Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_toluene.com Output=isavuconazole_2113413_M06L_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-35935.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= 35937. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 25-Feb-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=toluene) ---------------------------------------------------------------------- 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=13,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 12 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 3 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 98 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00585 SCF Done: E(RM06L) = -1754.60515322 A.U. after 28 cycles NFock= 28 Conv=0.51D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60754 -24.53350 -24.53349 -19.03302 -14.28432 Alpha occ. eigenvalues -- -14.21959 -14.21765 -14.20004 -14.18646 -10.17819 Alpha occ. eigenvalues -- -10.16085 -10.15700 -10.15150 -10.14103 -10.13322 Alpha occ. eigenvalues -- -10.13172 -10.13063 -10.12429 -10.11583 -10.11420 Alpha occ. eigenvalues -- -10.11184 -10.10916 -10.10412 -10.10331 -10.10176 Alpha occ. eigenvalues -- -10.10007 -10.09354 -10.08334 -10.08042 -10.06795 Alpha occ. eigenvalues -- -7.96054 -5.87196 -5.86787 -5.86414 -1.20776 Alpha occ. eigenvalues -- -1.20328 -1.05201 -1.04192 -0.95981 -0.88030 Alpha occ. eigenvalues -- -0.87684 -0.85354 -0.84266 -0.81710 -0.80078 Alpha 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0.493903 30 C 0.505470 -0.062238 -0.043826 -0.043352 0.493903 4.979040 31 C 0.000638 0.004773 -0.039996 0.267661 -0.039999 0.004262 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 -0.000005 37 H -0.003448 0.001584 0.000077 -0.000000 0.000001 -0.000184 38 H -0.035783 0.369597 -0.027392 0.002426 0.000548 0.003925 39 H 0.001450 -0.025665 0.375108 -0.034927 0.003299 0.000509 40 H 0.001522 0.000464 0.003384 -0.035906 0.375698 -0.025188 41 H -0.034934 0.003626 0.000482 0.002377 -0.030440 0.375057 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 0.000029 -0.000007 -0.000000 0.004162 2 F 0.000000 -0.000000 0.000000 -0.000945 -0.000203 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.014027 4 O 0.000000 0.000000 0.002750 0.008998 -0.000000 0.002627 5 H 0.000000 0.000000 -0.000098 -0.001556 0.000000 0.000019 6 N 0.000000 -0.040517 -0.028289 0.000069 0.000000 -0.000000 7 N 0.000000 -0.047501 0.002702 -0.000057 -0.000002 -0.000006 8 N 0.000000 0.005116 -0.042508 0.000110 -0.000000 -0.000007 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000567 10 N 0.864821 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404798 0.006207 -0.000030 0.000002 -0.000000 12 C 0.000000 0.006316 0.390739 0.000652 -0.000000 -0.000005 13 C 0.000000 -0.000125 0.002351 -0.000660 0.000001 -0.000495 14 C 0.000000 0.000001 -0.000165 -0.007267 0.000011 -0.025275 15 C -0.000000 -0.000007 0.000078 -0.041122 0.000626 -0.006947 16 C 0.000000 -0.000001 0.000016 0.363044 0.003806 -0.000193 17 C 0.000000 0.000004 -0.000001 -0.019201 -0.040986 0.000002 18 C 0.000000 0.000011 0.000000 0.004946 0.366664 -0.000011 19 C -0.000000 0.000003 0.000000 0.000218 -0.026975 0.000148 20 C 0.000000 0.000001 -0.000004 0.002575 0.001765 -0.000165 21 C -0.000000 -0.000000 0.000026 0.000410 0.000001 0.359854 22 C -0.000000 -0.000000 -0.000000 -0.000012 -0.000000 -0.030491 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000007 0.000000 0.000000 -0.000000 0.000000 0.000322 25 C 0.000638 0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004773 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039996 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.267661 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039999 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004262 -0.000000 0.000000 0.000000 -0.000000 -0.000005 31 C 4.675015 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.504222 -0.000098 0.000000 0.000000 0.000000 33 H -0.000000 -0.000098 0.478025 0.000043 0.000000 -0.000001 34 H -0.000000 0.000000 0.000043 0.534096 -0.000137 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000137 0.522495 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000024 0.000000 0.478835 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000177 