0.00000 -0.01756 D54 3.06292 0.00000 0.00000 0.00000 0.00000 3.06292 D55 -0.00943 -0.00000 0.00000 -0.00000 -0.00000 -0.00943 D56 3.06862 0.00000 0.00000 0.00000 0.00000 3.06862 D57 -3.02821 -0.00000 0.00000 -0.00000 -0.00000 -3.02821 D58 0.04985 0.00000 0.00000 0.00000 0.00000 0.04985 D59 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D60 -0.03890 0.00000 0.00000 0.00000 0.00000 -0.03890 D61 0.06295 -0.00000 0.00000 -0.00000 -0.00000 0.06295 D62 -3.12104 0.00000 0.00000 -0.00000 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0.05615 -0.00000 0.00000 0.00000 0.00000 0.05615 D82 -3.08799 -0.00000 0.00000 0.00000 0.00000 -3.08799 D83 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D84 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00429 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D88 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D89 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D90 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D91 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D93 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D102 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.557391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184967 5.354840 7.777429 2 9 0 0.038821 7.364655 1.077169 3 9 0 2.835332 10.169032 4.824957 4 8 0 2.573638 5.935296 5.054343 5 1 0 1.623307 5.757212 5.053321 6 7 0 4.937335 6.173813 1.641471 7 7 0 4.792277 8.217949 2.631730 8 7 0 4.642553 7.222738 3.549096 9 7 0 1.778245 7.734841 8.788961 10 7 0 0.069403 9.103464 16.076038 11 6 0 4.969245 7.528334 1.514424 12 6 0 4.719696 6.021364 2.936159 13 6 0 4.285585 7.530101 4.912512 14 6 0 2.767515 7.335508 5.159291 15 6 0 1.975958 8.100110 4.051269 16 6 0 1.293653 7.382839 3.066876 17 6 0 0.697991 8.071114 2.018423 18 6 0 0.722048 9.465776 1.943229 19 6 0 1.426067 10.148324 2.910248 20 6 0 2.051573 9.487420 3.931635 21 6 0 2.378623 7.854128 6.485764 22 6 0 2.094114 7.134403 7.629534 23 6 0 1.811320 5.509996 9.420854 24 6 0 1.630210 6.849325 9.789314 25 6 0 1.296180 7.312778 11.138924 26 6 0 1.192198 6.419898 12.215808 27 6 0 0.876719 6.874662 13.484956 28 6 0 0.658474 8.244064 13.700961 29 6 0 0.761308 9.146093 12.630139 30 6 0 1.077227 8.680185 11.365783 31 6 0 0.334775 8.716554 15.005616 32 1 0 5.137017 8.027416 0.569988 33 1 0 4.615004 5.090383 3.473986 34 1 0 1.263943 6.300064 3.069059 35 1 0 0.155975 9.959246 1.155041 36 1 0 2.324034 8.931867 6.597872 37 1 0 1.729753 4.631517 10.046458 38 1 0 1.362839 5.358233 12.068997 39 1 0 0.798986 6.179328 14.313511 40 1 0 0.592576 10.204099 12.799454 41 1 0 1.159335 9.369354 10.532501 42 1 0 4.572491 8.561982 5.106713 43 1 0 4.826690 6.865690 5.591184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317021 0.000000 3 F 5.684761 5.452607 0.000000 4 O 2.811262 4.928111 4.248014 0.000000 5 H 2.810362 4.572117 4.580973 0.966874 0.000000 6 N 6.774676 5.072670 5.524018 4.158323 4.774627 7 N 6.440006 5.073472 3.527975 4.000240 4.686331 8 N 5.235224 5.227324 3.684361 2.864207 3.677813 9 N 2.617828 7.914188 4.770330 4.221183 4.229661 10 N 9.348514 15.099353 11.634974 11.738239 11.623783 11 C 7.190376 4.952480 4.741993 4.561549 5.182274 12 C 5.505180 5.212568 4.931688 3.016567 3.760289 13 C 4.165586 5.724704 3.012450 2.343989 3.201670 14 C 3.334225 4.910228 2.853986 1.417462 1.952296 15 C 4.632976 3.624729 2.370139 2.459635 2.572478 16 C 5.205433 2.352418 3.637375 2.771961 2.587913 17 C 6.538761 1.348906 4.104403 4.158916 3.926952 18 C 7.285453 2.373092 3.642101 5.056847 4.923249 19 C 6.873345 3.610185 2.377513 4.864532 4.890146 20 C 5.646782 4.087209 1.370000 3.761730 3.918678 21 C 2.819990 5.913304 2.885419 2.401857 2.649426 22 C 1.788008 6.871006 4.198098 2.880869 2.958917 23 C 1.692492 8.729181 6.624008 4.452912 4.378563 24 C 2.566889 8.871277 6.092422 4.913802 4.860287 25 C 3.990378 10.140146 7.098828 6.368005 6.289783 26 C 4.671097 11.237977 8.448702 7.309569 7.205986 27 C 6.049565 12.445696 9.470197 8.650849 8.538066 28 C 6.765059 12.669548 9.339575 9.152173 9.049697 29 C 6.320538 11.711815 8.140568 8.425346 8.344803 30 C 5.016104 10.424226 6.934696 7.043291 6.977762 31 C 8.183582 13.997030 10.583397 10.572405 10.462610 32 H 8.234347 5.166052 5.290466 5.572909 6.131905 33 H 4.949206 5.644333 5.548426 2.716354 3.448073 34 H 4.889835 2.569417 4.530050 2.406182 2.088331 35 H 8.317054 2.598401 4.548763 6.102608 5.916649 36 H 3.769061 6.177096 2.221538 3.379974 3.599319 37 H 2.424646 9.527719 7.690933 5.228115 5.119564 38 H 4.369606 11.251623 8.819758 7.141737 7.031838 39 H 6.732094 13.311033 10.492716 9.430861 9.306386 40 H 7.160430 12.073982 8.283947 9.062783 8.991095 41 H 4.975808 9.730245 6.002042 6.618401 6.579077 42 H 4.808196 6.182635 2.383215 3.301157 4.070291 43 H 3.747137 6.599166 3.932516 2.496012 3.432155 6 7 8 9 10 6 N 0.000000 7 N 2.275994 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968894 6.872356 5.993555 0.000000 10 N 15.512458 14.277223 13.467558 7.608861 0.000000 11 C 1.360840 1.324862 2.083268 7.946321 15.444419 12 C 1.321675 2.218768 1.350905 6.770778 14.275189 13 C 3.600556 2.435536 1.442498 4.621204 12.036444 14 C 4.293334 3.356625 2.474109 3.783203 11.383358 15 C 4.276389 3.156047 2.851787 4.755864 12.216250 16 C 4.095113 3.623139 3.387227 5.753346 13.179440 17 C 4.659816 4.142570 4.315353 6.864417 14.109479 18 C 5.356932 4.312525 4.793786 7.139730 14.152509 19 C 5.453030 3.890410 4.394652 6.364605 13.276682 20 C 4.955044 3.288277 3.462412 5.171060 12.311091 21 C 5.730414 4.561981 3.761390 2.383149 9.943173 22 C 6.698025 5.782058 4.811685 1.343343 8.906183 23 C 8.410198 7.893752 6.739948 2.313076 7.761364 24 C 8.819339 7.943727 6.939306 1.344157 6.858584 25 C 10.235081 9.241990 8.295289 2.435744 5.393203 26 C 11.220661 10.394619 9.362767 3.716962 4.833588 27 C 12.539854 11.615874 10.631274 4.858501 3.511841 28 C 12.962480 11.815959 10.953372 5.063688 2.593563 29 C 12.125365 10.820275 10.061247 4.216686 3.514935 30 C 10.758466 9.502576 8.714144 2.832863 4.835429 31 C 14.361388 13.161724 12.330462 6.457102 1.168728 32 H 2.150301 2.099030 3.125234 8.883607 16.348584 33 H 2.153098 3.243838 2.133855 6.579462 13.984957 34 H 3.943064 4.039638 3.535077 5.919491 13.359173 35 H 6.117803 5.167980 5.774890 8.115200 14.945769 36 H 6.245168 4.725694 4.194245 2.555705 9.744149 37 H 9.127489 8.787476 7.577238 3.348771 7.688362 38 H 11.053302 10.440356 9.317812 4.071788 5.635256 39 H 13.330663 12.512648 11.477558 5.822304 3.491327 40 H 12.634109 11.178769 10.529005 4.856655 3.495871 41 H 10.175224 8.771897 8.093745 2.468727 5.655922 42 H 4.224260 2.508427 2.055396 4.695841 11.870008 43 H 4.011380 3.253944 2.081228 4.502691 11.729092 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524028 0.000000 14 C 4.262611 3.237330 1.550259 0.000000 15 C 3.965132 3.618392 2.530025 1.561695 0.000000 16 C 3.992650 3.688967 3.518482 2.559826 1.396083 17 C 4.335001 4.606281 4.641042 3.832636 2.401354 18 C 4.687881 5.369457 5.026159 4.366352 2.807341 19 C 4.622421 5.280195 4.363599 3.843125 2.408212 20 C 4.265411 4.485911 3.127942 2.578844 1.394510 21 C 5.615308 4.630264 2.493315 1.476392 2.479801 22 C 6.768761 5.491840 3.513023 2.568270 3.708171 23 C 8.749732 7.125407 5.525211 4.733680 5.963912 24 C 8.948966 7.562815 5.594432 4.792384 5.882956 25 C 10.303828 8.981847 6.910281 6.158032 7.163578 26 C 11.402383 9.935491 8.008729 7.287963 8.372401 27 C 12.667663 11.259384 9.248609 8.550099 9.576247 28 C 12.946300 11.718144 9.534281 8.844979 9.740279 29 C 11.995124 10.927307 8.636766 7.944599 8.727340 30 C 10.654756 9.560099 7.298011 6.571588 7.392315 31 C 14.314413 13.121105 10.903546 10.235996 11.093746 32 H 1.081291 3.130043 4.453063 5.211044 4.702860 33 H 3.147852 1.080252 2.851333 3.360663 4.044289 34 H 4.201761 3.469519 3.747216 2.775238 2.170683 35 H 5.404262 6.285447 6.088760 5.453270 3.893180 36 H 5.899872 5.255319 2.941610 2.194209 2.701512 37 H 9.575043 7.837588 6.425844 5.680925 6.930660 38 H 11.362856 9.752793 8.029616 7.323030 8.495750 39 H 13.528766 12.034994 10.117299 9.434596 10.506583 40 H 12.396243 11.480984 9.110018 8.445783 9.103365 41 H 9.961449 9.032698 6.688839 5.966084 6.654639 42 H 3.759040 3.344805 1.088488 2.182874 2.840646 43 H 4.132721 2.788098 1.093084 2.155798 3.467248 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396895 0.000000 19 C 2.773080 2.374920 1.377186 0.000000 20 C 2.398231 2.738336 2.392042 1.367948 0.000000 21 C 3.617744 4.777943 5.096693 4.353735 3.049292 22 C 4.638998 5.857572 6.296978 5.639296 4.383258 23 C 6.644438 7.911688 8.529337 8.003155 6.783005 24 C 6.751968 7.921398 8.320554 7.631947 6.438128 25 C 8.072352 9.171502 9.461810 8.704499 7.566023 26 C 9.200027 10.342022 10.724938 10.027427 8.875570 27 C 10.438796 11.530170 11.830016 11.083460 9.973602 28 C 10.687793 11.683884 11.821205 10.984302 9.946175 29 C 9.739017 10.666213 10.691763 9.794011 8.800299 30 C 8.402488 9.374856 9.461915 8.589132 7.541057 31 C 12.051213 13.008293 13.089586 12.228606 11.232751 32 H 4.628324 4.669564 4.842171 4.873009 4.790850 33 H 4.056164 5.132875 6.053295 6.005821 5.110240 34 H 1.083184 2.135592 3.403362 3.854945 3.394648 35 H 3.404012 2.145752 1.088665 2.174772 3.394905 36 H 3.991128 4.935206 4.951476 3.985559 2.737096 37 H 7.514953 8.794583 9.489354 9.025124 7.815012 38 H 9.227242 10.431480 10.945944 10.335939 9.151022 39 H 11.321657 12.440186 12.799631 12.090515 10.967944 40 H 10.157464 10.990512 10.882072 9.924424 9.015570 41 H 7.726567 8.624835 8.600937 7.666595 6.661941 42 H 4.037585 4.978979 5.064621 4.152219 2.931257 43 H 4.372862 5.591406 6.075862 5.433906 4.162793 21 22 23 24 25 21 C 0.000000 22 C 1.380999 0.000000 23 C 3.798887 2.434646 0.000000 24 C 3.533156 2.227359 1.400845 0.000000 25 C 4.807977 3.603379 2.543061 1.465542 0.000000 26 C 6.024784 4.728412 3.003832 2.502826 1.402756 27 C 7.225217 5.986275 4.387792 3.771759 2.423171 28 C 7.427653 6.336769 5.208022 4.265038 2.799642 29 C 6.483689 5.552416 4.962181 3.755053 2.422985 30 C 5.117674 4.169300 3.791008 2.478527 1.403285 31 C 8.803918 7.746294 6.606948 5.689860 4.224475 32 H 6.529562 7.739116 9.784452 9.933859 11.267882 33 H 4.659452 5.272711 6.588016 7.203210 8.643200 34 H 3.915546 4.709908 6.424106 6.752605 8.133226 35 H 6.147218 7.324969 9.532033 9.294925 10.391428 36 H 1.084928 2.085202 4.465569 3.873458 4.929411 37 H 4.846111 3.498388 1.081553 2.234883 2.927563 38 H 6.199500 4.837187 2.690135 2.737115 2.165577 39 H 8.159279 6.874960 5.040925 4.648461 3.407332 40 H 6.969577 6.197235 5.910574 4.625164 3.407661 41 H 4.489839 3.781010 4.068844 2.669194 2.148484 42 H 2.686241 3.813785 5.962424 5.789383 6.977270 43 H 2.787529 3.419657 5.059322 5.276557 6.591041 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400437 13.648274 13.875400 12.878102 11.552368 33 H 9.481702 10.834111 11.410120 10.730093 9.363920 34 H 9.147816 10.438919 10.825113 9.988332 8.633393 35 H 11.659387 12.730316 12.672587 11.519788 10.331696 36 H 6.257176 7.332036 7.328099 6.235082 4.934658 37 H 2.862404 4.193166 5.249145 5.291001 4.307914 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084672 2.147699 41 H 3.396159 3.875610 3.399453 2.146708 1.084461 42 H 8.158072 9.311323 9.448899 8.453889 7.169853 43 H 7.569275 8.826891 9.221845 8.442421 7.120173 31 32 33 34 35 31 C 0.000000 32 H 15.229044 0.000000 33 H 12.823727 4.163156 0.000000 34 H 12.214097 4.922377 3.585652 0.000000 35 H 13.907360 5.374479 6.997590 4.275589 0.000000 36 H 8.642550 6.713143 5.455658 4.527991 5.948142 37 H 6.574705 10.627561 7.192539 7.189237 10.484215 38 H 4.578096 12.393392 9.193614 9.049625 11.905472 39 H 2.670583 14.529913 11.543097 11.254709 13.705713 40 H 2.673276 13.226856 11.370768 10.505846 11.655167 41 H 4.595085 10.810847 8.948400 8.070592 9.449415 42 H 10.768956 4.602861 3.836614 4.496087 6.088815 43 H 10.594080 5.163169 2.771110 4.401615 7.145980 36 37 38 39 40 36 H 0.000000 37 H 5.544270 0.000000 38 H 6.605147 2.180231 0.000000 39 H 8.332667 4.633551 2.455600 0.000000 40 H 6.563241 6.318689 4.960775 4.305085 0.000000 41 H 4.126648 4.796740 4.300154 4.960056 2.481348 42 H 2.723220 6.923206 8.308987 10.231398 8.815584 43 H 3.397911 5.867880 7.498851 9.631848 9.001770 41 42 43 41 H 0.000000 42 H 6.460701 0.000000 43 H 6.643376 1.782340 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): 0.3452730 0.0570149 0.0542866 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 2809.5640730356 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= -0.000004 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1802. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3178 2986. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1802. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1128 486. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 6 cycles NFock= 6 Conv=0.18D-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 -0.000000251 0.000000169 0.000000407 2 9 0.000001986 -0.000001534 -0.000000512 3 9 0.000000509 -0.000000817 -0.000000864 4 8 0.000000689 -0.000000557 0.000000618 5 1 0.000000471 -0.000000563 0.000000380 6 7 0.000001658 -0.000001596 0.000001418 7 7 0.000001352 -0.000001344 0.000000644 8 7 0.000001227 -0.000001025 0.000001038 9 7 -0.000000645 0.000000754 -0.000000250 10 7 -0.000003013 0.000002767 -0.000001113 11 6 0.000001875 -0.000001654 0.000000948 12 6 0.000001277 -0.000001254 0.000001235 13 6 0.000000673 -0.000000587 0.000000553 14 6 0.000000656 -0.000000591 0.000000301 15 6 0.000000661 -0.000000415 -0.000000679 16 6 0.000001224 -0.000001094 -0.000000167 17 6 0.000001732 -0.000001332 -0.000000598 18 6 0.000001885 -0.000001064 -0.000000786 19 6 0.000001190 -0.000002324 -0.000001148 20 6 0.000001234 -0.000000448 -0.000000374 21 6 0.000000236 -0.000000045 -0.000000248 22 6 -0.000000330 0.000000229 0.000000146 23 6 -0.000000982 0.000000711 0.000000816 24 6 -0.000000925 0.000000657 0.000000158 25 6 -0.000001421 0.000001258 -0.000000187 26 6 -0.000001832 0.000001624 0.000000168 27 6 -0.000002184 0.000001922 -0.000000282 28 6 -0.000002257 0.000002127 -0.000000633 29 6 -0.000001859 0.000001663 -0.000000937 30 6 -0.000001486 0.000001443 -0.000000614 31 6 -0.000002671 0.000002408 -0.000001001 32 1 0.000002118 -0.000001942 0.000000872 33 1 0.000001107 -0.000001092 0.000001535 34 1 0.000001276 -0.000001087 0.000000051 35 1 0.000002050 -0.000001693 -0.000001264 36 1 0.000000144 -0.000000029 -0.000000321 37 1 -0.000001116 0.000000820 0.000000837 38 1 -0.000001753 0.000001470 0.000000373 39 1 -0.000002494 0.000002198 -0.000000013 40 1 -0.000001903 0.000001807 -0.000001292 41 1 -0.000001158 0.000001113 -0.000000901 42 1 0.000000619 -0.000000555 0.000000562 43 1 0.000000434 -0.000000498 0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003013 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000778 RMS 0.000000110 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 17 18 35 DE= 1.55D-11 DEPred=-1.56D-11 R=-9.93D-01 Trust test=-9.93D-01 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00187 0.00417 0.00627 0.00961 0.01132 Eigenvalues --- 0.01273 0.01532 0.01569 0.01649 0.01799 Eigenvalues --- 0.01811 0.01830 0.02000 0.02041 0.02048 Eigenvalues --- 0.02092 0.02119 0.02127 0.02143 0.02169 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02227 Eigenvalues --- 0.02261 0.02297 0.02314 0.02444 0.02469 Eigenvalues --- 0.02493 0.03256 0.03801 0.04599 0.05210 Eigenvalues --- 0.05537 0.06490 0.06809 0.07057 0.07315 Eigenvalues --- 0.08432 0.08506 0.09222 0.12690 0.13687 Eigenvalues --- 0.14995 0.15755 0.15888 0.15965 0.15995 Eigenvalues --- 0.16003 0.16006 0.16010 0.16034 0.16201 Eigenvalues --- 0.16280 0.17589 0.20321 0.21412 0.22087 Eigenvalues --- 0.22928 0.23086 0.23426 0.23613 0.23845 Eigenvalues --- 0.23990 0.24315 0.24682 0.24879 0.24993 Eigenvalues --- 0.25020 0.25270 0.25412 0.25904 0.26081 Eigenvalues --- 0.26332 0.30769 0.32086 0.33275 0.34152 Eigenvalues --- 0.34247 0.34713 0.34863 0.35046 0.35086 Eigenvalues --- 0.35145 0.35192 0.35284 0.35492 0.35635 Eigenvalues --- 0.35799 0.36208 0.36604 0.37761 0.39486 Eigenvalues --- 0.40282 0.41425 0.41626 0.41866 0.42311 Eigenvalues --- 0.43343 0.44024 0.44882 0.45075 0.45278 Eigenvalues --- 0.45902 0.46385 0.46698 0.46914 0.49005 Eigenvalues --- 0.49734 0.50998 0.51192 0.51590 0.52540 Eigenvalues --- 0.53241 0.54272 0.54891 0.55445 0.56053 Eigenvalues --- 0.59030 0.65575 1.22438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.42809282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87435521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37884 0.00000 0.00000 0.00000 0.00000 3.37885 R2 3.19835 0.00000 0.00000 0.00000 0.00000 3.19835 R3 2.54906 -0.00000 0.00000 -0.00000 -0.00000 2.54906 R4 2.58892 -0.00000 0.00000 -0.00000 -0.00000 2.58892 R5 1.82713 0.00000 0.00000 0.00000 0.00000 1.82713 R6 2.67861 0.00000 0.00000 -0.00000 -0.00000 2.67861 R7 2.57162 -0.00000 0.00000 -0.00000 -0.00000 2.57162 R8 2.49760 -0.00000 0.00000 -0.00000 -0.00000 2.49760 R9 2.57338 0.00000 0.00000 0.00000 0.00000 2.57338 R10 2.50363 -0.00000 0.00000 -0.00000 -0.00000 2.50363 R11 2.55284 0.00000 0.00000 0.00000 0.00000 2.55284 R12 2.72593 -0.00000 0.00000 -0.00000 -0.00000 2.72593 R13 2.53855 0.00000 0.00000 -0.00000 -0.00000 2.53855 R14 2.54009 0.00000 0.00000 0.00000 0.00000 2.54009 R15 2.20858 0.00000 0.00000 0.00000 0.00000 2.20858 R16 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 R17 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R18 2.92957 0.00000 0.00000 0.00000 0.00000 2.92957 R19 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R20 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R21 2.95118 0.00000 0.00000 0.00000 0.00000 2.95118 R22 2.78998 0.00000 0.00000 -0.00000 -0.00000 2.78998 R23 2.63821 -0.00000 0.00000 -0.00000 -0.00000 2.63821 R24 2.63524 -0.00000 0.00000 -0.00000 -0.00000 2.63524 R25 2.62379 -0.00000 0.00000 -0.00000 -0.00000 2.62379 R26 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.63975 -0.00000 0.00000 -0.00000 -0.00000 2.63975 R28 2.60250 -0.00000 0.00000 -0.00000 -0.00000 2.60250 R29 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R30 2.58505 -0.00000 0.00000 -0.00000 -0.00000 2.58505 R31 2.60971 0.00000 0.00000 0.00000 0.00000 2.60971 R32 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R33 2.64721 0.00000 0.00000 -0.00000 -0.00000 2.64721 R34 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R35 2.76947 0.00000 0.00000 0.00000 0.00000 2.76947 R36 2.65083 0.00000 0.00000 0.00000 0.00000 2.65083 R37 2.65182 0.00000 0.00000 0.00000 0.00000 2.65182 R38 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R39 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R40 2.65205 0.00000 0.00000 0.00000 0.00000 2.65205 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65296 0.00000 0.00000 -0.00000 -0.00000 2.65296 R43 2.69255 -0.00000 0.00000 -0.00000 -0.00000 2.69255 R44 2.61539 -0.00000 0.00000 -0.00000 -0.00000 2.61539 R45 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R46 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.54865 0.00000 0.00000 0.00000 0.00000 1.54865 A2 1.89279 0.00000 0.00000 0.00000 0.00000 1.89279 A3 1.78250 0.00000 0.00000 0.00000 0.00000 1.78250 A4 1.77460 0.00000 0.00000 0.00000 0.00000 1.77461 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10390 -0.00000 0.00000 -0.00000 -0.00000 2.10390 A7 2.25554 0.00000 0.00000 0.00000 0.00000 2.25554 A8 1.95386 0.00000 0.00000 0.00000 0.00000 1.95386 A9 2.02221 -0.00000 0.00000 -0.00000 -0.00000 2.02221 A10 2.14671 0.00000 0.00000 0.00000 0.00000 2.14671 A11 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A12 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A13 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A14 2.13530 0.00000 0.00000 0.00000 0.00000 2.13530 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.88116 -0.00000 0.00000 0.00000 0.00000 1.88116 A17 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A18 1.92698 -0.00000 0.00000 -0.00000 -0.00000 1.92698 A19 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88558 A20 1.91237 0.00000 0.00000 -0.00000 -0.00000 1.91237 A21 1.81950 0.00000 0.00000 -0.00000 -0.00000 1.81950 A22 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94098 A23 1.95788 -0.00000 0.00000 0.00000 0.00000 1.95788 A24 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A25 1.93571 -0.00000 0.00000 0.00000 0.00000 1.93571 A26 1.90918 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00618 A46 1.96646 -0.00000 0.00000 -0.00000 -0.00000 1.96646 A47 2.18553 0.00000 0.00000 0.00000 0.00000 2.18553 A48 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A49 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A50 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A51 2.23277 0.00000 0.00000 0.00000 0.00000 2.23277 A52 2.00410 0.00000 0.00000 0.00000 0.00000 2.00410 A53 2.09685 -0.00000 0.00000 -0.00000 -0.00000 2.09685 A54 2.18222 0.00000 0.00000 0.00000 0.00000 2.18222 A55 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A56 2.08585 -0.00000 0.00000 -0.00000 -0.00000 2.08585 A57 2.07667 -0.00000 0.00000 -0.00000 -0.00000 2.07667 A58 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A59 2.10269 -0.00000 0.00000 -0.00000 -0.00000 2.10269 A60 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A63 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A64 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A65 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A66 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A67 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A68 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A69 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A70 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A71 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A72 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A73 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A74 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 -0.01429 0.00000 0.00000 0.00000 0.00000 -0.01429 D2 3.07080 -0.00000 0.00000 -0.00000 -0.00000 3.07080 D3 0.00509 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D4 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13700 D5 -2.98065 -0.00000 0.00000 -0.00000 -0.00000 -2.98066 D6 -0.93766 -0.00000 0.00000 -0.00000 -0.00000 -0.93766 D7 1.20682 -0.00000 0.00000 -0.00000 -0.00000 1.20682 D8 0.00363 -0.00000 0.00000 -0.00000 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0.01973 D27 -3.06743 0.00000 0.00000 0.00000 0.00000 -3.06743 D28 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D29 3.13181 0.00000 0.00000 0.00000 0.00000 3.13181 D30 1.18822 -0.00000 0.00000 0.00000 0.00000 1.18822 D31 -0.88393 -0.00000 0.00000 0.00000 0.00000 -0.88393 D32 -2.98439 -0.00000 0.00000 0.00000 0.00000 -2.98439 D33 -3.00461 0.00000 0.00000 0.00000 0.00000 -3.00461 D34 1.20643 0.00000 0.00000 0.00000 0.00000 1.20643 D35 -0.89403 0.00000 0.00000 0.00000 0.00000 -0.89403 D36 -0.91366 0.00000 0.00000 0.00000 0.00000 -0.91365 D37 -2.98580 -0.00000 0.00000 0.00000 0.00000 -2.98580 D38 1.19692 -0.00000 0.00000 0.00000 0.00000 1.19692 D39 -0.08734 0.00000 0.00000 0.00000 0.00000 -0.08733 D40 -3.10458 0.00000 0.00000 0.00000 0.00000 -3.10458 D41 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 D42 -1.11041 0.00000 0.00000 0.00000 0.00000 -1.11041 D43 -2.25957 0.00000 0.00000 0.00000 0.00000 -2.25957 D44 1.00637 0.00000 0.00000 0.00000 0.00000 1.00637 D45 0.20979 -0.00000 0.00000 -0.00000 -0.00000 0.20979 D46 -2.95503 -0.00000 0.00000 -0.00000 -0.00000 -2.95503 D47 -1.81692 0.00000 0.00000 -0.00000 -0.00000 -1.81692 D48 1.30144 0.00000 0.00000 -0.00000 -0.00000 1.30144 D49 2.37212 -0.00000 0.00000 -0.00000 -0.00000 2.37212 D50 -0.79270 -0.00000 0.00000 -0.00000 -0.00000 -0.79270 D51 -3.03835 0.00000 0.00000 0.00000 0.00000 -3.03835 D52 0.04213 -0.00000 0.00000 -0.00000 -0.00000 0.04213 D53 -0.01756 0.00000 0.00000 0.00000 0.00000 -0.01756 D54 3.06292 -0.00000 0.00000 -0.00000 -0.00000 3.06292 D55 -0.00943 0.00000 0.00000 0.00000 0.00000 -0.00943 D56 3.06862 -0.00000 0.00000 -0.00000 -0.00000 3.06862 D57 -3.02821 0.00000 0.00000 0.00000 0.00000 -3.02821 D58 0.04985 -0.00000 0.00000 -0.00000 -0.00000 0.04985 D59 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D60 -0.03890 -0.00000 0.00000 -0.00000 -0.00000 -0.03890 D61 0.06295 0.00000 0.00000 0.00000 0.00000 0.06295 D62 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D63 -3.12169 -0.00000 0.00000 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0.05615 D82 -3.08799 0.00000 0.00000 -0.00000 -0.00000 -3.08799 D83 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D84 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00428 D85 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D88 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D90 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14034 0.00000 0.00000 -0.00000 -0.00000 -3.14034 D93 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D94 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D95 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D96 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D97 3.13935 -0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D100 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D101 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D102 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 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=-5.951243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184970 5.354838 7.777431 2 9 0 0.038814 7.364654 1.077174 3 9 0 2.835335 10.169032 4.824955 4 8 0 2.573642 5.935294 5.054342 5 1 0 1.623310 5.757210 5.053324 6 7 0 4.937336 6.173817 1.641467 7 7 0 4.792275 8.217951 2.631728 8 7 0 4.642555 7.222740 3.549094 9 7 0 1.778247 7.734839 8.788962 10 7 0 0.069399 9.103469 16.076036 11 6 0 4.969243 7.528338 1.514421 12 6 0 4.719699 6.021366 2.936155 13 6 0 4.285587 7.530101 4.912510 14 6 0 2.767517 7.335507 5.159291 15 6 0 1.975958 8.100110 4.051269 16 6 0 1.293650 7.382838 3.066879 17 6 0 0.697987 8.071113 2.018426 18 6 0 0.722045 9.465774 1.943231 19 6 0 1.426066 10.148320 2.910249 20 6 0 2.051574 9.487419 3.931636 21 6 0 2.378627 7.854127 6.485765 22 6 0 2.094116 7.134401 7.629534 23 6 0 1.811322 5.509994 9.420856 24 6 0 1.630212 6.849322 9.789315 25 6 0 1.296179 7.312777 11.138925 26 6 0 1.192192 6.419898 12.215809 27 6 0 0.876711 6.874663 13.484956 28 6 0 0.658472 8.244066 13.700960 29 6 0 0.761312 9.146095 12.630139 30 6 0 1.077232 8.680185 11.365784 31 6 0 0.334771 8.716557 15.005615 32 1 0 5.137013 8.027421 0.569985 33 1 0 4.615010 5.090385 3.473981 34 1 0 1.263941 6.300064 3.069061 35 1 0 0.155971 9.959245 1.155045 36 1 0 2.324038 8.931866 6.597873 37 1 0 1.729755 4.631515 10.046460 38 1 0 1.362828 5.358232 12.068998 39 1 0 0.798973 6.179329 14.313511 40 1 0 0.592584 10.204101 12.799453 41 1 0 1.159345 9.369354 10.532502 42 1 0 4.572493 8.561982 5.106713 43 1 0 4.826693 6.865689 5.591180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317020 0.000000 3 F 5.684765 5.452607 0.000000 4 O 2.811264 4.928112 4.248015 0.000000 5 H 2.810360 4.572119 4.580975 0.966874 0.000000 6 N 6.774681 5.072676 5.524015 4.158325 4.774631 7 N 6.440009 5.073474 3.527970 4.000240 4.686333 8 N 5.235228 5.227328 3.684359 2.864209 3.677815 9 N 2.617828 7.914185 4.770334 4.221184 4.229659 10 N 9.348515 15.099347 11.634976 11.738241 11.623781 11 C 7.190380 4.952485 4.741989 4.561549 5.182277 12 C 5.505185 5.212573 4.931686 3.016569 3.760294 13 C 4.165590 5.724705 3.012449 2.343989 3.201670 14 C 3.334227 4.910229 2.853987 1.417462 1.952296 15 C 4.632978 3.624729 2.370138 2.459636 2.572480 16 C 5.205433 2.352418 3.637375 2.771962 2.587915 17 C 6.538761 1.348906 4.104403 4.158916 3.926954 18 C 7.285453 2.373092 3.642100 5.056848 4.923251 19 C 6.873344 3.610183 2.377513 4.864530 4.890145 20 C 5.646783 4.087209 1.369998 3.761730 3.918680 21 C 2.819991 5.913303 2.885422 2.401857 2.649424 22 C 1.788008 6.871005 4.198102 2.880871 2.958914 23 C 1.692493 8.729179 6.624013 4.452915 4.378562 24 C 2.566889 8.871274 6.092427 4.913804 4.860285 25 C 3.990378 10.140142 7.098832 6.368007 6.289781 26 C 4.671099 11.237972 8.448707 7.309573 7.205984 27 C 6.049567 12.445691 9.470201 8.650852 8.538064 28 C 6.765060 12.669543 9.339578 9.152175 9.049695 29 C 6.320538 11.711811 8.140570 8.425347 8.344801 30 C 5.016104 10.424223 6.934698 7.043292 6.977760 31 C 8.183583 13.997024 10.583399 10.572407 10.462608 32 H 8.234351 5.166056 5.290461 5.572910 6.131908 33 H 4.949213 5.644339 5.548426 2.716358 3.448079 34 H 4.889835 2.569417 4.530050 2.406182 2.088333 35 H 8.317054 2.598402 4.548762 6.102608 5.916651 36 H 3.769062 6.177096 2.221541 3.379975 3.599318 37 H 2.424647 9.527718 7.690938 5.228119 5.119563 38 H 4.369608 11.251619 8.819764 7.141741 7.031836 39 H 6.732096 13.311027 10.492721 9.430864 9.306384 40 H 7.160430 12.073978 8.283948 9.062783 8.991093 41 H 4.975808 9.730243 6.002043 6.618401 6.579075 42 H 4.808198 6.182638 2.383215 3.301157 4.070292 43 H 3.747141 6.599166 3.932516 2.496011 3.432153 6 7 8 9 10 6 N 0.000000 7 N 2.275993 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968897 6.872357 5.993557 0.000000 10 N 15.512462 14.277224 13.467561 7.608861 0.000000 11 C 1.360840 1.324862 2.083268 7.946322 15.444421 12 C 1.321675 2.218768 1.350905 6.770782 14.275193 13 C 3.600556 2.435536 1.442498 4.621207 12.036447 14 C 4.293335 3.356624 2.474109 3.783204 11.383359 15 C 4.276390 3.156046 2.851789 4.755864 12.216248 16 C 4.095117 3.623140 3.387230 5.753344 13.179436 17 C 4.659819 4.142571 4.315356 6.864415 14.109475 18 C 5.356932 4.312524 4.793787 7.139729 14.152505 19 C 5.453027 3.890406 4.394650 6.364604 13.276680 20 C 4.955043 3.288274 3.462411 5.171060 12.311089 21 C 5.730415 4.561980 3.761390 2.383150 9.943174 22 C 6.698027 5.782059 4.811688 1.343343 8.906184 23 C 8.410204 7.893756 6.739954 2.313076 7.761365 24 C 8.819343 7.943730 6.939309 1.344158 6.858584 25 C 10.235085 9.241993 8.295292 2.435745 5.393203 26 C 11.220667 10.394624 9.362773 3.716963 4.833588 27 C 12.539861 11.615878 10.631279 4.858501 3.511841 28 C 12.962484 11.815960 10.953375 5.063688 2.593563 29 C 12.125367 10.820274 10.061249 4.216686 3.514935 30 C 10.758468 9.502575 8.714145 2.832863 4.835429 31 C 14.361392 13.161726 12.330465 6.457102 1.168728 32 H 2.150301 2.099030 3.125234 8.883608 16.348585 33 H 2.153097 3.243838 2.133855 6.579467 13.984964 34 H 3.943069 4.039640 3.535080 5.919489 13.359169 35 H 6.117804 5.167979 5.774891 8.115199 14.945763 36 H 6.245168 4.725693 4.194245 2.555706 9.744149 37 H 9.127496 8.787480 7.577244 3.348772 7.688364 38 H 11.053311 10.440362 9.317820 4.071789 5.635256 39 H 13.330670 12.512653 11.477565 5.822304 3.491327 40 H 12.634109 11.178767 10.529004 4.856654 3.495871 41 H 10.175223 8.771894 8.093744 2.468726 5.655922 42 H 4.224260 2.508428 2.055397 4.695842 11.870009 43 H 4.011379 3.253945 2.081228 4.502694 11.729097 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524028 0.000000 14 C 4.262611 3.237332 1.550259 0.000000 15 C 3.965133 3.618394 2.530026 1.561697 0.000000 16 C 3.992653 3.688971 3.518484 2.559827 1.396083 17 C 4.335003 4.606284 4.641044 3.832636 2.401354 18 C 4.687881 5.369458 5.026159 4.366353 2.807340 19 C 4.622417 5.280193 4.363597 3.843123 2.408209 20 C 4.265409 4.485911 3.127942 2.578844 1.394509 21 C 5.615308 4.630266 2.493315 1.476392 2.479802 22 C 6.768762 5.491843 3.513025 2.568271 3.708172 23 C 8.749737 7.125413 5.525216 4.733682 5.963914 24 C 8.948970 7.562820 5.594435 4.792386 5.882957 25 C 10.303831 8.981852 6.910285 6.158034 7.163579 26 C 11.402388 9.935498 8.008734 7.287965 8.372402 27 C 12.667668 11.259391 9.248615 8.550101 9.576248 28 C 12.946302 11.718149 9.534284 8.844980 9.740279 29 C 11.995124 10.927309 8.636767 7.944599 8.727339 30 C 10.654757 9.560101 7.298012 6.571589 7.392315 31 C 14.314415 13.121109 10.903549 10.235997 11.093745 32 H 1.081291 3.130043 4.453063 5.211044 4.702860 33 H 3.147852 1.080252 2.851333 3.360666 4.044293 34 H 4.201764 3.469524 3.747217 2.775237 2.170683 35 H 5.404262 6.285448 6.088761 5.453270 3.893180 36 H 5.899871 5.255319 2.941610 2.194209 2.701512 37 H 9.575049 7.837595 6.425849 5.680929 6.930662 38 H 11.362864 9.752802 8.029624 7.323033 8.495751 39 H 13.528772 12.035002 10.117306 9.434599 10.506583 40 H 12.396241 11.480985 9.110018 8.445783 9.103363 41 H 9.961447 9.032698 6.688837 5.966083 6.654638 42 H 3.759041 3.344805 1.088488 2.182875 2.840648 43 H 4.132721 2.788098 1.093084 2.155797 3.467249 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396894 0.000000 19 C 2.773077 2.374918 1.377184 0.000000 20 C 2.398231 2.738337 2.392043 1.367948 0.000000 21 C 3.617743 4.777943 5.096693 4.353735 3.049292 22 C 4.638997 5.857571 6.296977 5.639295 4.383259 23 C 6.644438 7.911688 8.529338 8.003156 6.783007 24 C 6.751967 7.921396 8.320554 7.631946 6.438129 25 C 8.072351 9.171500 9.461808 8.704498 7.566024 26 C 9.200026 10.342019 10.724936 10.027426 8.875571 27 C 10.438794 11.530167 11.830013 11.083459 9.973602 28 C 10.687790 11.683881 11.821202 10.984300 9.946174 29 C 9.739014 10.666210 10.691760 9.794009 8.800298 30 C 8.402486 9.374854 9.461913 8.589131 7.541056 31 C 12.051210 13.008289 13.089583 12.228603 11.232749 32 H 4.628326 4.669565 4.842169 4.873005 4.790847 33 H 4.056169 5.132880 6.053297 6.005820 5.110241 34 H 1.083184 2.135592 3.403361 3.854942 3.394648 35 H 3.404012 2.145752 1.088665 2.174771 3.394906 36 H 3.991128 4.935207 4.951477 3.985560 2.737097 37 H 7.514953 8.794584 9.489355 9.025125 7.815015 38 H 9.227240 10.431477 10.945942 10.335938 9.151023 39 H 11.321655 12.440183 12.799627 12.090513 10.967944 40 H 10.157461 10.990509 10.882070 9.924422 9.015568 41 H 7.726565 8.624834 8.600936 7.666594 6.661940 42 H 4.037587 4.978982 5.064623 4.152219 2.931258 43 H 4.372863 5.591407 6.075863 5.433905 4.162793 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798889 2.434647 0.000000 24 C 3.533157 2.227359 1.400844 0.000000 25 C 4.807978 3.603380 2.543061 1.465543 0.000000 26 C 6.024786 4.728414 3.003832 2.502827 1.402756 27 C 7.225219 5.986276 4.387793 3.771760 2.423171 28 C 7.427654 6.336769 5.208023 4.265039 2.799642 29 C 6.483689 5.552416 4.962182 3.755054 2.422985 30 C 5.117674 4.169300 3.791009 2.478528 1.403285 31 C 8.803918 7.746294 6.606949 5.689861 4.224475 32 H 6.529561 7.739117 9.784456 9.933862 11.267884 33 H 4.659455 5.272716 6.588024 7.203216 8.643207 34 H 3.915545 4.709907 6.424106 6.752603 8.133224 35 H 6.147218 7.324968 9.532033 9.294924 10.391426 36 H 1.084929 2.085202 4.465571 3.873459 4.929412 37 H 4.846113 3.498389 1.081554 2.234883 2.927564 38 H 6.199502 4.837189 2.690136 2.737115 2.165577 39 H 8.159281 6.874962 5.040925 4.648462 3.407332 40 H 6.969576 6.197235 5.910574 4.625164 3.407661 41 H 4.489838 3.781009 4.068844 2.669195 2.148484 42 H 2.686241 3.813786 5.962427 5.789385 6.977272 43 H 2.787529 3.419659 5.059328 5.276561 6.591046 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400442 13.648278 13.875402 12.878101 11.552367 33 H 9.481711 10.834120 11.410127 10.730098 9.363925 34 H 9.147814 10.438916 10.825110 9.988330 8.633391 35 H 11.659384 12.730311 12.672582 11.519784 10.331694 36 H 6.257177 7.332036 7.328099 6.235081 4.934657 37 H 2.862405 4.193167 5.249147 5.291002 4.307915 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084673 2.147699 41 H 3.396159 3.875610 3.399453 2.146708 1.084461 42 H 8.158076 9.311327 9.448901 8.453888 7.169853 43 H 7.569283 8.826899 9.221851 8.442424 7.120176 31 32 33 34 35 31 C 0.000000 32 H 15.229046 0.000000 33 H 12.823733 4.163156 0.000000 34 H 12.214094 4.922381 3.585659 0.000000 35 H 13.907355 5.374478 6.997592 4.275589 0.000000 36 H 8.642550 6.713142 5.455660 4.527990 5.948142 37 H 6.574706 10.627566 7.192548 7.189237 10.484215 38 H 4.578096 12.393399 9.193625 9.049623 11.905469 39 H 2.670584 14.529918 11.543108 11.254706 13.705708 40 H 2.673276 13.226853 11.370771 10.505844 11.655163 41 H 4.595085 10.810844 8.948402 8.070590 9.449414 42 H 10.768957 4.602862 3.836614 4.496088 6.088816 43 H 10.594086 5.163169 2.771109 4.401615 7.145980 36 37 38 39 40 36 H 0.000000 37 H 5.544271 0.000000 38 H 6.605149 2.180232 0.000000 39 H 8.332668 4.633552 2.455600 0.000000 40 H 6.563240 6.318690 4.960775 4.305085 0.000000 41 H 4.126646 4.796741 4.300154 4.960056 2.481348 42 H 2.723219 6.923210 8.308994 10.231403 8.815582 43 H 3.397911 5.867886 7.498861 9.631857 9.001771 41 42 43 41 H 0.000000 42 H 6.460697 0.000000 43 H 6.643376 1.782340 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): 0.3452727 0.0570149 0.0542866 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 2809.5637394579 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= 0.000005 -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 639. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2923 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1950. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2495 1731. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 5 cycles NFock= 5 Conv=0.46D-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 -0.000000337 0.000000258 0.000000667 2 9 0.000001945 -0.000001674 -0.000000635 3 9 0.000000788 -0.000000597 -0.000000471 4 8 0.000000553 -0.000000512 0.000000594 5 1 0.000000588 -0.000000536 0.000000362 6 7 0.000001711 -0.000001627 0.000001318 7 7 0.000001452 -0.000001286 0.000000694 8 7 0.000001068 -0.000001039 0.000000891 9 7 -0.000000627 0.000000611 -0.000000146 10 7 -0.000003017 0.000002758 -0.000001131 11 6 0.000001781 -0.000001682 0.000000981 12 6 0.000001314 -0.000001232 0.000001314 13 6 0.000000645 -0.000000636 0.000000768 14 6 0.000000584 -0.000000587 0.000000235 15 6 0.000001000 -0.000000895 -0.000000164 16 6 0.000001277 -0.000001143 -0.000000252 17 6 0.000001630 -0.000001404 -0.000000632 18 6 0.000001691 -0.000001406 -0.000001035 19 6 0.000001387 -0.000001207 -0.000000997 20 6 0.000001006 -0.000000857 -0.000000656 21 6 0.000000141 -0.000000132 0.000000021 22 6 -0.000000238 0.000000174 0.000000154 23 6 -0.000000873 0.000000754 0.000000469 24 6 -0.000000988 0.000000857 0.000000015 25 6 -0.000001409 0.000001281 -0.000000212 26 6 -0.000001780 0.000001575 -0.000000010 27 6 -0.000002208 0.000001987 -0.000000199 28 6 -0.000002241 0.000002025 -0.000000701 29 6 -0.000001874 0.000001739 -0.000000906 30 6 -0.000001448 0.000001318 -0.000000704 31 6 -0.000002664 0.000002428 -0.000000960 32 1 0.000002115 -0.000001943 0.000000867 33 1 0.000001085 -0.000001061 0.000001555 34 1 0.000001243 -0.000001123 0.000000100 35 1 0.000001959 -0.000001666 -0.000001370 36 1 0.000000127 -0.000000070 -0.000000335 37 1 -0.000001105 0.000000952 0.000000707 38 1 -0.000001766 0.000001551 0.000000392 39 1 -0.000002492 0.000002220 -0.000000045 40 1 -0.000001899 0.000001765 -0.000001299 41 1 -0.000001167 0.000001093 -0.000000859 42 1 0.000000623 -0.000000587 0.000000504 43 1 0.000000420 -0.000000446 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003017 RMS 0.000001232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000018 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 17 18 36 DE= -3.64D-12 DEPred=-5.95D-12 R= 6.11D-01 Trust test= 6.11D-01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00187 0.00416 0.00627 0.00960 0.01134 Eigenvalues --- 0.01272 0.01531 0.01570 0.01649 0.01799 Eigenvalues --- 0.01811 0.01830 0.02000 0.02041 0.02047 Eigenvalues --- 0.02092 0.02119 0.02127 0.02141 0.02169 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02228 Eigenvalues --- 0.02262 0.02297 0.02314 0.02444 0.02469 Eigenvalues --- 0.02492 0.03253 0.03801 0.04602 0.05212 Eigenvalues --- 0.05536 0.06491 0.06822 0.07058 0.07308 Eigenvalues --- 0.08433 0.08529 0.09221 0.12691 0.13722 Eigenvalues --- 0.14989 0.15740 0.15882 0.15964 0.15995 Eigenvalues --- 0.16003 0.16006 0.16010 0.16034 0.16204 Eigenvalues --- 0.16274 0.17621 0.20310 0.21394 0.22087 Eigenvalues --- 0.22928 0.23082 0.23423 0.23617 0.23843 Eigenvalues --- 0.23988 0.24323 0.24675 0.24876 0.24993 Eigenvalues --- 0.25025 0.25271 0.25413 0.25918 0.26082 Eigenvalues --- 0.26346 0.30755 0.32101 0.33286 0.34158 Eigenvalues --- 0.34234 0.34716 0.34866 0.35046 0.35087 Eigenvalues --- 0.35145 0.35193 0.35287 0.35500 0.35633 Eigenvalues --- 0.35806 0.36204 0.36626 0.37794 0.39515 Eigenvalues --- 0.40258 0.41423 0.41644 0.41873 0.42312 Eigenvalues --- 0.43341 0.44017 0.44881 0.45094 0.45285 Eigenvalues --- 0.45890 0.46377 0.46698 0.46895 0.49037 Eigenvalues --- 0.49704 0.50995 0.51201 0.51584 0.52541 Eigenvalues --- 0.53236 0.54323 0.54895 0.55428 0.56057 Eigenvalues --- 0.59018 0.65538 1.22440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.44194147D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87084236D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37885 -0.00000 0.00000 -0.00000 -0.00000 3.37885 R2 3.19835 -0.00000 0.00000 -0.00000 -0.00000 3.19835 R3 2.54906 -0.00000 0.00000 -0.00000 -0.00000 2.54906 R4 2.58892 0.00000 0.00000 0.00000 0.00000 2.58892 R5 1.82713 -0.00000 0.00000 -0.00000 -0.00000 1.82713 R6 2.67861 -0.00000 0.00000 -0.00000 -0.00000 2.67861 R7 2.57162 -0.00000 0.00000 -0.00000 -0.00000 2.57162 R8 2.49760 -0.00000 0.00000 -0.00000 -0.00000 2.49760 R9 2.57338 -0.00000 0.00000 -0.00000 -0.00000 2.57338 R10 2.50363 0.00000 0.00000 0.00000 0.00000 2.50363 R11 2.55284 0.00000 0.00000 0.00000 0.00000 2.55284 R12 2.72593 0.00000 0.00000 0.00000 0.00000 2.72593 R13 2.53855 -0.00000 0.00000 -0.00000 -0.00000 2.53855 R14 2.54009 -0.00000 0.00000 -0.00000 -0.00000 2.54009 R15 2.20858 0.00000 0.00000 0.00000 0.00000 2.20858 R16 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 R17 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R18 2.92957 -0.00000 0.00000 -0.00000 -0.00000 2.92957 R19 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R20 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R21 2.95118 -0.00000 0.00000 -0.00000 -0.00000 2.95118 R22 2.78998 0.00000 0.00000 0.00000 0.00000 2.78998 R23 2.63821 0.00000 0.00000 0.00000 0.00000 2.63821 R24 2.63524 0.00000 0.00000 0.00000 0.00000 2.63524 R25 2.62379 0.00000 0.00000 0.00000 0.00000 2.62379 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.63975 0.00000 0.00000 0.00000 0.00000 2.63975 R28 2.60250 0.00000 0.00000 0.00000 0.00000 2.60250 R29 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R30 2.58505 -0.00000 0.00000 -0.00000 -0.00000 2.58505 R31 2.60971 -0.00000 0.00000 -0.00000 -0.00000 2.60971 R32 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R33 2.64721 -0.00000 0.00000 0.00000 0.00000 2.64721 R34 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R35 2.76947 -0.00000 0.00000 -0.00000 -0.00000 2.76947 R36 2.65083 -0.00000 0.00000 -0.00000 -0.00000 2.65083 R37 2.65182 -0.00000 0.00000 -0.00000 -0.00000 2.65182 R38 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R39 2.05086 -0.00000 0.00000 -0.00000 -0.00000 2.05086 R40 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65296 -0.00000 0.00000 -0.00000 -0.00000 2.65296 R43 2.69255 -0.00000 0.00000 -0.00000 -0.00000 2.69255 R44 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R45 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R46 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.54865 -0.00000 0.00000 -0.00000 -0.00000 1.54865 A2 1.89279 0.00000 0.00000 0.00000 0.00000 1.89279 A3 1.78250 -0.00000 0.00000 -0.00000 -0.00000 1.78250 A4 1.77461 -0.00000 0.00000 -0.00000 -0.00000 1.77460 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A7 2.25554 -0.00000 0.00000 -0.00000 -0.00000 2.25554 A8 1.95386 -0.00000 0.00000 -0.00000 -0.00000 1.95386 A9 2.02221 0.00000 0.00000 0.00000 0.00000 2.02221 A10 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A11 2.11423 -0.00000 0.00000 -0.00000 -0.00000 2.11423 A12 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A13 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A14 2.13530 -0.00000 0.00000 -0.00000 -0.00000 2.13530 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.88116 0.00000 0.00000 -0.00000 -0.00000 1.88116 A17 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A18 1.92698 0.00000 0.00000 0.00000 0.00000 1.92698 A19 1.88558 0.00000 0.00000 0.00000 0.00000 1.88558 A20 1.91237 -0.00000 0.00000 0.00000 0.00000 1.91237 A21 1.81950 0.00000 0.00000 0.00000 0.00000 1.81950 A22 1.94098 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A23 1.95788 0.00000 0.00000 0.00000 0.00000 1.95789 A24 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A25 1.93571 -0.00000 0.00000 0.00000 0.00000 1.93571 A26 1.90918 0.00000 0.00000 0.00000 0.00000 1.90918 A27 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A28 2.11818 0.00000 0.00000 0.00000 0.00000 2.11818 A29 2.06818 0.00000 0.00000 0.00000 0.00000 2.06819 A30 2.07994 -0.00000 0.00000 -0.00000 -0.00000 2.07994 A31 2.12417 -0.00000 0.00000 -0.00000 -0.00000 2.12417 A32 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A33 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A34 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A35 2.12725 0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.05536 -0.00000 0.00000 -0.00000 -0.00000 2.05536 A37 2.07439 -0.00000 0.00000 -0.00000 -0.00000 2.07439 A38 2.15259 0.00000 0.00000 0.00000 0.00000 2.15259 A39 2.11599 0.00000 0.00000 0.00000 0.00000 2.11599 A40 2.06013 -0.00000 0.00000 -0.00000 -0.00000 2.06013 A41 2.10376 0.00000 0.00000 0.00000 0.00000 2.10376 A42 2.11753 -0.00000 0.00000 -0.00000 -0.00000 2.11753 A43 2.23358 -0.00000 0.00000 -0.00000 -0.00000 2.23358 A44 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 A45 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A46 1.96646 0.00000 0.00000 0.00000 0.00000 1.96646 A47 2.18553 -0.00000 0.00000 -0.00000 -0.00000 2.18553 A48 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A49 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A50 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A51 2.23277 -0.00000 0.00000 0.00000 0.00000 2.23277 A52 2.00410 0.00000 0.00000 0.00000 0.00000 2.00410 A53 2.09685 -0.00000 0.00000 -0.00000 -0.00000 2.09685 A54 2.18222 0.00000 0.00000 -0.00000 -0.00000 2.18222 A55 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A56 2.08585 0.00000 0.00000 0.00000 0.00000 2.08585 A57 2.07667 0.00000 0.00000 0.00000 0.00000 2.07667 A58 2.10774 -0.00000 0.00000 -0.00000 -0.00000 2.10774 A59 2.10269 0.00000 0.00000 0.00000 0.00000 2.10269 A60 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 A61 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A63 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A64 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A65 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A66 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A67 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A70 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A71 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A72 2.10053 0.00000 0.00000 -0.00000 -0.00000 2.10053 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 -0.01429 0.00000 0.00000 -0.00000 -0.00000 -0.01429 D2 3.07080 0.00000 0.00000 0.00000 0.00000 3.07080 D3 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D4 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D5 -2.98066 0.00000 0.00000 0.00000 0.00000 -2.98066 D6 -0.93766 -0.00000 0.00000 -0.00000 -0.00000 -0.93766 D7 1.20682 -0.00000 0.00000 -0.00000 -0.00000 1.20682 D8 0.00363 -0.00000 0.00000 -0.00000 -0.00000 0.00363 D9 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D10 -0.01237 0.00000 0.00000 0.00000 0.00000 -0.01237 D11 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13307 D12 -0.01368 0.00000 0.00000 0.00000 0.00000 -0.01368 D13 -3.03048 0.00000 0.00000 0.00000 0.00000 -3.03048 D14 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D15 -3.12546 -0.00000 0.00000 -0.00000 -0.00000 -3.12546 D16 0.01734 -0.00000 0.00000 -0.00000 -0.00000 0.01734 D17 -3.12789 -0.00000 0.00000 0.00000 0.00000 -3.12789 D18 3.02010 -0.00000 0.00000 -0.00000 -0.00000 3.02010 D19 -0.12512 0.00000 0.00000 0.00000 0.00000 -0.12512 D20 1.72186 -0.00000 0.00000 -0.00000 -0.00000 1.72186 D21 -0.39540 0.00000 0.00000 0.00000 0.00000 -0.39540 D22 -2.47517 -0.00000 0.00000 0.00000 0.00000 -2.47517 D23 -1.26793 -0.00000 0.00000 -0.00000 -0.00000 -1.26793 D24 2.89801 0.00000 0.00000 0.00000 0.00000 2.89801 D25 0.81823 -0.00000 0.00000 -0.00000 -0.00000 0.81823 D26 0.01973 -0.00000 0.00000 -0.00000 -0.00000 0.01973 D27 -3.06743 -0.00000 0.00000 -0.00000 -0.00000 -3.06743 D28 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D29 3.13181 -0.00000 0.00000 -0.00000 -0.00000 3.13181 D30 1.18822 -0.00000 0.00000 -0.00000 -0.00000 1.18822 D31 -0.88393 0.00000 0.00000 -0.00000 -0.00000 -0.88393 D32 -2.98439 0.00000 0.00000 -0.00000 -0.00000 -2.98439 D33 -3.00461 -0.00000 0.00000 -0.00000 -0.00000 -3.00461 D34 1.20643 -0.00000 0.00000 -0.00000 -0.00000 1.20643 D35 -0.89403 -0.00000 0.00000 -0.00000 -0.00000 -0.89403 D36 -0.91365 -0.00000 0.00000 -0.00000 -0.00000 -0.91365 D37 -2.98580 0.00000 0.00000 -0.00000 -0.00000 -2.98580 D38 1.19692 0.00000 0.00000 -0.00000 -0.00000 1.19692 D39 -0.08733 -0.00000 0.00000 -0.00000 -0.00000 -0.08733 D40 -3.10458 -0.00000 0.00000 -0.00000 -0.00000 -3.10458 D41 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 D42 -1.11041 -0.00000 0.00000 -0.00000 -0.00000 -1.11041 D43 -2.25957 -0.00000 0.00000 -0.00000 -0.00000 -2.25957 D44 1.00637 -0.00000 0.00000 -0.00000 -0.00000 1.00637 D45 0.20979 0.00000 0.00000 0.00000 0.00000 0.20979 D46 -2.95503 0.00000 0.00000 0.00000 0.00000 -2.95503 D47 -1.81692 -0.00000 0.00000 0.00000 0.00000 -1.81692 D48 1.30144 -0.00000 0.00000 0.00000 0.00000 1.30144 D49 2.37212 -0.00000 0.00000 0.00000 0.00000 2.37212 D50 -0.79270 -0.00000 0.00000 0.00000 0.00000 -0.79270 D51 -3.03835 -0.00000 0.00000 -0.00000 -0.00000 -3.03835 D52 0.04213 0.00000 0.00000 0.00000 0.00000 0.04213 D53 -0.01756 -0.00000 0.00000 -0.00000 -0.00000 -0.01756 D54 3.06292 0.00000 0.00000 0.00000 0.00000 3.06292 D55 -0.00943 -0.00000 0.00000 -0.00000 -0.00000 -0.00943 D56 3.06862 0.00000 0.00000 0.00000 0.00000 3.06862 D57 -3.02821 -0.00000 0.00000 -0.00000 -0.00000 -3.02821 D58 0.04985 0.00000 0.00000 0.00000 0.00000 0.04985 D59 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D60 -0.03890 -0.00000 0.00000 -0.00000 -0.00000 -0.03890 D61 0.06295 -0.00000 0.00000 -0.00000 -0.00000 0.06295 D62 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D63 -3.12169 0.00000 0.00000 0.00000 0.00000 -3.12169 D64 0.06251 0.00000 0.00000 0.00000 0.00000 0.06251 D65 0.06275 0.00000 0.00000 0.00000 0.00000 0.06275 D66 -3.03623 0.00000 0.00000 0.00000 0.00000 -3.03623 D67 -0.03015 0.00000 0.00000 0.00000 0.00000 -0.03015 D68 3.06677 -0.00000 0.00000 -0.00000 -0.00000 3.06677 D69 3.05076 0.00000 0.00000 0.00000 0.00000 3.05076 D70 -0.02572 -0.00000 0.00000 -0.00000 -0.00000 -0.02572 D71 0.03574 -0.00000 0.00000 -0.00000 -0.00000 0.03574 D72 3.11584 0.00000 0.00000 0.00000 0.00000 3.11584 D73 -3.08303 -0.00000 0.00000 -0.00000 -0.00000 -3.08303 D74 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D75 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D76 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D77 -3.12598 -0.00000 0.00000 -0.00000 -0.00000 -3.12598 D78 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D79 -3.09251 0.00000 0.00000 0.00000 0.00000 -3.09251 D80 0.04654 0.00000 0.00000 0.00000 0.00000 0.04654 D81 0.05615 -0.00000 0.00000 0.00000 0.00000 0.05615 D82 -3.08799 -0.00000 0.00000 0.00000 0.00000 -3.08799 D83 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D84 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00428 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D88 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D89 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D90 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D91 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14034 -0.00000 0.00000 0.00000 0.00000 -3.14034 D93 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D94 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D102 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.738155D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.788 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6925 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3489 -DE/DX = 0.0 ! ! R4 R(3,20) 1.37 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9669 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4175 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3217 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3249 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3509 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4425 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3433 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3442 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1687 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0813 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5503 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0885 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0931 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5617 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4764 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3961 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3945 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3884 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3969 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3772 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0887 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3679 -DE/DX = 0.0 ! ! R31 R(21,22) 1.381 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0849 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4008 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4655 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4028 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4033 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0853 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4034 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0845 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4039 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4248 -DE/DX = 0.0 ! ! R44 R(29,30) 1.384 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0847 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0845 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7314 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.4489 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1296 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6774 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7547 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.5447 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2328 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.9482 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.864 -DE/DX = 0.0 ! ! A10 A(6,11,32) 122.9973 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1362 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5659 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0902 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3435 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.4716 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7823 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5617 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.408 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.036 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5706 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2496 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.2097 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1785 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.78 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.9078 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.3878 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7653 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.3626 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.4983 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.1719 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7062 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.031 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4861 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5869 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8827 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.7635 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.8536 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3346 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.2375 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.037 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.5363 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.3255 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9747 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0675 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9458 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6697 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2215 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.0274 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8137 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2551 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9284 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.8264 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1404 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.032 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5048 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5106 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9844 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7647 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.4754 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7592 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.802 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4023 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.7956 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.8787 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9892 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.132 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8174 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.7534 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4291 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7527 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.8955 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3518 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9651 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0068 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.819 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.9438 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.2917 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7371 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.779 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7242 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.1455 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2078 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6289 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7086 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5117 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7835 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.6338 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.357 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0757 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9933 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2147 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.0389 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.1691 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.6551 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.6545 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.8168 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6469 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0435 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.8812 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1303 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.7505 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9259 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4393 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0799 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.6455 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -170.993 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1514 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.1232 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.2243 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3485 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.0739 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5786 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.0039 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.8791 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.2535 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.6217 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.464 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.6608 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 12.02 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.311 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.1018 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5671 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.9125 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.4186 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.0847 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.414 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0063 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4925 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5405 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8192 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.5034 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.8563 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.7998 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.229 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.6069 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.8223 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.8599 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.5817 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.5954 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.9631 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7277 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.7127 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7955 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.4738 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.048 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.5243 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6448 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1685 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2875 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9018 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1052 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5091 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.1878 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.6663 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.217 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.9289 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9497 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2455 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0948 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6094 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9524 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0583 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0945 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9161 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0389 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9284 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6702 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2193 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0186 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9438 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8716 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0537 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0188 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9776 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.944 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0524 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0385 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9724 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9652 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184970 5.354838 7.777431 2 9 0 0.038814 7.364654 1.077174 3 9 0 2.835335 10.169032 4.824955 4 8 0 2.573642 5.935294 5.054342 5 1 0 1.623310 5.757210 5.053324 6 7 0 4.937336 6.173817 1.641467 7 7 0 4.792275 8.217951 2.631728 8 7 0 4.642555 7.222740 3.549094 9 7 0 1.778247 7.734839 8.788962 10 7 0 0.069399 9.103469 16.076036 11 6 0 4.969243 7.528338 1.514421 12 6 0 4.719699 6.021366 2.936155 13 6 0 4.285587 7.530101 4.912510 14 6 0 2.767517 7.335507 5.159291 15 6 0 1.975958 8.100110 4.051269 16 6 0 1.293650 7.382838 3.066879 17 6 0 0.697987 8.071113 2.018426 18 6 0 0.722045 9.465774 1.943231 19 6 0 1.426066 10.148320 2.910249 20 6 0 2.051574 9.487419 3.931636 21 6 0 2.378627 7.854127 6.485765 22 6 0 2.094116 7.134401 7.629534 23 6 0 1.811322 5.509994 9.420856 24 6 0 1.630212 6.849322 9.789315 25 6 0 1.296179 7.312777 11.138925 26 6 0 1.192192 6.419898 12.215809 27 6 0 0.876711 6.874663 13.484956 28 6 0 0.658472 8.244066 13.700960 29 6 0 0.761312 9.146095 12.630139 30 6 0 1.077232 8.680185 11.365784 31 6 0 0.334771 8.716557 15.005615 32 1 0 5.137013 8.027421 0.569985 33 1 0 4.615010 5.090385 3.473981 34 1 0 1.263941 6.300064 3.069061 35 1 0 0.155971 9.959245 1.155045 36 1 0 2.324038 8.931866 6.597873 37 1 0 1.729755 4.631515 10.046460 38 1 0 1.362828 5.358232 12.068998 39 1 0 0.798973 6.179329 14.313511 40 1 0 0.592584 10.204101 12.799453 41 1 0 1.159345 9.369354 10.532502 42 1 0 4.572493 8.561982 5.106713 43 1 0 4.826693 6.865689 5.591180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317020 0.000000 3 F 5.684765 5.452607 0.000000 4 O 2.811264 4.928112 4.248015 0.000000 5 H 2.810360 4.572119 