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003437 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003673 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000145 -0.000000 -0.000000 0.000000 -0.000000 0.000064 42 H 0.000000 -0.000021 -0.000107 -0.000004 -0.000000 0.000033 43 H 0.000000 0.000006 0.000562 -0.000011 -0.000000 0.000102 37 38 39 40 41 42 1 S -0.028787 0.000008 -0.000000 -0.000000 0.000069 -0.000006 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 -0.000000 0.000000 0.000000 0.008910 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002702 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000193 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000172 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003458 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030694 9 N 0.003637 -0.000015 0.000001 -0.000004 0.013759 0.000002 10 N 0.000000 -0.000000 0.000730 0.000692 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000157 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003509 13 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.383887 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.032158 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005380 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000092 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 18 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000067 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000408 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000020 -0.001216 22 C 0.002877 -0.000002 -0.000000 -0.000000 -0.000280 0.000254 23 C 0.361860 0.003725 0.000003 0.000002 0.000506 0.000000 24 C -0.008845 -0.008526 -0.000144 -0.000130 -0.009034 0.000000 25 C -0.003448 -0.035783 0.001450 0.001522 -0.034934 0.000000 26 C 0.001584 0.369597 -0.025665 0.000464 0.003626 0.000000 27 C 0.000077 -0.027392 0.375108 0.003384 0.000482 -0.000000 28 C -0.000000 0.002426 -0.034927 -0.035906 0.002377 0.000000 29 C 0.000001 0.000548 0.003299 0.375698 -0.030440 0.000000 30 C -0.000184 0.003925 0.000509 -0.025188 0.375057 0.000000 31 C 0.000000 -0.000177 -0.003437 -0.003673 -0.000145 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000107 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000064 0.000033 37 H 0.460029 0.000718 0.000000 0.000000 -0.000006 0.000000 38 H 0.000718 0.547556 -0.003873 0.000017 -0.000147 0.000000 39 H 0.000000 -0.003873 0.504696 -0.000140 0.000016 0.000000 40 H 0.000000 0.000017 -0.000140 0.503248 -0.003432 0.000000 41 H -0.000006 -0.000147 0.000016 -0.003432 0.503718 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.492949 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018908 43 1 S 0.000700 2 F -0.000000 3 F 0.000125 4 O -0.001748 5 H -0.000201 6 N 0.000072 7 N 0.002652 8 N -0.036631 9 N -0.000021 10 N 0.000000 11 C -0.000264 12 C -0.001244 13 C 0.388755 14 C -0.040673 15 C 0.005483 16 C 0.000031 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000025 21 C -0.002522 22 C 0.001118 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 0.000562 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 -0.018908 43 H 0.526025 Mulliken charges: 1 1 S 0.351420 2 F -0.324294 3 F -0.332083 4 O -0.597445 5 H 0.354333 6 N -0.504243 7 N -0.290894 8 N -0.275059 9 N -0.511944 10 N -0.500941 11 C 0.195107 12 C 0.262615 13 C -0.080028 14 C 0.235676 15 C -0.018951 16 C -0.242996 17 C 0.420081 18 C -0.237853 19 C -0.136588 20 C 0.372823 21 C -0.139439 22 C 0.076439 23 C -0.390321 24 C 0.320381 25 C 0.063851 26 C -0.156295 27 C -0.136043 28 C 0.069074 29 C -0.130830 30 C -0.144849 31 C 0.270264 32 H 0.167790 33 H 0.187744 34 H 0.155885 35 H 0.172943 36 H 0.202817 37 H 0.210564 38 H 0.147393 39 H 0.182374 40 H 0.183446 41 H 0.178762 42 H 0.192740 43 H 0.176575 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.351420 2 F -0.324294 3 F -0.332083 4 O -0.243112 6 N -0.504243 7 N -0.290894 8 N -0.275059 9 N -0.511944 10 N -0.500941 11 C 0.362898 12 C 0.450359 13 C 0.289287 14 C 0.235676 15 C -0.018951 16 C -0.087111 17 C 0.420081 18 C -0.064911 19 C -0.136588 20 C 0.372823 21 C 0.063378 22 C 0.076439 23 C -0.179757 24 C 0.320381 25 C 0.063851 26 C -0.008901 27 C 0.046331 28 C 0.069074 29 C 0.052616 30 C 0.033912 31 C 0.270264 Electronic spatial extent (au): = 102090.9079 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1721 Y= -6.2611 Z= 2.5892 Tot= 6.7775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3734 YY= -266.8368 ZZ= -221.4068 XY= -9.3357 XZ= 27.8138 YZ= -46.4550 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.1656 YY= -43.2978 ZZ= 2.1322 XY= -9.3357 XZ= 27.8138 YZ= -46.4550 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1147.8499 YYY= -5044.5914 ZZZ= -5509.3215 XYY= -511.0051 XXY= -1393.5312 XXZ= -1171.7241 XZZ= -42.3736 YZZ= -2456.4668 YYZ= -1989.5027 XYZ= 134.5940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7361.5742 YYYY= -73938.7663 ZZZZ= -114075.4317 XXXY= -8390.9873 XXXZ= -5627.2585 YYYX= -9891.7989 YYYZ= -36501.1363 ZZZX= -2158.0727 ZZZY= -52805.9855 XXYY= -12263.8725 XXZZ= -12632.5661 YYZZ= -35941.2878 XXYZ= -9098.1301 YYXZ= -1346.1319 ZZXY= -746.3597 N-N= 2.810349274074D+03 E-N=-9.728651122115D+03 KE= 1.743345257430D+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 -0.000722346 0.001040417 0.001926468 2 9 -0.000667174 -0.001233070 -0.001321338 3 9 0.001130008 0.001092888 0.001174851 4 8 -0.004172989 0.000901707 -0.000106891 5 1 0.004253925 0.000020270 -0.000143012 6 7 0.000095965 0.000807192 -0.001170605 7 7 0.000205371 -0.001304074 0.000068775 8 7 -0.000359401 -0.000755807 -0.001292357 9 7 -0.000102916 0.000475144 0.000466663 10 7 -0.000075748 0.000116638 0.000282748 11 6 0.000616140 0.001840799 -0.003387788 12 6 -0.000628233 -0.001562228 0.003913579 13 6 0.001427534 0.000558431 0.002650192 14 6 -0.000553456 -0.002578770 -0.000264754 15 6 0.000560922 0.000374619 0.000811328 16 6 0.000420590 -0.001947783 -0.000725801 17 6 0.000580317 0.001682945 0.001623117 18 6 -0.001340471 -0.001383276 -0.001236458 19 6 0.001136573 0.004660904 0.000852763 20 6 -0.002352740 -0.003443424 -0.002462433 21 6 0.000125591 0.001524136 0.000716816 22 6 0.000216065 -0.001467787 -0.000814938 23 6 0.000576678 -0.002461166 -0.000911374 24 6 -0.000087693 0.001317179 -0.000328226 25 6 -0.000167897 0.000234967 0.000423409 26 6 0.000357713 -0.002292856 -0.000304409 27 6 -0.000239257 -0.001316379 0.001806216 28 6 0.000183775 -0.000330351 -0.000667903 29 6 -0.000362934 0.002517956 0.000306532 30 6 0.000113401 0.000948676 -0.001015306 31 6 0.000179447 -0.000216364 -0.000707810 32 1 -0.000170013 -0.000568680 0.001191819 33 1 0.000166802 0.001668704 -0.000454565 34 1 -0.000250342 0.001407814 0.000565719 35 1 0.000764181 -0.000649881 0.000834881 36 1 0.000221229 -0.001146729 -0.000219872 37 1 0.000184170 0.001180539 -0.001042905 38 1 -0.000295384 0.001724531 0.000374863 39 1 0.000208315 0.000849776 -0.001432215 40 1 0.000278521 -0.001525183 -0.000461001 41 1 -0.000246240 -0.000684912 0.001437083 42 1 -0.000403184 -0.001263677 0.000034365 43 1 -0.000804814 0.001186165 -0.000990226 ------------------------------------------------------------------- Cartesian Forces: Max 0.004660904 RMS 0.001345847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004200824 RMS 0.000698237 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01091 0.01165 0.01220 Eigenvalues --- 0.01395 0.01395 0.01446 0.01567 0.01717 Eigenvalues --- 0.01753 0.01753 0.01799 0.01829 0.01927 Eigenvalues --- 0.02010 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02152 0.02168 0.02169 0.02172 0.02173 Eigenvalues --- 0.02194 0.02204 0.02209 0.02213 0.02261 Eigenvalues --- 0.02283 0.02312 0.02315 0.02418 0.02453 Eigenvalues --- 0.02472 0.02512 0.04382 0.05509 0.05676 Eigenvalues --- 0.07106 0.07398 0.09344 0.12751 0.15949 Eigenvalues --- 0.15982 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17054 0.17568 0.22000 0.22000 0.22042 Eigenvalues --- 0.22964 0.23128 0.23309 0.23479 0.23649 Eigenvalues --- 0.23909 0.24000 0.24700 0.24784 0.24960 Eigenvalues --- 0.24964 0.24970 0.24973 0.24992 0.24999 Eigenvalues --- 0.25000 0.25000 0.26447 0.26595 0.27750 Eigenvalues --- 0.34099 0.34708 0.34810 0.34907 0.35010 Eigenvalues --- 0.35101 0.35132 0.35149 0.35187 0.35213 Eigenvalues --- 0.35357 0.35541 0.35609 0.35646 0.36261 Eigenvalues --- 0.39613 0.41429 0.41657 0.42096 0.42254 Eigenvalues --- 0.42624 0.44111 0.44218 0.45110 0.45141 Eigenvalues --- 0.46121 0.46160 0.46670 0.46851 0.48296 Eigenvalues --- 0.48539 0.49884 0.50257 0.51262 0.52777 Eigenvalues --- 0.53148 0.53150 0.53658 0.55246 0.56432 Eigenvalues --- 0.57698 0.61393 