4.580975 0.966874 0.000000 6 N 6.774681 5.072676 5.524015 4.158325 4.774631 7 N 6.440009 5.073474 3.527970 4.000240 4.686333 8 N 5.235228 5.227328 3.684359 2.864209 3.677815 9 N 2.617828 7.914185 4.770334 4.221184 4.229659 10 N 9.348515 15.099347 11.634976 11.738241 11.623781 11 C 7.190380 4.952485 4.741989 4.561549 5.182277 12 C 5.505185 5.212573 4.931686 3.016569 3.760294 13 C 4.165590 5.724705 3.012449 2.343989 3.201670 14 C 3.334227 4.910229 2.853987 1.417462 1.952296 15 C 4.632978 3.624729 2.370138 2.459636 2.572480 16 C 5.205433 2.352418 3.637375 2.771962 2.587915 17 C 6.538761 1.348906 4.104403 4.158916 3.926954 18 C 7.285453 2.373092 3.642100 5.056848 4.923251 19 C 6.873344 3.610183 2.377513 4.864530 4.890145 20 C 5.646783 4.087209 1.369998 3.761730 3.918680 21 C 2.819991 5.913303 2.885422 2.401857 2.649424 22 C 1.788008 6.871005 4.198102 2.880871 2.958914 23 C 1.692493 8.729179 6.624013 4.452915 4.378562 24 C 2.566889 8.871274 6.092427 4.913804 4.860285 25 C 3.990378 10.140142 7.098832 6.368007 6.289781 26 C 4.671099 11.237972 8.448707 7.309573 7.205984 27 C 6.049567 12.445691 9.470201 8.650852 8.538064 28 C 6.765060 12.669543 9.339578 9.152175 9.049695 29 C 6.320538 11.711811 8.140570 8.425347 8.344801 30 C 5.016104 10.424223 6.934698 7.043292 6.977760 31 C 8.183583 13.997024 10.583399 10.572407 10.462608 32 H 8.234351 5.166056 5.290461 5.572910 6.131908 33 H 4.949213 5.644339 5.548426 2.716358 3.448079 34 H 4.889835 2.569417 4.530050 2.406182 2.088333 35 H 8.317054 2.598402 4.548762 6.102608 5.916651 36 H 3.769062 6.177096 2.221541 3.379975 3.599318 37 H 2.424647 9.527718 7.690938 5.228119 5.119563 38 H 4.369608 11.251619 8.819764 7.141741 7.031836 39 H 6.732096 13.311027 10.492721 9.430864 9.306384 40 H 7.160430 12.073978 8.283948 9.062783 8.991093 41 H 4.975808 9.730243 6.002043 6.618401 6.579075 42 H 4.808198 6.182638 2.383215 3.301157 4.070292 43 H 3.747141 6.599166 3.932516 2.496011 3.432153 6 7 8 9 10 6 N 0.000000 7 N 2.275993 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968897 6.872357 5.993557 0.000000 10 N 15.512462 14.277224 13.467561 7.608861 0.000000 11 C 1.360840 1.324862 2.083268 7.946322 15.444421 12 C 1.321675 2.218768 1.350905 6.770782 14.275193 13 C 3.600556 2.435536 1.442498 4.621207 12.036447 14 C 4.293335 3.356624 2.474109 3.783204 11.383359 15 C 4.276390 3.156046 2.851789 4.755864 12.216248 16 C 4.095117 3.623140 3.387230 5.753344 13.179436 17 C 4.659819 4.142571 4.315356 6.864415 14.109475 18 C 5.356932 4.312524 4.793787 7.139729 14.152505 19 C 5.453027 3.890406 4.394650 6.364604 13.276680 20 C 4.955043 3.288274 3.462411 5.171060 12.311089 21 C 5.730415 4.561980 3.761390 2.383150 9.943174 22 C 6.698027 5.782059 4.811688 1.343343 8.906184 23 C 8.410204 7.893756 6.739954 2.313076 7.761365 24 C 8.819343 7.943730 6.939309 1.344158 6.858584 25 C 10.235085 9.241993 8.295292 2.435745 5.393203 26 C 11.220667 10.394624 9.362773 3.716963 4.833588 27 C 12.539861 11.615878 10.631279 4.858501 3.511841 28 C 12.962484 11.815960 10.953375 5.063688 2.593563 29 C 12.125367 10.820274 10.061249 4.216686 3.514935 30 C 10.758468 9.502575 8.714145 2.832863 4.835429 31 C 14.361392 13.161726 12.330465 6.457102 1.168728 32 H 2.150301 2.099030 3.125234 8.883608 16.348585 33 H 2.153097 3.243838 2.133855 6.579467 13.984964 34 H 3.943069 4.039640 3.535080 5.919489 13.359169 35 H 6.117804 5.167979 5.774891 8.115199 14.945763 36 H 6.245168 4.725693 4.194245 2.555706 9.744149 37 H 9.127496 8.787480 7.577244 3.348772 7.688364 38 H 11.053311 10.440362 9.317820 4.071789 5.635256 39 H 13.330670 12.512653 11.477565 5.822304 3.491327 40 H 12.634109 11.178767 10.529004 4.856654 3.495871 41 H 10.175223 8.771894 8.093744 2.468726 5.655922 42 H 4.224260 2.508428 2.055397 4.695842 11.870009 43 H 4.011379 3.253945 2.081228 4.502694 11.729097 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524028 0.000000 14 C 4.262611 3.237332 1.550259 0.000000 15 C 3.965133 3.618394 2.530026 1.561697 0.000000 16 C 3.992653 3.688971 3.518484 2.559827 1.396083 17 C 4.335003 4.606284 4.641044 3.832636 2.401354 18 C 4.687881 5.369458 5.026159 4.366353 2.807340 19 C 4.622417 5.280193 4.363597 3.843123 2.408209 20 C 4.265409 4.485911 3.127942 2.578844 1.394509 21 C 5.615308 4.630266 2.493315 1.476392 2.479802 22 C 6.768762 5.491843 3.513025 2.568271 3.708172 23 C 8.749737 7.125413 5.525216 4.733682 5.963914 24 C 8.948970 7.562820 5.594435 4.792386 5.882957 25 C 10.303831 8.981852 6.910285 6.158034 7.163579 26 C 11.402388 9.935498 8.008734 7.287965 8.372402 27 C 12.667668 11.259391 9.248615 8.550101 9.576248 28 C 12.946302 11.718149 9.534284 8.844980 9.740279 29 C 11.995124 10.927309 8.636767 7.944599 8.727339 30 C 10.654757 9.560101 7.298012 6.571589 7.392315 31 C 14.314415 13.121109 10.903549 10.235997 11.093745 32 H 1.081291 3.130043 4.453063 5.211044 4.702860 33 H 3.147852 1.080252 2.851333 3.360666 4.044293 34 H 4.201764 3.469524 3.747217 2.775237 2.170683 35 H 5.404262 6.285448 6.088761 5.453270 3.893180 36 H 5.899871 5.255319 2.941610 2.194209 2.701512 37 H 9.575049 7.837595 6.425849 5.680929 6.930662 38 H 11.362864 9.752802 8.029624 7.323033 8.495751 39 H 13.528772 12.035002 10.117306 9.434599 10.506583 40 H 12.396241 11.480985 9.110018 8.445783 9.103363 41 H 9.961447 9.032698 6.688837 5.966083 6.654638 42 H 3.759041 3.344805 1.088488 2.182875 2.840648 43 H 4.132721 2.788098 1.093084 2.155797 3.467249 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396894 0.000000 19 C 2.773077 2.374918 1.377184 0.000000 20 C 2.398231 2.738337 2.392043 1.367948 0.000000 21 C 3.617743 4.777943 5.096693 4.353735 3.049292 22 C 4.638997 5.857571 6.296977 5.639295 4.383259 23 C 6.644438 7.911688 8.529338 8.003156 6.783007 24 C 6.751967 7.921396 8.320554 7.631946 6.438129 25 C 8.072351 9.171500 9.461808 8.704498 7.566024 26 C 9.200026 10.342019 10.724936 10.027426 8.875571 27 C 10.438794 11.530167 11.830013 11.083459 9.973602 28 C 10.687790 11.683881 11.821202 10.984300 9.946174 29 C 9.739014 10.666210 10.691760 9.794009 8.800298 30 C 8.402486 9.374854 9.461913 8.589131 7.541056 31 C 12.051210 13.008289 13.089583 12.228603 11.232749 32 H 4.628326 4.669565 4.842169 4.873005 4.790847 33 H 4.056169 5.132880 6.053297 6.005820 5.110241 34 H 1.083184 2.135592 3.403361 3.854942 3.394648 35 H 3.404012 2.145752 1.088665 2.174771 3.394906 36 H 3.991128 4.935207 4.951477 3.985560 2.737097 37 H 7.514953 8.794584 9.489355 9.025125 7.815015 38 H 9.227240 10.431477 10.945942 10.335938 9.151023 39 H 11.321655 12.440183 12.799627 12.090513 10.967944 40 H 10.157461 10.990509 10.882070 9.924422 9.015568 41 H 7.726565 8.624834 8.600936 7.666594 6.661940 42 H 4.037587 4.978982 5.064623 4.152219 2.931258 43 H 4.372863 5.591407 6.075863 5.433905 4.162793 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798889 2.434647 0.000000 24 C 3.533157 2.227359 1.400844 0.000000 25 C 4.807978 3.603380 2.543061 1.465543 0.000000 26 C 6.024786 4.728414 3.003832 2.502827 1.402756 27 C 7.225219 5.986276 4.387793 3.771760 2.423171 28 C 7.427654 6.336769 5.208023 4.265039 2.799642 29 C 6.483689 5.552416 4.962182 3.755054 2.422985 30 C 5.117674 4.169300 3.791009 2.478528 1.403285 31 C 8.803918 7.746294 6.606949 5.689861 4.224475 32 H 6.529561 7.739117 9.784456 9.933862 11.267884 33 H 4.659455 5.272716 6.588024 7.203216 8.643207 34 H 3.915545 4.709907 6.424106 6.752603 8.133224 35 H 6.147218 7.324968 9.532033 9.294924 10.391426 36 H 1.084929 2.085202 4.465571 3.873459 4.929412 37 H 4.846113 3.498389 1.081554 2.234883 2.927564 38 H 6.199502 4.837189 2.690136 2.737115 2.165577 39 H 8.159281 6.874962 5.040925 4.648462 3.407332 40 H 6.969576 6.197235 5.910574 4.625164 3.407661 41 H 4.489838 3.781009 4.068844 2.669195 2.148484 42 H 2.686241 3.813786 5.962427 5.789385 6.977272 43 H 2.787529 3.419659 5.059328 5.276561 6.591046 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400442 13.648278 13.875402 12.878101 11.552367 33 H 9.481711 10.834120 11.410127 10.730098 9.363925 34 H 9.147814 10.438916 10.825110 9.988330 8.633391 35 H 11.659384 12.730311 12.672582 11.519784 10.331694 36 H 6.257177 7.332036 7.328099 6.235081 4.934657 37 H 2.862405 4.193167 5.249147 5.291002 4.307915 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084673 2.147699 41 H 3.396159 3.875610 3.399453 2.146708 1.084461 42 H 8.158076 9.311327 9.448901 8.453888 7.169853 43 H 7.569283 8.826899 9.221851 8.442424 7.120176 31 32 33 34 35 31 C 0.000000 32 H 15.229046 0.000000 33 H 12.823733 4.163156 0.000000 34 H 12.214094 4.922381 3.585659 0.000000 35 H 13.907355 5.374478 6.997592 4.275589 0.000000 36 H 8.642550 6.713142 5.455660 4.527990 5.948142 37 H 6.574706 10.627566 7.192548 7.189237 10.484215 38 H 4.578096 12.393399 9.193625 9.049623 11.905469 39 H 2.670584 14.529918 11.543108 11.254706 13.705708 40 H 2.673276 13.226853 11.370771 10.505844 11.655163 41 H 4.595085 10.810844 8.948402 8.070590 9.449414 42 H 10.768957 4.602862 3.836614 4.496088 6.088816 43 H 10.594086 5.163169 2.771109 4.401615 7.145980 36 37 38 39 40 36 H 0.000000 37 H 5.544271 0.000000 38 H 6.605149 2.180232 0.000000 39 H 8.332668 4.633552 2.455600 0.000000 40 H 6.563240 6.318690 4.960775 4.305085 0.000000 41 H 4.126646 4.796741 4.300154 4.960056 2.481348 42 H 2.723219 6.923210 8.308994 10.231403 8.815582 43 H 3.397911 5.867886 7.498861 9.631857 9.001771 41 42 43 41 H 0.000000 42 H 6.460697 0.000000 43 H 6.643376 1.782340 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): 0.3452727 0.0570149 0.0542866 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60731 -24.53029 -24.52820 -19.02989 -14.28517 Alpha occ. eigenvalues -- -14.21998 -14.21910 -14.20127 -14.18816 -10.17643 Alpha occ. eigenvalues -- -10.15936 -10.15305 -10.14644 -10.14039 -10.13288 Alpha occ. eigenvalues -- -10.13080 -10.12941 -10.12266 -10.11709 -10.11629 Alpha occ. eigenvalues -- -10.11068 -10.10997 -10.10080 -10.10060 -10.09954 Alpha occ. eigenvalues -- -10.09684 -10.09140 -10.08041 -10.07623 -10.05994 Alpha occ. eigenvalues -- -7.96040 -5.87177 -5.86764 -5.86414 -1.20314 Alpha occ. eigenvalues -- -1.19616 -1.05175 -1.04189 -0.95983 -0.88001 Alpha occ. eigenvalues -- -0.87749 -0.85248 -0.83904 -0.81694 -0.80059 Alpha occ. eigenvalues -- -0.79878 -0.77500 -0.74367 -0.74175 -0.71764 Alpha occ. eigenvalues -- -0.71067 -0.68568 -0.64004 -0.62764 -0.60236 Alpha occ. eigenvalues -- -0.59717 -0.58362 -0.57831 -0.56815 -0.55887 Alpha occ. eigenvalues -- -0.54582 -0.53460 -0.51597 -0.51059 -0.50058 Alpha occ. eigenvalues -- -0.49265 -0.47998 -0.46871 -0.46320 -0.45962 Alpha occ. eigenvalues -- -0.44657 -0.43513 -0.42778 -0.42593 -0.42079 Alpha occ. eigenvalues -- -0.41815 -0.41064 -0.40799 -0.40254 -0.39789 Alpha occ. eigenvalues -- -0.39201 -0.39140 -0.38732 -0.38322 -0.38067 Alpha occ. eigenvalues -- -0.37270 -0.35671 -0.35332 -0.34156 -0.33934 Alpha occ. eigenvalues -- -0.33693 -0.33445 -0.32709 -0.31963 -0.31250 Alpha occ. eigenvalues -- -0.30435 -0.30059 -0.29525 -0.28581 -0.27586 Alpha occ. eigenvalues -- -0.27220 -0.26123 -0.25163 -0.24905 -0.24143 Alpha occ. eigenvalues -- -0.23920 -0.21518 -0.17998 Alpha virt. eigenvalues -- -0.16954 -0.09923 -0.05437 -0.04326 -0.03124 Alpha virt. eigenvalues -- -0.02486 -0.01681 -0.01553 -0.00208 0.00423 Alpha virt. eigenvalues -- 0.01926 0.04541 0.06722 0.06872 0.08191 Alpha virt. eigenvalues -- 0.08606 0.10092 0.10291 0.10753 0.11733 Alpha virt. eigenvalues -- 0.12851 0.13056 0.13136 0.13424 0.14015 Alpha virt. eigenvalues -- 0.14796 0.15291 0.15685 0.16430 0.16638 Alpha virt. eigenvalues -- 0.17655 0.18072 0.19003 0.19566 0.20178 Alpha virt. eigenvalues -- 0.21239 0.21509 0.22973 0.23537 0.23893 Alpha virt. eigenvalues -- 0.25018 0.27079 0.27469 0.28041 0.28393 Alpha virt. eigenvalues -- 0.30658 0.30977 0.32181 0.33452 0.34142 Alpha virt. eigenvalues -- 0.34957 0.36150 0.36739 0.37799 0.38577 Alpha virt. eigenvalues -- 0.38889 0.40026 0.42565 0.43915 0.44896 Alpha virt. eigenvalues -- 0.45898 0.47077 0.47691 0.48327 0.48723 Alpha virt. eigenvalues -- 0.49156 0.50193 0.50844 0.51685 0.51956 Alpha virt. eigenvalues -- 0.52495 0.53021 0.53064 0.53486 0.54223 Alpha virt. eigenvalues -- 0.54521 0.54910 0.55447 0.56301 0.56376 Alpha virt. eigenvalues -- 0.57090 0.57591 0.57820 0.58353 0.58745 Alpha virt. eigenvalues -- 0.59299 0.59620 0.60082 0.60508 0.60956 Alpha virt. eigenvalues -- 0.62093 0.62563 0.63063 0.64072 0.64326 Alpha virt. eigenvalues -- 0.64591 0.64726 0.65264 0.65512 0.65879 Alpha virt. eigenvalues -- 0.68867 0.69110 0.69326 0.69703 0.70743 Alpha virt. eigenvalues -- 0.70953 0.71145 0.72154 0.73195 0.74099 Alpha virt. eigenvalues -- 0.74459 0.75015 0.75357 0.75862 0.76315 Alpha virt. eigenvalues -- 0.76749 0.77195 0.77623 0.77937 0.79089 Alpha virt. eigenvalues -- 0.79797 0.80503 0.81071 0.81408 0.82287 Alpha virt. eigenvalues -- 0.82678 0.82800 0.83640 0.83998 0.84489 Alpha virt. eigenvalues -- 0.84900 0.85652 0.86278 0.86475 0.86868 Alpha virt. eigenvalues -- 0.87479 0.88533 0.88998 0.89580 0.90821 Alpha virt. eigenvalues -- 0.91192 0.91681 0.92504 0.93762 0.95108 Alpha virt. eigenvalues -- 0.96683 0.97003 0.98207 0.98939 1.00347 Alpha virt. eigenvalues -- 1.00898 1.01881 1.03256 1.04339 1.05669 Alpha virt. eigenvalues -- 1.06742 1.08396 1.09644 1.10100 1.12046 Alpha virt. eigenvalues -- 1.12798 1.14194 1.15015 1.15940 1.16819 Alpha virt. eigenvalues -- 1.18236 1.19245 1.19584 1.20490 1.21200 Alpha virt. eigenvalues -- 1.21561 1.22721 1.23203 1.24011 1.25648 Alpha virt. eigenvalues -- 1.26779 1.27148 1.27670 1.28191 1.29600 Alpha virt. eigenvalues -- 1.30065 1.31682 1.32363 1.32840 1.33045 Alpha virt. eigenvalues -- 1.33107 1.33509 1.35294 1.35583 1.36035 Alpha virt. eigenvalues -- 1.36485 1.37548 1.38949 1.39600 1.39880 Alpha virt. eigenvalues -- 1.40845 1.43088 1.43867 1.44581 1.45158 Alpha virt. eigenvalues -- 1.46665 1.46937 1.47517 1.48804 1.49504 Alpha virt. eigenvalues -- 1.50296 1.51491 1.53061 1.53615 1.55532 Alpha virt. eigenvalues -- 1.56451 1.58059 1.60700 1.61322 1.63318 Alpha virt. eigenvalues -- 1.65674 1.66875 1.67908 1.68004 1.71038 Alpha virt. eigenvalues -- 1.71383 1.72286 1.73936 1.74497 1.74740 Alpha virt. eigenvalues -- 1.75378 1.76735 1.77402 1.78113 1.78977 Alpha virt. eigenvalues -- 1.79380 1.80788 1.81446 1.82248 1.82972 Alpha virt. eigenvalues -- 1.83512 1.85284 1.85459 1.85788 1.86664 Alpha virt. eigenvalues -- 1.87461 1.87803 1.89136 1.90218 1.90526 Alpha virt. eigenvalues -- 1.91081 1.91149 1.91861 1.93069 1.93641 Alpha virt. eigenvalues -- 1.94826 1.95836 1.95997 1.96458 1.96955 Alpha virt. eigenvalues -- 1.99192 1.99307 2.00569 2.01019 2.01601 Alpha virt. eigenvalues -- 2.02839 2.04236 2.04919 2.05000 2.06393 Alpha virt. eigenvalues -- 2.07048 2.07246 2.08848 2.09897 2.10511 Alpha virt. eigenvalues -- 2.11581 2.13158 2.13687 2.15243 2.16154 Alpha virt. eigenvalues -- 2.17657 2.19595 2.21853 2.22906 2.23504 Alpha virt. eigenvalues -- 2.24135 2.25475 2.25680 2.27455 2.28158 Alpha virt. eigenvalues -- 2.28675 2.29958 2.30563 2.31151 2.31765 Alpha virt. eigenvalues -- 2.32341 2.33107 2.35134 2.36535 2.37457 Alpha virt. eigenvalues -- 2.38079 2.38965 2.40065 2.40216 2.40637 Alpha virt. eigenvalues -- 2.41445 2.44279 2.45019 2.45646 2.46604 Alpha virt. eigenvalues -- 2.47608 2.48175 2.48839 2.49273 2.51134 Alpha virt. eigenvalues -- 2.51845 2.53062 2.53762 2.54110 2.55102 Alpha virt. eigenvalues -- 2.56306 2.57438 2.57761 2.61002 2.61455 Alpha virt. eigenvalues -- 2.61614 2.62844 2.63202 2.64186 2.64719 Alpha virt. eigenvalues -- 2.65344 2.65782 2.66021 2.67800 2.68190 Alpha virt. eigenvalues -- 2.69332 2.69475 2.71429 2.72702 2.73351 Alpha virt. eigenvalues -- 2.74138 2.77048 2.78626 2.80340 2.81091 Alpha virt. eigenvalues -- 2.83023 2.83451 2.85057 2.85582 2.86606 Alpha virt. eigenvalues -- 2.87961 2.90988 2.92465 2.93730 2.96649 Alpha virt. eigenvalues -- 2.97912 2.99667 3.01400 3.02631 3.07317 Alpha virt. eigenvalues -- 3.10325 3.10466 3.11334 3.12400 3.16979 Alpha virt. eigenvalues -- 3.18872 3.21097 3.22125 3.24188 3.26556 Alpha virt. eigenvalues -- 3.30295 3.30482 3.35361 3.37946 3.40134 Alpha virt. eigenvalues -- 3.44926 3.45108 3.45877 3.47634 3.48669 Alpha virt. eigenvalues -- 3.49268 3.53878 3.55032 3.57138 3.70855 Alpha virt. eigenvalues -- 3.85473 3.89438 4.01216 4.11731 4.12928 Alpha virt. eigenvalues -- 4.13668 4.17042 4.18590 4.20174 4.22169 Alpha virt. eigenvalues -- 4.23082 4.25771 4.26555 4.29995 4.32625 Alpha virt. eigenvalues -- 4.36495 4.39805 4.42001 4.46282 4.49712 Alpha virt. eigenvalues -- 4.50465 4.51047 4.55483 4.61111 4.71017 Alpha virt. eigenvalues -- 4.73567 4.78676 4.87363 4.99303 5.26422 Alpha virt. eigenvalues -- 5.55306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.302534 -0.000000 -0.000004 0.018488 -0.003575 0.000000 2 F -0.000000 9.153774 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.183374 0.000010 0.000002 -0.000000 4 O 0.018488 0.000000 0.000010 8.254928 0.286233 -0.000066 5 H -0.003575 0.000001 0.000002 0.286233 0.374372 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000066 0.000004 6.788161 7 N 0.000000 0.000000 -0.000062 0.000113 -0.000001 -0.068205 8 N -0.000035 -0.000000 -0.000418 -0.000648 -0.000193 -0.082564 9 N -0.069363 -0.000000 -0.000005 0.000212 -0.000002 -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 0.442387 12 C 0.000008 -0.000000 -0.000011 0.003066 -0.000261 0.501096 13 C -0.000330 0.000000 -0.001391 -0.068538 0.008027 0.005601 14 C -0.001177 -0.000022 -0.002549 0.183869 -0.017834 -0.000033 15 C 0.000639 0.003873 -0.055166 -0.036507 -0.004997 -0.000077 16 C 0.000008 -0.036073 0.002249 -0.002059 0.001922 -0.000365 17 C -0.000004 0.246864 0.000082 0.000916 0.000030 -0.000041 18 C 0.000000 -0.039005 0.002073 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003931 -0.036666 -0.000096 0.000020 0.000004 20 C -0.000043 0.000049 0.225422 0.002160 0.000252 0.000021 21 C -0.071635 0.000000 -0.001224 -0.050961 -0.004372 -0.000001 22 C 0.244441 0.000000 0.000796 -0.006889 0.001255 0.000000 23 C 0.297263 0.000000 0.000000 0.000570 -0.000117 0.000000 24 C -0.075529 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001559 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000136 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 0.000109 -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 -0.039682 33 H 0.000031 0.000000 0.000000 0.003050 -0.000113 -0.027612 34 H -0.000006 -0.001095 -0.000018 0.008655 -0.001438 0.000049 35 H -0.000000 -0.000135 -0.000012 -0.000000 0.000000 0.000000 36 H 0.004053 -0.000000 0.014848 0.002608 0.000014 -0.000000 37 H -0.028609 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000017 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 0.000063 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000007 -0.000000 0.009665 0.002707 -0.000185 -0.000175 43 H 0.000681 -0.000000 0.000137 -0.001572 -0.000199 0.000078 7 8 9 10 11 12 1 S 0.000000 -0.000035 -0.069363 -0.000000 -0.000000 0.000008 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000062 -0.000418 -0.000005 0.000000 0.000011 -0.000011 4 O 0.000113 -0.000648 0.000212 0.000000 0.000001 0.003066 5 H -0.000001 -0.000193 -0.000002 0.000000 0.000002 -0.000261 6 N -0.068205 -0.082564 -0.000000 0.000000 0.442387 0.501096 7 N 6.830508 0.265857 -0.000000 0.000000 0.457462 -0.102859 8 N 0.265857 6.766388 0.000000 0.000000 -0.117735 0.369027 9 N -0.000000 0.000000 6.969100 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.732134 0.000000 0.000000 11 C 0.457462 -0.117735 0.000000 0.000000 4.734707 -0.128640 12 C -0.102859 0.369027 0.000000 0.000000 -0.128640 4.734276 13 C -0.047168 0.225099 -0.000015 -0.000000 0.009106 -0.038960 14 C -0.001861 -0.043765 0.002282 -0.000000 -0.000050 -0.002270 15 C 0.000103 -0.011313 -0.000065 -0.000000 0.000270 0.000201 16 C -0.001093 0.003792 0.000000 0.000000 0.000141 0.002000 17 C 0.000205 -0.000207 -0.000000 0.000000 0.000408 -0.000031 18 C -0.000145 0.000065 0.000000 0.000000 0.000045 0.000001 19 C 0.000125 -0.000307 -0.000000 0.000000 0.000009 -0.000028 20 C 0.002820 -0.001441 -0.000010 0.000000 -0.000049 0.000004 21 C -0.000114 0.004471 -0.050396 0.000000 -0.000003 0.000262 22 C -0.000001 0.000004 0.367314 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.114231 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.455766 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.061934 0.000009 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004421 -0.000095 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000123 0.000259 0.000000 0.000000 28 C -0.000000 -0.000000 0.000001 -0.090212 -0.000000 0.000000 29 C -0.000000 0.000000 0.000541 0.000329 0.000000 -0.000000 30 C 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4.907824 0.496080 30 C 0.504802 -0.060869 -0.043335 -0.044069 0.496080 4.976349 31 C 0.000647 0.004703 -0.039736 0.269444 -0.039963 0.004247 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 -0.000004 37 H -0.003376 0.001514 0.000081 -0.000000 0.000000 -0.000171 38 H -0.035200 0.371328 -0.026297 0.002392 0.000541 0.003713 39 H 0.001451 -0.024731 0.376058 -0.035207 0.003181 0.000495 40 H 0.001534 0.000431 0.003274 -0.035970 0.376508 -0.024512 41 H -0.035674 0.003539 0.000473 0.002438 -0.030124 0.376092 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 -0.000006 -0.000000 0.004053 2 F 0.000000 -0.000000 0.000000 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-0.000011 19 C -0.000000 0.000002 0.000000 0.000098 -0.026791 0.000144 20 C 0.000000 0.000001 -0.000004 0.002596 0.001846 -0.000220 21 C -0.000000 -0.000000 0.000029 0.000398 0.000001 0.358304 22 C -0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.030033 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000052 24 C -0.000008 0.000000 0.000000 -0.000000 0.000000 0.000337 25 C 0.000647 -0.000000 -0.000000 -0.000000 0.000000 -0.000009 26 C 0.004703 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039736 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.269444 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039963 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004247 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.658976 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.498398 -0.000095 0.000000 0.000000 0.000000 33 H -0.000000 -0.000095 0.467887 0.000040 0.000000 -0.000001 34 H -0.000000 0.000000 0.000040 0.530524 -0.000142 -0.000023 35 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-0.008233 -0.000144 -0.000130 -0.008819 0.000000 25 C -0.003376 -0.035200 0.001451 0.001534 -0.035674 0.000000 26 C 0.001514 0.371328 -0.024731 0.000431 0.003539 0.000000 27 C 0.000081 -0.026297 0.376058 0.003274 0.000473 -0.000000 28 C -0.000000 0.002392 -0.035207 -0.035970 0.002438 0.000000 29 C 0.000000 0.000541 0.003181 0.376508 -0.030124 0.000000 30 C -0.000171 0.003713 0.000495 -0.024512 0.376092 0.000000 31 C 0.000000 -0.000172 -0.003431 -0.003615 -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 -0.000100 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000059 -0.000028 37 H 0.443992 0.000640 0.000001 0.000000 -0.000005 0.000000 38 H 0.000640 0.532335 -0.003709 0.000016 -0.000141 0.000000 39 H 0.000001 -0.003709 0.496653 -0.000134 0.000016 0.000000 40 H 0.000000 0.000016 -0.000134 0.496566 -0.003433 0.000000 41 H -0.000005 -0.000141 0.000016 -0.003433 0.502518 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490803 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018581 43 1 S 0.000681 2 F -0.000000 3 F 0.000137 4 O -0.001572 5 H -0.000199 6 N 0.000078 7 N 0.002521 8 N -0.036042 9 N -0.000021 10 N 0.000000 11 C -0.000248 12 C -0.001408 13 C 0.389949 14 C -0.039746 15 C 0.005400 16 C 0.000024 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000029 21 C -0.002696 22 C 0.001092 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 0.000541 34 H -0.000010 35 H -0.000000 36 H 0.000122 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018581 43 H 0.513827 Mulliken charges: 1 1 S 0.380274 2 F -0.332159 3 F -0.341144 4 O -0.600271 5 H 0.361178 6 N -0.518579 7 N -0.297814 8 N -0.273642 9 N -0.512318 10 N -0.516801 11 C 0.191819 12 C 0.263482 13 C -0.082214 14 C 0.235267 15 C -0.014270 16 C -0.246340 17 C 0.416191 18 C -0.244382 19 C -0.170221 20 C 0.360070 21 C -0.126917 22 C 0.075975 23 C -0.382648 24 C 0.318690 25 C 0.065055 26 C -0.158275 27 C -0.136651 28 C 0.065108 29 C -0.130964 30 C -0.145816 31 C 0.275997 32 H 0.172226 33 H 0.195915 34 H 0.158787 35 H 0.166973 36 H 0.206907 37 H 0.225292 38 H 0.159151 39 H 0.188780 40 H 0.188771 41 H 0.179682 42 H 0.193711 43 H 0.186122 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.380274 2 F -0.332159 3 F -0.341144 4 O -0.239093 6 N -0.518579 7 N -0.297814 8 N -0.273642 9 N -0.512318 10 N -0.516801 11 C 0.364044 12 C 0.459397 13 C 0.297620 14 C 0.235267 15 C -0.014270 16 C -0.087553 17 C 0.416191 18 C -0.077409 19 C -0.170221 20 C 0.360070 21 C 0.079990 22 C 0.075975 23 C -0.157355 24 C 0.318690 25 C 0.065055 26 C 0.000875 27 C 0.052129 28 C 0.065108 29 C 0.057806 30 C 0.033867 31 C 0.275997 Electronic spatial extent (au): = 102077.8747 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1313 Y= -7.9344 Z= 4.5966 Tot= 9.1706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.7275 YY= -293.1461 ZZ= -203.3173 XY= -11.7203 XZ= 32.0934 YZ= -41.3062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.6695 YY= -66.7491 ZZ= 23.0797 XY= -11.7203 XZ= 32.0934 YZ= -41.3062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.4365 YYY= -5369.3081 ZZZ= -5415.6561 XYY= -551.5388 XXY= -1400.7947 XXZ= -1159.5076 XZZ= 1.4258 YZZ= -2404.6063 YYZ= -2017.5376 XYZ= 148.4148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7391.9683 YYYY= -77642.6352 ZZZZ= -114641.6964 XXXY= -8418.0682 XXXZ= -5598.9979 YYYX= -10410.7387 YYYZ= -37225.9887 ZZZX= -1814.8227 ZZZY= -53010.0094 XXYY= -12362.9638 XXZZ= -12489.6257 YYZZ= -36061.8418 XXYZ= -9043.7313 YYXZ= -1372.5811 ZZXY= -574.2511 N-N= 2.809563739458D+03 E-N=-9.726864951447D+03 KE= 1.743369002648D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\24-Feb-2023\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=chlorobenzene)\\gaussian input\\0,1\S,2.184 9697816,5.354837764,7.7774307084\F,0.038814188,7.3646543927,1.07717445 \F,2.8353350792,10.1690319161,4.8249545114\O,2.5736415515,5.9352944687 ,5.0543422355\H,1.6233101534,5.7572100471,5.0533239515\N,4.937336103,6 .1738168633,1.6414669123\N,4.7922750433,8.2179514626,2.6317279709\N,4. 6425550276,7.2227395158,3.5490937365\N,1.7782471397,7.7348389701,8.788 9619917\N,0.0693986053,9.1034685105,16.0760364668\C,4.9692429445,7.528 3381692,1.5144214419\C,4.7196991613,6.0213659274,2.9361546984\C,4.2855 871737,7.530101335,4.9125097859\C,2.7675173216,7.3355070502,5.15929087 43\C,1.9759577349,8.1001099721,4.0512692267\C,1.2936501574,7.382838319 9,3.0668789854\C,0.6979870205,8.0711126951,2.0184264725\C,0.7220452932 ,9.4657743121,1.9432311701\C,1.4260657109,10.1483198471,2.9102490244\C ,2.0515742564,9.4874190975,3.9316355654\C,2.3786268882,7.8541265665,6. 4857645783\C,2.0941163122,7.1344009566,7.629534336\C,1.8113215089,5.50 99935169,9.4208561305\C,1.6302115145,6.8493224998,9.7893149251\C,1.296 1794859,7.3127768459,11.1389251235\C,1.1921917005,6.4198977659,12.2158 090496\C,0.876710993,6.8746627009,13.4849562996\C,0.6584715148,8.24406 56253,13.7009603664\C,0.7613118237,9.1460945636,12.6301388517\C,1.0772 32174,8.680185457,11.365783805\C,0.3347713515,8.7165570312,15.00561468 56\H,5.137012931,8.0274213893,0.5699852908\H,4.6150104489,5.0903846718 ,3.4739813833\H,1.2639411841,6.3000639067,3.0690614809\H,0.1559713562, 9.9592452529,1.1550451347\H,2.3240382193,8.931865792,6.597872875\H,1.7 297547407,4.6315150539,10.0464602993\H,1.362827543,5.3582319619,12.068 9976835\H,0.7989733815,6.1793291311,14.3135109061\H,0.5925841767,10.20 41012519,12.7994530624\H,1.1593453312,9.3693538872,10.5325016186\H,4.5 724928464,8.5619817605,5.106712932\H,4.8266931266,6.8656887749,5.59118 00023\\Version=ES64L-G16RevA.03\HF=-1754.6123462\RMSD=4.576e-09\RMSF=1 .232e-06\Dipole=-0.0516579,-3.121631,1.8084253\Quadrupole=32.4671763,- 49.6263398,17.1591635,-8.7137863,23.8606726,-30.7101322\PG=C01 [X(C21H 13F2N5O1S1)]\\@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 8 hours 11 minutes 33.9 seconds. Elapsed time: 0 days 2 hours 3 minutes 4.0 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 24 09:04:43 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-9591.