1.22432 RFO step: Lambda=-3.87202744D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02501920 RMS(Int)= 0.00017223 Iteration 2 RMS(Cart)= 0.00031556 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38953 -0.00085 0.00000 -0.00325 -0.00325 3.38628 R2 3.21401 -0.00203 0.00000 -0.00576 -0.00576 3.20825 R3 2.53881 0.00189 0.00000 0.00335 0.00335 2.54216 R4 2.57162 0.00196 0.00000 0.00371 0.00371 2.57533 R5 1.83514 -0.00420 0.00000 -0.00790 -0.00790 1.82724 R6 2.68801 -0.00090 0.00000 -0.00215 -0.00215 2.68587 R7 2.57122 0.00030 0.00000 0.00084 0.00084 2.57207 R8 2.49092 0.00250 0.00000 0.00411 0.00411 2.49503 R9 2.57491 0.00048 0.00000 0.00067 0.00067 2.57558 R10 2.50203 0.00032 0.00000 0.00058 0.00059 2.50261 R11 2.55822 -0.00150 0.00000 -0.00295 -0.00295 2.55528 R12 2.72082 0.00103 0.00000 0.00261 0.00261 2.72343 R13 2.53329 0.00047 0.00000 0.00087 0.00088 2.53416 R14 2.54507 -0.00038 0.00000 -0.00063 -0.00063 2.54444 R15 2.20801 0.00031 0.00000 0.00026 0.00026 2.20827 R16 2.04697 -0.00133 0.00000 -0.00373 -0.00373 2.04324 R17 2.04639 -0.00169 0.00000 -0.00473 -0.00473 2.04167 R18 2.92688 0.00010 0.00000 0.00037 0.00037 2.92725 R19 2.06152 -0.00130 0.00000 -0.00374 -0.00374 2.05778 R20 2.07163 -0.00174 0.00000 -0.00509 -0.00509 2.06654 R21 2.95316 0.00021 0.00000 0.00079 0.00079 2.95395 R22 2.78811 -0.00008 0.00000 -0.00022 -0.00022 2.78788 R23 2.63833 -0.00045 0.00000 -0.00111 -0.00111 2.63722 R24 2.63674 0.00009 0.00000 0.00019 0.00019 2.63692 R25 2.62482 -0.00009 0.00000 -0.00030 -0.00030 2.62452 R26 2.05098 -0.00141 0.00000 -0.00398 -0.00398 2.04700 R27 2.64303 0.00023 0.00000 0.00050 0.00050 2.64353 R28 2.58854 0.00190 0.00000 0.00385 0.00386 2.59240 R29 2.05984 -0.00130 0.00000 -0.00372 -0.00372 2.05612 R30 2.57893 0.00074 0.00000 0.00154 0.00154 2.58047 R31 2.61369 -0.00060 0.00000 -0.00123 -0.00123 2.61246 R32 2.05330 -0.00118 0.00000 -0.00333 -0.00333 2.04997 R33 2.63832 0.00107 0.00000 0.00231 0.00231 2.64063 R34 2.04806 -0.00158 0.00000 -0.00443 -0.00443 2.04363 R35 2.76975 0.00006 0.00000 0.00016 0.00016 2.76991 R36 2.65009 0.00023 0.00000 0.00051 0.00051 2.65060 R37 2.65117 0.00042 0.00000 0.00092 0.00092 2.65209 R38 2.61643 -0.00033 0.00000 -0.00068 -0.00068 2.61575 R39 2.05659 -0.00178 0.00000 -0.00508 -0.00508 2.05151 R40 2.65179 0.00024 0.00000 0.00054 0.00054 2.65233 R41 2.05433 -0.00166 0.00000 -0.00471 -0.00471 2.04963 R42 2.65217 0.00018 0.00000 0.00040 0.00040 2.65257 R43 2.69363 -0.00045 0.00000 -0.00107 -0.00107 2.69255 R44 2.61608 -0.00047 0.00000 -0.00099 -0.00099 2.61509 R45 2.05461 -0.00160 0.00000 -0.00456 -0.00456 2.05005 R46 2.05373 -0.00156 0.00000 -0.00444 -0.00444 2.04929 A1 1.54605 0.00031 0.00000 0.00085 0.00084 1.54689 A2 1.87845 0.00123 0.00000 0.00768 0.00768 1.88614 A3 1.78035 0.00068 0.00000 0.00404 0.00404 1.78440 A4 1.77152 0.00133 0.00000 0.00484 0.00484 1.77636 A5 1.91379 -0.00003 0.00000 -0.00057 -0.00057 1.91322 A6 2.09627 0.00097 0.00000 0.00449 0.00449 2.10075 A7 2.26261 -0.00093 0.00000 -0.00316 -0.00317 2.25945 A8 1.95764 -0.00064 0.00000 -0.00221 -0.00221 1.95543 A9 2.02695 -0.00156 0.00000 -0.00634 -0.00634 2.02061 A10 2.14359 0.00085 0.00000 0.00359 0.00359 2.14718 A11 2.11260 0.00071 0.00000 0.00276 0.00276 2.11536 A12 1.93195 -0.00043 0.00000 -0.00192 -0.00193 1.93003 A13 2.21437 0.00063 0.00000 0.00358 0.00358 2.21795 A14 2.13686 -0.00021 0.00000 -0.00166 -0.00166 2.13520 A15 1.95107 -0.00048 0.00000 -0.00200 -0.00200 1.94908 A16 1.87751 0.00038 0.00000 0.00393 0.00393 1.88144 A17 1.91409 0.00009 0.00000 -0.00063 -0.00064 1.91345 A18 1.92528 0.00007 0.00000 0.00087 0.00087 1.92615 A19 1.88291 0.00009 0.00000 -0.00094 -0.00094 1.88197 A20 1.91303 -0.00015 0.00000 -0.00127 -0.00127 1.91176 A21 1.81719 -0.00005 0.00000 0.00042 0.00043 1.81762 A22 1.93543 0.00000 0.00000 0.00255 0.00255 1.93799 A23 1.95086 0.00053 0.00000 0.00529 0.00529 1.95615 A24 1.89793 0.00028 0.00000 -0.00045 -0.00047 1.89746 A25 1.94987 -0.00060 0.00000 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2.04667 -0.00021 0.00000 -0.00122 -0.00122 2.04545 A45 2.00205 0.00006 0.00000 0.00047 0.00047 2.00253 A46 1.96447 0.00028 0.00000 0.00113 0.00112 1.96559 A47 2.18343 0.00023 0.00000 0.00086 0.00086 2.18429 A48 2.13406 -0.00052 0.00000 -0.00217 -0.00217 2.13189 A49 1.95067 0.00005 0.00000 0.00004 0.00003 1.95070 A50 2.10044 -0.00020 0.00000 -0.00115 -0.00115 2.09928 A51 2.23205 0.00016 0.00000 0.00108 0.00108 2.23313 A52 2.00580 -0.00000 0.00000 0.00012 0.00012 2.00591 A53 2.09083 0.00058 0.00000 0.00224 0.00224 2.09307 A54 2.18653 -0.00057 0.00000 -0.00234 -0.00234 2.18419 A55 2.12509 -0.00079 0.00000 -0.00321 -0.00321 2.12189 A56 2.08500 0.00034 0.00000 0.00132 0.00132 2.08632 A57 2.07309 0.00045 0.00000 0.00188 0.00188 2.07497 A58 2.11007 -0.00029 0.00000 -0.00119 -0.00119 2.10888 A59 2.09953 0.00030 0.00000 0.00153 0.00153 2.10106 A60 2.07359 -0.00000 0.00000 -0.00034 -0.00034 2.07324 A61 2.09340 -0.00036 0.00000 -0.00148 -0.00148 2.09191 A62 2.10315 -0.00010 0.00000 -0.00099 -0.00099 2.10216 A63 2.08663 0.00046 0.00000 0.00247 0.00247 2.08911 A64 2.08653 0.00082 0.00000 0.00339 0.00339 2.08992 A65 2.09630 -0.00033 0.00000 -0.00139 -0.00139 2.09491 A66 2.10036 -0.00049 0.00000 -0.00200 -0.00200 2.09836 A67 2.09547 -0.00058 0.00000 -0.00251 -0.00250 2.09297 A68 2.08555 0.00052 0.00000 0.00269 0.00269 2.08824 A69 2.10216 0.00006 0.00000 -0.00018 -0.00018 2.10198 A70 2.10781 -0.00004 0.00000 -0.00009 -0.00009 2.10772 A71 2.07015 0.00042 0.00000 0.00254 0.00254 2.07269 A72 2.10522 -0.00038 0.00000 -0.00245 -0.00245 2.10277 A73 3.13989 0.00002 0.00000 0.00118 0.00118 3.14108 A74 3.14150 0.00001 0.00000 0.00037 0.00037 3.14187 D1 -0.01264 -0.00010 0.00000 -0.00654 -0.00654 -0.01918 D2 3.07643 -0.00018 0.00000 -0.01047 -0.01048 3.06595 D3 0.00398 0.00009 0.00000 0.00657 0.00657 0.01055 D4 3.13707 0.00005 0.00000 0.00305 0.00305 3.14013 D5 -2.98737 -0.00025 0.00000 -0.00098 -0.00097 -2.98834 D6 -0.94907 0.00005 0.00000 -0.00006 -0.00007 -0.94914 D7 1.18823 0.00023 0.00000 0.00296 0.00296 1.19120 D8 0.00477 -0.00006 0.00000 -0.00187 -0.00186 0.00291 D9 3.13619 -0.00003 0.00000 -0.00131 -0.00131 3.13488 D10 -0.01520 0.00006 0.00000 0.00250 0.00250 -0.01270 D11 3.12956 0.00010 0.00000 0.00333 0.00333 3.13290 D12 -0.01632 -0.00000 0.00000 0.00114 0.00114 -0.01518 D13 -3.01711 0.00002 0.00000 -0.00359 -0.00360 -3.02071 D14 0.00720 0.00003 0.00000 0.00045 0.00044 0.00764 D15 -3.12442 -0.00000 0.00000 -0.00011 -0.00011 -3.12453 D16 0.02103 -0.00006 0.00000 -0.00251 -0.00251 0.01853 D17 -3.12357 -0.00009 0.00000 -0.00329 -0.00328 -3.12685 D18 3.00431 0.00012 0.00000 0.00365 0.00364 3.00796 D19 -0.14028 0.00009 0.00000 0.00287 0.00286 -0.13742 D20 1.70015 0.00018 0.00000 0.01069 0.01069 1.71083 D21 -0.41598 0.00014 0.00000 0.00824 0.00824 -0.40774 D22 -2.49548 0.00004 0.00000 0.00782 0.00782 -2.48765 D23 -1.26897 0.00008 0.00000 0.00446 0.00445 -1.26452 D24 2.89809 0.00004 0.00000 0.00201 0.00201 2.90009 D25 0.81859 -0.00006 0.00000 0.00159 0.00159 0.82018 D26 0.01800 0.00007 0.00000 0.00460 0.00459 0.02259 D27 -3.07276 0.00012 0.00000 0.00830 0.00829 -3.06447 D28 -0.01531 0.00001 0.00000 0.00052 0.00052 -0.01478 D29 3.13377 -0.00003 0.00000 -0.00234 -0.00235 3.13142 D30 1.19647 -0.00021 0.00000 -0.01773 -0.01773 1.17874 D31 -0.86776 -0.00031 0.00000 -0.02068 -0.02068 -0.88844 D32 -2.97847 0.00007 0.00000 -0.01421 -0.01421 -2.99268 D33 -2.99848 -0.00001 0.00000 -0.01350 -0.01350 -3.01198 D34 1.22048 -0.00011 0.00000 -0.01646 -0.01645 1.20403 D35 -0.89023 0.00028 0.00000 -0.00999 -0.00999 -0.90022 D36 -0.90935 -0.00009 0.00000 -0.01510 -0.01511 -0.92446 D37 -2.97358 -0.00019 0.00000 -0.01806 -0.01806 -2.99164 D38 1.19889 0.00020 0.00000 -0.01159 -0.01159 1.18730 D39 -0.10129 0.00026 0.00000 0.03866 0.03866 -0.06263 D40 -3.11299 0.00025 0.00000 0.03684 0.03684 -3.07615 D41 1.88673 0.00036 0.00000 0.04029 0.04029 1.92702 D42 -1.12497 0.00034 0.00000 0.03847 0.03847 -1.08650 D43 -2.26180 -0.00030 0.00000 0.03159 0.03159 -2.23021 D44 1.00969 -0.00032 0.00000 0.02977 0.02977 1.03946 D45 0.22583 -0.00015 0.00000 -0.00519 -0.00520 0.22064 D46 -2.93210 -0.00023 0.00000 -0.00995 -0.00995 -2.94205 D47 -1.80263 -0.00004 0.00000 -0.00536 -0.00536 -1.80798 D48 1.32263 -0.00011 0.00000 -0.01012 -0.01011 1.31251 D49 2.37725 0.00011 0.00000 0.00029 0.00029 2.37754 D50 -0.78068 0.00003 0.00000 -0.00447 -0.00447 -0.78515 D51 -3.03128 -0.00008 0.00000 -0.00350 -0.00350 -3.03478 D52 0.02824 0.00019 0.00000 0.00808 0.00807 0.03631 D53 -0.01701 -0.00002 0.00000 -0.00150 -0.00150 -0.01851 D54 3.04251 0.00025 0.00000 0.01008 0.01007 3.05258 