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1849697816,5.354837764,7.7774307084 F,0,0.038814188,7.3646543927,1.07717445 F,0,2.8353350792,10.1690319161,4.8249545114 O,0,2.5736415515,5.9352944687,5.0543422355 H,0,1.6233101534,5.7572100471,5.0533239515 N,0,4.937336103,6.1738168633,1.6414669123 N,0,4.7922750433,8.2179514626,2.6317279709 N,0,4.6425550276,7.2227395158,3.5490937365 N,0,1.7782471397,7.7348389701,8.7889619917 N,0,0.0693986053,9.1034685105,16.0760364668 C,0,4.9692429445,7.5283381692,1.5144214419 C,0,4.7196991613,6.0213659274,2.9361546984 C,0,4.2855871737,7.530101335,4.9125097859 C,0,2.7675173216,7.3355070502,5.1592908743 C,0,1.9759577349,8.1001099721,4.0512692267 C,0,1.2936501574,7.3828383199,3.0668789854 C,0,0.6979870205,8.0711126951,2.0184264725 C,0,0.7220452932,9.4657743121,1.9432311701 C,0,1.4260657109,10.1483198471,2.9102490244 C,0,2.0515742564,9.4874190975,3.9316355654 C,0,2.3786268882,7.8541265665,6.4857645783 C,0,2.0941163122,7.1344009566,7.629534336 C,0,1.8113215089,5.5099935169,9.4208561305 C,0,1.6302115145,6.8493224998,9.7893149251 C,0,1.2961794859,7.3127768459,11.1389251235 C,0,1.1921917005,6.4198977659,12.2158090496 C,0,0.876710993,6.8746627009,13.4849562996 C,0,0.6584715148,8.2440656253,13.7009603664 C,0,0.7613118237,9.1460945636,12.6301388517 C,0,1.077232174,8.680185457,11.365783805 C,0,0.3347713515,8.7165570312,15.0056146856 H,0,5.137012931,8.0274213893,0.5699852908 H,0,4.6150104489,5.0903846718,3.4739813833 H,0,1.2639411841,6.3000639067,3.0690614809 H,0,0.1559713562,9.9592452529,1.1550451347 H,0,2.3240382193,8.931865792,6.597872875 H,0,1.7297547407,4.6315150539,10.0464602993 H,0,1.362827543,5.3582319619,12.0689976835 H,0,0.7989733815,6.1793291311,14.3135109061 H,0,0.5925841767,10.2041012519,12.7994530624 H,0,1.1593453312,9.3693538872,10.5325016186 H,0,4.5724928464,8.5619817605,5.106712932 H,0,4.8266931266,6.8656887749,5.5911800023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.788 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6925 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3489 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.37 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9669 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4175 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3608 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3217 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3618 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3249 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3509 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4425 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3433 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3442 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1687 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0813 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5503 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0885 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0931 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5617 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4764 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3961 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3945 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3884 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0832 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3969 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3772 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0887 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3679 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.381 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0849 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4008 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0816 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4655 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4028 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4033 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3846 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0853 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4034 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0845 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4039 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4248 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.384 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0847 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.7314 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.4489 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.1296 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 101.6774 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7547 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.5447 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.2328 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 111.9482 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.864 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 122.9973 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.1362 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.5659 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.0902 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.3435 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.4716 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7823 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.5617 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.408 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.036 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.5706 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.2496 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.2097 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1785 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 108.78 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.9078 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 109.3878 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.7653 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.3626 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.4983 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.1719 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.7062 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 119.031 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.4861 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.5869 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.8827 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.7635 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.8536 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.3346 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 121.2375 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.037 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.5363 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 121.3255 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.9747 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0675 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.9458 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6697 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.2215 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 122.0274 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8137 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2551 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9284 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.8264 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.1404 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.032 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5048 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5106 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.9844 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7647 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.4754 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7592 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.802 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.4023 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.7956 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.8787 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9892 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.132 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.8174 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.7534 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4291 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7527 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.8955 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.3518 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9651 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 180.0068 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.819 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 175.9438 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.2917 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7371 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -170.779 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -53.7242 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 69.1455 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.2078 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6289 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.7086 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.5117 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.7835 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.6338 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.357 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.0757 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.9933 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.2147 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.0389 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.1691 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 98.6551 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -22.6545 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -141.8168 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -72.6469 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 166.0435 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 46.8812 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 1.1303 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -175.7505 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.9259 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.4393 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 68.0799 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.6455 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -170.993 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -172.1514 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 69.1232 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -51.2243 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -52.3485 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.0739 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 68.5786 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -5.0039 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -177.8791 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 109.2535 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.6217 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -129.464 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.6608 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 12.02 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -169.311 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -104.1018 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 74.5671 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 135.9125 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -45.4186 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -174.0847 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 2.414 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0063 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.4925 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) -0.5405 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 175.8192 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.5034 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.8563 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.7998 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.229 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.6069 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.8223 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.8599 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.5817 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.5954 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.9631 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.7277 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.7127 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.7955 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.4738 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 2.048 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 178.5243 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.6448 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) -0.1685 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2875 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.9018 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1052 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.5091 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.1878 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.6663 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.217 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.9289 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9497 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.2455 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0948 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6094 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) -179.9524 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0583 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.0945 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9161 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0389 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9284 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6702 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2193 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0186 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9438 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8716 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.0537 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0188 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9776 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.944 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0524 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0385 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9724 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9652 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.024 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 2.184970 5.354838 7.777431 2 9 0 0.038814 7.364654 1.077174 3 9 0 2.835335 10.169032 4.824955 4 8 0 2.573642 5.935294 5.054342 5 1 0 1.623310 5.757210 5.053324 6 7 0 4.937336 6.173817 1.641467 7 7 0 4.792275 8.217951 2.631728 8 7 0 4.642555 7.222740 3.549094 9 7 0 1.778247 7.734839 8.788962 10 7 0 0.069399 9.103469 16.076036 11 6 0 4.969243 7.528338 1.514421 12 6 0 4.719699 6.021366 2.936155 13 6 0 4.285587 7.530101 4.912510 14 6 0 2.767517 7.335507 5.159291 15 6 0 1.975958 8.100110 4.051269 16 6 0 1.293650 7.382838 3.066879 17 6 0 0.697987 8.071113 2.018426 18 6 0 0.722045 9.465774 1.943231 19 6 0 1.426066 10.148320 2.910249 20 6 0 2.051574 9.487419 3.931636 21 6 0 2.378627 7.854127 6.485765 22 6 0 2.094116 7.134401 7.629534 23 6 0 1.811322 5.509994 9.420856 24 6 0 1.630212 6.849322 9.789315 25 6 0 1.296179 7.312777 11.138925 26 6 0 1.192192 6.419898 12.215809 27 6 0 0.876711 6.874663 13.484956 28 6 0 0.658472 8.244066 13.700960 29 6 0 0.761312 9.146095 12.630139 30 6 0 1.077232 8.680185 11.365784 31 6 0 0.334771 8.716557 15.005615 32 1 0 5.137013 8.027421 0.569985 33 1 0 4.615010 5.090385 3.473981 34 1 0 1.263941 6.300064 3.069061 35 1 0 0.155971 9.959245 1.155045 36 1 0 2.324038 8.931866 6.597873 37 1 0 1.729755 4.631515 10.046460 38 1 0 1.362828 5.358232 12.068998 39 1 0 0.798973 6.179329 14.313511 40 1 0 0.592584 10.204101 12.799453 41 1 0 1.159345 9.369354 10.532502 42 1 0 4.572493 8.561982 5.106713 43 1 0 4.826693 6.865689 5.591180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317020 0.000000 3 F 5.684765 5.452607 0.000000 4 O 2.811264 4.928112 4.248015 0.000000 5 H 2.810360 4.572119 4.580975 0.966874 0.000000 6 N 6.774681 5.072676 5.524015 4.158325 4.774631 7 N 6.440009 5.073474 3.527970 4.000240 4.686333 8 N 5.235228 5.227328 3.684359 2.864209 3.677815 9 N 2.617828 7.914185 4.770334 4.221184 4.229659 10 N 9.348515 15.099347 11.634976 11.738241 11.623781 11 C 7.190380 4.952485 4.741989 4.561549 5.182277 12 C 5.505185 5.212573 4.931686 3.016569 3.760294 13 C 4.165590 5.724705 3.012449 2.343989 3.201670 14 C 3.334227 4.910229 2.853987 1.417462 1.952296 15 C 4.632978 3.624729 2.370138 2.459636 2.572480 16 C 5.205433 2.352418 3.637375 2.771962 2.587915 17 C 6.538761 1.348906 4.104403 4.158916 3.926954 18 C 7.285453 2.373092 3.642100 5.056848 4.923251 19 C 6.873344 3.610183 2.377513 4.864530 4.890145 20 C 5.646783 4.087209 1.369998 3.761730 3.918680 21 C 2.819991 5.913303 2.885422 2.401857 2.649424 22 C 1.788008 6.871005 4.198102 2.880871 2.958914 23 C 1.692493 8.729179 6.624013 4.452915 4.378562 24 C 2.566889 8.871274 6.092427 4.913804 4.860285 25 C 3.990378 10.140142 7.098832 6.368007 6.289781 26 C 4.671099 11.237972 8.448707 7.309573 7.205984 27 C 6.049567 12.445691 9.470201 8.650852 8.538064 28 C 6.765060 12.669543 9.339578 9.152175 9.049695 29 C 6.320538 11.711811 8.140570 8.425347 8.344801 30 C 5.016104 10.424223 6.934698 7.043292 6.977760 31 C 8.183583 13.997024 10.583399 10.572407 10.462608 32 H 8.234351 5.166056 5.290461 5.572910 6.131908 33 H 4.949213 5.644339 5.548426 2.716358 3.448079 34 H 4.889835 2.569417 4.530050 2.406182 2.088333 35 H 8.317054 2.598402 4.548762 6.102608 5.916651 36 H 3.769062 6.177096 2.221541 3.379975 3.599318 37 H 2.424647 9.527718 7.690938 5.228119 5.119563 38 H 4.369608 11.251619 8.819764 7.141741 7.031836 39 H 6.732096 13.311027 10.492721 9.430864 9.306384 40 H 7.160430 12.073978 8.283948 9.062783 8.991093 41 H 4.975808 9.730243 6.002043 6.618401 6.579075 42 H 4.808198 6.182638 2.383215 3.301157 4.070292 43 H 3.747141 6.599166 3.932516 2.496011 3.432153 6 7 8 9 10 6 N 0.000000 7 N 2.275993 0.000000 8 N 2.196856 1.361772 0.000000 9 N 7.968897 6.872357 5.993557 0.000000 10 N 15.512462 14.277224 13.467561 7.608861 0.000000 11 C 1.360840 1.324862 2.083268 7.946322 15.444421 12 C 1.321675 2.218768 1.350905 6.770782 14.275193 13 C 3.600556 2.435536 1.442498 4.621207 12.036447 14 C 4.293335 3.356624 2.474109 3.783204 11.383359 15 C 4.276390 3.156046 2.851789 4.755864 12.216248 16 C 4.095117 3.623140 3.387230 5.753344 13.179436 17 C 4.659819 4.142571 4.315356 6.864415 14.109475 18 C 5.356932 4.312524 4.793787 7.139729 14.152505 19 C 5.453027 3.890406 4.394650 6.364604 13.276680 20 C 4.955043 3.288274 3.462411 5.171060 12.311089 21 C 5.730415 4.561980 3.761390 2.383150 9.943174 22 C 6.698027 5.782059 4.811688 1.343343 8.906184 23 C 8.410204 7.893756 6.739954 2.313076 7.761365 24 C 8.819343 7.943730 6.939309 1.344158 6.858584 25 C 10.235085 9.241993 8.295292 2.435745 5.393203 26 C 11.220667 10.394624 9.362773 3.716963 4.833588 27 C 12.539861 11.615878 10.631279 4.858501 3.511841 28 C 12.962484 11.815960 10.953375 5.063688 2.593563 29 C 12.125367 10.820274 10.061249 4.216686 3.514935 30 C 10.758468 9.502575 8.714145 2.832863 4.835429 31 C 14.361392 13.161726 12.330465 6.457102 1.168728 32 H 2.150301 2.099030 3.125234 8.883608 16.348585 33 H 2.153097 3.243838 2.133855 6.579467 13.984964 34 H 3.943069 4.039640 3.535080 5.919489 13.359169 35 H 6.117804 5.167979 5.774891 8.115199 14.945763 36 H 6.245168 4.725693 4.194245 2.555706 9.744149 37 H 9.127496 8.787480 7.577244 3.348772 7.688364 38 H 11.053311 10.440362 9.317820 4.071789 5.635256 39 H 13.330670 12.512653 11.477565 5.822304 3.491327 40 H 12.634109 11.178767 10.529004 4.856654 3.495871 41 H 10.175223 8.771894 8.093744 2.468726 5.655922 42 H 4.224260 2.508428 2.055397 4.695842 11.870009 43 H 4.011379 3.253945 2.081228 4.502694 11.729097 11 12 13 14 15 11 C 0.000000 12 C 2.086759 0.000000 13 C 3.466178 2.524028 0.000000 14 C 4.262611 3.237332 1.550259 0.000000 15 C 3.965133 3.618394 2.530026 1.561697 0.000000 16 C 3.992653 3.688971 3.518484 2.559827 1.396083 17 C 4.335003 4.606284 4.641044 3.832636 2.401354 18 C 4.687881 5.369458 5.026159 4.366353 2.807340 19 C 4.622417 5.280193 4.363597 3.843123 2.408209 20 C 4.265409 4.485911 3.127942 2.578844 1.394509 21 C 5.615308 4.630266 2.493315 1.476392 2.479802 22 C 6.768762 5.491843 3.513025 2.568271 3.708172 23 C 8.749737 7.125413 5.525216 4.733682 5.963914 24 C 8.948970 7.562820 5.594435 4.792386 5.882957 25 C 10.303831 8.981852 6.910285 6.158034 7.163579 26 C 11.402388 9.935498 8.008734 7.287965 8.372402 27 C 12.667668 11.259391 9.248615 8.550101 9.576248 28 C 12.946302 11.718149 9.534284 8.844980 9.740279 29 C 11.995124 10.927309 8.636767 7.944599 8.727339 30 C 10.654757 9.560101 7.298012 6.571589 7.392315 31 C 14.314415 13.121109 10.903549 10.235997 11.093745 32 H 1.081291 3.130043 4.453063 5.211044 4.702860 33 H 3.147852 1.080252 2.851333 3.360666 4.044293 34 H 4.201764 3.469524 3.747217 2.775237 2.170683 35 H 5.404262 6.285448 6.088761 5.453270 3.893180 36 H 5.899871 5.255319 2.941610 2.194209 2.701512 37 H 9.575049 7.837595 6.425849 5.680929 6.930662 38 H 11.362864 9.752802 8.029624 7.323033 8.495751 39 H 13.528772 12.035002 10.117306 9.434599 10.506583 40 H 12.396241 11.480985 9.110018 8.445783 9.103363 41 H 9.961447 9.032698 6.688837 5.966083 6.654638 42 H 3.759041 3.344805 1.088488 2.182875 2.840648 43 H 4.132721 2.788098 1.093084 2.155797 3.467249 16 17 18 19 20 16 C 0.000000 17 C 1.388448 0.000000 18 C 2.434736 1.396894 0.000000 19 C 2.773077 2.374918 1.377184 0.000000 20 C 2.398231 2.738337 2.392043 1.367948 0.000000 21 C 3.617743 4.777943 5.096693 4.353735 3.049292 22 C 4.638997 5.857571 6.296977 5.639295 4.383259 23 C 6.644438 7.911688 8.529338 8.003156 6.783007 24 C 6.751967 7.921396 8.320554 7.631946 6.438129 25 C 8.072351 9.171500 9.461808 8.704498 7.566024 26 C 9.200026 10.342019 10.724936 10.027426 8.875571 27 C 10.438794 11.530167 11.830013 11.083459 9.973602 28 C 10.687790 11.683881 11.821202 10.984300 9.946174 29 C 9.739014 10.666210 10.691760 9.794009 8.800298 30 C 8.402486 9.374854 9.461913 8.589131 7.541056 31 C 12.051210 13.008289 13.089583 12.228603 11.232749 32 H 4.628326 4.669565 4.842169 4.873005 4.790847 33 H 4.056169 5.132880 6.053297 6.005820 5.110241 34 H 1.083184 2.135592 3.403361 3.854942 3.394648 35 H 3.404012 2.145752 1.088665 2.174771 3.394906 36 H 3.991128 4.935207 4.951477 3.985560 2.737097 37 H 7.514953 8.794584 9.489355 9.025125 7.815015 38 H 9.227240 10.431477 10.945942 10.335938 9.151023 39 H 11.321655 12.440183 12.799627 12.090513 10.967944 40 H 10.157461 10.990509 10.882070 9.924422 9.015568 41 H 7.726565 8.624834 8.600936 7.666594 6.661940 42 H 4.037587 4.978982 5.064623 4.152219 2.931258 43 H 4.372863 5.591407 6.075863 5.433905 4.162793 21 22 23 24 25 21 C 0.000000 22 C 1.381000 0.000000 23 C 3.798889 2.434647 0.000000 24 C 3.533157 2.227359 1.400844 0.000000 25 C 4.807978 3.603380 2.543061 1.465543 0.000000 26 C 6.024786 4.728414 3.003832 2.502827 1.402756 27 C 7.225219 5.986276 4.387793 3.771760 2.423171 28 C 7.427654 6.336769 5.208023 4.265039 2.799642 29 C 6.483689 5.552416 4.962182 3.755054 2.422985 30 C 5.117674 4.169300 3.791009 2.478528 1.403285 31 C 8.803918 7.746294 6.606949 5.689861 4.224475 32 H 6.529561 7.739117 9.784456 9.933862 11.267884 33 H 4.659455 5.272716 6.588024 7.203216 8.643207 34 H 3.915545 4.709907 6.424106 6.752603 8.133224 35 H 6.147218 7.324968 9.532033 9.294924 10.391426 36 H 1.084929 2.085202 4.465571 3.873459 4.929412 37 H 4.846113 3.498389 1.081554 2.234883 2.927564 38 H 6.199502 4.837189 2.690136 2.737115 2.165577 39 H 8.159281 6.874962 5.040925 4.648462 3.407332 40 H 6.969576 6.197235 5.910574 4.625164 3.407661 41 H 4.489838 3.781009 4.068844 2.669195 2.148484 42 H 2.686241 3.813786 5.962427 5.789385 6.977272 43 H 2.787529 3.419659 5.059328 5.276561 6.591046 26 27 28 29 30 26 C 0.000000 27 C 1.384584 0.000000 28 C 2.412078 1.403407 0.000000 29 C 2.790963 2.429698 1.403884 0.000000 30 C 2.417573 2.791239 2.412180 1.384005 0.000000 31 C 3.713870 2.449219 1.424834 2.451392 3.714962 32 H 12.400442 13.648278 13.875402 12.878101 11.552367 33 H 9.481711 10.834120 11.410127 10.730098 9.363925 34 H 9.147814 10.438916 10.825110 9.988330 8.633391 35 H 11.659384 12.730311 12.672582 11.519784 10.331694 36 H 6.257177 7.332036 7.328099 6.235081 4.934657 37 H 2.862405 4.193167 5.249147 5.291002 4.307915 38 H 1.085267 2.130918 3.389315 3.876158 3.407558 39 H 2.147754 1.084451 2.158262 3.411284 3.875668 40 H 3.875612 3.411129 2.158424 1.084673 2.147699 41 H 3.396159 3.875610 3.399453 2.146708 1.084461 42 H 8.158076 9.311327 9.448901 8.453888 7.169853 43 H 7.569283 8.826899 9.221851 8.442424 7.120176 31 32 33 34 35 31 C 0.000000 32 H 15.229046 0.000000 33 H 12.823733 4.163156 0.000000 34 H 12.214094 4.922381 3.585659 0.000000 35 H 13.907355 5.374478 6.997592 4.275589 0.000000 36 H 8.642550 6.713142 5.455660 4.527990 5.948142 37 H 6.574706 10.627566 7.192548 7.189237 10.484215 38 H 4.578096 12.393399 9.193625 9.049623 11.905469 39 H 2.670584 14.529918 11.543108 11.254706 13.705708 40 H 2.673276 13.226853 11.370771 10.505844 11.655163 41 H 4.595085 10.810844 8.948402 8.070590 9.449414 42 H 10.768957 4.602862 3.836614 4.496088 6.088816 43 H 10.594086 5.163169 2.771109 4.401615 7.145980 36 37 38 39 40 36 H 0.000000 37 H 5.544271 0.000000 38 H 6.605149 2.180232 0.000000 39 H 8.332668 4.633552 2.455600 0.000000 40 H 6.563240 6.318690 4.960775 4.305085 0.000000 41 H 4.126646 4.796741 4.300154 4.960056 2.481348 42 H 2.723219 6.923210 8.308994 10.231403 8.815582 43 H 3.397911 5.867886 7.498861 9.631857 9.001771 41 42 43 41 H 0.000000 42 H 6.460697 0.000000 43 H 6.643376 1.782340 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): 0.3452727 0.0570149 0.0542866 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 2809.5637394579 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-9591.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2923 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1950. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2495 1731. Error on total polarization charges = 0.00826 SCF Done: E(RM06L) = -1754.61234624 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.10271031D+02 **** Warning!!: The smallest alpha delta epsilon is 0.10447794D-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= 5.6968, EpsInf= 2.3229) 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= 5.6968, EpsInf= 2.3229) 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= 5.05D+03 5.74D+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= 2.99D+03 7.63D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 2.01D+01 4.12D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.39D-01 2.82D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 3.14D-04 1.41D-03. 116 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 3.96D-07 4.86D-05. 27 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.70D-10 8.54D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.46D-13 4.02D-08. 2 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 2.96D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-13 Solved reduced A of dimension 793 with 132 vectors. Isotropic polarizability for W= 0.000000 582.09 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 -- -88.60731 -24.53029 -24.52820 -19.02989 -14.28517 Alpha occ. eigenvalues -- -14.21998 -14.21910 -14.20127 -14.18816 -10.17643 Alpha occ. eigenvalues -- -10.15937 -10.15305 -10.14644 -10.14039 -10.13288 Alpha occ. eigenvalues -- -10.13080 -10.12941 -10.12266 -10.11709 -10.11629 Alpha occ. eigenvalues -- -10.11068 -10.10997 -10.10080 -10.10060 -10.09954 Alpha occ. eigenvalues -- -10.09684 -10.09140 -10.08041 -10.07623 -10.05994 Alpha occ. eigenvalues -- -7.96040 -5.87177 -5.86764 -5.86414 -1.20314 Alpha occ. eigenvalues -- -1.19616 -1.05175 -1.04189 -0.95983 -0.88001 Alpha occ. eigenvalues -- -0.87749 -0.85248 -0.83904 -0.81694 -0.80059 Alpha occ. eigenvalues -- -0.79878 -0.77500 -0.74367 -0.74175 -0.71764 Alpha occ. eigenvalues -- -0.71067 -0.68568 -0.64004 -0.62764 -0.60236 Alpha occ. eigenvalues -- -0.59717 -0.58362 -0.57831 -0.56815 -0.55887 Alpha occ. eigenvalues -- -0.54582 -0.53460 -0.51597 -0.51059 -0.50058 Alpha occ. eigenvalues -- -0.49265 -0.47998 -0.46871 -0.46320 -0.45962 Alpha occ. eigenvalues -- -0.44657 -0.43513 -0.42778 -0.42593 -0.42079 Alpha occ. eigenvalues -- -0.41815 -0.41064 -0.40799 -0.40254 -0.39789 Alpha occ. eigenvalues -- -0.39201 -0.39140 -0.38732 -0.38322 -0.38067 Alpha occ. eigenvalues -- -0.37270 -0.35671 -0.35332 -0.34156 -0.33934 Alpha occ. eigenvalues -- -0.33693 -0.33445 -0.32709 -0.31963 -0.31250 Alpha occ. eigenvalues -- -0.30435 -0.30059 -0.29525 -0.28581 -0.27586 Alpha occ. eigenvalues -- -0.27220 -0.26123 -0.25163 -0.24905 -0.24143 Alpha occ. eigenvalues -- -0.23920 -0.21518 -0.17998 Alpha virt. eigenvalues -- -0.16954 -0.09923 -0.05437 -0.04326 -0.03124 Alpha virt. eigenvalues -- -0.02486 -0.01681 -0.01553 -0.00208 0.00423 Alpha virt. eigenvalues -- 0.01926 0.04541 0.06722 0.06872 0.08191 Alpha virt. eigenvalues -- 0.08606 0.10092 0.10291 0.10753 0.11733 Alpha virt. eigenvalues -- 0.12851 0.13056 0.13136 0.13424 0.14015 Alpha virt. eigenvalues -- 0.14796 0.15291 0.15685 0.16430 0.16638 Alpha virt. eigenvalues -- 0.17655 0.18072 0.19003 0.19566 0.20178 Alpha virt. eigenvalues -- 0.21239 0.21509 0.22973 0.23537 0.23893 Alpha virt. eigenvalues -- 0.25018 0.27079 0.27469 0.28041 0.28393 Alpha virt. eigenvalues -- 0.30658 0.30977 0.32181 0.33452 0.34142 Alpha virt. eigenvalues -- 0.34957 0.36150 0.36739 0.37799 0.38577 Alpha virt. eigenvalues -- 0.38889 0.40026 0.42565 0.43915 0.44896 Alpha virt. eigenvalues -- 0.45898 0.47077 0.47691 0.48327 0.48723 Alpha virt. eigenvalues -- 0.49156 0.50193 0.50844 0.51685 0.51956 Alpha virt. eigenvalues -- 0.52495 0.53021 0.53064 0.53486 0.54223 Alpha virt. eigenvalues -- 0.54521 0.54910 0.55447 0.56301 0.56376 Alpha virt. eigenvalues -- 0.57090 0.57591 0.57820 0.58353 0.58745 Alpha virt. eigenvalues -- 0.59299 0.59620 0.60082 0.60508 0.60956 Alpha virt. eigenvalues -- 0.62093 0.62563 0.63063 0.64072 0.64326 Alpha virt. eigenvalues -- 0.64591 0.64726 0.65264 0.65512 0.65879 Alpha virt. eigenvalues -- 0.68867 0.69110 0.69326 0.69703 0.70743 Alpha virt. eigenvalues -- 0.70953 0.71145 0.72154 0.73195 0.74099 Alpha virt. eigenvalues -- 0.74459 0.75015 0.75357 0.75862 0.76315 Alpha virt. eigenvalues -- 0.76749 0.77195 0.77623 0.77937 0.79089 Alpha virt. eigenvalues -- 0.79797 0.80503 0.81071 0.81408 0.82287 Alpha virt. eigenvalues -- 0.82678 0.82800 0.83640 0.83998 0.84489 Alpha virt. eigenvalues -- 0.84900 0.85652 0.86278 0.86475 0.86868 Alpha virt. eigenvalues -- 0.87479 0.88533 0.88998 0.89580 0.90821 Alpha virt. eigenvalues -- 0.91192 0.91681 0.92504 0.93762 0.95108 Alpha virt. eigenvalues -- 0.96683 0.97003 0.98207 0.98939 1.00347 Alpha virt. eigenvalues -- 1.00898 1.01881 1.03256 1.04339 1.05669 Alpha virt. eigenvalues -- 1.06742 1.08396 1.09644 1.10100 1.12046 Alpha virt. eigenvalues -- 1.12798 1.14194 1.15015 1.15940 1.16819 Alpha virt. eigenvalues -- 1.18236 1.19245 1.19584 1.20490 1.21200 Alpha virt. eigenvalues -- 1.21561 1.22721 1.23203 1.24011 1.25648 Alpha virt. eigenvalues -- 1.26779 1.27148 1.27670 1.28191 1.29600 Alpha virt. eigenvalues -- 1.30065 1.31682 1.32363 1.32840 1.33045 Alpha virt. eigenvalues -- 1.33107 1.33509 1.35294 1.35583 1.36035 Alpha virt. eigenvalues -- 1.36485 1.37548 1.38949 1.39600 1.39880 Alpha virt. eigenvalues -- 1.40845 1.43088 1.43867 1.44581 1.45158 Alpha virt. eigenvalues -- 1.46665 1.46937 1.47517 1.48804 1.49504 Alpha virt. eigenvalues -- 1.50296 1.51491 1.53061 1.53615 1.55532 Alpha virt. eigenvalues -- 1.56451 1.58059 1.60700 1.61322 1.63318 Alpha virt. eigenvalues -- 1.65674 1.66875 1.67908 1.68004 1.71038 Alpha virt. eigenvalues -- 1.71383 1.72286 1.73936 1.74497 1.74740 Alpha virt. eigenvalues -- 1.75378 1.76735 1.77402 1.78113 1.78977 Alpha virt. eigenvalues -- 1.79380 1.80788 1.81446 1.82248 1.82972 Alpha virt. eigenvalues -- 1.83512 1.85284 1.85459 1.85788 1.86664 Alpha virt. eigenvalues -- 1.87461 1.87803 1.89136 1.90218 1.90526 Alpha virt. eigenvalues -- 1.91081 1.91149 1.91861 1.93069 1.93641 Alpha virt. eigenvalues -- 1.94826 1.95836 1.95997 1.96458 1.96955 Alpha virt. eigenvalues -- 1.99192 1.99307 2.00569 2.01019 2.01601 Alpha virt. eigenvalues -- 2.02839 2.04236 2.04919 2.05000 2.06393 Alpha virt. eigenvalues -- 2.07048 2.07246 2.08848 2.09897 2.10511 Alpha virt. eigenvalues -- 2.11581 2.13158 2.13687 2.15243 2.16154 Alpha virt. eigenvalues -- 2.17657 2.19595 2.21853 2.22906 2.23504 Alpha virt. eigenvalues -- 2.24135 2.25475 2.25680 2.27455 2.28158 Alpha virt. eigenvalues -- 2.28675 2.29958 2.30563 2.31151 2.31765 Alpha virt. eigenvalues -- 2.32341 2.33107 2.35134 2.36535 2.37457 Alpha virt. eigenvalues -- 2.38079 2.38965 2.40065 2.40216 2.40637 Alpha virt. eigenvalues -- 2.41445 2.44279 2.45019 2.45646 2.46604 Alpha virt. eigenvalues -- 2.47608 2.48175 2.48839 2.49273 2.51134 Alpha virt. eigenvalues -- 2.51845 2.53062 2.53762 2.54110 2.55102 Alpha virt. eigenvalues -- 2.56306 2.57438 2.57761 2.61002 2.61455 Alpha virt. eigenvalues -- 2.61614 2.62844 2.63202 2.64186 2.64719 Alpha virt. eigenvalues -- 2.65344 2.65782 2.66021 2.67800 2.68190 Alpha virt. eigenvalues -- 2.69332 2.69475 2.71429 2.72702 2.73351 Alpha virt. eigenvalues -- 2.74138 2.77048 2.78626 2.80340 2.81091 Alpha virt. eigenvalues -- 2.83023 2.83451 2.85057 2.85582 2.86606 Alpha virt. eigenvalues -- 2.87961 2.90988 2.92465 2.93730 2.96649 Alpha virt. eigenvalues -- 2.97912 2.99667 3.01400 3.02631 3.07317 Alpha virt. eigenvalues -- 3.10325 3.10466 3.11334 3.12400 3.16979 Alpha virt. eigenvalues -- 3.18872 3.21097 3.22125 3.24188 3.26556 Alpha virt. eigenvalues -- 3.30295 3.30482 3.35361 3.37946 3.40134 Alpha virt. eigenvalues -- 3.44926 3.45108 3.45877 3.47634 3.48669 Alpha virt. eigenvalues -- 3.49268 3.53878 3.55032 3.57138 3.70855 Alpha virt. eigenvalues -- 3.85473 3.89438 4.01216 4.11731 4.12928 Alpha virt. eigenvalues -- 4.13668 4.17042 4.18590 4.20174 4.22169 Alpha virt. eigenvalues -- 4.23082 4.25771 4.26555 4.29995 4.32625 Alpha virt. eigenvalues -- 4.36495 4.39805 4.42001 4.46282 4.49712 Alpha virt. eigenvalues -- 4.50465 4.51047 4.55483 4.61111 4.71017 Alpha virt. eigenvalues -- 4.73567 4.78676 4.87363 4.99303 5.26422 Alpha virt. eigenvalues -- 5.55306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.302534 -0.000000 -0.000004 0.018488 -0.003575 0.000000 2 F -0.000000 9.153774 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.183374 0.000010 0.000002 -0.000000 4 O 0.018488 0.000000 0.000010 8.254928 0.286233 -0.000066 5 H -0.003575 0.000001 0.000002 0.286233 0.374372 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000066 0.000004 6.788161 7 N 0.000000 0.000000 -0.000062 0.000113 -0.000001 -0.068205 8 N -0.000035 -0.000000 -0.000418 -0.000648 -0.000193 -0.082564 9 N -0.069363 -0.000000 -0.000005 0.000212 -0.000002 -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 0.442387 12 C 0.000008 -0.000000 -0.000011 0.003066 -0.000261 0.501096 13 C -0.000330 0.000000 -0.001391 -0.068538 0.008027 0.005601 14 C -0.001177 -0.000022 -0.002549 0.183869 -0.017834 -0.000033 15 C 0.000639 0.003873 -0.055166 -0.036507 -0.004997 -0.000077 16 C 0.000008 -0.036073 0.002249 -0.002059 0.001922 -0.000365 17 C -0.000004 0.246864 0.000082 0.000916 0.000030 -0.000041 18 C 0.000000 -0.039005 0.002073 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003931 -0.036666 -0.000096 0.000020 0.000004 20 C -0.000043 0.000049 0.225422 0.002160 0.000252 0.000021 21 C -0.071635 0.000000 -0.001224 -0.050961 -0.004372 -0.000001 22 C 0.244441 0.000000 0.000796 -0.006889 0.001255 0.000000 23 C 0.297263 0.000000 0.000000 0.000570 -0.000117 0.000000 24 C -0.075529 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001559 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000136 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 0.000109 -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 -0.039682 33 H 0.000031 0.000000 0.000000 0.003050 -0.000113 -0.027612 34 H -0.000006 -0.001095 -0.000018 0.008655 -0.001438 0.000049 35 H -0.000000 -0.000135 -0.000012 -0.000000 0.000000 0.000000 36 H 0.004053 -0.000000 0.014848 0.002608 0.000014 -0.000000 37 H -0.028609 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000017 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 0.000063 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000007 -0.000000 0.009665 0.002707 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0.000270 0.000201 16 C -0.001093 0.003792 0.000000 0.000000 0.000141 0.002000 17 C 0.000205 -0.000207 -0.000000 0.000000 0.000408 -0.000031 18 C -0.000145 0.000065 0.000000 0.000000 0.000045 0.000001 19 C 0.000125 -0.000307 -0.000000 0.000000 0.000009 -0.000028 20 C 0.002820 -0.001441 -0.000010 0.000000 -0.000049 0.000004 21 C -0.000114 0.004471 -0.050396 0.000000 -0.000003 0.000262 22 C -0.000001 0.000004 0.367314 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.114231 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.455766 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.061934 0.000009 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004421 -0.000095 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000123 0.000259 0.000000 0.000000 28 C -0.000000 -0.000000 0.000001 -0.090212 -0.000000 0.000000 29 C -0.000000 0.000000 0.000541 0.000329 0.000000 -0.000000 30 C -0.000000 0.000000 -0.008478 -0.000092 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.873058 0.000000 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0.001846 -0.000220 21 C -0.000000 -0.000000 0.000029 0.000398 0.000001 0.358304 22 C -0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.030033 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000052 24 C -0.000008 0.000000 0.000000 -0.000000 0.000000 0.000337 25 C 0.000647 -0.000000 -0.000000 -0.000000 0.000000 -0.000009 26 C 0.004703 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039736 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.269444 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039963 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004247 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.658977 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.498398 -0.000095 0.000000 0.000000 0.000000 33 H -0.000000 -0.000095 0.467887 0.000040 0.000000 -0.000001 34 H -0.000000 0.000000 0.000040 0.530524 -0.000142 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000142 0.528894 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000023 0.000000 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0.000002 10 N 0.000000 -0.000000 0.000716 0.000694 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000134 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003511 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.383213 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.031302 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005544 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000074 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 0.000078 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000421 21 C -0.000077 0.000000 0.000000 -0.000000 -0.000019 -0.001372 22 C 0.002884 -0.000001 -0.000000 0.000000 -0.000262 0.000270 23 C 0.363106 0.003631 0.000003 0.000002 0.000486 0.000000 24 C -0.008759 -0.008233 -0.000144 -0.000130 -0.008819 0.000000 25 C -0.003376 -0.035200 0.001451 0.001534 -0.035674 0.000000 26 C 0.001514 0.371328 -0.024731 0.000431 0.003539 0.000000 27 C 0.000081 -0.026297 0.376058 0.003274 0.000473 -0.000000 28 C -0.000000 0.002392 -0.035207 -0.035970 0.002438 0.000000 29 C 0.000000 0.000541 0.003181 0.376508 -0.030124 0.000000 30 C -0.000171 0.003713 0.000495 -0.024512 0.376092 0.000000 31 C 0.000000 -0.000172 -0.003431 -0.003615 -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 -0.000100 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000059 -0.000028 37 H 0.443992 0.000640 0.000001 0.000000 -0.000005 0.000000 38 H 0.000640 0.532335 -0.003709 0.000016 -0.000141 0.000000 39 H 0.000001 -0.003709 0.496653 -0.000134 0.000016 0.000000 40 H 0.000000 0.000016 -0.000134 0.496566 -0.003433 0.000000 41 H -0.000005 -0.000141 0.000016 -0.003433 0.502518 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490803 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018581 43 1 S 0.000681 2 F -0.000000 3 F 0.000137 4 O -0.001572 5 H -0.000199 6 N 0.000078 7 N 0.002521 8 N -0.036042 9 N -0.000021 10 N 0.000000 11 C -0.000248 12 C -0.001408 13 C 0.389949 14 C -0.039746 15 C 0.005400 16 C 0.000024 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000029 21 C -0.002696 22 C 0.001092 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 0.000541 34 H -0.000010 35 H -0.000000 36 H 0.000122 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018581 43 H 0.513827 Mulliken charges: 1 1 S 0.380274 2 F -0.332159 3 F -0.341144 4 O -0.600271 5 H 0.361178 6 N -0.518579 7 N -0.297814 8 N -0.273642 9 N -0.512318 10 N -0.516800 11 C 0.191819 12 C 0.263482 13 C -0.082213 14 C 0.235267 15 C -0.014270 16 C -0.246340 17 C 0.416191 18 C -0.244382 19 C -0.170221 20 C 0.360070 21 C -0.126917 22 C 0.075975 23 C -0.382648 24 C 0.318690 25 C 0.065055 26 C -0.158275 27 C -0.136651 28 C 0.065108 29 C -0.130964 30 C -0.145816 31 C 0.275997 32 H 0.172226 33 H 0.195915 34 H 0.158787 35 H 0.166973 36 H 0.206907 37 H 0.225292 38 H 0.159151 39 H 0.188780 40 H 0.188771 41 H 0.179682 42 H 0.193711 43 H 0.186122 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.380274 2 F -0.332159 3 F -0.341144 4 O -0.239093 6 N -0.518579 7 N -0.297814 8 N -0.273642 9 N -0.512318 10 N -0.516800 11 C 0.364044 12 C 0.459397 13 C 0.297620 14 C 0.235267 15 C -0.014270 16 C -0.087553 17 C 0.416191 18 C -0.077409 19 C -0.170221 20 C 0.360070 21 C 0.079990 22 C 0.075975 23 C -0.157356 24 C 0.318690 25 C 0.065055 26 C 0.000875 27 C 0.052129 28 C 0.065108 29 C 0.057806 30 C 0.033867 31 C 0.275997 APT charges: 1 1 S 0.301449 2 F -0.806650 3 F -0.378844 4 O -0.544838 5 H 0.239807 6 N -0.604231 7 N -0.294635 8 N -0.392293 9 N -0.209370 10 N -0.608999 11 C 0.300235 12 C 0.427762 13 C 0.551697 14 C 0.122950 15 C 0.387779 16 C -0.273098 17 C 0.783082 18 C 0.513172 19 C -0.693263 20 C 0.106235 21 C 0.345135 22 C 0.185147 23 C -0.581482 24 C 0.071109 25 C 0.219409 26 C -0.164973 27 C 0.096426 28 C -0.136340 29 C 0.025548 30 C -0.201056 31 C 0.523822 32 H 0.053284 33 H 0.100785 34 H 0.109460 35 H -0.038798 36 H 0.065622 37 H 0.137926 38 H 0.065848 39 H 0.035399 40 H 0.040992 41 H 0.098251 42 H 0.045315 43 H -0.024777 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.301449 2 F -0.806650 3 F -0.378844 4 O -0.305031 6 N -0.604231 7 N -0.294635 8 N -0.392293 9 N -0.209370 10 N -0.608999 11 C 0.353520 12 C 0.528547 13 C 0.572235 14 C 0.122950 15 C 0.387779 16 C -0.163638 17 C 0.783082 18 C 0.474374 19 C -0.693263 20 C 0.106235 21 C 0.410757 22 C 0.185147 23 C -0.443556 24 C 0.071109 25 C 0.219409 26 C -0.099125 27 C 0.131825 28 C -0.136340 29 C 0.066540 30 C -0.102805 31 C 0.523822 Electronic spatial extent (au): = 102077.8746 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1313 Y= -7.9344 Z= 4.5965 Tot= 9.1706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.7275 YY= -293.1459 ZZ= -203.3175 XY= -11.7203 XZ= 32.0934 YZ= -41.3062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.6694 YY= -66.7490 ZZ= 23.0795 XY= -11.7203 XZ= 32.0934 YZ= -41.3062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.4365 YYY= -5369.3057 ZZZ= -5415.6574 XYY= -551.5385 XXY= -1400.7946 XXZ= -1159.5076 XZZ= 1.4255 YZZ= -2404.6070 YYZ= -2017.5374 XYZ= 148.4147 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7391.9684 YYYY= -77642.6073 ZZZZ= -114641.7049 XXXY= -8418.0682 XXXZ= -5598.9979 YYYX= -10410.7352 YYYZ= -37225.9834 ZZZX= -1814.8260 ZZZY= -53010.0149 XXYY= -12362.9633 XXZZ= -12489.6263 YYZZ= -36061.8438 XXYZ= -9043.7315 YYXZ= -1372.5811 ZZXY= -574.2528 N-N= 2.809563739458D+03 E-N=-9.726864952488D+03 KE= 1.743369002586D+03 Exact polarizability: 199.920 -45.776 455.233 -18.006-209.2441091.106 Approx polarizability: 413.308-666.1143644.660 920.895********8093.663 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 --- -2.6176 -0.0021 -0.0020 -0.0018 3.4458 5.6298 Low frequencies --- 16.7383 22.9475 31.8681 Diagonal vibrational polarizability: 194.8145574 143.8681941 210.5769167 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 -- 16.6778 22.8833 31.8468 Red. masses -- 9.4828 4.3901 6.9015 Frc consts -- 0.0016 0.0014 0.0041 IR Inten -- 1.0837 0.2560 2.0919 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.01 -0.02 0.06 0.02 0.01 -0.10 -0.08 0.01 2 9 0.20 -0.04 -0.21 -0.02 0.07 -0.01 0.00 0.00 0.03 3 9 -0.15 0.02 0.00 0.04 0.01 -0.00 0.07 -0.08 0.04 4 8 -0.09 0.02 -0.01 -0.05 0.01 -0.01 0.03 -0.08 -0.01 5 1 -0.09 0.01 -0.05 -0.05 0.03 0.01 0.02 -0.08 -0.02 6 7 0.11 -0.00 0.14 -0.04 -0.09 0.02 -0.05 0.23 -0.13 7 7 0.02 0.01 0.10 -0.00 -0.07 -0.02 0.05 0.13 0.09 8 7 -0.02 0.02 0.10 -0.02 -0.05 0.00 0.02 0.04 -0.02 9 7 -0.14 0.00 -0.01 0.00 0.01 0.00 -0.02 -0.06 -0.01 10 7 0.28 -0.03 0.10 -0.09 -0.04 -0.01 0.11 0.16 -0.04 11 6 0.10 -0.00 0.12 -0.01 -0.09 -0.00 0.00 0.24 0.01 12 6 0.03 0.01 0.12 -0.04 -0.06 0.02 -0.04 0.10 -0.14 13 6 -0.10 0.04 0.08 -0.02 -0.02 -0.01 0.03 -0.08 0.02 14 6 -0.12 0.02 -0.00 -0.02 0.01 -0.01 0.03 -0.08 0.01 15 6 -0.05 0.01 -0.06 -0.00 0.02 -0.01 0.03 -0.06 0.02 16 6 0.04 -0.01 -0.11 -0.02 0.04 -0.01 0.02 -0.04 0.02 17 6 0.11 -0.02 -0.16 -0.00 0.05 -0.01 0.02 -0.02 0.03 18 6 0.09 -0.03 -0.17 0.03 0.05 -0.01 0.03 -0.02 0.06 19 6 0.00 -0.01 -0.11 0.05 0.04 -0.01 0.05 -0.04 0.06 20 6 -0.07 0.01 -0.06 0.03 0.02 -0.01 0.05 -0.06 0.04 21 6 -0.17 0.02 -0.02 -0.02 0.02 -0.01 0.03 -0.09 0.01 22 6 -0.15 0.01 -0.02 0.01 0.02 0.00 -0.03 -0.08 0.00 23 6 -0.06 0.01 -0.01 0.08 0.02 0.01 -0.12 -0.06 0.01 24 6 -0.08 0.00 -0.00 0.04 0.01 0.01 -0.07 -0.05 -0.00 25 6 -0.03 -0.01 0.01 0.03 0.01 0.01 -0.05 -0.02 -0.01 26 6 0.08 -0.01 0.02 0.24 0.03 0.04 0.08 0.03 0.04 27 6 0.15 -0.01 0.04 0.21 0.02 0.04 0.11 0.07 0.03 28 6 0.12 -0.02 0.05 -0.03 -0.02 -0.00 0.02 0.06 -0.03 29 6 0.01 -0.02 0.04 -0.23 -0.04 -0.04 -0.12 0.02 -0.08 30 6 -0.06 -0.01 0.02 -0.20 -0.02 -0.03 -0.16 -0.02 -0.07 31 6 0.21 -0.02 0.08 -0.06 -0.03 -0.00 0.07 0.11 -0.03 32 1 0.15 -0.01 0.12 -0.00 -0.11 -0.01 0.01 0.33 0.06 33 1 0.01 0.02 0.13 -0.06 -0.05 0.04 -0.07 0.05 -0.24 34 1 0.06 -0.01 -0.11 -0.05 0.04 -0.00 0.01 -0.04 0.01 35 1 0.16 -0.04 -0.22 0.04 0.07 -0.01 0.02 -0.00 0.07 36 1 -0.21 0.02 -0.02 -0.03 0.01 -0.01 0.06 -0.09 0.02 37 1 -0.03 0.00 -0.01 0.10 0.02 0.02 -0.17 -0.05 0.01 38 1 0.11 0.00 0.01 0.43 0.05 0.07 0.17 0.04 0.08 39 1 0.24 -0.01 0.05 0.38 0.03 0.07 0.22 0.11 0.07 40 1 -0.02 -0.02 0.05 -0.42 -0.06 -0.07 -0.20 0.01 -0.13 41 1 -0.14 -0.01 0.01 -0.36 -0.04 -0.06 -0.26 -0.06 -0.11 42 1 -0.13 0.04 0.08 0.00 -0.02 -0.02 0.05 -0.10 0.10 43 1 -0.13 0.05 0.12 -0.03 -0.02 0.01 0.03 -0.15 -0.04 4 5 6 A A A Frequencies -- 35.5045 43.4380 49.8026 Red. masses -- 8.6116 8.9090 7.5424 Frc consts -- 0.0064 0.0099 0.0110 IR Inten -- 0.6455 1.5926 0.7207 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.01 -0.07 0.15 -0.10 0.02 -0.08 -0.03 -0.02 2 9 -0.24 -0.00 0.17 -0.04 0.18 -0.07 0.23 0.01 -0.07 3 9 0.05 0.02 -0.06 -0.10 -0.03 0.13 -0.14 0.06 0.16 4 8 0.08 0.02 -0.02 -0.08 -0.05 -0.08 0.11 0.02 0.00 5 1 0.09 0.01 -0.05 -0.08 -0.05 -0.04 0.11 0.01 -0.02 6 7 0.30 -0.09 0.11 0.17 -0.01 0.07 -0.03 -0.12 -0.00 7 7 0.06 -0.03 -0.03 0.01 -0.02 0.06 -0.18 -0.05 -0.16 8 7 0.10 0.01 0.03 -0.01 -0.02 0.05 0.01 0.01 -0.06 9 7 -0.03 0.02 -0.04 -0.07 -0.12 -0.03 0.07 -0.02 0.01 10 7 0.16 -0.02 0.01 -0.02 0.23 -0.14 0.05 0.08 -0.03 11 6 0.18 -0.09 0.02 0.12 -0.01 0.07 -0.19 -0.12 -0.12 12 6 0.24 -0.02 0.11 0.09 -0.02 0.06 0.10 -0.03 0.03 13 6 0.05 0.06 0.00 -0.08 -0.04 0.03 0.07 0.07 -0.06 14 6 0.06 0.03 -0.02 -0.09 -0.05 -0.03 0.08 0.02 0.02 15 6 0.02 0.01 -0.01 -0.06 0.00 -0.01 0.03 0.03 0.06 16 6 -0.05 0.01 0.05 -0.05 0.06 -0.07 0.12 0.02 -0.00 17 6 -0.15 0.00 0.10 -0.05 0.12 -0.02 0.10 0.02 0.01 18 6 -0.18 0.00 0.11 -0.08 0.13 0.08 -0.04 0.03 0.10 19 6 -0.10 0.01 0.05 -0.09 0.07 0.13 -0.13 0.04 0.16 20 6 -0.00 0.01 -0.01 -0.08 0.01 0.08 -0.09 0.04 0.13 21 6 0.03 0.02 -0.02 -0.13 -0.09 -0.03 0.12 -0.01 0.04 22 6 -0.03 0.02 -0.04 -0.04 -0.12 -0.02 0.06 -0.02 0.01 23 6 -0.14 0.00 -0.08 0.19 -0.09 0.04 -0.12 -0.04 -0.03 24 6 -0.09 0.01 -0.06 0.05 -0.10 0.00 -0.02 -0.03 -0.01 25 6 -0.07 -0.00 -0.05 0.04 -0.06 -0.02 -0.03 -0.02 -0.01 26 6 0.01 -0.00 -0.05 -0.02 -0.01 0.01 0.01 -0.00 0.01 27 6 0.06 -0.01 -0.03 -0.04 0.05 -0.01 0.02 0.02 0.00 28 6 0.02 -0.01 -0.03 0.01 0.07 -0.07 -0.00 0.02 -0.02 29 6 -0.07 -0.01 -0.04 0.07 0.02 -0.10 -0.05 -0.00 -0.04 30 6 -0.12 -0.01 -0.05 0.08 -0.04 -0.07 -0.06 -0.02 -0.04 31 6 0.10 -0.02 -0.01 -0.01 0.15 -0.10 0.02 0.05 -0.03 32 1 0.18 -0.14 0.00 0.17 -0.01 0.08 -0.33 -0.18 -0.17 33 1 0.30 0.00 0.16 0.09 -0.02 0.05 0.25 -0.00 0.11 34 1 -0.04 0.01 0.05 -0.03 0.06 -0.13 0.23 0.02 -0.06 35 1 -0.26 0.00 0.17 -0.09 0.17 0.11 -0.06 0.02 0.11 36 1 0.06 0.02 -0.02 -0.22 -0.10 -0.01 0.17 -0.01 0.07 37 1 -0.20 -0.00 -0.09 0.31 -0.08 0.07 -0.21 -0.04 -0.05 38 1 0.05 0.01 -0.05 -0.07 -0.03 0.05 0.04 0.00 0.03 39 1 0.13 -0.00 -0.02 -0.09 0.08 0.01 0.06 0.04 0.02 40 1 -0.10 -0.02 -0.03 0.11 0.03 -0.15 -0.08 -0.00 -0.06 41 1 -0.18 -0.01 -0.06 0.13 -0.08 -0.10 -0.09 -0.04 -0.06 42 1 0.02 0.07 -0.03 -0.10 -0.04 0.06 0.03 0.09 -0.12 43 1 0.06 0.10 0.04 -0.11 -0.04 0.05 0.13 0.12 -0.06 7 8 9 A A A Frequencies -- 59.9409 73.7348 87.2796 Red. masses -- 10.1773 5.7186 8.3353 Frc consts -- 0.0215 0.0183 0.0374 IR Inten -- 0.7151 1.1117 0.4833 Atom AN X Y Z X Y Z X Y Z 1 16 0.26 0.02 0.04 0.02 0.02 -0.01 -0.04 -0.03 -0.10 2 9 -0.00 0.01 0.04 0.05 -0.03 -0.02 -0.05 -0.08 0.11 3 9 0.08 0.01 -0.02 -0.10 0.04 0.05 -0.01 0.11 -0.05 4 8 0.06 0.02 0.02 0.02 0.01 0.01 0.07 0.10 0.03 5 1 0.07 -0.00 0.07 0.01 0.03 -0.02 0.08 0.07 -0.01 6 7 -0.13 -0.04 0.01 -0.13 -0.04 -0.05 -0.22 -0.04 0.14 7 7 -0.06 -0.01 -0.03 0.33 -0.05 0.03 0.09 0.02 0.06 8 7 0.00 0.01 0.00 0.01 -0.05 -0.02 0.03 0.08 0.11 9 7 -0.19 -0.02 -0.04 0.02 0.03 -0.01 0.01 -0.09 0.03 10 7 0.39 0.04 0.08 0.06 -0.03 0.02 -0.05 0.24 -0.18 11 6 -0.14 -0.04 -0.03 0.23 -0.04 0.02 -0.06 -0.05 0.08 12 6 -0.04 -0.01 0.02 -0.26 -0.04 -0.07 -0.16 0.04 0.16 13 6 0.03 0.04 0.00 0.03 -0.01 -0.02 0.02 0.16 0.08 14 6 0.04 0.03 0.02 0.03 0.01 -0.01 0.02 0.11 0.05 15 6 0.03 0.02 0.02 0.02 0.01 -0.00 0.02 0.07 0.02 16 6 0.01 0.01 0.04 0.07 -0.01 -0.03 -0.00 0.03 0.07 17 6 0.02 0.01 0.02 -0.00 -0.01 0.01 0.00 -0.03 0.03 18 6 0.07 0.00 -0.01 -0.14 -0.00 0.09 0.06 -0.04 -0.07 19 6 0.09 0.01 -0.03 -0.17 0.01 0.10 0.07 0.01 -0.11 20 6 0.06 0.01 -0.01 -0.08 0.01 0.05 0.03 0.07 -0.05 21 6 -0.02 0.02 0.00 0.05 0.02 -0.00 -0.02 0.06 0.05 22 6 -0.01 0.00 -0.00 0.04 0.02 -0.01 -0.01 -0.02 -0.00 23 6 0.12 -0.00 0.01 -0.01 0.02 -0.02 -0.02 -0.12 -0.08 24 6 -0.13 -0.02 -0.03 -0.01 0.02 -0.02 0.01 -0.13 -0.01 25 6 -0.23 -0.04 -0.05 -0.03 0.02 -0.02 0.04 -0.14 -0.01 26 6 -0.25 -0.04 -0.05 -0.03 0.01 -0.03 0.05 -0.10 0.02 27 6 -0.18 -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 0.05 -0.04 -0.05 29 6 -0.15 -0.02 -0.03 -0.03 0.01 -0.01 0.06 -0.08 -0.08 30 6 -0.22 -0.03 -0.05 -0.04 0.01 -0.01 0.06 -0.13 -0.06 31 6 0.15 0.01 0.03 0.02 -0.02 0.00 0.00 0.07 -0.10 32 1 -0.20 -0.06 -0.05 0.43 -0.05 0.05 -0.05 -0.12 0.04 33 1 -0.01 0.01 0.05 -0.55 -0.03 -0.11 -0.26 0.08 0.21 34 1 -0.02 0.01 0.06 0.15 -0.01 -0.07 -0.03 0.03 0.13 35 1 0.08 0.00 -0.02 -0.21 -0.02 0.13 0.08 -0.07 -0.12 36 1 -0.13 0.02 -0.02 0.05 0.02 -0.01 -0.03 0.05 0.10 37 1 0.24 -0.00 0.03 -0.02 0.02 -0.02 -0.03 -0.14 -0.12 38 1 -0.30 -0.04 -0.06 -0.03 0.01 -0.03 0.05 -0.11 0.05 39 1 -0.15 -0.02 -0.04 -0.02 -0.01 -0.03 0.04 -0.02 0.04 40 1 -0.10 -0.02 -0.03 -0.03 0.00 0.00 0.06 -0.08 -0.12 41 1 -0.23 -0.04 -0.05 -0.04 0.02 -0.01 0.06 -0.17 -0.09 42 1 0.03 0.04 -0.02 0.04 -0.00 -0.07 -0.02 0.18 0.02 43 1 0.05 0.05 0.01 0.03 0.02 0.00 0.03 0.22 0.14 10 11 12 A A A Frequencies -- 104.6439 129.0261 138.9943 Red. masses -- 6.8469 7.7772 9.7228 Frc consts -- 0.0442 0.0763 0.1107 IR Inten -- 2.6027 1.9683 2.2088 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.01 0.07 -0.06 -0.04 -0.05 -0.01 2 9 -0.04 -0.02 0.03 0.10 -0.03 -0.08 -0.15 0.04 0.04 3 9 -0.11 0.06 0.04 0.13 0.01 -0.16 -0.19 -0.01 0.13 4 8 -0.06 0.03 0.01 -0.19 0.03 0.04 -0.01 -0.03 -0.03 5 1 -0.06 0.03 0.11 -0.21 0.14 -0.00 -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 0.03 0.00 -0.14 -0.08 -0.02 0.12 0.01 0.01 0.12 8 7 -0.13 0.02 -0.14 0.01 -0.08 0.06 0.09 0.01 0.12 9 7 0.15 -0.03 0.10 0.21 0.05 0.08 0.32 0.00 0.02 10 7 0.08 0.14 0.02 0.15 0.21 -0.05 0.20 -0.25 0.07 11 6 0.21 -0.02 -0.10 -0.06 0.06 0.08 -0.10 0.02 0.10 12 6 -0.01 0.01 -0.11 0.06 -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 -0.00 0.09 14 6 -0.05 0.03 0.02 -0.05 0.01 0.00 -0.02 -0.03 -0.02 15 6 -0.10 0.05 0.05 0.02 0.01 -0.03 0.01 -0.03 -0.04 16 6 -0.11 0.03 0.07 0.04 0.01 -0.04 -0.00 -0.01 -0.05 17 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 -0.02 0.01 -0.03 18 6 0.14 -0.01 -0.14 -0.17 0.00 0.06 0.10 -0.00 -0.09 19 6 0.12 0.00 -0.13 -0.16 0.01 0.04 0.08 -0.01 -0.07 20 6 -0.03 0.04 -0.01 -0.00 0.01 -0.05 -0.03 -0.02 -0.01 21 6 0.09 0.00 0.07 0.05 0.08 0.01 0.05 -0.04 -0.01 22 6 0.11 -0.01 0.08 0.11 0.09 0.04 0.17 -0.04 0.01 23 6 -0.04 -0.05 0.03 0.05 0.01 -0.04 0.01 -0.00 -0.00 24 6 0.04 -0.05 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 0.06 -0.05 26 6 -0.05 -0.05 0.07 -0.02 -0.08 0.01 -0.01 0.07 -0.06 27 6 -0.07 -0.03 0.06 -0.11 -0.10 -0.00 -0.13 0.09 -0.10 28 6 -0.07 -0.03 0.04 -0.12 -0.10 0.00 -0.15 0.09 -0.14 29 6 -0.08 -0.05 0.03 -0.12 -0.09 0.01 -0.12 0.08 -0.14 30 6 -0.06 -0.06 0.04 -0.03 -0.07 0.02 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 0.35 -0.03 -0.08 -0.11 0.12 0.10 -0.17 0.02 0.09 33 1 -0.09 0.02 -0.11 0.15 -0.08 -0.06 0.04 0.01 0.11 34 1 -0.18 0.03 0.13 0.10 0.00 -0.07 -0.05 -0.01 -0.04 35 1 0.28 -0.02 -0.24 -0.27 -0.01 0.12 0.18 0.01 -0.14 36 1 0.14 0.01 0.10 0.13 0.08 0.00 0.09 -0.04 0.01 37 1 -0.13 -0.06 0.00 -0.02 -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 -0.08 -0.02 0.07 -0.13 -0.11 -0.01 -0.18 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 -0.19 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 -- 157.2119 162.2291 178.7198 Red. masses -- 7.9281 9.3741 8.9672 Frc consts -- 0.1154 0.1454 0.1688 IR Inten -- 5.6301 8.8469 2.1847 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.09 0.08 -0.00 0.11 -0.02 0.06 -0.10 0.09 2 9 -0.01 0.12 -0.17 -0.20 0.10 0.01 -0.10 -0.03 0.05 3 9 0.14 -0.09 -0.17 -0.19 -0.11 0.19 -0.13 0.26 -0.10 4 8 0.20 -0.03 -0.11 0.11 -0.07 -0.03 -0.07 0.02 -0.15 5 1 0.23 -0.17 -0.13 0.11 -0.11 -0.10 -0.09 0.10 -0.04 6 7 -0.09 -0.05 0.08 -0.06 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 -0.00 0.12 -0.02 0.02 0.14 -0.10 0.03 9 7 0.10 -0.05 0.04 -0.00 0.12 -0.03 0.00 -0.08 0.01 10 7 0.04 0.06 0.10 -0.02 0.33 -0.08 -0.11 0.00 0.08 11 6 0.00 -0.06 -0.04 -0.06 0.00 -0.01 -0.08 0.03 0.01 12 6 -0.05 0.08 0.09 0.05 -0.02 -0.01 0.10 -0.07 -0.06 13 6 0.01 0.19 -0.03 0.06 -0.03 0.01 0.09 -0.13 0.02 14 6 0.02 -0.01 -0.06 0.05 -0.06 -0.05 0.05 0.00 -0.06 15 6 -0.02 -0.05 -0.09 0.07 -0.10 -0.10 0.14 0.11 -0.11 16 6 -0.04 -0.01 -0.12 0.07 -0.06 -0.13 0.17 0.09 -0.13 17 6 -0.06 0.05 -0.09 0.01 0.01 -0.06 0.01 0.03 -0.07 18 6 -0.11 0.05 -0.00 0.10 0.00 -0.05 -0.08 0.03 -0.10 19 6 -0.06 0.00 -0.01 0.08 -0.03 -0.01 -0.07 0.05 -0.13 20 6 0.01 -0.05 -0.09 -0.01 -0.09 0.00 0.02 0.13 -0.12 21 6 -0.04 -0.10 -0.02 -0.00 0.01 -0.07 0.08 -0.08 0.00 22 6 0.04 -0.08 0.02 0.00 0.09 -0.03 0.07 -0.09 0.02 23 6 -0.02 -0.03 0.09 -0.01 0.11 -0.03 -0.10 -0.06 0.06 24 6 0.06 -0.01 0.07 -0.01 0.11 -0.02 -0.10 -0.05 0.03 25 6 0.04 0.00 0.08 -0.00 0.03 0.01 -0.10 -0.02 0.04 26 6 -0.01 0.01 0.09 0.02 -0.05 -0.04 -0.05 0.01 0.08 27 6 -0.07 0.01 0.08 0.01 -0.17 0.00 0.04 0.04 0.10 28 6 -0.09 0.00 0.08 -0.01 -0.19 0.11 0.08 0.05 0.10 29 6 -0.07 -0.01 0.08 -0.02 -0.12 0.17 0.04 0.02 0.07 30 6 -0.01 -0.00 0.08 -0.02 0.01 0.13 -0.05 -0.01 0.05 31 6 -0.05 0.02 0.09 -0.01 -0.08 0.07 0.02 0.04 0.10 32 1 0.01 -0.15 -0.09 -0.14 0.02 -0.01 -0.19 0.09 0.02 33 1 -0.11 0.14 0.18 0.09 -0.02 -0.01 0.18 -0.11 -0.11 34 1 -0.04 -0.01 -0.16 0.05 -0.07 -0.17 0.23 0.09 -0.12 35 1 -0.15 0.08 0.05 0.12 0.04 -0.04 -0.15 0.00 -0.07 36 1 -0.08 -0.10 -0.01 -0.03 0.01 -0.15 0.08 -0.07 0.04 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 0.10 0.04 -0.04 -0.12 -0.08 0.00 0.10 39 1 -0.09 -0.00 0.07 0.03 -0.25 -0.06 0.08 0.05 0.10 40 1 -0.09 -0.01 0.06 -0.04 -0.14 0.26 0.07 0.03 0.05 41 1 0.01 0.01 0.09 -0.04 0.09 0.19 -0.08 -0.01 0.05 42 1 -0.13 0.24 -0.08 0.04 -0.02 0.01 0.15 -0.15 0.07 43 1 0.08 0.30 0.02 0.05 -0.01 0.04 -0.01 -0.19 0.03 16 17 18 A A A Frequencies -- 192.6895 226.2918 252.7113 Red. masses -- 7.5966 7.4420 6.9262 Frc consts -- 0.1662 0.2245 0.2606 IR Inten -- 1.4135 10.8127 1.0456 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 0.12 0.02 0.02 0.11 -0.04 0.05 -0.01 0.03 4 8 0.02 0.01 -0.06 -0.01 -0.05 -0.14 -0.11 0.01 0.10 5 1 0.02 0.03 -0.10 -0.00 -0.08 0.06 -0.12 0.08 -0.00 6 7 0.02 -0.01 -0.06 -0.02 0.00 0.04 0.07 -0.01 0.08 7 7 0.01 -0.02 -0.05 0.01 0.01 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 -0.06 0.05 0.03 -0.10 0.07 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 0.03 0.01 -0.16 0.07 0.15 0.33 -0.03 -0.18 17 6 0.06 -0.01 0.03 -0.04 0.02 0.07 0.11 -0.02 -0.05 18 6 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.03 -0.01 0.06 19 6 0.02 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 -0.24 -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 0.02 0.04 -0.01 0.13 -0.05 -0.00 0.03 0.01 25 6 0.18 0.03 0.05 0.01 0.16 -0.09 -0.02 0.05 -0.03 26 6 0.09 0.02 0.04 0.05 0.04 -0.19 -0.00 0.00 -0.08 27 6 -0.12 -0.01 -0.00 0.04 -0.13 -0.15 0.02 -0.05 -0.07 28 6 -0.20 -0.02 -0.01 0.01 -0.16 -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 0.02 0.05 -0.00 0.14 0.01 -0.02 0.04 -0.03 31 6 -0.11 -0.01 0.01 0.02 -0.15 -0.05 0.04 -0.06 -0.06 32 1 0.00 -0.00 -0.05 -0.01 -0.00 0.04 0.19 -0.08 -0.02 33 1 0.03 -0.03 -0.07 -0.02 0.01 0.05 -0.20 0.11 0.11 34 1 0.16 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 0.04 0.09 38 1 0.13 0.02 0.05 0.09 0.07 -0.31 0.00 0.01 -0.13 39 1 -0.19 -0.03 -0.02 0.06 -0.22 -0.22 0.03 -0.06 -0.08 40 1 -0.15 -0.02 -0.00 -0.03 -0.06 0.21 0.00 -0.01 0.05 41 1 0.16 0.03 0.07 -0.02 0.23 0.08 -0.03 0.06 -0.02 42 1 0.05 -0.02 -0.04 -0.08 0.01 0.03 -0.11 0.06 0.01 43 1 0.06 -0.02 -0.04 -0.04 0.02 0.04 0.01 0.05 -0.08 19 20 21 A A A Frequencies -- 276.6477 283.1338 291.9464 Red. masses -- 9.8606 5.8965 6.6950 Frc consts -- 0.4446 0.2785 0.3362 IR Inten -- 0.7405 3.4103 2.3102 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 0.03 -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 0.11 0.32 -0.10 -0.05 5 1 0.16 -0.02 0.30 -0.14 0.17 0.00 0.37 -0.36 -0.11 6 7 0.02 0.02 -0.08 -0.04 -0.01 -0.01 0.08 0.03 -0.02 7 7 0.00 -0.06 0.05 0.09 0.03 -0.06 -0.15 -0.07 0.12 8 7 0.02 -0.11 0.00 0.12 0.05 -0.01 -0.21 -0.13 0.02 9 7 -0.15 -0.00 0.05 0.02 -0.00 0.01 0.10 0.04 0.04 10 7 0.11 -0.05 -0.14 -0.11 -0.02 -0.07 -0.08 -0.02 -0.03 11 6 -0.01 0.03 0.00 -0.02 -0.02 -0.05 0.03 0.04 0.09 12 6 0.04 -0.07 -0.09 0.06 0.04 0.02 -0.10 -0.09 -0.06 13 6 0.08 -0.01 0.01 0.04 0.01 -0.01 -0.03 -0.01 0.03 14 6 0.08 0.06 0.12 0.02 0.03 0.02 0.01 -0.05 0.02 15 6 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 0.02 -0.00 0.02 16 6 -0.03 -0.02 -0.04 -0.03 -0.01 -0.00 0.01 0.02 0.01 17 6 -0.03 0.01 -0.06 -0.02 -0.01 -0.01 0.01 0.02 0.00 18 6 -0.02 0.01 -0.07 -0.00 -0.01 -0.01 0.01 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 -0.04 22 6 -0.06 0.01 0.07 -0.03 -0.02 0.00 0.00 0.03 0.02 23 6 -0.09 -0.00 0.12 0.30 0.03 0.12 0.12 0.03 0.02 24 6 -0.08 0.00 0.05 0.12 0.02 0.04 0.10 0.02 0.03 25 6 0.06 -0.00 0.02 -0.09 0.01 -0.02 -0.05 -0.02 -0.00 26 6 0.12 -0.04 -0.02 -0.16 -0.02 -0.06 -0.12 -0.03 -0.02 27 6 0.01 -0.05 -0.06 0.01 -0.02 -0.03 -0.00 -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 -0.11 -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 0.04 -0.08 -0.05 -0.08 0.12 0.13 0.16 33 1 0.09 -0.12 -0.16 0.09 0.05 0.05 -0.14 -0.14 -0.15 34 1 -0.06 -0.02 -0.01 -0.04 -0.01 -0.00 0.00 0.02 0.01 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 -0.16 -0.03 -0.12 37 1 -0.09 0.02 0.15 0.50 0.05 0.18 0.16 0.02 0.01 38 1 0.19 -0.03 -0.04 -0.28 -0.04 -0.10 -0.20 -0.04 -0.03 39 1 -0.01 -0.02 -0.03 0.01 -0.03 -0.03 -0.02 0.01 0.01 40 1 0.02 -0.02 -0.05 -0.01 -0.01 0.01 -0.01 -0.00 -0.03 41 1 0.18 -0.04 -0.07 -0.25 -0.02 -0.06 -0.17 -0.05 -0.06 42 1 0.15 -0.01 -0.10 0.04 0.00 0.04 -0.03 0.02 -0.13 43 1 0.08 0.02 0.04 0.03 -0.01 -0.02 0.01 0.07 0.06 22 23 24 A A A Frequencies -- 316.4617 341.5328 355.0741 Red. masses -- 10.0121 7.7467 4.7024 Frc consts -- 0.5908 0.5324 0.3493 IR Inten -- 2.2535 9.3733 10.7356 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.20 -0.18 0.01 0.05 -0.07 -0.02 0.02 0.01 2 9 -0.02 0.07 -0.05 -0.04 0.15 -0.07 -0.03 -0.01 -0.02 3 9 -0.02 -0.00 -0.03 -0.05 0.29 -0.12 0.01 -0.12 0.01 4 8 0.04 0.07 0.30 -0.09 -0.25 0.05 0.03 0.07 -0.21 5 1 0.04 0.11 0.02 -0.11 -0.17 0.07 0.02 0.10 -0.16 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 0.08 0.00 0.09 -0.08 -0.10 0.00 0.06 8 7 -0.12 -0.05 0.02 -0.03 0.15 -0.02 -0.13 -0.01 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 -0.01 -0.01 11 6 0.02 0.03 0.07 0.02 -0.04 -0.02 0.03 0.01 0.08 12 6 -0.06 -0.04 -0.00 -0.05 0.11 0.11 -0.10 -0.00 0.05 13 6 0.02 0.02 0.02 -0.03 -0.10 0.01 0.04 -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 -0.01 16 6 -0.01 -0.03 0.01 0.01 -0.06 0.03 0.02 0.00 -0.03 17 6 -0.00 -0.01 0.00 0.02 -0.04 0.02 -0.00 -0.00 -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 0.06 -0.04 0.01 -0.02 20 6 -0.02 -0.01 -0.02 0.04 -0.05 0.06 -0.05 -0.00 -0.02 21 6 0.11 0.06 0.01 0.18 -0.10 -0.00 0.33 -0.01 0.10 22 6 0.05 -0.14 -0.15 -0.01 0.02 0.00 -0.01 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 0.01 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 -0.01 0.01 27 6 0.01 0.04 -0.03 0.01 0.01 0.01 0.02 -0.00 0.00 28 6 -0.04 0.00 0.15 -0.03 0.01 0.01 -0.03 -0.01 -0.02 29 6 -0.04 0.02 0.16 0.01 -0.00 -0.00 0.01 0.00 -0.01 30 6 -0.02 0.14 0.08 0.02 -0.02 0.01 0.03 0.00 0.00 31 6 -0.05 -0.03 0.20 -0.03 0.02 0.01 -0.04 -0.01 -0.03 32 1 0.07 0.07 0.10 0.06 -0.13 -0.06 0.10 0.02 0.10 33 1 -0.08 -0.06 -0.05 -0.09 0.18 0.22 -0.15 0.00 0.04 34 1 -0.01 -0.03 0.02 0.00 -0.06 0.05 0.04 0.00 -0.07 35 1 0.01 -0.04 -0.03 0.07 -0.05 0.02 0.03 -0.01 -0.07 36 1 0.14 0.04 0.18 0.44 -0.07 -0.12 0.70 0.00 0.18 37 1 0.11 -0.05 -0.10 0.11 0.01 -0.05 0.21 0.02 0.06 38 1 0.01 0.17 -0.14 0.02 -0.01 0.04 0.04 -0.00 0.01 39 1 0.05 -0.09 -0.14 0.01 0.02 0.02 0.03 0.01 0.02 40 1 -0.04 0.02 0.19 0.02 0.00 -0.02 0.03 0.00 0.00 41 1 -0.06 0.28 0.19 0.04 -0.02 0.01 0.06 -0.00 0.00 42 1 0.09 0.01 -0.06 -0.18 -0.09 0.20 0.13 -0.05 0.05 43 1 0.01 0.02 0.02 0.10 -0.13 -0.12 0.01 -0.10 -0.04 25 26 27 A A A Frequencies -- 373.5814 398.5122 404.3853 Red. masses -- 8.1915 4.0361 2.9606 Frc consts -- 0.6736 0.3777 0.2852 IR Inten -- 1.5160 13.8488 0.0109 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.09 -0.03 -0.17 0.07 -0.12 0.09 0.00 -0.00 0.00 3 9 -0.09 0.05 0.19 -0.05 -0.08 -0.00 0.00 0.00 0.00 4 8 -0.00 0.01 -0.00 0.09 -0.09 0.15 -0.00 -0.01 0.01 5 1 -0.00 0.02 0.05 0.10 -0.15 -0.16 -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 0.01 -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 0.00 0.05 -0.16 0.04 -0.01 0.01 -0.00 14 6 0.02 0.00 0.00 0.02 -0.05 0.00 -0.00 -0.01 -0.00 15 6 0.11 0.02 -0.09 0.03 0.00 -0.04 -0.00 -0.00 -0.00 16 6 -0.10 0.01 0.04 -0.06 0.13 -0.03 0.00 0.00 -0.00 17 6 -0.25 -0.02 0.09 -0.05 0.15 -0.03 0.00 0.00 -0.00 18 6 -0.30 -0.02 0.20 -0.05 0.16 -0.10 -0.00 0.01 -0.00 19 6 0.32 -0.08 -0.21 -0.04 0.10 -0.04 0.00 0.00 0.00 20 6 0.31 -0.00 -0.16 -0.02 0.01 -0.08 0.00 -0.00 -0.00 21 6 0.05 -0.00 0.01 0.01 -0.02 -0.02 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 23 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -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 -0.02 -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 0.00 -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 0.01 0.02 0.05 -0.09 -0.05 -0.00 0.00 0.00 33 1 -0.03 0.00 0.01 -0.06 0.10 0.12 0.01 -0.01 -0.01 34 1 -0.10 0.01 0.09 -0.16 0.13 -0.11 0.00 0.00 -0.01 35 1 -0.48 0.06 0.37 -0.00 0.18 -0.11 -0.00 0.01 0.00 36 1 0.08 -0.00 0.02 0.00 -0.02 -0.04 0.00 -0.00 -0.00 37 1 0.03 0.01 0.01 0.00 0.01 -0.00 0.04 -0.00 0.00 38 1 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.46 -0.06 -0.09 39 1 0.00 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 0.09 42 1 0.00 0.01 -0.01 0.26 -0.28 0.37 -0.03 0.02 -0.03 43 1 0.03 0.01 -0.01 -0.08 -0.49 -0.18 0.01 0.04 0.01 28 29 30 A A A Frequencies -- 409.8866 448.7820 449.7734 Red. masses -- 2.5991 5.7563 8.4021 Frc consts -- 0.2573 0.6831 1.0014 IR Inten -- 1.2520 19.3264 126.4226 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 0.01 -0.01 2 9 0.03 -0.08 0.06 -0.04 -0.05 -0.04 0.18 0.22 0.20 3 9 0.01 -0.01 -0.00 0.04 0.03 0.02 -0.22 -0.12 -0.21 4 8 -0.03 -0.10 0.08 0.05 -0.02 -0.04 -0.06 -0.01 -0.06 5 1 -0.03 -0.10 -0.02 0.07 -0.11 -0.30 -0.07 0.10 -0.51 6 7 -0.01 0.02 -0.02 -0.02 -0.01 -0.03 0.00 0.00 -0.01 7 7 0.02 -0.03 0.05 0.05 0.00 -0.03 0.00 -0.01 -0.00 8 7 0.03 -0.05 0.02 0.03 0.01 -0.01 0.00 -0.01 -0.00 9 7 -0.03 0.01 -0.01 0.02 -0.11 0.18 0.02 -0.02 0.05 10 7 0.01 0.00 0.01 0.07 0.03 -0.05 0.03 0.00 -0.02 11 6 -0.02 0.02 0.02 -0.01 -0.01 -0.04 -0.00 0.00 -0.01 12 6 0.03 -0.04 -0.02 0.04 0.01 -0.02 0.00 -0.01 -0.01 13 6 -0.10 0.14 -0.05 -0.02 -0.04 0.02 0.01 0.03 0.00 14 6 -0.04 -0.09 -0.01 -0.06 -0.00 0.06 0.01 -0.01 0.01 15 6 -0.02 -0.02 -0.00 -0.05 0.01 0.05 0.03 -0.10 0.03 16 6 0.02 0.06 -0.07 0.03 0.04 -0.05 0.06 -0.15 0.11 17 6 -0.01 0.08 -0.03 -0.03 0.00 -0.06 0.11 0.06 0.26 18 6 -0.03 0.09 -0.02 -0.03 0.01 -0.01 -0.04 0.02 0.09 19 6 0.02 0.02 -0.00 0.04 -0.06 -0.01 0.07 0.15 -0.14 20 6 0.01 -0.01 -0.01 -0.00 0.01 0.06 -0.06 -0.12 -0.23 21 6 0.10 -0.04 0.01 -0.07 -0.01 0.10 -0.04 -0.02 0.02 22 6 0.01 0.00 0.00 0.03 0.01 0.14 0.01 -0.01 0.04 23 6 0.03 0.01 -0.01 0.11 -0.15 0.02 0.03 -0.03 0.00 24 6 -0.03 0.00 -0.01 -0.06 -0.15 0.10 -0.02 -0.03 0.03 25 6 -0.02 -0.01 -0.00 -0.18 0.11 -0.03 -0.07 0.02 -0.00 26 6 0.02 -0.00 0.01 0.00 0.11 -0.07 -0.00 0.02 -0.01 27 6 0.00 0.00 0.00 0.11 0.01 -0.03 0.04 0.00 0.00 28 6 -0.02 0.00 -0.00 -0.05 -0.04 -0.03 -0.02 -0.01 -0.01 29 6 0.03 0.00 0.00 0.07 0.09 0.07 0.03 0.03 0.02 30 6 -0.00 -0.01 -0.00 -0.02 0.17 0.01 -0.01 0.04 0.00 31 6 -0.03 0.00 -0.00 -0.13 -0.14 -0.04 -0.05 -0.03 -0.02 32 1 -0.05 0.06 0.04 -0.03 -0.02 -0.05 -0.01 0.01 -0.00 33 1 0.06 -0.07 -0.07 0.07 0.01 -0.01 0.01 -0.01 -0.02 34 1 -0.00 0.06 -0.12 0.08 0.04 -0.09 0.01 -0.14 -0.07 35 1 -0.03 0.14 0.01 -0.02 0.08 0.03 -0.18 -0.24 0.04 36 1 0.26 -0.03 0.00 -0.11 -0.01 0.07 -0.09 -0.02 -0.01 37 1 0.08 0.02 0.00 0.20 -0.25 -0.11 0.05 -0.05 -0.03 38 1 0.05 -0.00 0.02 0.12 0.14 -0.17 0.04 0.03 -0.03 39 1 0.01 0.01 0.01 0.25 -0.01 -0.04 0.09 0.01 0.01 40 1 0.06 0.01 0.00 0.20 0.09 0.22 0.08 0.03 0.06 41 1 0.00 -0.01 -0.00 0.07 0.23 0.06 0.03 0.05 0.02 42 1 -0.42 0.28 -0.37 0.06 -0.08 0.12 -0.07 0.07 -0.08 43 1 0.11 0.53 0.17 -0.09 -0.14 -0.03 0.08 0.12 0.04 31 32 33 A A A Frequencies -- 457.6887 482.1126 489.5351 Red. masses -- 5.5836 4.5645 1.2014 Frc consts -- 0.6891 0.6251 0.1696 IR Inten -- 0.6155 15.1541 24.7973 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 -0.01 2 9 0.00 -0.00 0.02 -0.02 0.01 -0.01 0.01 0.02 0.02 3 9 -0.01 -0.02 -0.02 0.04 0.00 -0.03 -0.01 -0.03 -0.01 4 8 0.00 -0.03 -0.03 0.06 -0.01 0.04 0.02 -0.01 -0.02 5 1 0.01 -0.05 0.04 0.07 -0.08 -0.48 0.04 -0.13 0.97 6 7 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.01 7 7 0.02 -0.00 -0.01 0.03 0.00 -0.00 0.01 0.01 -0.00 8 7 0.01 0.00 -0.00 0.03 0.01 0.00 0.00 0.01 -0.00 9 7 -0.09 -0.07 0.08 0.01 0.05 -0.06 0.00 -0.00 -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 0.00 0.01 0.01 0.01 0.01 13 6 -0.01 -0.00 0.00 -0.05 -0.05 -0.01 -0.02 -0.02 -0.00 14 6 -0.01 -0.03 0.05 -0.06 0.02 -0.01 -0.01 -0.01 0.00 15 6 -0.05 -0.01 0.05 -0.23 0.05 0.15 -0.03 0.02 0.01 16 6 0.04 0.02 -0.04 0.14 -0.01 -0.08 0.03 -0.00 -0.01 17 6 0.01 0.03 -0.02 0.01 -0.02 -0.00 0.04 0.00 -0.01 18 6 -0.05 0.04 -0.00 -0.09 -0.02 0.09 -0.03 0.01 0.01 19 6 0.05 -0.01 -0.05 0.24 0.01 -0.16 0.02 0.02 -0.04 20 6 -0.03 -0.01 -0.00 -0.20 0.06 0.13 -0.02 0.02 -0.01 21 6 0.05 -0.02 0.09 0.02 -0.00 0.00 0.01 0.00 -0.01 22 6 -0.12 -0.01 0.05 0.00 -0.02 -0.03 0.01 0.01 0.00 23 6 -0.13 -0.10 -0.04 -0.00 0.07 -0.01 0.02 -0.01 0.00 24 6 0.06 -0.08 0.08 0.00 0.06 -0.04 0.01 -0.01 -0.00 25 6 0.26 0.11 0.06 -0.00 -0.04 -0.01 -0.01 -0.00 -0.02 26 6 0.02 0.07 -0.03 -0.00 -0.03 0.01 -0.00 0.01 -0.01 27 6 -0.16 -0.02 -0.06 0.00 -0.00 0.01 0.01 0.00 -0.01 28 6 0.10 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 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 0.27 -0.04 0.05 -0.01 0.05 0.00 -0.02 -0.00 0.01 32 1 -0.02 -0.00 -0.01 -0.03 -0.01 -0.01 -0.00 -0.01 -0.00 33 1 0.03 0.00 -0.00 0.05 0.01 0.02 0.01 0.01 0.01 34 1 0.06 0.02 -0.08 0.40 -0.02 -0.21 0.02 0.00 0.08 35 1 -0.11 0.05 0.04 -0.22 -0.02 0.17 -0.11 -0.02 0.05 36 1 0.18 -0.01 0.09 0.07 -0.00 0.04 -0.00 0.00 -0.03 37 1 -0.18 -0.17 -0.14 -0.02 0.11 0.05 0.04 -0.02 -0.00 38 1 -0.14 0.06 -0.14 -0.00 -0.04 0.05 0.00 0.01 -0.01 39 1 -0.40 -0.07 -0.13 0.01 0.01 0.02 0.03 -0.00 -0.01 40 1 -0.42 -0.01 0.02 0.02 -0.02 -0.05 0.03 0.00 -0.00 41 1 -0.19 0.10 -0.01 0.01 -0.06 -0.01 0.00 0.01 0.00 42 1 -0.04 0.01 -0.00 0.09 -0.12 0.14 -0.01 -0.03 0.03 43 1 0.03 0.02 0.00 -0.19 -0.21 -0.05 -0.03 -0.04 -0.01 34 35 36 A A A Frequencies -- 538.0552 542.1609 555.5111 Red. masses -- 5.8633 7.5424 6.6991 Frc consts -- 1.0001 1.3062 1.2180 IR Inten -- 349.2223 26.1073 6.7336 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.01 -0.04 -0.03 0.16 0.13 -0.08 -0.03 -0.01 2 9 -0.04 0.04 -0.04 -0.02 0.02 -0.02 0.02 0.00 0.02 3 9 0.06 -0.05 0.10 0.02 -0.03 0.05 -0.00 0.03 -0.00 4 8 0.06 -0.10 0.08 0.02 -0.04 0.04 0.05 0.01 -0.01 5 1 0.09 -0.27 -0.19 0.03 -0.09 -0.37 0.08 -0.15 -0.04 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 0.02 -0.17 -0.01 -0.03 10 7 0.03 -0.04 -0.10 -0.06 0.11 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 0.01 0.00 0.00 0.03 0.00 0.00 13 6 -0.13 -0.03 -0.03 -0.05 -0.01 -0.01 -0.13 -0.03 -0.02 14 6 -0.11 -0.03 -0.05 -0.04 -0.02 -0.02 -0.11 0.04 -0.05 15 6 -0.01 0.16 -0.08 -0.00 0.08 -0.03 -0.03 -0.02 -0.03 16 6 0.02 -0.06 0.09 0.01 -0.02 0.05 0.01 -0.04 -0.02 17 6 0.08 -0.14 0.02 0.04 -0.07 0.01 -0.01 -0.01 0.03 18 6 0.03 -0.14 0.04 0.02 -0.07 0.01 0.03 -0.01 0.03 19 6 -0.13 0.27 -0.06 -0.07 0.12 -0.03 -0.01 0.01 0.05 20 6 0.05 0.20 -0.15 0.03 0.09 -0.07 0.06 -0.02 -0.03 21 6 0.05 -0.06 -0.01 0.02 -0.04 0.00 0.01 0.07 -0.00 22 6 -0.06 -0.03 -0.01 -0.04 -0.02 0.01 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 0.03 0.04 0.02 -0.12 -0.06 -0.17 -0.01 -0.04 25 6 -0.02 0.03 0.09 0.05 -0.06 -0.20 -0.02 -0.01 -0.01 26 6 -0.02 -0.01 0.09 0.04 0.03 -0.21 0.11 0.01 0.02 27 6 -0.01 -0.02 0.08 0.03 0.05 -0.20 -0.10 -0.01 -0.02 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 -0.12 -0.12 -0.09 -0.02 -0.02 30 6 -0.02 0.05 0.06 0.05 -0.10 -0.15 0.11 0.01 0.02 31 6 0.02 -0.02 -0.10 -0.04 0.01 0.24 0.28 0.04 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 -0.02 0.12 0.00 -0.04 -0.01 35 1 -0.08 -0.38 -0.03 -0.04 -0.19 -0.02 0.09 -0.02 -0.01 36 1 0.32 -0.06 0.05 0.15 -0.04 0.04 -0.33 0.06 -0.08 37 1 0.05 0.03 -0.03 0.02 -0.17 0.01 0.25 0.02 0.07 38 1 -0.02 -0.01 0.05 0.03 0.02 -0.14 0.28 0.03 0.06 39 1 -0.04 0.04 0.13 0.07 -0.09 -0.31 -0.01 -0.00 -0.01 40 1 -0.04 0.04 0.12 0.06 -0.08 -0.28 0.01 -0.00 -0.00 41 1 -0.02 0.03 0.04 0.03 -0.05 -0.11 0.27 0.03 0.05 42 1 -0.14 -0.04 0.03 -0.06 -0.01 0.01 -0.02 -0.08 0.09 43 1 -0.18 -0.05 -0.01 -0.07 -0.01 -0.00 -0.27 -0.15 -0.03 37 38 39 A A A Frequencies -- 563.6365 572.5452 577.0822 Red. masses -- 4.0152 7.1217 3.6086 Frc consts -- 0.7515 1.3755 0.7081 IR Inten -- 38.9115 4.3592 30.5544 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 0.01 -0.00 0.05 -0.00 0.02 0.01 -0.00 2 9 -0.02 -0.01 0.06 -0.01 0.00 -0.00 -0.03 -0.00 -0.00 3 9 -0.06 0.04 -0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.01 4 8 0.07 0.06 -0.04 -0.01 0.00 0.00 -0.03 -0.01 0.01 5 1 0.11 -0.13 -0.20 -0.01 0.03 -0.02 -0.05 0.10 -0.04 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 0.01 0.04 0.01 0.02 -0.04 0.00 0.10 0.01 0.01 10 7 0.01 0.01 0.02 -0.01 -0.14 0.06 -0.08 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 0.08 0.02 0.01 14 6 -0.11 0.06 0.01 0.01 -0.00 0.02 0.07 -0.02 0.02 15 6 -0.09 -0.06 0.04 -0.00 0.00 0.02 -0.01 0.01 0.04 16 6 -0.08 -0.01 -0.00 -0.01 0.01 0.01 -0.04 0.03 0.03 17 6 0.22 0.02 -0.15 0.04 -0.00 -0.03 0.12 -0.01 -0.10 18 6 -0.01 0.04 0.06 -0.02 0.00 -0.01 -0.04 0.01 0.00 19 6 -0.02 -0.06 0.10 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 20 6 0.18 -0.10 -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 -0.01 22 6 -0.08 0.04 -0.01 -0.01 -0.04 0.00 -0.14 -0.03 -0.03 23 6 -0.02 0.02 -0.01 0.00 -0.03 0.02 0.01 0.01 0.00 24 6 0.02 0.02 -0.01 -0.00 -0.03 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 -0.01 -0.01 -0.02 -0.00 0.13 -0.02 0.04 -0.01 0.02 27 6 0.02 0.00 -0.02 -0.00 -0.21 0.12 -0.02 0.02 -0.01 28 6 0.03 0.01 0.01 -0.02 -0.17 0.06 -0.21 -0.01 -0.05 29 6 0.02 -0.01 -0.01 0.02 -0.25 0.03 -0.03 0.03 -0.00 30 6 -0.01 -0.02 -0.01 0.01 0.10 -0.07 0.05 -0.00 0.03 31 6 -0.06 0.01 0.00 0.01 0.52 -0.17 0.24 -0.02 0.06 32 1 -0.04 -0.01 -0.02 0.00 0.00 -0.00 0.02 0.00 0.01 33 1 0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.01 34 1 -0.39 -0.00 0.08 -0.05 0.02 0.04 -0.16 0.04 0.09 35 1 -0.34 0.10 0.34 -0.09 0.00 0.04 -0.26 0.01 0.16 36 1 0.27 0.10 0.13 -0.02 -0.03 0.04 0.07 -0.04 0.01 37 1 -0.03 0.06 0.03 0.01 -0.07 -0.03 -0.06 0.01 -0.01 38 1 -0.06 -0.02 -0.02 0.09 0.16 -0.21 0.41 0.03 0.11 39 1 -0.02 -0.01 -0.03 0.09 -0.36 0.01 0.33 0.09 0.08 40 1 -0.02 -0.01 -0.03 0.03 -0.28 0.23 0.31 0.07 0.05 41 1 -0.06 -0.02 -0.02 0.02 0.26 0.07 0.41 0.02 0.08 42 1 0.03 -0.10 0.13 0.01 0.01 -0.01 0.03 0.04 -0.05 43 1 -0.29 -0.19 -0.03 0.04 0.02 0.01 0.16 0.08 0.02 40 41 42 A A A Frequencies -- 584.1985 598.1307 631.9962 Red. masses -- 3.7183 7.5961 8.7665 Frc consts -- 0.7477 1.6012 2.0630 IR Inten -- 23.6008 52.8690 322.8665 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 -0.00 0.01 -0.11 -0.09 -0.01 0.21 0.01 2 9 -0.05 -0.01 -0.01 -0.01 0.09 -0.02 0.06 0.12 0.08 3 9 -0.00 -0.01 0.01 0.03 -0.09 0.07 0.01 -0.02 0.03 4 8 -0.05 -0.02 0.03 -0.02 -0.06 -0.05 0.04 0.11 0.05 5 1 -0.09 0.17 -0.17 -0.03 -0.02 -0.14 0.06 -0.01 0.03 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 0.04 -0.01 -0.03 0.08 -0.00 0.03 8 7 0.01 -0.00 -0.00 -0.03 0.00 0.00 -0.07 -0.00 -0.02 9 7 -0.07 -0.05 -0.05 -0.06 0.18 0.06 0.07 -0.15 -0.21 10 7 0.04 0.00 -0.02 -0.01 0.02 0.07 0.01 -0.02 -0.07 11 6 0.01 0.01 0.02 -0.00 -0.01 -0.04 -0.02 0.00 0.01 12 6 -0.05 -0.00 0.01 0.04 0.01 -0.03 0.08 -0.01 0.02 13 6 0.11 0.02 -0.01 0.02 0.02 0.10 -0.12 -0.00 -0.05 14 6 0.10 -0.03 -0.02 0.01 -0.06 0.21 -0.07 0.08 -0.02 15 6 -0.03 0.02 0.06 0.05 0.09 0.17 -0.05 0.03 0.09 16 6 -0.08 0.03 0.06 0.09 0.15 0.10 0.08 0.08 0.02 17 6 0.22 -0.03 -0.16 0.02 0.01 0.00 -0.02 0.05 0.06 18 6 -0.06 -0.00 0.03 -0.13 -0.05 -0.21 -0.08 -0.03 -0.17 19 6 0.03 0.03 -0.04 -0.16 -0.16 -0.11 -0.11 -0.32 -0.01 20 6 -0.02 0.03 -0.00 0.07 0.04 -0.09 0.13 -0.06 -0.03 21 6 -0.02 -0.06 -0.06 -0.09 -0.09 0.18 0.04 -0.14 -0.02 22 6 0.20 -0.05 0.02 0.07 0.01 0.19 0.03 -0.32 -0.15 23 6 0.02 -0.01 0.02 0.02 0.13 -0.07 -0.02 0.02 0.06 24 6 -0.03 -0.02 -0.00 -0.01 0.11 -0.03 0.00 0.01 -0.05 25 6 0.07 0.01 0.03 0.03 -0.03 -0.03 -0.01 -0.02 0.03 26 6 -0.01 -0.00 0.03 0.02 -0.04 -0.07 -0.01 -0.02 0.08 27 6 -0.01 0.01 0.02 0.01 0.01 -0.08 -0.01 0.02 0.07 28 6 0.09 0.02 0.01 0.02 0.02 0.01 -0.00 0.01 -0.01 29 6 -0.00 0.02 0.01 0.01 -0.02 -0.03 -0.01 0.05 0.04 30 6 -0.02 0.00 0.01 0.01 -0.05 -0.02 -0.01 -0.02 0.06 31 6 -0.08 -0.05 -0.03 -0.03 0.05 0.04 0.02 -0.05 -0.04 32 1 0.03 0.01 0.02 -0.02 -0.01 -0.05 -0.03 0.00 0.01 33 1 -0.11 0.00 0.00 0.10 -0.01 -0.05 0.22 -0.01 0.04 34 1 -0.27 0.04 0.17 0.12 0.15 0.13 0.15 0.08 -0.03 35 1 -0.43 -0.01 0.29 -0.14 -0.13 -0.24 -0.02 -0.01 -0.19 36 1 -0.34 -0.07 -0.12 -0.32 -0.09 0.09 -0.02 -0.18 0.27 37 1 0.04 -0.04 -0.01 -0.04 0.22 0.04 0.04 -0.04 -0.02 38 1 -0.18 -0.03 -0.00 -0.02 -0.05 -0.05 -0.02 -0.03 0.12 39 1 -0.18 0.01 0.00 -0.02 -0.02 -0.11 -0.03 0.08 0.12 40 1 -0.16 0.00 -0.01 -0.02 -0.02 -0.10 -0.01 0.04 0.05 41 1 -0.16 -0.03 -0.03 -0.02 -0.06 -0.03 -0.00 -0.04 0.04 42 1 0.04 0.05 -0.09 -0.08 0.07 0.00 0.05 -0.08 0.07 43 1 0.20 0.11 0.01 0.19 0.13 0.08 -0.29 -0.17 -0.08 43 44 45 A A A Frequencies -- 649.5177 660.2877 662.9904 Red. masses -- 6.7316 4.1571 6.7004 Frc consts -- 1.6732 1.0678 1.7353 IR Inten -- 525.6489 49.0566 44.0825 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.07 0.06 0.00 0.01 0.00 -0.00 -0.02 0.03 2 9 0.05 0.12 0.08 0.02 0.03 0.03 0.02 0.03 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 -0.07 0.01 0.01 0.01 0.01 -0.00 -0.03 0.00 5 1 0.01 -0.10 -0.29 0.03 -0.08 0.03 -0.01 0.00 -0.11 6 7 0.01 0.01 0.03 0.13 -0.01 -0.01 -0.07 0.01 0.02 7 7 -0.04 0.01 0.01 -0.16 -0.01 -0.06 0.08 0.01 0.04 8 7 0.05 -0.00 -0.00 0.27 0.00 0.07 -0.13 -0.00 -0.04 9 7 -0.02 -0.03 0.02 0.09 -0.00 0.02 -0.02 -0.05 0.03 10 7 0.00 0.01 -0.03 0.00 -0.02 0.00 0.01 -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 -0.04 0.00 0.02 -0.18 0.01 -0.06 0.09 -0.00 0.04 13 6 -0.06 -0.03 -0.07 -0.02 0.01 0.06 -0.01 -0.02 -0.06 14 6 -0.00 -0.04 -0.10 -0.06 0.02 -0.02 0.03 -0.02 -0.04 15 6 0.08 0.04 -0.02 -0.02 0.01 0.00 0.08 0.00 -0.06 16 6 -0.00 0.08 0.08 0.01 0.01 -0.00 -0.03 0.02 0.03 17 6 0.07 0.01 0.02 0.00 0.01 0.01 0.04 0.00 -0.01 18 6 -0.13 -0.06 -0.15 -0.02 -0.01 -0.03 -0.04 -0.02 -0.03 19 6 -0.05 -0.24 -0.12 -0.02 -0.06 -0.01 0.01 -0.06 -0.05 20 6 -0.08 0.04 0.07 0.02 -0.00 0.00 -0.08 0.02 0.06 21 6 0.04 0.23 -0.16 -0.01 0.00 0.00 0.02 0.10 -0.07 22 6 -0.01 0.25 -0.10 -0.04 -0.01 -0.01 -0.00 0.10 -0.03 23 6 -0.01 -0.09 0.03 0.01 -0.01 0.01 0.01 -0.09 0.02 24 6 0.04 -0.08 0.02 -0.15 -0.02 -0.03 0.03 -0.06 0.02 25 6 -0.01 0.04 -0.01 0.01 -0.02 0.01 0.00 -0.05 0.02 26 6 -0.04 0.12 0.08 0.06 -0.07 -0.04 0.05 -0.21 -0.17 27 6 -0.02 -0.01 0.12 -0.01 0.01 -0.08 0.05 0.02 -0.25 28 6 -0.01 -0.03 0.01 0.03 0.02 0.00 -0.01 0.05 -0.02 29 6 0.02 -0.07 -0.05 -0.04 0.05 0.05 -0.06 0.18 0.19 30 6 0.01 0.05 -0.11 0.02 -0.02 0.10 -0.06 -0.05 0.28 31 6 0.01 -0.10 0.02 -0.01 0.07 -0.03 -0.01 0.23 -0.10 32 1 0.01 -0.00 0.02 -0.01 -0.00 -0.03 0.02 -0.00 0.03 33 1 -0.12 0.02 0.03 -0.63 0.00 -0.16 0.32 0.01 0.10 34 1 -0.02 0.08 0.09 0.01 0.01 0.00 -0.09 0.02 0.06 35 1 -0.20 -0.13 -0.13 -0.01 -0.02 -0.04 -0.08 -0.04 -0.02 36 1 0.18 0.26 -0.35 0.17 0.00 0.07 0.05 0.11 -0.15 37 1 -0.11 -0.10 0.02 0.37 -0.00 0.07 -0.09 -0.14 -0.06 38 1 -0.01 0.13 0.04 -0.04 -0.08 -0.04 0.06 -0.22 -0.11 39 1 0.01 -0.03 0.11 -0.13 0.00 -0.10 0.06 0.06 -0.22 40 1 0.04 -0.07 0.00 -0.15 0.04 0.01 -0.04 0.19 0.16 41 1 0.02 0.09 -0.08 -0.06 -0.04 0.07 -0.04 -0.07 0.27 42 1 -0.13 -0.01 -0.07 -0.02 -0.00 0.12 -0.04 -0.01 -0.10 43 1 -0.07 0.03 -0.02 -0.14 -0.00 0.14 0.04 0.01 -0.08 46 47 48 A A A Frequencies -- 663.8966 691.4825 692.2588 Red. masses -- 3.3236 3.8648 5.2693 Frc consts -- 0.8631 1.0888 1.4878 IR Inten -- 1.2171 46.9198 6.4768 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.02 -0.03 2 9 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 0.02 0.03 3 9 -0.00 0.00 0.01 0.01 0.00 -0.01 0.03 0.01 -0.02 4 8 0.00 -0.00 0.00 0.01 0.01 0.00 0.03 0.04 0.01 5 1 0.01 -0.02 -0.03 0.01 -0.02 -0.00 0.05 -0.08 -0.03 6 7 0.06 -0.00 0.01 0.25 -0.00 0.04 -0.10 -0.02 -0.07 7 7 -0.07 0.00 -0.02 0.22 0.00 0.03 -0.10 -0.02 -0.06 8 7 0.12 -0.00 0.02 -0.07 0.00 -0.01 0.05 0.01 0.05 9 7 -0.17 -0.03 -0.04 -0.02 0.00 -0.01 -0.06 0.01 -0.02 10 7 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 11 6 0.00 0.00 -0.00 -0.26 -0.00 -0.05 0.13 -0.02 -0.03 12 6 -0.08 0.00 -0.02 -0.11 0.01 -0.02 0.05 0.01 -0.04 13 6 -0.02 -0.01 -0.01 -0.04 -0.00 0.02 -0.12 0.02 0.11 14 6 -0.02 0.00 -0.02 -0.02 0.01 0.01 -0.09 0.03 0.02 15 6 -0.07 0.01 0.04 0.10 -0.01 -0.08 0.26 -0.02 -0.24 16 6 0.03 -0.01 -0.02 -0.03 -0.00 0.01 -0.09 -0.02 0.02 17 6 -0.02 -0.00 0.02 0.03 0.00 -0.02 0.08 0.00 -0.04 18 6 0.02 -0.00 -0.01 -0.02 -0.00 0.02 -0.07 -0.01 0.04 19 6 -0.03 0.01 0.02 0.03 -0.02 -0.02 0.08 -0.05 -0.05 20 6 0.06 -0.00 -0.05 -0.08 0.01 0.06 -0.21 0.03 0.15 21 6 0.04 0.01 0.02 0.00 -0.02 0.03 0.01 -0.08 0.10 22 6 0.07 -0.00 0.01 0.01 -0.03 0.02 0.04 -0.11 0.06 23 6 -0.03 -0.01 -0.01 -0.01 0.02 -0.00 -0.02 0.05 -0.01 24 6 0.29 0.02 0.06 0.02 0.01 0.01 0.07 0.05 0.02 25 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 26 6 -0.08 -0.04 -0.04 -0.01 -0.00 -0.00 -0.03 -0.01 -0.00 27 6 0.06 0.01 -0.02 0.00 -0.00 0.00 0.02 -0.00 0.01 28 6 -0.07 -0.00 -0.02 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 29 6 0.04 0.03 0.03 0.01 -0.00 -0.01 0.02 -0.01 -0.02 30 6 -0.07 -0.01 0.02 -0.00 -0.00 -0.01 -0.02 -0.01 -0.03 31 6 0.00 0.03 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.02 32 1 -0.02 -0.00 -0.01 -0.75 0.00 -0.14 0.34 -0.00 0.02 33 1 -0.28 0.01 -0.05 -0.35 0.01 -0.05 0.15 -0.02 -0.07 34 1 0.09 -0.01 -0.05 -0.17 -0.00 0.08 -0.44 -0.01 0.20 35 1 0.03 -0.01 -0.02 0.01 -0.00 -0.01 0.04 -0.01 -0.03 36 1 -0.17 -0.00 -0.03 0.05 -0.03 0.08 0.16 -0.09 0.27 37 1 -0.68 -0.06 -0.16 -0.04 0.02 -0.01 -0.13 0.06 -0.02 38 1 0.12 -0.01 0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 39 1 0.28 0.04 0.03 0.02 0.00 0.01 0.08 0.00 0.02 40 1 0.25 0.06 0.07 0.02 -0.00 -0.01 0.08 -0.00 -0.02 41 1 0.09 0.01 0.05 0.01 -0.00 -0.01 0.02 -0.01 -0.03 42 1 -0.02 -0.01 0.03 -0.03 -0.01 0.01 -0.11 0.00 0.17 43 1 -0.07 -0.01 0.03 -0.04 -0.01 0.02 -0.18 -0.02 0.12 49 50 51 A A A Frequencies -- 736.4970 740.8863 772.7312 Red. masses -- 2.3619 6.0427 4.9812 Frc consts -- 0.7548 1.9543 1.7524 IR Inten -- 22.3019 129.9736 18.4914 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.02 0.03 0.06 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.05 -0.05 -0.08 -0.06 -0.05 -0.10 3 9 -0.00 -0.00 -0.00 -0.05 -0.05 -0.05 -0.12 -0.12 -0.14 4 8 -0.00 -0.00 -0.00 -0.01 -0.08 -0.07 0.02 0.01 0.00 5 1 -0.00 -0.00 -0.01 0.00 -0.13 -0.05 0.04 -0.06 -0.03 6 7 0.00 -0.00 -0.00 0.02 -0.03 -0.12 -0.01 0.01 0.05 7 7 0.00 -0.00 -0.00 0.04 -0.04 -0.08 -0.02 0.03 0.02 8 7 -0.01 0.00 0.00 -0.07 0.02 0.09 0.07 -0.01 -0.03 9 7 -0.00 -0.00 -0.00 0.02 -0.11 -0.14 0.04 0.00 0.01 10 7 -0.01 -0.00 -0.01 0.02 -0.02 -0.06 -0.01 0.00 0.00 11 6 0.00 -0.00 -0.00 0.01 -0.04 -0.10 -0.00 0.02 0.04 12 6 0.00 0.00 -0.00 0.02 0.05 -0.08 -0.00 -0.02 0.03 13 6 0.01 0.00 0.02 -0.04 0.04 0.35 -0.12 -0.06 -0.18 14 6 0.00 -0.00 0.01 -0.02 -0.06 0.16 -0.01 0.01 -0.02 15 6 -0.00 0.00 0.01 0.07 0.01 0.10 0.17 0.09 0.07 16 6 0.00 0.01 0.00 0.04 0.08 0.06 0.09 0.23 0.12 17 6 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.01 -0.02 -0.01 18 6 0.00 0.00 -0.00 0.04 0.02 0.03 0.06 -0.01 0.11 19 6 -0.00 0.00 0.00 0.02 0.07 0.02 0.06 -0.03 0.07 20 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.04 21 6 -0.02 0.01 -0.01 -0.01 0.22 -0.01 0.02 0.01 0.02 22 6 0.03 0.01 0.00 0.06 0.03 -0.13 -0.04 -0.01 -0.01 23 6 -0.12 -0.01 -0.02 0.02 -0.04 0.01 0.09 0.01 0.02 24 6 0.00 -0.00 -0.00 0.03 -0.03 -0.08 -0.10 -0.00 -0.02 25 6 0.16 0.02 0.03 -0.01 -0.02 -0.04 0.07 0.01 0.02 26 6 -0.09 -0.01 -0.02 -0.01 0.05 0.04 -0.02 -0.01 -0.00 27 6 0.10 0.02 0.02 -0.02 0.04 0.04 0.04 -0.00 0.01 28 6 -0.18 -0.02 -0.04 0.01 0.01 0.02 -0.07 -0.01 -0.02 29 6 0.10 0.01 0.02 -0.02 -0.01 0.05 0.04 0.01 0.00 30 6 -0.10 -0.02 -0.02 0.00 -0.03 0.06 -0.02 0.00 -0.01 31 6 0.05 0.01 0.01 0.01 -0.02 -0.04 0.02 0.00 0.01 32 1 -0.00 0.00 -0.00 -0.02 -0.00 -0.10 0.02 -0.01 0.03 33 1 0.01 -0.00 -0.01 0.13 -0.02 -0.17 -0.16 0.02 0.07 34 1 0.02 0.00 -0.01 0.13 0.08 0.08 0.10 0.23 0.35 35 1 -0.01 0.00 0.01 0.00 0.05 0.07 0.15 0.11 0.12 36 1 0.06 0.01 -0.00 0.24 0.23 -0.02 -0.26 0.00 0.01 37 1 0.78 0.04 0.17 -0.13 -0.07 -0.05 -0.42 -0.02 -0.10 38 1 -0.27 -0.03 -0.04 0.00 0.04 0.11 -0.18 -0.03 -0.05 39 1 0.21 0.03 0.04 -0.03 0.04 0.04 -0.01 -0.00 0.00 40 1 0.24 0.03 0.05 -0.03 -0.01 0.04 -0.02 0.00 -0.01 41 1 -0.23 -0.03 -0.04 0.00 0.02 0.11 -0.19 -0.03 -0.05 42 1 0.00 0.01 0.01 -0.21 0.10 0.28 -0.13 -0.06 -0.16 43 1 0.02 0.01 0.01 0.09 0.15 0.36 -0.11 -0.02 -0.14 52 53 54 A A A Frequencies -- 774.2425 789.2508 809.6918 Red. masses -- 2.3600 6.7269 3.0450 Frc consts -- 0.8335 2.4689 1.1762 IR Inten -- 60.8563 18.7632 125.3385 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 0.00 2 9 -0.02 -0.01 -0.03 0.00 0.00 0.01 -0.01 -0.01 -0.01 3 9 -0.04 -0.04 -0.04 0.00 0.00 -0.00 0.05 0.04 0.05 4 8 0.00 0.01 0.00 0.00 0.04 0.01 -0.00 -0.07 -0.07 5 1 0.01 -0.02 -0.03 0.01 0.03 -0.01 0.00 -0.12 -0.06 6 7 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.02 0.01 0.04 7 7 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 8 7 0.02 -0.00 -0.01 0.02 -0.00 -0.02 0.05 -0.01 -0.04 9 7 -0.04 -0.00 -0.01 -0.02 0.14 0.03 0.04 -0.08 -0.06 10 7 0.01 0.00 0.00 0.05 -0.07 -0.18 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.00 0.01 0.03 12 6 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.04 -0.01 0.03 13 6 -0.03 -0.02 -0.05 -0.00 -0.00 -0.06 -0.01 -0.07 -0.12 14 6 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.12 15 6 0.05 0.03 0.02 0.00 0.00 -0.03 0.03 -0.07 0.01 16 6 0.03 0.07 0.04 0.00 -0.01 -0.01 0.02 -0.08 -0.03 17 6 -0.00 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 0.00 18 6 0.02 -0.01 0.03 -0.01 -0.00 0.01 -0.07 0.03 -0.01 19 6 0.02 -0.01 0.02 0.00 -0.00 0.00 -0.01 0.08 -0.04 20 6 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.03 -0.01 -0.01 21 6 -0.01 -0.00 -0.01 -0.00 -0.10 0.04 0.03 0.19 0.15 22 6 0.03 0.00 0.01 -0.02 0.03 0.08 -0.03 -0.08 -0.04 23 6 -0.16 -0.01 -0.03 0.02 -0.10 -0.04 -0.02 0.05 0.01 24 6 0.15 0.01 0.04 0.04 -0.05 -0.14 -0.00 0.03 -0.02 25 6 -0.12 -0.01 -0.02 0.04 -0.07 -0.19 -0.01 -0.00 -0.01 26 6 0.03 0.00 0.00 -0.04 0.31 0.01 0.00 0.01 0.01 27 6 -0.06 -0.01 -0.02 -0.03 0.24 -0.01 -0.00 0.01 0.00 28 6 0.12 0.01 0.02 -0.03 0.04 0.11 0.00 0.00 0.00 29 6 -0.07 -0.01 -0.01 -0.01 -0.19 0.15 -0.00 -0.01 0.00 30 6 0.03 0.00 0.01 -0.01 -0.21 0.20 0.00 -0.02 0.01 31 6 -0.04 -0.00 -0.01 0.03 -0.05 -0.13 0.00 -0.01 -0.00 32 1 0.00 -0.00 0.01 0.01 0.00 0.01 0.00 -0.02 0.02 33 1 -0.04 0.01 0.02 -0.05 0.00 0.02 -0.30 0.03 0.05 34 1 0.05 0.07 0.09 -0.10 -0.01 0.03 -0.38 -0.07 0.07 35 1 0.03 0.04 0.05 0.08 -0.00 -0.05 0.18 -0.05 -0.24 36 1 0.02 -0.00 0.01 -0.09 -0.11 0.04 -0.56 0.16 0.14 37 1 0.80 0.05 0.18 -0.04 -0.01 0.07 0.13 0.06 0.04 38 1 0.28 0.04 0.05 -0.11 0.26 0.29 -0.01 0.00 0.03 39 1 0.01 -0.00 -0.00 -0.00 0.11 -0.13 -0.01 0.01 0.01 40 1 0.03 0.01 0.01 0.02 -0.17 -0.03 0.01 -0.01 -0.01 41 1 0.31 0.04 0.06 -0.10 0.07 0.43 0.02 -0.01 0.01 42 1 -0.03 -0.02 -0.05 0.04 -0.02 -0.05 -0.09 -0.03 -0.20 43 1 -0.03 -0.00 -0.04 -0.03 -0.04 -0.08 0.13 0.05 -0.12 55 56 57 A A A Frequencies -- 830.5045 837.3296 841.0352 Red. masses -- 1.4347 1.5479 1.3803 Frc consts -- 0.5830 0.6394 0.5753 IR Inten -- 24.7885 40.3351 13.5604 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 -0.01 -0.00 5 1 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.02 -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 -0.03 0.00 0.00 0.00 -0.00 -0.00 9 7 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 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 -0.01 -0.00 0.00 13 6 -0.00 0.00 -0.01 0.03 0.03 0.03 0.01 0.00 -0.01 14 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 0.01 15 6 -0.00 -0.00 0.01 -0.03 0.01 0.03 -0.00 0.00 0.00 16 6 0.02 0.00 -0.01 0.04 0.02 -0.02 0.01 0.00 -0.01 17 6 0.01 0.00 -0.01 0.05 -0.00 -0.03 -0.01 -0.00 0.00 18 6 -0.04 -0.00 0.02 -0.12 -0.01 0.09 0.00 -0.00 -0.00 19 6 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 -0.00 0.00 0.00 21 6 0.02 0.01 0.01 -0.01 -0.04 -0.05 -0.02 0.01 -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 0.00 -0.01 -0.01 -0.04 -0.00 -0.01 25 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.07 0.01 0.01 26 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.11 -0.01 -0.02 27 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.09 -0.01 -0.02 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.01 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.04 0.00 0.01 30 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.02 -0.00 0.01 31 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.01 32 1 0.07 -0.01 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 33 1 0.91 -0.04 0.11 -0.24 0.00 -0.05 0.02 -0.00 0.01 34 1 -0.14 0.01 0.08 -0.25 0.03 0.16 -0.05 0.00 0.03 35 1 0.19 -0.02 -0.15 0.70 -0.04 -0.52 -0.01 -0.00 0.01 36 1 -0.15 0.00 -0.03 0.12 -0.03 -0.07 0.09 0.01 0.03 37 1 0.03 -0.00 -0.00 -0.01 -0.04 -0.04 -0.01 0.01 0.02 38 1 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.65 0.09 0.13 39 1 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.61 0.08 0.12 40 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.22 -0.03 -0.05 41 1 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.23 -0.03 -0.04 42 1 0.00 -0.00 0.00 0.08 0.01 0.05 0.02 0.00 -0.02 43 1 -0.02 -0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 -0.01 58 59 60 A A A Frequencies -- 845.4553 850.9585 861.3328 Red. masses -- 1.5342 1.7298 1.5854 Frc consts -- 0.6461 0.7380 0.6930 IR Inten -- 4.9502 77.6466 26.9097 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 9 -0.01 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.02 0.00 -0.00 -0.04 -0.02 -0.00 -0.00 0.00 5 1 -0.01 0.08 0.04 0.01 -0.13 0.05 -0.00 0.00 0.00 6 7 0.00 -0.01 -0.01 0.00 0.01 0.03 -0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.01 -0.00 0.02 0.01 0.00 -0.00 -0.00 8 7 -0.01 0.00 0.01 0.03 -0.01 -0.02 -0.00 0.00 0.00 9 7 0.02 0.01 0.01 -0.01 -0.03 -0.02 0.02 0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 12 6 0.01 0.01 -0.01 -0.03 -0.02 0.01 0.00 0.00 -0.00 13 6 -0.07 -0.01 0.03 0.07 -0.01 -0.07 -0.00 0.00 0.00 14 6 0.04 -0.01 -0.03 -0.05 0.01 0.05 0.00 0.00 -0.00 15 6 0.02 -0.01 -0.01 0.01 0.01 -0.03 -0.00 0.00 -0.00 16 6 -0.10 -0.01 0.07 -0.08 0.00 0.05 0.00 0.00 -0.00 17 6 0.06 0.00 -0.04 0.05 -0.00 -0.03 -0.00 -0.00 -0.00 18 6 -0.05 0.02 0.02 -0.04 0.01 0.03 0.00 -0.00 0.00 19 6 0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 21 6 0.10 -0.01 0.02 -0.13 0.05 0.02 0.00 -0.00 -0.00 22 6 -0.04 0.00 -0.01 0.05 -0.03 0.01 -0.00 0.00 -0.00 23 6 -0.00 -0.01 -0.01 0.00 0.03 0.02 0.02 -0.00 0.01 24 6 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.07 -0.01 -0.02 25 6 0.01 0.00 0.00 -0.00 0.00 -0.00 0.12 0.01 0.02 26 6 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.03 -0.00 -0.01 27 6 -0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 28 6 0.01 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 -0.00 -0.02 0.01 -0.10 -0.01 -0.02 31 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 -0.01 32 1 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 33 1 -0.03 0.01 -0.02 0.09 -0.01 0.05 -0.00 -0.00 -0.00 34 1 0.66 -0.04 -0.36 0.55 -0.02 -0.27 -0.00 0.00 0.00 35 1 0.18 0.01 -0.15 0.19 0.01 -0.13 -0.00 0.00 0.00 36 1 -0.51 -0.03 -0.12 0.59 0.07 0.23 -0.02 -0.00 -0.01 37 1 0.08 -0.01 0.01 -0.11 0.04 0.02 -0.07 -0.01 -0.01 38 1 0.09 0.01 0.02 -0.06 0.00 0.00 0.10 0.01 0.02 39 1 0.09 0.01 0.02 -0.05 -0.00 -0.03 0.12 0.01 0.02 40 1 -0.04 -0.00 -0.00 0.04 -0.01 -0.01 0.73 0.09 0.15 41 1 -0.03 -0.00 -0.01 0.02 -0.01 0.02 0.58 0.07 0.12 42 1 -0.11 -0.01 0.06 0.10 -0.00 -0.13 0.00 0.00 0.00 43 1 -0.07 0.01 0.05 0.11 0.01 -0.09 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 881.6840 883.1082 906.3785 Red. masses -- 1.9324 2.4354 4.6973 Frc consts -- 0.8850 1.1190 2.2736 IR Inten -- 158.8215 213.6550 52.4732 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.02 0.01 -0.00 -0.03 0.03 -0.00 -0.12 2 9 -0.02 -0.02 -0.03 0.02 0.02 0.04 -0.01 -0.01 -0.02 3 9 0.02 0.02 0.02 -0.03 -0.02 -0.03 0.01 0.00 0.01 4 8 0.02 0.08 0.00 -0.02 -0.12 -0.00 0.03 0.11 0.02 5 1 0.02 0.08 0.00 -0.03 -0.09 -0.00 0.02 0.17 -0.02 6 7 0.03 -0.01 0.01 0.03 -0.00 -0.01 0.00 -0.01 -0.01 7 7 0.02 0.02 0.00 0.02 -0.03 0.01 0.00 0.02 -0.01 8 7 0.03 -0.00 -0.00 -0.02 0.01 0.01 -0.01 -0.00 0.02 9 7 -0.00 0.02 -0.01 0.01 -0.03 0.01 0.00 -0.13 0.04 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 -0.16 0.00 -0.02 -0.14 -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 -0.06 -0.05 -0.02 0.08 0.08 0.04 -0.09 -0.10 0.04 14 6 0.03 -0.04 0.04 -0.03 0.05 -0.05 0.10 -0.07 -0.03 15 6 0.04 -0.05 0.05 -0.06 0.07 -0.07 -0.01 -0.02 0.06 16 6 0.01 -0.03 0.03 -0.02 0.05 -0.04 0.04 -0.02 0.01 17 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 18 6 -0.02 0.04 -0.04 0.03 -0.06 0.06 -0.03 0.03 -0.01 19 6 -0.00 0.05 -0.02 0.01 -0.06 0.02 -0.00 0.04 -0.01 20 6 -0.02 -0.03 -0.01 0.02 0.04 0.01 0.00 -0.01 -0.01 21 6 -0.04 -0.04 -0.02 0.06 0.05 0.03 -0.01 0.01 -0.11 22 6 0.02 0.01 0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.02 23 6 0.02 -0.03 -0.05 -0.02 0.03 0.07 -0.07 0.11 0.27 24 6 0.01 -0.01 -0.03 -0.01 0.01 0.04 -0.05 0.05 0.18 25 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.03 0.07 26 6 -0.00 -0.02 0.01 0.00 0.02 -0.01 -0.00 0.07 -0.04 27 6 -0.00 -0.02 0.02 0.00 0.02 -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 0.03 0.00 0.01 -0.03 -0.00 0.02 -0.14 -0.02 30 6 -0.00 0.02 -0.01 0.00 -0.03 0.01 0.01 -0.09 0.02 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 0.89 -0.03 0.15 0.81 0.02 0.15 0.01 -0.03 -0.01 33 1 -0.06 0.01 0.01 -0.08 -0.01 -0.04 -0.01 0.03 0.00 34 1 -0.00 -0.04 -0.02 0.00 0.05 0.03 -0.12 -0.02 0.06 35 1 -0.05 0.01 -0.05 0.06 -0.01 0.07 0.12 0.00 -0.13 36 1 0.21 -0.03 -0.03 -0.28 0.03 0.03 0.18 0.03 -0.25 37 1 0.00 -0.05 -0.09 -0.00 0.07 0.13 -0.13 0.24 0.45 38 1 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.02 0.07 0.02 39 1 -0.00 -0.00 0.04 0.00 0.00 -0.05 0.01 0.00 -0.20 40 1 -0.00 0.02 0.03 0.00 -0.03 -0.04 0.04 -0.13 -0.14 41 1 0.00 0.02 -0.01 -0.00 -0.03 0.01 0.01 -0.11 0.02 42 1 -0.16 -0.02 -0.05 0.23 0.03 0.10 -0.35 -0.01 -0.04 43 1 0.01 0.03 0.00 -0.03 -0.05 -0.01 0.05 0.11 0.13 64 65 66 A A A Frequencies -- 930.7370 938.4648 963.3250 Red. masses -- 3.4815 4.4341 6.4017 Frc consts -- 1.7770 2.3009 3.5002 IR Inten -- 357.3009 50.2546 17.7648 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.02 0.01 -0.09 -0.00 -0.00 0.00 2 9 -0.04 -0.03 -0.06 -0.03 -0.03 -0.05 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 -0.07 -0.01 0.00 0.01 0.00 5 1 -0.06 0.06 0.07 -0.03 -0.01 -0.00 0.01 -0.02 -0.01 6 7 0.00 0.01 -0.01 -0.00 0.02 0.00 -0.05 0.35 0.29 7 7 -0.00 -0.07 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 -0.10 0.05 -0.00 0.18 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 -0.00 0.04 0.13 -0.29 12 6 0.01 -0.03 -0.01 0.00 -0.03 -0.00 -0.01 -0.15 0.16 13 6 -0.02 0.20 -0.04 -0.02 0.12 -0.04 0.00 -0.03 0.05 14 6 -0.01 0.07 -0.09 -0.02 0.04 0.01 -0.01 -0.00 -0.00 15 6 0.10 -0.09 0.10 0.06 -0.05 0.05 -0.00 -0.00 0.00 16 6 0.05 -0.03 0.10 0.03 -0.06 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 -0.04 0.08 -0.08 -0.03 0.08 -0.05 -0.00 -0.00 0.00 19 6 0.00 0.05 -0.02 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 -0.03 -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 0.11 -0.11 -0.05 -0.21 0.31 0.00 0.01 -0.00 24 6 -0.02 0.02 0.09 0.03 -0.02 -0.11 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.05 -0.00 0.00 0.00 26 6 -0.00 0.04 -0.02 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.00 0.05 -0.05 0.01 -0.06 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 -0.07 -0.01 -0.01 0.07 0.01 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 -0.03 0.08 0.04 -0.02 0.04 0.01 0.12 -0.14 -0.43 33 1 -0.01 -0.06 -0.07 -0.00 -0.05 -0.04 -0.01 -0.45 -0.35 34 1 0.04 -0.03 0.09 0.04 -0.07 0.06 -0.01 0.00 -0.00 35 1 -0.13 0.04 -0.04 -0.06 0.07 -0.04 0.00 -0.01 -0.00 36 1 0.07 -0.01 -0.03 0.03 0.00 0.05 -0.04 -0.01 -0.04 37 1 0.05 0.03 -0.24 -0.14 -0.00 0.62 0.00 0.00 -0.01 38 1 -0.00 0.04 -0.04 0.01 -0.06 0.10 -0.01 0.00 -0.00 39 1 0.03 0.01 -0.08 -0.07 -0.02 0.08 0.01 0.00 -0.00 40 1 0.02 -0.06 -0.06 -0.03 0.07 0.06 0.00 -0.00 -0.00 41 1 -0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 -0.00 -0.00 42 1 0.43 -0.00 0.34 0.28 -0.01 0.19 -0.01 -0.01 -0.02 43 1 -0.44 -0.31 -0.20 -0.26 -0.19 -0.15 -0.03 0.02 0.12 67 68 69 A A A Frequencies -- 967.4805 987.0659 995.9949 Red. masses -- 1.3202 1.3170 3.5090 Frc consts -- 0.7280 0.7560 2.0509 IR Inten -- 0.6622 0.1358 156.7669 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 -0.06 -0.02 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.12 0.60 0.04 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.10 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.02 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.21 0.07 -0.06 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.29 -0.04 0.14 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.02 -0.08 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.06 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 -0.09 0.03 0.01 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 25 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 26 6 0.11 0.01 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 27 6 -0.12 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 0.00 0.00 0.11 0.01 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 -0.04 0.10 0.03 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.03 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.10 0.02 -0.16 35 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.12 -0.05 -0.00 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.21 0.04 0.03 37 1 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 38 1 -0.63 -0.09 -0.12 0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.72 0.09 0.14 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 40 1 0.02 0.00 0.00 -0.63 -0.08 -0.13 0.00 0.02 0.01 41 1 -0.01 -0.00 -0.00 0.73 0.08 0.14 -0.01 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.07 0.33 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.20 -0.27 70 71 72 A A A Frequencies -- 1022.0450 1032.9313 1035.9799 Red. masses -- 3.5499 3.7867 3.4043 Frc consts -- 2.1848 2.3804 2.1527 IR Inten -- 87.7152 610.4690 167.7677 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -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 -0.01 -0.01 -0.01 4 8 0.00 -0.15 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.00 5 1 -0.08 0.27 0.02 -0.02 0.07 0.12 -0.00 0.01 -0.04 6 7 -0.00 -0.02 0.01 -0.00 -0.03 0.01 -0.00 -0.04 0.02 7 7 0.01 0.17 -0.05 0.01 0.19 -0.04 0.01 0.20 -0.04 8 7 -0.03 -0.06 0.01 -0.01 -0.03 -0.01 0.01 -0.03 -0.02 9 7 -0.01 0.06 0.04 -0.00 0.03 0.01 0.01 -0.06 -0.01 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 0.05 -0.01 0.02 0.06 12 6 0.01 -0.04 -0.00 0.01 -0.14 -0.02 0.01 -0.18 -0.03 13 6 -0.06 -0.09 0.07 -0.01 0.04 0.03 -0.01 0.08 0.01 14 6 0.17 0.18 -0.18 0.02 0.02 -0.06 -0.02 -0.05 0.12 15 6 -0.04 0.04 0.01 0.05 -0.14 0.09 -0.01 0.04 -0.04 16 6 0.03 -0.10 0.03 -0.04 0.22 -0.08 -0.00 -0.04 0.01 17 6 0.02 0.00 0.02 -0.03 -0.00 -0.04 0.00 0.00 0.00 18 6 -0.03 0.09 -0.03 0.03 -0.18 0.06 0.00 0.03 -0.00 19 6 0.01 -0.05 0.02 -0.01 0.10 -0.04 0.00 -0.02 0.01 20 6 0.03 0.03 0.01 -0.05 -0.11 -0.04 0.01 0.03 0.01 21 6 -0.05 0.04 0.02 -0.01 0.02 0.02 0.03 -0.04 -0.03 22 6 0.01 -0.06 0.01 0.00 -0.03 -0.01 -0.01 0.05 0.00 23 6 0.01 -0.02 -0.02 -0.00 -0.04 0.02 -0.00 0.05 0.00 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 0.00 -0.04 0.01 -0.01 0.14 -0.03 27 6 0.00 -0.00 -0.00 -0.00 0.04 -0.02 0.00 -0.13 0.07 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 29 6 0.00 0.00 -0.00 0.01 -0.05 0.01 -0.01 0.15 -0.03 30 6 -0.00 -0.00 0.00 -0.00 0.04 -0.02 0.00 -0.12 0.06 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.03 -0.21 -0.09 0.01 -0.22 -0.07 -0.00 -0.23 -0.07 33 1 0.02 -0.07 -0.04 0.00 -0.22 -0.14 -0.00 -0.27 -0.18 34 1 0.00 -0.09 0.21 -0.12 0.22 -0.39 0.03 -0.05 0.04 35 1 0.10 0.24 -0.04 -0.09 -0.53 -0.07 0.01 0.10 0.04 36 1 0.11 0.01 0.51 0.05 0.02 0.10 -0.04 -0.02 -0.30 37 1 0.02 -0.08 -0.10 -0.01 -0.04 0.03 -0.01 0.09 0.06 38 1 0.01 0.01 -0.03 -0.01 -0.06 0.09 0.03 0.18 -0.25 39 1 -0.00 -0.01 -0.01 -0.02 0.10 0.03 0.06 -0.32 -0.08 40 1 0.00 0.00 -0.01 -0.01 -0.06 0.06 0.03 0.19 -0.24 41 1 0.00 -0.01 0.00 -0.02 0.11 0.04 0.05 -0.34 -0.11 42 1 -0.17 -0.01 -0.17 0.05 0.01 0.09 0.15 0.01 0.16 43 1 -0.09 0.19 0.36 -0.18 -0.04 0.09 -0.12 -0.08 -0.05 73 74 75 A A A Frequencies -- 1036.9408 1090.8075 1138.8297 Red. masses -- 3.2211 2.0451 1.3374 Frc consts -- 2.0406 1.4337 1.0219 IR Inten -- 156.6942 20.5302 16.6964 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.02 0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 5 1 -0.00 -0.00 0.07 -0.01 0.04 0.02 0.00 -0.02 -0.00 6 7 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.13 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 -0.01 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 9 7 -0.01 0.02 0.03 -0.00 -0.13 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 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.12 0.02 0.00 0.02 0.00 -0.00 -0.00 -0.00 13 6 0.01 -0.06 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.02 0.04 -0.14 0.01 0.02 -0.06 -0.00 -0.00 0.01 15 6 0.02 -0.07 0.06 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 -0.01 0.10 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.07 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.05 -0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.02 -0.06 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 -0.02 0.04 0.02 -0.01 -0.02 0.02 0.00 0.01 -0.01 22 6 0.00 -0.04 0.00 -0.02 0.05 0.06 0.01 -0.02 -0.02 23 6 -0.00 -0.01 0.01 0.00 0.11 -0.05 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 -0.01 0.03 -0.06 -0.13 -0.01 -0.03 0.05 26 6 -0.01 0.15 -0.04 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 0.00 -0.14 0.07 -0.00 -0.02 0.04 0.01 0.03 -0.08 28 6 0.01 -0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 -0.01 0.15 -0.04 -0.02 0.07 0.04 -0.01 0.03 0.05 30 6 0.00 -0.14 0.07 0.00 0.04 -0.04 0.01 0.01 -0.07 31 6 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 0.00 0.15 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.00 0.19 0.12 -0.00 0.03 0.02 0.00 -0.00 -0.00 34 1 -0.05 0.10 -0.13 -0.00 0.01 0.01 -0.01 -0.00 -0.01 35 1 -0.03 -0.23 -0.06 -0.00 -0.03 -0.02 -0.00 -0.00 -0.00 36 1 0.05 0.02 0.26 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 -0.00 -0.02 -0.00 -0.16 0.59 0.59 0.00 -0.02 -0.02 38 1 0.03 0.20 -0.29 -0.07 -0.08 0.31 -0.06 0.01 0.32 39 1 0.06 -0.34 -0.09 0.01 -0.05 0.02 0.09 -0.25 -0.32 40 1 0.04 0.20 -0.29 -0.05 0.05 0.21 -0.10 -0.05 0.53 41 1 0.06 -0.37 -0.11 -0.02 0.13 0.02 0.14 -0.44 -0.43 42 1 -0.12 0.00 -0.11 -0.01 0.00 -0.04 -0.00 0.00 0.01 43 1 0.06 0.06 0.07 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1156.2873 1163.0050 1181.1899 Red. masses -- 1.9062 1.9025 1.8677 Frc consts -- 1.5016 1.5161 1.5353 IR Inten -- 53.9554 27.1349 207.3905 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.01 0.00 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 0.01 0.00 0.00 -0.01 -0.00 5 1 0.04 -0.11 -0.02 0.01 -0.02 -0.00 -0.01 0.05 -0.03 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 0.00 -0.01 0.00 0.00 -0.00 8 7 0.00 0.10 -0.05 0.01 -0.01 -0.08 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 0.04 0.02 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.00 -0.10 -0.03 -0.02 -0.14 0.07 0.00 0.01 0.00 13 6 0.03 0.02 0.02 -0.00 0.01 0.06 0.00 -0.01 -0.01 14 6 0.02 -0.12 -0.12 0.01 -0.01 -0.02 0.01 0.02 0.02 15 6 -0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.03 -0.02 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 -0.00 -0.00 -0.00 -0.00 -0.05 -0.07 -0.08 18 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.03 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.11 -0.10 -0.14 21 6 -0.02 0.07 0.04 0.00 0.01 0.00 -0.00 -0.00 0.01 22 6 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 24 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 -0.02 0.05 -0.01 0.56 0.10 0.00 -0.01 -0.00 33 1 0.02 -0.26 -0.30 -0.07 0.22 0.71 -0.00 0.02 0.00 34 1 0.10 -0.00 0.23 0.01 -0.00 0.03 0.27 0.04 0.51 35 1 0.02 0.07 0.00 0.01 0.02 0.01 0.25 0.64 0.29 36 1 -0.04 0.05 0.32 -0.01 0.00 0.04 0.04 0.02 -0.18 37 1 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 38 1 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.03 39 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.02 40 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 41 1 -0.01 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.42 0.06 0.48 -0.10 0.02 0.15 0.01 -0.00 -0.05 43 1 0.29 -0.06 -0.28 0.01 0.01 0.05 -0.04 -0.02 0.02 79 80 81 A A A Frequencies -- 1201.5784 1204.8365 1221.9175 Red. masses -- 1.2111 1.4316 1.4935 Frc consts -- 1.0302 1.2244 1.3138 IR Inten -- 5.6363 10.0324 17.6972 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.00 5 1 -0.00 0.01 -0.00 -0.02 0.14 -0.05 -0.01 0.01 -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 0.00 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 -0.03 0.02 -0.00 0.05 0.02 15 6 -0.00 -0.00 -0.00 -0.06 -0.01 -0.08 -0.01 0.00 -0.01 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.03 0.00 0.01 0.00 18 6 -0.00 0.00 -0.00 -0.03 0.03 -0.05 0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.04 0.05 0.05 0.01 -0.00 0.01 20 6 -0.00 -0.00 0.00 0.03 -0.08 0.06 -0.00 -0.02 -0.00 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 22 6 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 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 -0.01 -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 -0.05 -0.04 -0.05 0.67 0.32 33 1 -0.00 0.00 0.00 -0.01 0.06 0.08 0.06 -0.30 -0.53 34 1 0.02 0.00 0.04 0.34 0.03 0.66 0.03 0.01 0.05 35 1 -0.00 -0.01 -0.00 -0.23 -0.48 -0.24 -0.04 -0.09 -0.04 36 1 -0.00 -0.01 0.01 0.00 0.02 -0.05 -0.00 -0.02 -0.01 37 1 -0.01 0.05 0.06 0.01 -0.03 -0.04 -0.01 0.03 0.04 38 1 0.07 0.08 -0.41 -0.00 -0.01 0.02 0.00 0.00 -0.01 39 1 -0.15 0.50 0.41 0.01 -0.03 -0.02 0.00 0.00 -0.00 40 1 -0.08 -0.11 0.45 0.00 0.01 -0.01 0.00 -0.00 -0.02 41 1 0.07 -0.29 -0.19 -0.00 0.01 0.00 -0.00 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.11 -0.01 -0.07 -0.04 -0.02 -0.05 43 1 -0.00 -0.00 0.00 -0.06 0.00 0.04 0.06 0.03 -0.03 82 83 84 A A A Frequencies -- 1237.3206 1242.6603 1246.4699 Red. masses -- 3.4846 3.1729 3.0733 Frc consts -- 3.1432 2.8867 2.8133 IR Inten -- 91.4102 54.0731 38.3637 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 2 9 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.05 0.05 0.07 3 9 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.03 -0.04 4 8 0.00 0.02 0.01 -0.00 -0.05 -0.01 -0.00 0.02 -0.00 5 1 -0.00 0.07 0.02 -0.01 -0.05 -0.02 0.01 -0.04 0.01 6 7 -0.00 -0.03 0.00 -0.00 0.04 0.01 0.00 -0.01 -0.00 7 7 0.00 0.02 -0.03 -0.01 -0.04 0.05 0.00 0.01 -0.01 8 7 -0.02 -0.04 0.04 0.03 0.08 -0.08 -0.01 -0.03 0.03 9 7 -0.00 -0.02 0.03 0.01 -0.05 -0.05 0.01 -0.02 -0.03 10 7 0.02 -0.03 -0.10 0.02 -0.02 -0.07 0.01 -0.01 -0.03 11 6 0.00 0.01 -0.01 -0.00 -0.02 0.02 0.00 0.01 -0.00 12 6 -0.00 0.03 0.01 0.00 -0.06 -0.03 -0.00 0.02 0.01 13 6 0.01 0.02 -0.02 -0.02 -0.05 0.03 -0.00 0.02 -0.01 14 6 -0.00 -0.09 -0.07 0.00 0.18 0.07 -0.01 -0.06 -0.02 15 6 0.01 -0.01 0.02 -0.02 0.02 -0.04 0.06 -0.05 0.09 16 6 0.00 -0.01 0.01 -0.00 0.02 -0.00 -0.02 -0.04 -0.03 17 6 -0.00 -0.02 -0.00 0.02 0.05 0.03 -0.09 -0.13 -0.13 18 6 -0.01 -0.01 -0.01 0.02 0.02 0.03 -0.05 -0.03 -0.08 19 6 -0.01 0.01 -0.01 0.01 -0.03 0.02 -0.00 0.11 -0.02 20 6 0.01 0.04 0.01 -0.05 -0.07 -0.05 0.10 0.06 0.13 21 6 -0.01 0.05 0.03 0.01 -0.10 -0.01 -0.01 -0.03 0.01 22 6 -0.01 -0.04 0.05 -0.01 0.12 0.00 0.01 0.10 -0.04 23 6 -0.03 0.08 0.10 0.01 -0.04 -0.01 0.02 -0.06 -0.05 24 6 -0.01 0.04 0.02 0.01 0.02 -0.03 0.01 -0.01 -0.03 25 6 0.04 -0.05 -0.16 -0.02 0.06 0.05 -0.03 0.06 0.10 26 6 0.03 -0.09 -0.07 0.02 -0.06 -0.04 0.01 -0.03 -0.01 27 6 -0.02 0.01 0.10 -0.01 0.02 0.02 0.00 0.02 -0.02 28 6 -0.06 0.09 0.25 -0.05 0.07 0.19 -0.02 0.02 0.08 29 6 -0.02 0.05 0.08 -0.00 -0.03 0.03 0.01 -0.04 -0.00 30 6 0.02 0.01 -0.11 0.01 0.02 -0.04 -0.00 0.02 0.01 31 6 0.01 -0.01 -0.04 0.01 -0.01 -0.02 0.00 -0.00 -0.01 32 1 -0.00 0.13 0.05 0.00 -0.14 -0.04 -0.00 0.03 0.01 33 1 0.00 -0.01 -0.07 0.00 -0.02 0.05 -0.00 0.01 -0.01 34 1 -0.05 -0.01 -0.08 0.04 0.03 0.07 0.05 -0.05 0.09 35 1 0.05 0.13 0.04 -0.08 -0.25 -0.07 0.06 0.35 0.07 36 1 0.05 0.07 -0.15 -0.03 -0.11 0.06 -0.11 -0.09 0.53 37 1 0.13 -0.35 -0.49 -0.04 0.10 0.18 -0.08 0.22 0.32 38 1 0.06 -0.07 -0.26 0.06 -0.02 -0.33 0.03 0.01 -0.21 39 1 -0.02 -0.00 0.11 0.01 -0.03 -0.01 0.02 -0.03 -0.05 40 1 -0.03 0.07 0.10 0.05 0.04 -0.27 0.06 0.01 -0.27 41 1 0.08 -0.20 -0.30 0.10 -0.33 -0.32 0.05 -0.19 -0.16 42 1 0.16 -0.01 -0.09 -0.34 0.02 0.16 0.14 -0.01 -0.06 43 1 -0.16 -0.02 0.08 0.28 0.05 -0.11 -0.08 -0.01 0.02 85 86 87 A A A Frequencies -- 1258.1630 1273.8636 1304.2112 Red. masses -- 2.8782 3.5104 1.9832 Frc consts -- 2.6844 3.3562 1.9876 IR Inten -- 33.2460 183.0614 99.0117 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 -0.03 -0.03 -0.04 -0.03 -0.03 -0.04 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.02 0.02 0.02 0.02 0.01 0.01 0.01 4 8 0.00 0.03 0.00 0.02 0.03 0.01 -0.04 0.02 -0.00 5 1 0.00 0.03 0.01 -0.03 0.25 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 0.05 -0.02 -0.06 0.05 -0.01 -0.03 0.09 9 7 -0.02 0.09 0.05 0.03 -0.12 -0.10 -0.01 0.03 0.03 10 7 0.01 -0.01 -0.03 -0.00 0.01 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 -0.02 0.00 0.01 -0.01 0.02 0.07 -0.09 12 6 -0.00 0.04 0.02 -0.00 0.04 0.02 0.00 0.03 0.00 13 6 0.01 0.03 -0.02 0.02 0.03 -0.02 -0.01 0.02 -0.04 14 6 0.02 -0.14 -0.01 0.01 -0.17 -0.08 0.07 0.01 0.07 15 6 -0.04 0.02 -0.05 -0.05 0.01 -0.07 -0.01 0.00 -0.02 16 6 0.02 0.02 0.03 0.03 0.03 0.03 -0.00 0.01 -0.00 17 6 0.05 0.07 0.08 0.06 0.08 0.08 0.00 0.01 0.01 18 6 0.03 0.01 0.04 0.03 0.00 0.05 0.01 0.01 0.02 19 6 -0.00 -0.06 0.00 -0.01 -0.07 -0.01 -0.01 -0.01 -0.01 20 6 -0.05 0.00 -0.07 -0.06 0.00 -0.09 -0.02 -0.03 -0.03 21 6 -0.00 0.10 -0.01 -0.04 -0.04 0.11 0.02 -0.03 -0.08 22 6 0.02 -0.15 -0.03 -0.02 0.20 0.06 0.02 0.05 -0.08 23 6 0.03 -0.04 -0.11 -0.00 -0.06 0.03 -0.01 0.05 0.03 24 6 0.01 -0.09 -0.02 0.00 0.12 -0.06 -0.01 -0.06 0.06 25 6 -0.03 0.02 0.12 -0.01 0.08 0.01 0.01 -0.07 -0.02 26 6 0.01 -0.02 -0.03 -0.01 -0.01 0.04 0.00 0.01 -0.01 27 6 -0.00 0.02 -0.01 0.01 -0.01 -0.02 -0.00 0.01 0.02 28 6 -0.02 0.02 0.09 0.01 -0.01 -0.04 -0.00 0.02 0.01 29 6 0.00 -0.03 -0.00 0.00 -0.03 -0.00 -0.00 0.02 -0.00 30 6 -0.00 0.04 -0.00 -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 -0.21 -0.25 33 1 -0.01 0.04 0.02 -0.01 0.04 0.00 0.01 0.00 -0.04 34 1 -0.03 0.02 -0.04 0.01 0.03 0.02 0.04 0.01 0.06 35 1 0.01 -0.07 0.01 0.03 -0.01 0.05 0.00 -0.04 -0.00 36 1 0.03 0.11 -0.08 -0.13 -0.10 0.67 -0.15 -0.11 0.60 37 1 -0.14 0.43 0.53 0.04 -0.18 -0.12 0.01 -0.01 -0.06 38 1 0.06 0.05 -0.38 -0.04 -0.05 0.27 0.03 0.03 -0.17 39 1 0.00 0.02 -0.01 0.01 -0.02 -0.03 0.01 -0.05 -0.03 40 1 0.05 0.02 -0.25 0.02 -0.01 -0.10 -0.04 -0.01 0.18 41 1 0.04 -0.12 -0.13 0.03 -0.15 -0.08 -0.04 0.17 0.12 42 1 0.19 -0.01 -0.07 0.15 0.00 -0.06 -0.00 -0.01 0.06 43 1 -0.16 -0.05 0.03 -0.17 -0.08 0.03 0.05 -0.05 -0.16 88 89 90 A A A Frequencies -- 1309.7775 1324.8519 1334.3266 Red. masses -- 2.4728 1.3941 1.7477 Frc consts -- 2.4994 1.4417 1.8334 IR Inten -- 9.7414 70.2025 57.0094 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 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.02 -0.00 0.04 -0.02 -0.00 0.04 -0.02 -0.01 5 1 0.05 -0.37 -0.04 -0.07 0.55 0.04 -0.07 0.49 0.04 6 7 0.01 0.15 -0.03 -0.00 -0.00 0.01 0.00 0.03 -0.01 7 7 0.02 -0.01 -0.15 -0.00 -0.01 0.01 0.01 0.00 -0.03 8 7 0.01 -0.04 -0.06 0.01 0.02 -0.02 0.02 -0.01 -0.00 9 7 -0.00 0.02 0.01 0.01 0.01 -0.04 -0.02 0.02 0.09 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.03 -0.14 0.17 -0.00 0.00 0.00 -0.01 -0.02 0.03 12 6 -0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.01 13 6 0.01 0.02 0.01 0.00 -0.01 0.02 -0.05 -0.00 0.05 14 6 0.05 -0.02 0.05 -0.08 -0.02 -0.01 -0.09 -0.01 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 0.01 -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 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 19 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 20 6 -0.01 -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 -0.00 0.03 -0.01 -0.12 23 6 -0.01 0.03 0.01 -0.00 0.02 0.01 -0.00 0.02 0.01 24 6 -0.00 -0.04 0.03 0.00 -0.04 0.01 -0.01 -0.00 0.04 25 6 0.01 -0.04 -0.00 -0.00 -0.07 0.05 0.01 -0.00 -0.05 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.04 27 6 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.00 -0.00 0.00 28 6 -0.00 0.01 0.00 -0.01 0.08 -0.01 0.00 -0.07 0.03 29 6 -0.00 0.01 -0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 30 6 0.00 -0.00 -0.01 0.01 -0.02 -0.03 -0.00 0.02 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 32 1 -0.06 0.35 0.44 -0.00 0.01 0.00 -0.01 0.05 0.06 33 1 -0.03 0.11 0.24 -0.00 -0.01 -0.02 -0.01 0.01 0.06 34 1 0.03 0.01 0.04 -0.01 0.01 -0.01 0.00 0.01 0.01 35 1 0.00 -0.03 -0.00 0.01 0.04 0.03 0.01 0.05 0.03 36 1 -0.09 -0.06 0.35 -0.02 -0.02 0.10 -0.09 -0.06 0.34 37 1 0.00 0.00 -0.03 -0.01 0.03 0.02 0.00 -0.00 -0.02 38 1 0.03 0.03 -0.15 0.08 0.08 -0.46 -0.05 -0.04 0.28 39 1 0.02 -0.06 -0.04 0.08 -0.27 -0.22 -0.06 0.22 0.18 40 1 -0.02 -0.01 0.13 -0.07 -0.07 0.37 0.03 0.07 -0.20 41 1 -0.03 0.12 0.08 -0.07 0.27 0.21 0.03 -0.09 -0.09 42 1 -0.01 0.01 0.06 0.04 -0.00 -0.09 0.24 -0.05 -0.13 43 1 -0.28 0.01 0.24 0.09 0.01 -0.02 0.40 0.02 -0.29 91 92 93 A A A Frequencies -- 1345.7354 1361.3985 1368.9125 Red. masses -- 1.6368 2.1446 4.8157 Frc consts -- 1.7465 2.3419 5.3169 IR Inten -- 84.9887 39.0024 107.2379 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 0.04 -0.25 -0.01 0.05 -0.33 -0.03 -0.02 0.16 0.01 6 7 0.01 0.03 -0.06 -0.02 -0.04 0.10 0.00 0.01 -0.02 7 7 0.01 0.03 -0.05 -0.01 -0.03 0.06 0.00 -0.00 -0.01 8 7 0.00 -0.07 0.08 0.04 0.07 -0.16 -0.02 -0.01 0.04 9 7 0.00 -0.03 -0.00 -0.01 -0.02 0.05 -0.05 -0.05 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 -0.05 -0.00 -0.00 0.00 13 6 -0.09 0.02 0.03 -0.10 -0.00 0.11 0.08 -0.00 -0.07 14 6 0.04 0.03 -0.06 0.06 -0.04 -0.01 -0.04 0.01 0.09 15 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.01 16 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.03 0.01 17 6 0.00 -0.02 0.01 0.01 0.01 0.01 -0.02 0.05 -0.04 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 -0.01 -0.00 0.05 -0.01 21 6 -0.01 0.00 0.03 -0.00 0.00 0.00 0.02 0.00 -0.06 22 6 -0.01 -0.01 0.03 0.01 -0.01 -0.03 0.04 -0.06 -0.16 23 6 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.02 -0.11 -0.05 24 6 0.00 0.05 -0.03 0.00 0.05 -0.02 -0.00 0.22 -0.06 25 6 -0.00 0.02 0.01 -0.00 0.03 -0.01 -0.00 0.16 -0.09 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 -0.08 0.04 28 6 -0.00 0.06 -0.02 -0.00 0.05 -0.01 -0.02 0.23 -0.07 29 6 0.00 -0.02 -0.00 0.00 -0.01 0.00 0.00 -0.06 0.03 30 6 0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.02 -0.11 -0.01 31 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 32 1 -0.01 0.05 0.05 -0.00 0.05 0.02 0.01 -0.04 -0.02 33 1 -0.01 0.03 0.11 0.03 -0.08 -0.22 -0.01 0.03 0.06 34 1 -0.02 0.00 -0.02 0.02 0.01 0.04 0.04 -0.03 0.06 35 1 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.05 0.00 36 1 0.05 0.03 -0.20 -0.02 -0.01 0.05 -0.02 -0.02 0.06 37 1 -0.01 0.00 0.03 -0.01 0.01 0.04 -0.04 0.05 0.19 38 1 0.02 0.00 -0.11 0.00 -0.01 -0.00 -0.01 -0.10 0.10 39 1 0.04 -0.14 -0.10 0.02 -0.08 -0.04 0.06 -0.31 -0.12 40 1 -0.02 -0.05 0.15 -0.01 -0.03 0.09 -0.06 -0.14 0.39 41 1 -0.01 0.04 0.05 -0.00 0.00 0.02 -0.00 -0.05 0.04 42 1 0.27 -0.07 0.01 0.65 -0.10 -0.48 -0.37 0.06 0.22 43 1 0.61 0.01 -0.54 0.01 0.14 0.18 -0.25 -0.06 0.13 94 95 96 A A A Frequencies -- 1385.4136 1399.0136 1408.3478 Red. masses -- 6.5549 8.6136 4.8936 Frc consts -- 7.4127 9.9330 5.7187 IR Inten -- 10.9874 283.2942 22.5821 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 0.02 -0.19 -0.03 0.01 -0.06 0.01 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 -0.00 -0.01 0.00 0.04 0.09 -0.22 7 7 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.11 0.18 8 7 -0.00 0.01 0.02 -0.00 -0.01 -0.00 0.00 0.13 0.01 9 7 0.01 -0.01 -0.02 -0.03 -0.14 0.17 -0.00 -0.00 0.01 10 7 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.01 -0.01 0.00 0.01 -0.00 0.03 -0.23 -0.22 12 6 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.05 -0.11 0.30 13 6 -0.02 -0.00 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 0.03 -0.29 0.08 0.01 0.09 -0.00 -0.00 0.01 -0.01 16 6 0.04 -0.11 0.09 -0.02 -0.01 -0.04 -0.00 0.01 -0.00 17 6 -0.11 0.36 -0.19 0.01 -0.05 0.02 0.01 -0.01 0.01 18 6 0.02 -0.17 0.05 -0.00 0.04 -0.01 0.00 0.01 0.00 19 6 0.05 -0.09 0.09 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 20 6 -0.03 0.36 -0.11 0.01 -0.05 0.02 0.00 -0.01 0.00 21 6 -0.01 -0.02 0.03 -0.02 -0.02 0.06 -0.00 -0.00 -0.00 22 6 -0.00 0.01 0.01 0.03 0.01 -0.10 0.00 0.00 -0.01 23 6 -0.00 0.00 0.01 0.01 -0.14 0.01 0.00 -0.00 -0.00 24 6 0.00 0.01 -0.01 0.00 0.37 -0.15 -0.00 0.00 0.00 25 6 0.00 -0.07 0.03 0.01 -0.30 0.12 0.00 0.00 -0.00 26 6 0.00 0.02 -0.02 0.03 0.05 -0.18 0.00 -0.00 -0.00 27 6 -0.01 0.04 0.01 -0.06 0.23 0.14 -0.00 -0.00 0.00 28 6 0.00 -0.07 0.02 0.01 -0.28 0.11 -0.00 0.00 0.00 29 6 0.00 0.02 -0.03 0.04 0.08 -0.26 0.00 0.00 -0.00 30 6 -0.01 0.03 0.01 -0.04 0.14 0.10 0.00 -0.00 0.00 31 6 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 32 1 -0.00 0.02 0.00 0.00 -0.01 -0.01 -0.00 0.41 0.08 33 1 0.00 -0.03 0.00 0.00 0.01 -0.02 0.02 -0.44 -0.20 34 1 0.27 -0.13 0.49 -0.03 -0.01 -0.05 -0.00 0.01 -0.01 35 1 0.03 -0.24 0.01 -0.04 -0.01 -0.02 0.00 0.01 0.00 36 1 0.07 0.00 -0.16 0.05 0.00 -0.18 -0.01 -0.01 0.04 37 1 0.01 -0.02 -0.02 -0.01 -0.10 0.10 -0.00 0.00 0.00 38 1 0.01 0.03 -0.06 0.03 0.06 -0.20 -0.00 -0.00 0.00 39 1 -0.00 0.02 -0.01 0.06 -0.15 -0.18 0.00 -0.00 0.00 40 1 0.00 0.02 -0.03 -0.05 -0.01 0.26 -0.00 -0.00 0.01 41 1 -0.01 0.04 0.02 -0.05 0.17 0.11 -0.00 0.00 0.00 42 1 0.04 -0.03 0.02 -0.10 0.02 0.08 0.11 0.01 -0.41 43 1 0.13 0.04 -0.09 -0.13 -0.02 0.07 -0.22 -0.06 0.13 97 98 99 A A A Frequencies -- 1422.9266 1443.1437 1462.7947 Red. masses -- 3.9793 1.3340 3.7376 Frc consts -- 4.7470 1.6369 4.7121 IR Inten -- 136.4952 40.2207 31.1974 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.03 0.01 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.01 -0.00 0.00 0.01 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 -0.01 -0.00 6 7 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.00 -0.00 0.00 7 7 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.01 8 7 0.01 -0.02 -0.02 -0.02 0.06 0.05 0.00 -0.02 -0.02 9 7 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.07 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 12 6 -0.00 0.01 0.00 0.00 -0.04 -0.01 -0.00 0.02 0.01 13 6 0.01 0.03 0.04 -0.02 -0.04 -0.09 0.00 0.01 -0.00 14 6 -0.04 -0.05 -0.04 -0.02 -0.01 -0.01 0.01 0.01 0.00 15 6 0.15 0.15 0.19 0.02 0.01 0.03 -0.00 -0.00 -0.00 16 6 -0.08 -0.12 -0.11 -0.02 -0.01 -0.03 -0.01 0.00 -0.02 17 6 -0.09 -0.05 -0.14 0.00 -0.00 0.00 0.01 0.01 0.02 18 6 0.11 0.21 0.15 0.03 0.03 0.04 0.00 -0.00 0.00 19 6 -0.04 -0.12 -0.05 -0.03 -0.02 -0.04 -0.01 0.00 -0.01 20 6 -0.07 0.01 -0.10 -0.00 -0.00 -0.00 0.01 -0.00 0.02 21 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.03 22 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 0.01 -0.05 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 24 6 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.11 -0.09 25 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.08 0.05 26 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.05 0.07 0.21 27 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.05 -0.05 -0.20 28 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.09 0.04 29 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.05 0.08 0.18 30 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.05 -0.08 -0.21 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 32 1 -0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 33 1 0.00 -0.00 -0.03 -0.01 -0.00 0.07 0.01 -0.00 -0.03 34 1 0.07 -0.14 0.13 0.04 -0.01 0.07 0.02 0.00 0.04 35 1 -0.13 -0.64 -0.23 0.00 -0.06 -0.01 0.01 0.03 0.02 36 1 -0.01 0.00 0.07 0.00 -0.00 0.01 0.02 -0.01 -0.08 37 1 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.04 -0.00 38 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 0.20 -0.43 39 1 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.07 0.37 0.12 40 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.04 0.20 -0.34 41 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 0.39 0.15 42 1 -0.07 0.10 -0.27 0.40 -0.26 0.46 -0.04 0.01 0.06 43 1 -0.08 -0.26 -0.17 0.15 0.58 0.39 -0.01 -0.00 -0.00 100 101 102 A A A Frequencies -- 1468.5153 1472.8966 1478.3416 Red. masses -- 4.0634 3.1478 4.3920 Frc consts -- 5.1630 4.0235 5.6554 IR Inten -- 218.4213 42.1212 476.8011 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 0.03 0.04 0.04 0.00 0.00 0.00 -0.00 -0.01 -0.00 3 9 0.01 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 5 1 -0.00 0.01 0.05 0.01 -0.05 -0.00 0.00 -0.01 -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 0.00 0.01 0.02 -0.09 -0.10 0.00 -0.01 -0.01 8 7 -0.00 0.00 -0.01 -0.04 0.23 0.19 -0.00 0.01 0.01 9 7 0.01 -0.00 -0.02 -0.00 -0.01 0.01 0.03 0.03 -0.15 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 11 6 0.00 -0.01 -0.01 -0.01 0.09 0.08 -0.00 0.01 0.01 12 6 -0.00 0.00 0.00 0.01 -0.18 -0.07 0.00 -0.01 -0.00 13 6 -0.01 -0.01 -0.02 0.01 -0.05 -0.01 0.00 -0.00 0.00 14 6 -0.00 -0.03 -0.01 0.03 -0.02 -0.01 0.00 -0.01 -0.00 15 6 -0.02 0.11 -0.04 -0.01 0.01 -0.01 0.01 0.00 0.02 16 6 0.11 -0.02 0.19 0.01 -0.00 0.01 -0.03 -0.01 -0.04 17 6 -0.11 -0.11 -0.17 -0.00 -0.00 -0.00 0.02 0.04 0.02 18 6 -0.06 0.01 -0.09 -0.01 -0.00 -0.01 0.01 -0.01 0.01 19 6 0.17 -0.00 0.26 0.01 0.00 0.02 -0.03 -0.00 -0.04 20 6 -0.11 -0.02 -0.16 -0.00 -0.00 -0.01 0.02 0.00 0.03 21 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.01 22 6 -0.00 0.00 0.02 -0.00 -0.01 0.02 -0.01 -0.00 0.05 23 6 0.01 -0.04 -0.02 -0.00 -0.00 0.00 0.05 -0.19 -0.14 24 6 -0.01 0.04 0.05 0.00 0.02 -0.03 -0.09 0.16 0.34 25 6 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.02 -0.04 -0.06 26 6 -0.00 0.01 0.00 -0.00 0.00 0.02 0.01 0.04 -0.09 27 6 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.01 -0.07 -0.01 28 6 -0.00 -0.01 0.02 0.00 -0.01 0.00 -0.02 0.01 0.10 29 6 -0.00 0.02 0.01 -0.00 0.00 0.01 -0.00 0.08 -0.03 30 6 0.01 -0.02 -0.03 0.00 -0.00 -0.01 0.03 -0.11 -0.08 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 32 1 -0.00 0.02 0.00 0.01 -0.29 -0.10 0.00 -0.02 -0.01 33 1 0.00 -0.01 -0.01 -0.05 -0.00 0.29 -0.00 -0.00 0.01 34 1 -0.33 -0.03 -0.59 -0.02 -0.00 -0.03 0.07 -0.01 0.12 35 1 -0.15 -0.19 -0.18 -0.01 0.00 -0.01 0.03 0.04 0.04 36 1 -0.03 -0.00 0.12 -0.01 0.01 0.04 -0.00 0.01 0.01 37 1 -0.02 0.02 0.07 0.00 -0.02 -0.02 -0.10 0.19 0.42 38 1 -0.00 0.02 -0.00 0.01 0.02 -0.05 -0.05 -0.01 0.24 39 1 -0.02 0.07 0.05 -0.00 0.01 -0.01 -0.09 0.26 0.27 40 1 -0.01 0.02 0.02 0.01 0.01 -0.04 -0.07 0.03 0.32 41 1 -0.02 0.07 0.05 -0.00 0.02 0.00 -0.08 0.27 0.22 42 1 0.19 -0.10 0.17 0.09 0.06 -0.72 0.01 0.01 -0.05 43 1 0.07 0.21 0.14 -0.18 -0.24 -0.05 -0.02 -0.02 -0.00 103 104 105 A A A Frequencies -- 1552.8688 1555.5773 1567.0727 Red. masses -- 3.9930 3.9754 5.6641 Frc consts -- 5.6731 5.6679 8.1952 IR Inten -- 57.8882 128.1753 190.6393 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 -0.01 -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 -0.03 -0.10 0.03 -0.05 -0.16 0.01 -0.01 -0.03 7 7 0.01 -0.06 -0.05 0.01 -0.09 -0.07 0.00 -0.02 -0.01 8 7 0.01 -0.00 -0.06 0.02 -0.01 -0.11 0.01 -0.01 -0.04 9 7 -0.01 0.02 0.02 0.00 -0.01 -0.02 -0.00 -0.04 0.02 10 7 0.01 -0.01 -0.02 -0.00 0.01 0.02 0.01 -0.01 -0.02 11 6 -0.02 0.13 0.10 -0.02 0.18 0.15 -0.00 0.03 0.03 12 6 -0.03 0.04 0.16 -0.04 0.06 0.25 -0.01 0.02 0.06 13 6 0.01 -0.01 0.00 -0.00 -0.01 0.02 -0.01 0.00 0.01 14 6 0.02 0.01 -0.03 -0.01 0.00 0.02 -0.03 -0.01 0.04 15 6 -0.02 -0.06 -0.03 0.01 0.02 0.01 0.06 0.19 0.07 16 6 0.01 0.04 0.01 -0.00 -0.01 -0.00 -0.02 -0.11 -0.02 17 6 0.01 -0.07 0.02 -0.00 0.03 -0.01 -0.01 0.21 -0.05 18 6 0.00 0.05 0.00 -0.00 -0.02 0.00 -0.02 -0.17 -0.03 19 6 0.01 -0.02 0.01 -0.00 0.01 -0.01 0.00 0.06 -0.00 20 6 -0.00 0.05 -0.01 0.00 -0.02 0.01 -0.00 -0.15 0.03 21 6 -0.05 -0.06 0.18 0.02 0.02 -0.08 0.06 0.08 -0.23 22 6 0.04 0.06 -0.17 -0.02 -0.02 0.07 -0.06 -0.07 0.23 23 6 -0.01 0.05 0.03 0.01 -0.04 -0.02 -0.01 0.04 0.03 24 6 0.02 -0.10 -0.05 -0.02 0.06 0.07 0.04 -0.02 -0.19 25 6 -0.03 0.06 0.13 0.03 -0.05 -0.11 -0.04 0.09 0.15 26 6 0.01 0.04 -0.10 -0.01 -0.03 0.07 0.01 0.03 -0.04 27 6 0.02 -0.10 -0.04 -0.02 0.07 0.03 0.02 -0.06 -0.05 28 6 -0.03 0.05 0.11 0.02 -0.03 -0.09 -0.03 -0.01 0.13 29 6 0.02 0.04 -0.10 -0.01 -0.03 0.09 0.02 0.06 -0.13 30 6 0.02 -0.08 -0.02 -0.01 0.07 0.02 0.02 -0.10 -0.02 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.31 -0.11 0.03 -0.45 -0.16 0.00 -0.08 -0.03 33 1 0.03 -0.19 -0.21 0.04 -0.29 -0.33 0.01 -0.06 -0.07 34 1 -0.02 0.04 -0.04 0.01 -0.01 0.01 0.03 -0.12 0.08 35 1 -0.02 -0.03 -0.04 0.01 0.01 0.01 0.05 0.11 0.11 36 1 0.08 -0.02 -0.26 -0.03 0.01 0.11 -0.10 0.02 0.34 37 1 0.02 -0.02 -0.07 -0.02 0.03 0.07 0.03 -0.09 -0.17 38 1 -0.07 -0.03 0.39 0.05 0.02 -0.29 -0.05 -0.02 0.27 39 1 -0.07 0.21 0.23 0.06 -0.17 -0.18 -0.06 0.20 0.16 40 1 -0.06 -0.03 0.32 0.05 0.02 -0.26 -0.06 -0.02 0.33 41 1 -0.07 0.18 0.21 0.05 -0.15 -0.17 -0.07 0.18 0.22 42 1 -0.02 0.00 0.01 0.02 -0.02 0.05 0.05 -0.02 0.03 43 1 -0.05 0.01 0.07 -0.03 0.05 0.10 0.02 0.05 0.03 106 107 108 A A A Frequencies -- 1574.0715 1616.0499 1643.9361 Red. masses -- 8.4102 6.9883 8.2782 Frc consts -- 12.2774 10.7531 13.1812 IR Inten -- 790.9649 0.5774 225.7045 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 0.00 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 0.05 -0.01 -0.00 0.03 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 -0.01 -0.02 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 -0.08 0.00 -0.00 -0.01 0.02 0.01 -0.02 15 6 0.09 0.34 0.09 0.00 0.01 0.00 -0.12 0.02 -0.17 16 6 -0.06 -0.16 -0.07 -0.01 -0.00 -0.01 0.23 -0.05 0.37 17 6 0.00 0.29 -0.03 0.00 0.00 0.00 -0.16 0.15 -0.27 18 6 -0.07 -0.28 -0.09 -0.00 -0.01 -0.01 0.12 0.06 0.18 19 6 0.05 0.09 0.07 0.01 0.00 0.01 -0.21 0.02 -0.32 20 6 -0.02 -0.23 0.02 -0.00 -0.00 -0.00 0.12 -0.19 0.22 21 6 -0.09 -0.09 0.29 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 0.07 0.09 -0.29 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 -0.01 0.02 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.01 24 6 -0.02 -0.08 0.12 -0.00 -0.09 0.06 -0.00 0.01 0.01 25 6 0.02 -0.06 -0.05 -0.01 0.36 -0.16 0.00 0.00 -0.01 26 6 0.00 0.00 -0.02 -0.01 -0.19 0.17 -0.00 -0.00 0.01 27 6 -0.01 0.00 0.03 -0.04 0.27 0.05 -0.00 0.00 -0.00 28 6 0.01 0.05 -0.07 0.02 -0.33 0.09 0.00 -0.00 0.00 29 6 -0.01 -0.04 0.08 0.01 0.16 -0.14 0.00 0.00 -0.00 30 6 -0.01 0.06 0.01 0.03 -0.24 -0.02 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 0.00 -0.00 32 1 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.00 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.04 -0.18 0.12 0.00 -0.00 0.01 -0.26 -0.06 -0.43 35 1 0.05 0.21 0.17 -0.00 0.01 0.00 0.01 -0.24 0.06 36 1 0.09 -0.02 -0.34 0.02 -0.00 -0.07 0.01 0.01 -0.11 37 1 -0.01 0.05 0.06 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 0.01 0.00 -0.04 0.08 -0.12 -0.36 0.00 -0.00 -0.01 39 1 0.02 -0.08 -0.04 0.09 -0.18 -0.34 0.00 -0.00 -0.00 40 1 0.03 -0.00 -0.17 -0.06 0.11 0.23 -0.00 0.00 0.00 41 1 0.04 -0.09 -0.12 -0.06 0.06 0.25 -0.00 -0.00 0.00 42 1 0.04 -0.01 -0.01 -0.00 0.00 -0.00 -0.05 0.02 -0.01 43 1 -0.04 0.02 0.04 -0.01 -0.00 0.00 0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1670.5989 2318.0847 3098.5459 Red. masses -- 6.0481 12.6684 1.0644 Frc consts -- 9.9452 40.1080 6.0209 IR Inten -- 49.9381 226.9728 18.4299 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 0.01 -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 0.02 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 -0.07 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.06 -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 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.06 0.14 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.32 0.13 -0.00 0.01 -0.00 0.00 0.00 -0.00 40 1 -0.05 -0.15 0.33 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.07 -0.32 -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 0.42 0.08 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.44 -0.55 0.55 112 113 114 A A A Frequencies -- 3161.1872 3198.6857 3204.1823 Red. masses -- 1.0884 1.1029 1.0875 Frc consts -- 6.4085 6.6487 6.5785 IR Inten -- 203.9972 0.1418 9.8628 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 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 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 35 1 0.51 -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 -0.13 0.79 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.37 0.43 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.10 0.01 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.04 42 1 -0.00 -0.00 -0.00 0.24 0.85 0.16 0.00 0.00 0.00 43 1 0.00 0.00 -0.00 -0.22 0.26 -0.27 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3209.7835 3220.1981 3225.6904 Red. masses -- 1.0890 1.0961 1.0955 Frc consts -- 6.6105 6.6969 6.7159 IR Inten -- 4.2583 24.7038 5.0201 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 -0.00 0.01 0.01 0.04 -0.06 -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 0.00 -0.00 0.00 0.03 -0.02 -0.00 -0.01 0.00 38 1 0.01 -0.09 -0.01 0.09 -0.56 -0.08 -0.01 0.08 0.01 39 1 0.01 0.05 -0.06 -0.06 -0.52 0.61 0.01 0.07 -0.09 40 1 -0.13 0.84 0.13 0.01 -0.06 -0.01 0.08 -0.48 -0.08 41 1 -0.04 -0.32 0.37 -0.01 -0.08 0.10 -0.06 -0.55 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 -- 3230.5287 3234.3527 3252.2209 Red. masses -- 1.0876 1.0910 1.0959 Frc consts -- 6.6874 6.7241 6.8291 IR Inten -- 5.9538 8.7218 15.2497 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 -0.15 -0.45 0.87 33 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.09 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3264.2884 3270.8074 3813.6236 Red. masses -- 1.0935 1.0990 1.0663 Frc consts -- 6.8649 6.9269 9.1370 IR Inten -- 9.6359 0.2808 52.2120 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 0.00 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.02 -0.05 0.09 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 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 0.08 0.81 -0.58 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5227.00287******************** X -0.18739 -0.58781 0.78700 Y 0.00792 0.80026 0.59960 Z 0.98225 -0.11859 0.14531 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01657 0.00274 0.00261 Rotational constants (GHZ): 0.34527 0.05701 0.05429 Zero-point vibrational energy 795447.1 (Joules/Mol) 190.11642 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.00 32.92 45.82 51.08 62.50 (Kelvin) 71.65 86.24 106.09 125.58 150.56 185.64 199.98 226.19 233.41 257.14 277.24 325.58 363.60 398.03 407.37 420.05 455.32 491.39 510.87 537.50 573.37 581.82 589.74 645.70 647.12 658.51 693.65 704.33 774.14 780.05 799.26 810.95 823.76 830.29 840.53 860.58 909.30 934.51 950.01 953.90 955.20 994.89 996.01 1059.65 1065.97 1111.79 1113.96 1135.56 1164.97 1194.91 1204.73 1210.06 1216.42 1224.34 1239.27 1268.55 1270.60 1304.08 1339.12 1350.24 1386.01 1391.99 1420.17 1433.01 1470.49 1486.16 1490.54 1491.93 1569.43 1638.52 1663.64 1673.30 1699.47 1728.80 1733.49 1758.07 1780.23 1787.91 1793.39 1810.22 1832.81 1876.47 1884.48 1906.17 1919.80 1936.21 1958.75 1969.56 1993.30 2012.87 2026.30 2047.27 2076.36 2104.64 2112.87 2119.17 2127.00 2234.23 2238.13 2254.67 2264.74 2325.14 2365.26 2403.62 3335.21 4458.12 4548.24 4602.20 4610.10 4618.16 4633.15 4641.05 4648.01 4653.51 4679.22 4696.58 4705.96 5486.95 Zero-point correction= 0.302970 (Hartree/Particle) Thermal correction to Energy= 0.328017 Thermal correction to Enthalpy= 0.328961 Thermal correction to Gibbs Free Energy= 0.244722 Sum of electronic and zero-point Energies= -1754.309376 Sum of electronic and thermal Energies= -1754.284329 Sum of electronic and thermal Enthalpies= -1754.283385 Sum of electronic and thermal Free Energies= -1754.367624 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.834 96.125 177.296 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.951 Vibrational 204.056 90.163 96.342 Vibration 1 0.593 1.986 6.995 Vibration 2 0.593 1.985 6.367 Vibration 3 0.594 1.983 5.711 Vibration 4 0.594 1.982 5.495 Vibration 5 0.595 1.980 5.096 Vibration 6 0.595 1.978 4.825 Vibration 7 0.597 1.973 4.459 Vibration 8 0.599 1.966 4.051 Vibration 9 0.601 1.958 3.720 Vibration 10 0.605 1.946 3.366 Vibration 11 0.612 1.924 2.961 Vibration 12 0.615 1.914 2.818 Vibration 13 0.621 1.895 2.583 Vibration 14 0.622 1.889 2.524 Vibration 15 0.629 1.868 2.342 Vibration 16 0.635 1.850 2.202 Vibration 17 0.650 1.801 1.908 Vibration 18 0.664 1.758 1.712 Vibration 19 0.678 1.717 1.554 Vibration 20 0.682 1.705 1.515 Vibration 21 0.687 1.689 1.463 Vibration 22 0.703 1.642 1.328 Vibration 23 0.721 1.592 1.205 Vibration 24 0.731 1.565 1.144 Vibration 25 0.745 1.526 1.065 Vibration 26 0.765 1.473 0.968 Vibration 27 0.770 1.461 0.947 Vibration 28 0.774 1.449 0.927 Vibration 29 0.808 1.364 0.799 Vibration 30 0.809 1.361 0.796 Vibration 31 0.816 1.344 0.773 Vibration 32 0.838 1.290 0.704 Vibration 33 0.845 1.273 0.685 Vibration 34 0.893 1.166 0.569 Vibration 35 0.897 1.157 0.561 Vibration 36 0.911 1.128 0.533 Vibration 37 0.919 1.110 0.517 Vibration 38 0.929 1.091 0.499 Vibration 39 0.934 1.081 0.491 Vibration 40 0.941 1.066 0.478 Vibration 41 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.272759-112 -112.564220 -259.188696 Total V=0 0.619573D+27 26.792093 61.691073 Vib (Bot) 0.302504-128 -128.519269 -295.926552 Vib (Bot) 1 0.124218D+02 1.094184 2.519453 Vib (Bot) 2 0.905111D+01 0.956702 2.202887 Vib (Bot) 3 0.650053D+01 0.812948 1.871883 Vib (Bot) 4 0.582944D+01 0.765627 1.762921 Vib (Bot) 5 0.476186D+01 0.677776 1.560637 Vib (Bot) 6 0.415092D+01 0.618145 1.423331 Vib (Bot) 7 0.344513D+01 0.537205 1.236961 Vib (Bot) 8 0.279563D+01 0.446480 1.028058 Vib (Bot) 9 0.235680D+01 0.372323 0.857306 Vib (Bot) 10 0.195940D+01 0.292123 0.672637 Vib (Bot) 11 0.158041D+01 0.198771 0.457687 Vib (Bot) 12 0.146330D+01 0.165334 0.380694 Vib (Bot) 13 0.128704D+01 0.109591 0.252341 Vib (Bot) 14 0.124531D+01 0.095278 0.219387 Vib (Bot) 15 0.112432D+01 0.050891 0.117182 Vib (Bot) 16 0.103764D+01 0.016048 0.036953 Vib (Bot) 17 0.871775D+00 -0.059596 -0.137224 Vib (Bot) 18 0.771314D+00 -0.112769 -0.259660 Vib (Bot) 19 0.696192D+00 -0.157271 -0.362130 Vib (Bot) 20 0.677921D+00 -0.168821 -0.388725 Vib (Bot) 21 0.654331D+00 -0.184202 -0.424142 Vib (Bot) 22 0.595264D+00 -0.225291 -0.518751 Vib (Bot) 23 0.543153D+00 -0.265078 -0.610364 Vib (Bot) 24 0.517888D+00 -0.285764 -0.657996 Vib (Bot) 25 0.486139D+00 -0.313240 -0.721262 Vib (Bot) 26 0.447740D+00 -0.348974 -0.803542 Vib (Bot) 27 0.439339D+00 -0.357200 -0.822484 Vib (Bot) 28 0.431673D+00 -0.364845 -0.840087 Vib (Bot) 29 0.382494D+00 -0.417375 -0.961042 Vib (Bot) 30 0.381344D+00 -0.418683 -0.964052 Vib (Bot) 31 0.372333D+00 -0.429069 -0.987967 Vib (Bot) 32 0.346274D+00 -0.460580 -1.060525 Vib (Bot) 33 0.338838D+00 -0.470008 -1.082234 Vib (Bot) 34 0.294999D+00 -0.530179 -1.220782 Vib (Bot) 35 0.291631D+00 -0.535167 -1.232267 Vib (Bot) 36 0.281004D+00 -0.551287 -1.269386 Vib (Bot) 37 0.274771D+00 -0.561028 -1.291816 Vib (Bot) 38 0.268133D+00 -0.571651 -1.316274 Vib (Bot) 39 0.264827D+00 -0.577038 -1.328679 Vib (Bot) 40 0.259742D+00 -0.585459 -1.348068 Vib (Bot) 41 0.250123D+00 -0.601846 -1.385801 Vib (V=0) 0.687138D+11 10.837044 24.953216 Vib (V=0) 1 0.129319D+02 1.111661 2.559694 Vib (V=0) 2 0.956491D+01 0.980681 2.258101 Vib (V=0) 3 0.701973D+01 0.846320 1.948724 Vib (V=0) 4 0.635084D+01 0.802831 1.848587 Vib (V=0) 5 0.528803D+01 0.723294 1.665447 Vib (V=0) 6 0.468093D+01 0.670332 1.543496 Vib (V=0) 7 0.398122D+01 0.600016 1.381589 Vib (V=0) 8 0.333999D+01 0.523745 1.205968 Vib (V=0) 9 0.290926D+01 0.463782 1.067898 Vib (V=0) 10 0.252219D+01 0.401777 0.925127 Vib (V=0) 11 0.215762D+01 0.333975 0.769007 Vib (V=0) 12 0.204637D+01 0.310983 0.716066 Vib (V=0) 13 0.188075D+01 0.274330 0.631669 Vib (V=0) 14 0.184194D+01 0.265276 0.610819 Vib (V=0) 15 0.173049D+01 0.238169 0.548404 Vib (V=0) 16 0.165183D+01 0.217965 0.501882 Vib (V=0) 17 0.150498D+01 0.177532 0.408782 Vib (V=0) 18 0.141920D+01 0.152043 0.350092 Vib (V=0) 19 0.135714D+01 0.132624 0.305377 Vib (V=0) 20 0.134236D+01 0.127870 0.294432 Vib (V=0) 21 0.132350D+01 0.121723 0.280278 Vib (V=0) 22 0.127739D+01 0.106324 0.244821 Vib (V=0) 23 0.123825D+01 0.092809 0.213700 Vib (V=0) 24 0.121987D+01 