D55 -0.00890 0.00006 0.00000 0.00267 0.00267 -0.00623 D56 3.06647 0.00002 0.00000 0.00096 0.00095 3.06742 D57 -3.02173 0.00004 0.00000 0.00081 0.00081 -3.02092 D58 0.05365 -0.00000 0.00000 -0.00090 -0.00091 0.05273 D59 -3.13461 -0.00008 0.00000 -0.00350 -0.00349 -3.13810 D60 -0.04456 0.00007 0.00000 0.00276 0.00276 -0.04180 D61 0.08669 -0.00031 0.00000 -0.01455 -0.01456 0.07213 D62 -3.10644 -0.00016 0.00000 -0.00830 -0.00831 -3.11475 D63 -3.12644 0.00013 0.00000 0.00522 0.00523 -3.12121 D64 0.06886 0.00000 0.00000 0.00001 0.00001 0.06887 D65 0.06713 -0.00001 0.00000 -0.00101 -0.00101 0.06612 D66 -3.02076 -0.00014 0.00000 -0.00623 -0.00622 -3.02698 D67 -0.02965 -0.00004 0.00000 -0.00163 -0.00162 -0.03127 D68 3.05567 0.00010 0.00000 0.00382 0.00383 3.05950 D69 3.04315 0.00004 0.00000 0.00097 0.00096 3.04411 D70 -0.03034 0.00006 0.00000 0.00266 0.00265 -0.02769 D71 0.04143 -0.00009 0.00000 -0.00395 -0.00395 0.03749 D72 3.12565 -0.00016 0.00000 -0.00814 -0.00814 3.11751 D73 -3.08417 -0.00002 0.00000 0.00072 0.00072 -3.08345 D74 0.00004 -0.00008 0.00000 -0.00347 -0.00346 -0.00342 D75 0.00539 -0.00007 0.00000 -0.00562 -0.00562 -0.00024 D76 3.13902 -0.00003 0.00000 -0.00255 -0.00255 3.13647 D77 -3.12691 -0.00003 0.00000 -0.00176 -0.00176 -3.12867 D78 0.00673 0.00002 0.00000 0.00131 0.00131 0.00803 D79 -3.11724 0.00003 0.00000 0.00235 0.00235 -3.11489 D80 0.02362 0.00002 0.00000 0.00130 0.00130 0.02492 D81 0.03267 -0.00001 0.00000 -0.00085 -0.00085 0.03181 D82 -3.10966 -0.00003 0.00000 -0.00190 -0.00190 -3.11156 D83 -3.14087 -0.00002 0.00000 -0.00117 -0.00117 3.14115 D84 0.00376 -0.00002 0.00000 -0.00097 -0.00097 0.00279 D85 0.00145 -0.00000 0.00000 -0.00013 -0.00013 0.00132 D86 -3.13711 0.00000 0.00000 0.00007 0.00007 -3.13704 D87 3.14098 0.00003 0.00000 0.00126 0.00126 -3.14094 D88 -0.00063 0.00002 0.00000 0.00100 0.00100 0.00037 D89 -0.00132 0.00001 0.00000 0.00024 0.00024 -0.00108 D90 3.14025 0.00000 0.00000 -0.00002 -0.00002 3.14023 D91 -0.00057 -0.00000 0.00000 -0.00013 -0.00013 -0.00070 D92 -3.14101 0.00000 0.00000 0.00014 0.00014 -3.14087 D93 3.13803 -0.00001 0.00000 -0.00032 -0.00032 3.13771 D94 -0.00241 -0.00000 0.00000 -0.00004 -0.00004 -0.00246 D95 -0.00046 0.00001 0.00000 0.00028 0.00028 -0.00018 D96 -3.14126 0.00001 0.00000 0.00047 0.00047 -3.14079 D97 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D98 -0.00080 0.00000 0.00000 0.00020 0.00020 -0.00061 D99 0.00058 -0.00000 0.00000 -0.00017 -0.00017 0.00042 D100 -3.14100 0.00000 0.00000 0.00006 0.00006 -3.14094 D101 3.14138 -0.00001 0.00000 -0.00036 -0.00036 3.14102 D102 -0.00020 -0.00000 0.00000 -0.00013 -0.00013 -0.00033 D103 0.00031 -0.00000 0.00000 -0.00009 -0.00009 0.00022 D104 -3.14126 0.00000 0.00000 0.00018 0.00018 -3.14108 D105 -3.14128 -0.00001 0.00000 -0.00032 -0.00032 3.14158 D106 0.00033 -0.00000 0.00000 -0.00006 -0.00006 0.00027 Item Value Threshold Converged? Maximum Force 0.004201 0.000002 NO RMS Force 0.000698 0.000001 NO Maximum Displacement 0.109897 0.000006 NO RMS Displacement 0.025101 0.000004 NO Predicted change in Energy=-1.960570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.211581 5.352489 7.779229 2 9 0 -0.000654 7.362344 1.109376 3 9 0 2.890087 10.173005 4.782595 4 8 0 2.579586 5.940928 5.051611 5 1 0 1.628299 5.767936 5.060871 6 7 0 4.930355 6.170970 1.641585 7 7 0 4.783723 8.216562 2.625395 8 7 0 4.647838 7.223701 3.549168 9 7 0 1.775296 7.728976 8.789104 10 7 0 0.044075 9.104344 16.069236 11 6 0 4.954909 7.525336 1.508819 12 6 0 4.725146 6.020426 2.937138 13 6 0 4.289604 7.538111 4.909242 14 6 0 2.773420 7.344708 5.160804 15 6 0 1.979519 8.108748 4.052002 16 6 0 1.274707 7.390700 3.084933 17 6 0 0.678299 8.069762 2.030403 18 6 0 0.723318 9.464818 1.937134 19 6 0 1.450970 10.131141 2.890274 20 6 0 2.084105 9.493822 3.918683 21 6 0 2.378354 7.857605 6.486446 22 6 0 2.099735 7.134826 7.631494 23 6 0 1.839979 5.506680 9.428604 24 6 0 1.638998 6.840921 9.791968 25 6 0 1.298017 7.306275 11.139433 26 6 0 1.178614 6.415051 12.215931 27 6 0 0.856376 6.871474 13.482358 28 6 0 0.646085 8.242240 13.698560 29 6 0 0.764284 9.142285 12.627920 30 6 0 1.086605 8.675087 11.365833 31 6 0 0.315184 8.716181 15.000885 32 1 0 5.112172 8.021786 0.561256 33 1 0 4.629647 5.089882 3.477729 34 1 0 1.234665 6.308322 3.100150 35 1 0 0.153634 9.963896 1.155960 