0.086312 0.198742 Vib (V=0) 25 0.119737D+01 0.078230 0.180131 Vib (V=0) 26 0.117117D+01 0.068621 0.158005 Vib (V=0) 27 0.116560D+01 0.066548 0.153233 Vib (V=0) 28 0.116056D+01 0.064668 0.148904 Vib (V=0) 29 0.112952D+01 0.052896 0.121797 Vib (V=0) 30 0.112883D+01 0.052627 0.121179 Vib (V=0) 31 0.112340D+01 0.050536 0.116363 Vib (V=0) 32 0.110820D+01 0.044618 0.102736 Vib (V=0) 33 0.110400D+01 0.042967 0.098936 Vib (V=0) 34 0.108054D+01 0.033640 0.077459 Vib (V=0) 35 0.107883D+01 0.032954 0.075881 Vib (V=0) 36 0.107355D+01 0.030824 0.070974 Vib (V=0) 37 0.107053D+01 0.029597 0.068150 Vib (V=0) 38 0.106736D+01 0.028310 0.065186 Vib (V=0) 39 0.106580D+01 0.027677 0.063729 Vib (V=0) 40 0.106344D+01 0.026713 0.061510 Vib (V=0) 41 0.105907D+01 0.024926 0.057393 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.265489D+08 7.424046 17.094498 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000333 0.000000260 0.000000647 2 9 0.000001930 -0.000001687 -0.000000653 3 9 0.000000773 -0.000000614 -0.000000490 4 8 0.000000554 -0.000000516 0.000000591 5 1 0.000000585 -0.000000537 0.000000364 6 7 0.000001713 -0.000001632 0.000001304 7 7 0.000001448 -0.000001303 0.000000708 8 7 0.000001069 -0.000001032 0.000000882 9 7 -0.000000630 0.000000629 -0.000000139 10 7 -0.000003016 0.000002757 -0.000001132 11 6 0.000001782 -0.000001673 0.000000979 12 6 0.000001312 -0.000001219 0.000001333 13 6 0.000000653 -0.000000636 0.000000759 14 6 0.000000589 -0.000000576 0.000000245 15 6 0.000000993 -0.000000862 -0.000000178 16 6 0.000001282 -0.000001157 -0.000000238 17 6 0.000001642 -0.000001380 -0.000000620 18 6 0.000001708 -0.000001347 -0.000001014 19 6 0.000001386 -0.000001312 -0.000000988 20 6 0.000001004 -0.000000814 -0.000000667 21 6 0.000000142 -0.000000122 0.000000008 22 6 -0.000000236 0.000000152 0.000000151 23 6 -0.000000871 0.000000743 0.000000469 24 6 -0.000000990 0.000000876 0.000000018 25 6 -0.000001410 0.000001287 -0.000000211 26 6 -0.000001781 0.000001573 -0.000000001 27 6 -0.000002208 0.000001988 -0.000000196 28 6 -0.000002240 0.000002023 -0.000000705 29 6 -0.000001874 0.000001738 -0.000000908 30 6 -0.000001449 0.000001323 -0.000000705 31 6 -0.000002666 0.000002431 -0.000000951 32 1 0.000002115 -0.000001944 0.000000866 33 1 0.000001085 -0.000001064 0.000001554 34 1 0.000001242 -0.000001125 0.000000099 35 1 0.000001961 -0.000001674 -0.000001366 36 1 0.000000127 -0.000000073 -0.000000335 37 1 -0.000001107 0.000000935 0.000000722 38 1 -0.000001764 0.000001544 0.000000389 39 1 -0.000002492 0.000002219 -0.000000044 40 1 -0.000001900 0.000001768 -0.000001298 41 1 -0.000001166 0.000001093 -0.000000860 42 1 0.000000620 -0.000000592 0.000000505 43 1 0.000000418 -0.000000445 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003016 RMS 0.000001233 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000083 RMS 0.000000018 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 --- 0.00190 0.00413 0.00462 0.00610 0.00748 Eigenvalues --- 0.00878 0.01237 0.01299 0.01419 0.01490 Eigenvalues --- 0.01518 0.01715 0.01724 0.01806 0.01863 Eigenvalues --- 0.01977 0.02009 0.02205 0.02253 0.02292 Eigenvalues --- 0.02374 0.02482 0.02572 0.02651 0.02677 Eigenvalues --- 0.02714 0.02834 0.02939 0.03166 0.03407 Eigenvalues --- 0.03652 0.04128 0.04349 0.04520 0.05177 Eigenvalues --- 0.05713 0.05738 0.06201 0.06530 0.07099 Eigenvalues --- 0.07719 0.07861 0.08063 0.09564 0.10493 Eigenvalues --- 0.10565 0.10808 0.10982 0.11170 0.11484 Eigenvalues --- 0.11596 0.11748 0.11786 0.12582 0.12828 Eigenvalues --- 0.13055 0.14995 0.15326 0.15627 0.16572 Eigenvalues --- 0.17208 0.17700 0.17776 0.18019 0.19194 Eigenvalues --- 0.19359 0.19650 0.20185 0.20841 0.21601 Eigenvalues --- 0.22429 0.23077 0.23272 0.23597 0.25920 Eigenvalues --- 0.26243 0.28085 0.28521 0.29290 0.29714 Eigenvalues --- 0.30597 0.31878 0.32581 0.34398 0.34457 Eigenvalues --- 0.35124 0.35148 0.35534 0.36190 0.36337 Eigenvalues --- 0.36363 0.36573 0.36771 0.36999 0.37120 Eigenvalues --- 0.37225 0.37465 0.37528 0.37778 0.38357 Eigenvalues --- 0.38967 0.39345 0.39971 0.41360 0.41671 Eigenvalues --- 0.43064 0.43332 0.44457 0.46030 0.46216 Eigenvalues --- 0.46630 0.46983 0.47807 0.49237 0.50746 Eigenvalues --- 0.51319 0.51822 0.52375 0.52541 0.53424 Eigenvalues --- 0.57241 0.60776 1.20567 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37885 -0.00000 0.00000 -0.00000 -0.00000 3.37885 R2 3.19835 -0.00000 0.00000 -0.00000 -0.00000 3.19835 R3 2.54906 0.00000 0.00000 0.00000 0.00000 2.54906 R4 2.58892 0.00000 0.00000 0.00000 0.00000 2.58892 R5 1.82713 -0.00000 0.00000 -0.00000 -0.00000 1.82713 R6 2.67861 -0.00000 0.00000 -0.00000 -0.00000 2.67861 R7 2.57162 -0.00000 0.00000 -0.00000 -0.00000 2.57162 R8 2.49760 0.00000 0.00000 0.00000 0.00000 2.49760 R9 2.57338 -0.00000 0.00000 -0.00000 -0.00000 2.57338 R10 2.50363 0.00000 0.00000 0.00000 0.00000 2.50363 R11 2.55284 -0.00000 0.00000 -0.00000 -0.00000 2.55284 R12 2.72593 0.00000 0.00000 0.00000 0.00000 2.72593 R13 2.53855 0.00000 0.00000 0.00000 0.00000 2.53855 R14 2.54009 -0.00000 0.00000 -0.00000 -0.00000 2.54009 R15 2.20858 0.00000 0.00000 0.00000 0.00000 2.20858 R16 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 R17 2.04138 -0.00000 0.00000 -0.00000 -0.00000 2.04138 R18 2.92957 -0.00000 0.00000 -0.00000 -0.00000 2.92957 R19 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R20 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R21 2.95118 -0.00000 0.00000 -0.00000 -0.00000 2.95118 R22 2.78998 0.00000 0.00000 0.00000 0.00000 2.78998 R23 2.63821 0.00000 0.00000 0.00000 0.00000 2.63821 R24 2.63524 -0.00000 0.00000 0.00000 0.00000 2.63524 R25 2.62379 0.00000 0.00000 0.00000 0.00000 2.62379 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.63975 0.00000 0.00000 0.00000 0.00000 2.63975 R28 2.60250 -0.00000 0.00000 -0.00000 -0.00000 2.60250 R29 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R30 2.58505 -0.00000 0.00000 -0.00000 -0.00000 2.58505 R31 2.60971 -0.00000 0.00000 -0.00000 -0.00000 2.60971 R32 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R33 2.64721 0.00000 0.00000 0.00000 0.00000 2.64721 R34 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R35 2.76947 -0.00000 0.00000 -0.00000 -0.00000 2.76947 R36 2.65083 -0.00000 0.00000 -0.00000 -0.00000 2.65083 R37 2.65182 -0.00000 0.00000 -0.00000 -0.00000 2.65182 R38 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R39 2.05086 -0.00000 0.00000 -0.00000 -0.00000 2.05086 R40 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65296 0.00000 0.00000 -0.00000 -0.00000 2.65296 R43 2.69255 0.00000 0.00000 0.00000 0.00000 2.69255 R44 2.61539 0.00000 0.00000 0.00000 0.00000 2.61539 R45 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R46 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.54865 -0.00000 0.00000 -0.00000 -0.00000 1.54865 A2 1.89279 0.00000 0.00000 0.00000 0.00000 1.89279 A3 1.78250 -0.00000 0.00000 -0.00000 -0.00000 1.78250 A4 1.77461 -0.00000 0.00000 -0.00000 -0.00000 1.77460 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A7 2.25554 -0.00000 0.00000 -0.00000 -0.00000 2.25554 A8 1.95386 -0.00000 0.00000 -0.00000 -0.00000 1.95386 A9 2.02221 0.00000 0.00000 0.00000 0.00000 2.02221 A10 2.14671 -0.00000 0.00000 -0.00000 -0.00000 2.14671 A11 2.11423 -0.00000 0.00000 -0.00000 -0.00000 2.11423 A12 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A13 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A14 2.13530 -0.00000 0.00000 -0.00000 -0.00000 2.13530 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.88116 0.00000 0.00000 -0.00000 -0.00000 1.88116 A17 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A18 1.92698 0.00000 0.00000 0.00000 0.00000 1.92698 A19 1.88558 0.00000 0.00000 0.00000 0.00000 1.88558 A20 1.91237 -0.00000 0.00000 0.00000 0.00000 1.91237 A21 1.81950 0.00000 0.00000 0.00000 0.00000 1.81950 A22 1.94098 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A23 1.95788 0.00000 0.00000 0.00000 0.00000 1.95789 A24 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A25 1.93571 -0.00000 0.00000 -0.00000 -0.00000 1.93571 A26 1.90918 0.00000 0.00000 -0.00000 -0.00000 1.90918 A27 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A28 2.11818 0.00000 0.00000 0.00000 0.00000 2.11818 A29 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 A30 2.07994 -0.00000 0.00000 -0.00000 -0.00000 2.07994 A31 2.12417 0.00000 0.00000 -0.00000 -0.00000 2.12417 A32 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A33 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A34 2.08719 0.00000 0.00000 -0.00000 -0.00000 2.08719 A35 2.12725 -0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.05536 -0.00000 0.00000 -0.00000 -0.00000 2.05536 A37 2.07439 -0.00000 0.00000 -0.00000 -0.00000 2.07439 A38 2.15259 0.00000 0.00000 0.00000 0.00000 2.15259 A39 2.11599 0.00000 0.00000 0.00000 0.00000 2.11599 A40 2.06013 0.00000 0.00000 0.00000 0.00000 2.06013 A41 2.10376 0.00000 0.00000 0.00000 0.00000 2.10376 A42 2.11753 -0.00000 0.00000 -0.00000 -0.00000 2.11753 A43 2.23358 -0.00000 0.00000 -0.00000 -0.00000 2.23358 A44 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 A45 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A46 1.96646 0.00000 0.00000 0.00000 0.00000 1.96646 A47 2.18553 -0.00000 0.00000 -0.00000 -0.00000 2.18553 A48 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A49 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A50 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A51 2.23277 0.00000 0.00000 0.00000 0.00000 2.23277 A52 2.00410 0.00000 0.00000 0.00000 0.00000 2.00410 A53 2.09685 -0.00000 0.00000 -0.00000 -0.00000 2.09685 A54 2.18222 0.00000 0.00000 0.00000 0.00000 2.18222 A55 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A56 2.08585 -0.00000 0.00000 -0.00000 -0.00000 2.08585 A57 2.07667 0.00000 0.00000 0.00000 0.00000 2.07667 A58 2.10774 -0.00000 0.00000 -0.00000 -0.00000 2.10774 A59 2.10269 0.00000 0.00000 -0.00000 -0.00000 2.10269 A60 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A63 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A64 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A65 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A66 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A67 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A68 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A69 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A70 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A71 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A72 2.10053 0.00000 0.00000 -0.00000 -0.00000 2.10053 A73 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A74 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 -0.01429 0.00000 0.00000 0.00000 0.00000 -0.01429 D2 3.07080 0.00000 0.00000 0.00000 0.00000 3.07080 D3 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D4 3.13700 0.00000 0.00000 -0.00000 -0.00000 3.13700 D5 -2.98066 0.00000 0.00000 -0.00000 -0.00000 -2.98066 D6 -0.93766 -0.00000 0.00000 -0.00000 -0.00000 -0.93766 D7 1.20682 -0.00000 0.00000 -0.00000 -0.00000 1.20682 D8 0.00363 -0.00000 0.00000 -0.00000 -0.00000 0.00363 D9 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D10 -0.01237 0.00000 0.00000 0.00000 0.00000 -0.01237 D11 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13307 D12 -0.01368 0.00000 0.00000 0.00000 0.00000 -0.01368 D13 -3.03048 0.00000 0.00000 0.00000 0.00000 -3.03048 D14 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D15 -3.12546 -0.00000 0.00000 -0.00000 -0.00000 -3.12546 D16 0.01734 -0.00000 0.00000 -0.00000 -0.00000 0.01734 D17 -3.12789 -0.00000 0.00000 0.00000 0.00000 -3.12789 D18 3.02010 -0.00000 0.00000 -0.00000 -0.00000 3.02010 D19 -0.12512 0.00000 0.00000 0.00000 0.00000 -0.12512 D20 1.72186 -0.00000 0.00000 -0.00000 -0.00000 1.72186 D21 -0.39540 0.00000 0.00000 -0.00000 -0.00000 -0.39540 D22 -2.47517 -0.00000 0.00000 -0.00000 -0.00000 -2.47517 D23 -1.26793 -0.00000 0.00000 -0.00000 -0.00000 -1.26793 D24 2.89801 0.00000 0.00000 -0.00000 -0.00000 2.89801 D25 0.81823 -0.00000 0.00000 -0.00000 -0.00000 0.81823 D26 0.01973 -0.00000 0.00000 -0.00000 -0.00000 0.01973 D27 -3.06743 -0.00000 0.00000 -0.00000 -0.00000 -3.06743 D28 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D29 3.13181 -0.00000 0.00000 -0.00000 -0.00000 3.13181 D30 1.18822 -0.00000 0.00000 -0.00000 -0.00000 1.18822 D31 -0.88393 0.00000 0.00000 -0.00000 -0.00000 -0.88393 D32 -2.98439 0.00000 0.00000 0.00000 0.00000 -2.98439 D33 -3.00461 -0.00000 0.00000 -0.00000 -0.00000 -3.00461 D34 1.20643 0.00000 0.00000 -0.00000 -0.00000 1.20643 D35 -0.89403 -0.00000 0.00000 -0.00000 -0.00000 -0.89403 D36 -0.91365 -0.00000 0.00000 -0.00000 -0.00000 -0.91365 D37 -2.98580 0.00000 0.00000 -0.00000 -0.00000 -2.98580 D38 1.19692 0.00000 0.00000 -0.00000 -0.00000 1.19692 D39 -0.08733 0.00000 0.00000 -0.00000 -0.00000 -0.08733 D40 -3.10458 -0.00000 0.00000 -0.00000 -0.00000 -3.10458 D41 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 D42 -1.11041 -0.00000 0.00000 -0.00000 -0.00000 -1.11041 D43 -2.25957 -0.00000 0.00000 -0.00000 -0.00000 -2.25957 D44 1.00637 -0.00000 0.00000 -0.00000 -0.00000 1.00637 D45 0.20979 0.00000 0.00000 0.00000 0.00000 0.20979 D46 -2.95503 0.00000 0.00000 0.00000 0.00000 -2.95503 D47 -1.81692 -0.00000 0.00000 0.00000 0.00000 -1.81692 D48 1.30144 -0.00000 0.00000 0.00000 0.00000 1.30144 D49 2.37212 -0.00000 0.00000 0.00000 0.00000 2.37212 D50 -0.79270 -0.00000 0.00000 0.00000 0.00000 -0.79270 D51 -3.03835 -0.00000 0.00000 -0.00000 -0.00000 -3.03835 D52 0.04213 0.00000 0.00000 0.00000 0.00000 0.04213 D53 -0.01756 -0.00000 0.00000 -0.00000 -0.00000 -0.01756 D54 3.06292 0.00000 0.00000 0.00000 0.00000 3.06292 D55 -0.00943 -0.00000 0.00000 -0.00000 -0.00000 -0.00943 D56 3.06862 0.00000 0.00000 0.00000 0.00000 3.06862 D57 -3.02821 -0.00000 0.00000 -0.00000 -0.00000 -3.02821 D58 0.04985 0.00000 0.00000 0.00000 0.00000 0.04985 D59 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D60 -0.03890 -0.00000 0.00000 -0.00000 -0.00000 -0.03890 D61 0.06295 -0.00000 0.00000 -0.00000 -0.00000 0.06295 D62 -3.12104 -0.00000 0.00000 -0.00000 -0.00000 -3.12104 D63 -3.12169 0.00000 0.00000 0.00000 0.00000 -3.12169 D64 0.06251 0.00000 0.00000 0.00000 0.00000 0.06251 D65 0.06275 0.00000 0.00000 0.00000 0.00000 0.06275 D66 -3.03623 0.00000 0.00000 0.00000 0.00000 -3.03623 D67 -0.03015 0.00000 0.00000 -0.00000 -0.00000 -0.03015 D68 3.06677 -0.00000 0.00000 -0.00000 -0.00000 3.06676 D69 3.05076 0.00000 0.00000 0.00000 0.00000 3.05076 D70 -0.02572 -0.00000 0.00000 0.00000 0.00000 -0.02572 D71 0.03574 -0.00000 0.00000 -0.00000 -0.00000 0.03574 D72 3.11584 0.00000 0.00000 0.00000 0.00000 3.11584 D73 -3.08303 -0.00000 0.00000 -0.00000 -0.00000 -3.08303 D74 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D75 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D76 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D77 -3.12598 -0.00000 0.00000 0.00000 0.00000 -3.12598 D78 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D79 -3.09251 0.00000 0.00000 0.00000 0.00000 -3.09251 D80 0.04654 0.00000 0.00000 0.00000 0.00000 0.04654 D81 0.05615 -0.00000 0.00000 0.00000 0.00000 0.05615 D82 -3.08799 -0.00000 0.00000 0.00000 0.00000 -3.08799 D83 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D84 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D88 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D89 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D90 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D91 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D93 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D94 -0.00383 0.00000 0.00000 -0.00000 -0.00000 -0.00383 D95 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D96 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D97 3.13935 0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D100 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D101 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D102 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.503500D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.788 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6925 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3489 -DE/DX = 0.0 ! ! R4 R(3,20) 1.37 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9669 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4175 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3217 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3249 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3509 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4425 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3433 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3442 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1687 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0813 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5503 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0885 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0931 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5617 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4764 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3961 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3945 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3884 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3969 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3772 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0887 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3679 -DE/DX = 0.0 ! ! R31 R(21,22) 1.381 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0849 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4008 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4655 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4028 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4033 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0853 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4034 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0845 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4039 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4248 -DE/DX = 0.0 ! ! R44 R(29,30) 1.384 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0847 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0845 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7314 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.4489 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1296 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6774 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7547 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.5447 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2328 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.9482 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.864 -DE/DX = 0.0 ! ! A10 A(6,11,32) 122.9973 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1362 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5659 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0902 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3435 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.4716 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7823 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5617 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.408 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.036 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5706 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2496 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.2097 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1785 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.78 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.9078 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.3878 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7653 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.3626 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.4983 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.1719 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7062 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.031 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4861 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5869 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8827 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.7635 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.8536 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3346 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.2375 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.037 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.5363 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.3255 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9747 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0675 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9458 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6697 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2215 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.0274 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8137 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2551 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9284 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.8264 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1404 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.032 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5048 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5106 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9844 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7647 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.4754 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7592 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.802 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4023 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.7956 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.8787 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9892 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.132 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8174 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.7534 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4291 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7527 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.8955 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3518 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9651 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0068 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.819 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.9438 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.2917 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7371 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.779 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7242 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.1455 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2078 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6289 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7086 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5117 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7835 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.6338 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.357 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0757 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9933 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2147 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.0389 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.1691 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.6551 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.6545 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.8168 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6469 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0435 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.8812 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1303 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.7505 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9259 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4393 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0799 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.6455 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -170.993 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1514 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.1232 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.2243 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3485 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.0739 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5786 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.0039 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.8791 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.2535 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.6217 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.464 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.6608 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 12.02 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.311 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.1018 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5671 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.9125 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.4186 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.0847 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.414 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0063 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4925 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5405 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8192 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.5034 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.8563 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.7998 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.229 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.6069 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.8223 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.8599 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.5817 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.5954 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.9631 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7277 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.7127 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7955 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.4738 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.048 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.5243 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6448 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1685 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2875 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9018 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1052 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5091 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.1878 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.6663 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.217 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.9289 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9497 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2455 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0948 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6094 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9524 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0583 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0945 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9161 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0389 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9284 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6702 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2193 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0186 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9438 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8716 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0537 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0188 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9776 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.944 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0524 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0385 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9724 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9652 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.024 -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 0.360799D+01 0.917060D+01 0.305898D+02 x -0.516581D-01 -0.131302D+00 -0.437976D+00 y -0.312163D+01 -0.793438D+01 -0.264663D+02 z 0.180842D+01 0.459655D+01 0.153324D+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 0.582086D+03 0.862563D+02 0.959730D+02 aniso 0.877766D+03 0.130072D+03 0.144724D+03 xx 0.199920D+03 0.296251D+02 0.329623D+02 yx -0.457758D+02 -0.678327D+01 -0.754740D+01 yy 0.455233D+03 0.674586D+02 0.750578D+02 zx -0.180058D+02 -0.266818D+01 -0.296875D+01 zy -0.209244D+03 -0.310068D+02 -0.344997D+02 zz 0.109111D+04 0.161685D+03 0.179899D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.25536059 17.75530525 -1.44757573 9 -0.01235727 8.73811843 -11.02188418 9 5.32925172 17.47905751 -12.13284417 8 4.90701495 13.84697792 -4.98638726 1 3.11414350 13.69140789 -4.67047343 7 9.27708050 8.45609912 -8.67293059 7 8.99791025 12.01411684 -11.07318282 7 8.75535851 12.57343021 -8.57306254 7 3.47712733 21.67039269 -4.36973904 7 0.42413373 34.90800240 0.34098026 6 9.31280846 9.53120965 -11.00875332 6 8.90326940 10.43185235 -7.19148376 6 8.11297560 15.09937023 -7.77453562 6 5.25434249 15.34215979 -7.18155663 6 3.71681397 14.26731644 -9.45975201 6 2.41216613 11.98892006 -9.20095674 6 1.24757965 10.93610016 -11.30323350 6 1.26925495 12.13413790 -13.65536128 6 2.61499997 14.35089121 -13.87442207 6 3.83481924 15.38492805 -11.84334470 6 4.54734913 18.00835104 -6.76256061 6 4.05194486 19.20094017 -4.49476444 6 3.59141005 20.59511111 -0.13452316 6 3.23829301 22.46929244 -1.97041116 6 2.63643905 25.12019051 -1.44079065 6 2.48301719 26.03655495 1.04187188 6 1.91417382 28.54737520 1.50898459 6 1.48630795 30.20136725 -0.51947146 6 1.63758305 29.30360160 -3.01132065 6 2.20756055 26.79005126 -3.45568560 6 0.90261846 32.78716400 -0.04748731 1 9.59646895 8.45730361 -12.72383859 1 8.73453230 10.43077678 -5.15709023 1 2.37297516 10.96708943 -7.42776384 1 0.17065587 11.32182456 -15.19341824 1 4.43043322 19.21358957 -8.41698624 1 3.46791737 20.78693318 1.89654453 1 2.81801094 24.78799637 2.63400778 1 1.80055149 29.24447739 3.43273989 1 1.30686067 30.58545548 -4.57621131 1 2.32941856 26.07931022 -5.37395724 1 8.64423864 16.39005930 -9.28546371 1 9.16410092 15.57105930 -6.06004708 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.360799D+01 0.917060D+01 0.305898D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.360799D+01 0.917060D+01 0.305898D+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 0.582086D+03 0.862563D+02 0.959730D+02 aniso 0.877766D+03 0.130072D+03 0.144724D+03 xx 0.200409D+03 0.296976D+02 0.330430D+02 yx -0.285493D+02 -0.423057D+01 -0.470714D+01 yy 0.750314D+03 0.111185D+03 0.123710D+03 zx 0.422500D+02 0.626080D+01 0.696608D+01 zy 0.380073D+03 0.563210D+02 0.626655D+02 zz 0.795536D+03 0.117886D+03 0.131166D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\24-Feb-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1849697816,5.354837764 ,7.7774307084\F,0.038814188,7.3646543927,1.07717445\F,2.8353350792,10. 1690319161,4.8249545114\O,2.5736415515,5.9352944687,5.0543422355\H,1.6 233101534,5.7572100471,5.0533239515\N,4.937336103,6.1738168633,1.64146 69123\N,4.7922750433,8.2179514626,2.6317279709\N,4.6425550276,7.222739 5158,3.5490937365\N,1.7782471397,7.7348389701,8.7889619917\N,0.0693986 053,9.1034685105,16.0760364668\C,4.9692429445,7.5283381692,1.514421441 9\C,4.7196991613,6.0213659274,2.9361546984\C,4.2855871737,7.530101335, 4.9125097859\C,2.7675173216,7.3355070502,5.1592908743\C,1.9759577349,8 .1001099721,4.0512692267\C,1.2936501574,7.3828383199,3.0668789854\C,0. 6979870205,8.0711126951,2.0184264725\C,0.7220452932,9.4657743121,1.943 2311701\C,1.4260657109,10.1483198471,2.9102490244\C,2.0515742564,9.487 4190975,3.9316355654\C,2.3786268882,7.8541265665,6.4857645783\C,2.0941 163122,7.1344009566,7.629534336\C,1.8113215089,5.5099935169,9.42085613 05\C,1.6302115145,6.8493224998,9.7893149251\C,1.2961794859,7.312776845 9,11.1389251235\C,1.1921917005,6.4198977659,12.2158090496\C,0.87671099 3,6.8746627009,13.4849562996\C,0.6584715148,8.2440656253,13.7009603664 \C,0.7613118237,9.1460945636,12.6301388517\C,1.077232174,8.680185457,1 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M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 3 hours 13 minutes 32.7 seconds. Elapsed time: 0 days 0 hours 48 minutes 25.6 seconds. File lengths (MBytes): RWF= 1416 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 24 09:53:09 2023.