36 1 0 2.309842 8.934131 6.601265 37 1 0 1.772713 4.628964 10.056784 38 1 0 1.341131 5.351768 12.069077 39 1 0 0.766308 6.176855 14.310479 40 1 0 0.602010 10.201523 12.796915 41 1 0 1.180723 9.362392 10.532312 42 1 0 4.576278 8.571427 5.098577 43 1 0 4.829464 6.877599 5.593465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.308929 0.000000 3 F 5.716428 5.454241 0.000000 4 O 2.814532 4.921308 4.251970 0.000000 5 H 2.811099 4.561792 4.590662 0.966933 0.000000 6 N 6.762567 5.100732 5.481324 4.148169 4.770485 7 N 6.432793 5.090998 3.473765 3.990395 4.678035 8 N 5.227829 5.251693 3.648209 2.860158 3.677243 9 N 2.618756 7.890922 4.823707 4.220528 4.215092 10 N 9.354075 15.061009 11.688887 11.739851 11.611438 11 C 7.180888 4.974306 4.689483 4.550152 5.174154 12 C 5.496362 5.241626 4.900721 3.013427 3.763569 13 C 4.163165 5.733776 2.986193 2.344232 3.199852 14 C 3.337775 4.910180 2.855857 1.421299 1.951281 15 C 4.641447 3.624535 2.371509 2.461451 2.573048 16 C 5.202735 2.351633 3.637682 2.769904 2.581226 17 C 6.540911 1.345254 4.109769 4.156263 3.922326 18 C 7.297687 2.372703 3.645965 5.056035 4.923785 19 C 6.878657 3.597923 2.377749 4.847992 4.876525 20 C 5.663100 4.096538 1.362806 3.761925 3.923593 21 C 2.823953 5.900665 2.919940 2.402685 2.638478 22 C 1.791943 6.855758 4.239270 2.882958 2.949362 23 C 1.697734 8.720148 6.668036 4.460231 4.380657 24 C 2.567956 8.851426 6.145064 4.915860 4.851256 25 C 3.992850 10.113938 7.152777 6.369315 6.278892 26 C 4.677648 11.209086 8.503284 7.315395 7.198323 27 C 6.055541 12.412338 9.524807 8.655222 8.528487 28 C 6.770519 12.636458 9.394564 9.154464 9.038617 29 C 6.321948 11.680334 8.193324 8.422854 8.330245 30 C 5.016868 10.397132 6.988228 7.040883 6.964015 31 C 8.189204 13.960898 10.637947 10.574385 10.450851 32 H 8.224214 5.184234 5.233078 5.559428 6.120764 33 H 4.941548 5.675638 5.528732 2.721053 3.460373 34 H 4.874603 2.569077 4.528446 2.398330 2.071568 35 H 8.328740 2.606540 4.548009 6.102918 5.918535 36 H 3.771659 6.161960 2.275753 3.381339 3.586378 37 H 2.429682 9.522201 7.733174 5.236798 5.126134 38 H 4.377269 11.223095 8.873354 7.150225 7.026422 39 H 6.739854 13.276398 10.547996 9.437706 9.298682 40 H 7.161077 12.042538 8.334593 9.058323 8.975318 41 H 4.972067 9.705028 6.052954 6.610697 6.561791 42 H 4.810327 6.190631 2.346942 3.302803 4.068362 43 H 3.735885 6.608485 3.908758 2.496579 3.429645 6 7 8 9 10 6 N 0.000000 7 N 2.274605 0.000000 8 N 2.197027 1.362936 0.000000 9 N 7.966731 6.876023 5.996977 0.000000 10 N 15.512496 14.282482 13.471584 7.608488 0.000000 11 C 1.361080 1.324326 2.085258 7.946947 15.447179 12 C 1.320315 2.218925 1.352194 6.772464 14.278480 13 C 3.599613 2.433189 1.441176 4.627257 12.042553 14 C 4.291262 3.351082 2.474966 3.782654 11.381544 15 C 4.274638 3.148078 2.855885 4.756687 12.212742 16 C 4.115186 3.634063 3.409020 5.736078 13.154587 17 C 4.672962 4.150913 4.333556 6.855624 14.091183 18 C 5.351256 4.303340 4.798241 7.146278 14.153007 19 C 5.417406 3.852663 4.371191 6.377443 13.293559 20 C 4.932307 3.254524 3.444230 5.189513 12.326775 21 C 5.729757 4.563153 3.765633 2.383791 9.941484 22 C 6.694806 5.782298 4.813119 1.341021 8.905068 23 C 8.404128 7.892575 6.737952 2.313383 7.763147 24 C 8.815361 7.946159 6.940619 1.346460 6.860828 25 C 10.231907 9.244870 8.297002 2.435266 5.395218 26 C 11.222831 10.402915 9.370284 3.718275 4.833987 27 C 12.541607 11.623552 10.638022 4.858637 3.512475 28 C 12.962090 11.820986 10.957263 5.063726 2.593404 29 C 12.119588 10.819583 10.059160 4.213799 3.516077 30 C 10.752024 9.501273 8.711439 2.830010 4.836644 31 C 14.361365 13.167013 12.334554 6.456990 1.168565 32 H 2.150742 2.099163 3.127325 8.883578 16.350993 33 H 2.151883 3.244432 2.135091 6.582008 13.988903 34 H 3.975475 4.057411 3.562203 5.888526 13.320377 35 H 6.118757 5.162378 5.782213 8.117238 14.938429 36 H 6.253044 4.737355 4.207980 2.554365 9.736794 37 H 9.119433 8.784224 7.572851 3.349193 7.691996 38 H 11.058309 10.451871 9.328842 4.074044 5.636085 39 H 13.335674 12.523627 11.487732 5.823463 3.490708 40 H 12.626215 11.175268 10.524114 4.853106 3.496166 41 H 10.163165 8.764352 8.084503 2.461775 5.658277 42 H 4.223547 2.507108 2.054788 4.709057 11.881929 43 H 4.015826 3.256433 2.081328 4.501655 11.730308 11 12 13 14 15 11 C 0.000000 12 C 2.087497 0.000000 13 C 3.464920 2.526314 0.000000 14 C 4.257760 3.241550 1.549032 0.000000 15 C 3.957411 3.625256 2.529225 1.563163 0.000000 16 C 4.005765 3.715511 3.526958 2.560761 1.395556 17 C 4.342562 4.625896 4.648859 3.835968 2.404487 18 C 4.674549 5.373869 5.026332 4.369191 2.808849 19 C 4.579981 5.255511 4.342565 3.829934 2.391453 20 C 4.233662 4.472472 3.109700 2.576182 1.395400 21 C 5.614785 4.634679 2.498504 1.475285 2.479648 22 C 6.766954 5.492872 3.516933 2.569476 3.711568 23 C 8.746472 7.122307 5.527387 4.739596 5.974787 24 C 8.948422 7.562157 5.599357 4.794621 5.888170 25 C 10.303863 8.981997 6.915101 6.158108 7.165200 26 C 11.407691 9.941309 8.020426 7.292632 8.376144 27 C 12.672456 11.264694 9.259037 8.552617 9.577259 28 C 12.948734 11.721067 9.540605 8.844456 9.739197 29 C 11.992093 10.924546 8.635928 7.938875 8.723036 30 C 10.651124 9.556627 7.296539 6.566402 7.389869 31 C 14.317158 13.124361 10.909864 10.234796 11.091304 32 H 1.081235 3.130503 4.451465 5.204233 4.691096 33 H 3.148625 1.080403 2.856341 3.370839 4.057896 34 H 4.225361 3.506125 3.757372 2.772753 2.168494 35 H 5.396604 6.294623 6.089155 5.455475 3.893905 36 H 5.908815 5.267751 2.954872 2.194561 2.699835 37 H 9.569904 7.832138 6.426124 5.687468 6.943275 38 H 11.371141 9.761709 8.045920 7.331268 8.501880 39 H 13.536813 12.043661 10.131628 9.439753 10.509065 40 H 12.390756 11.475933 9.105355 8.437215 9.096743 41 H 9.952019 9.023211 6.679225 5.954899 6.648617 42 H 3.758195 3.346877 1.088931 2.181516 2.837701 43 H 4.137588 2.793153 1.093566 2.152371 3.466125 16 17 18 19 20 16 C 0.000000 17 C 1.388834 0.000000 18 C 2.433811 1.398895 0.000000 19 C 2.752994 2.363405 1.371838 0.000000 20 C 2.402787 2.751334 2.403979 1.365526 0.000000 21 C 3.606428 4.774046 5.100834 4.354475 3.058953 22 C 4.627889 5.853785 6.304690 5.646058 4.398872 23 C 6.641628 7.915318 8.546105 8.017900 6.805596 24 C 6.739383 7.916747 8.331969 7.648155 6.459991 25 C 8.054976 9.161953 9.469524 8.720774 7.585680 26 C 9.183477 10.331184 10.731358 10.042479 8.896240 27 C 10.418783 11.515853 11.833652 11.098253 9.992392 28 C 10.666273 11.669476 11.825050 11.001584 9.963953 29 C 9.715821 10.651998 10.695729 9.811786 8.815686 30 C 8.382025 9.363941 9.468686 8.607437 7.558134 31 C 12.027780 12.991655 13.091547 12.245776 11.249401 32 H 4.636092 4.671180 4.820521 4.824738 4.754828 33 H 4.087013 5.156315 6.064066 5.988604 5.105772 34 H 1.083226 2.134613 3.402580 3.834682 3.396904 35 H 3.405742 2.151202 1.088050 2.172303 3.402988 36 H 3.977219 4.929690 4.955078 3.992737 2.749628 37 H 7.515444 8.801115 9.508703 9.040815 7.838373 38 H 9.212844 10.421219 10.952403 10.349150 9.172652 39 H 11.302424 12.425422 12.802821 12.104802 10.987643 40 H 10.132909 10.975792 10.885416 9.943200 9.028868 41 H 7.704534 8.614277 8.607949 7.685360 6.676336 42 H 4.043421 4.985941 5.063415 4.132416 2.907557 43 H 4.380902 5.599003 6.076421 5.413594 4.145662 21 22 23 24 25 21 C 0.000000 22 C 1.382452 0.000000 23 C 3.804339 2.438839 0.000000 24 C 3.536491 2.228521 1.397364 0.000000 25 C 4.808470 3.602470 2.541496 1.465771 0.000000 26 C 6.028876 4.731132 3.005285 2.503781 1.402635 27 C 7.227147 5.987312 4.388970 3.772586 2.423508 28 C 7.427200 6.336305 5.209721 4.267439 2.801817 29 C 6.478683 5.547756 4.960883 3.755533 2.423096 30 C 5.113249 4.164629 3.789358 2.479184 1.403424 31 C 8.802812 7.745530 6.608798 5.692267 4.226654 32 H 6.527525 7.736261 9.780739 9.932946 11.267545 33 H 4.667010 5.275984 6.585505 7.202758 8.643718 34 H 3.895549 4.686633 6.407680 6.725145 8.101234 35 H 6.148164 7.329631 9.547103 9.302683 10.394340 36 H 1.084797 2.083991 4.467890 3.874551 4.926325 37 H 4.851623 3.502616 1.081444 2.231762 2.926681 38 H 6.206515 4.842202 2.691643 2.737066 2.164762 39 H 8.163279 6.877833 5.043274 4.649680 3.407908 40 H 6.962138 6.191073 5.909283 4.625872 3.407951 41 H 4.479702 3.771124 4.064394 2.667572 2.147084 42 H 2.695662 3.822664 5.969015 5.800878 6.988530 43 H 2.786713 3.416306 5.052200 5.273314 6.588827 26 27 28 29 30 26 C 0.000000 27 C 1.384194 0.000000 28 C 2.412549 1.403554 0.000000 29 C 2.789123 2.427988 1.403682 0.000000 30 C 2.416380 2.790287 2.413095 1.383845 0.000000 31 C 3.714388 2.449849 1.424839 2.452390 3.716232 32 H 12.405077 13.652468 13.877438 12.874938 11.548631 33 H 9.487986 10.839936 11.413654 10.727954 9.361037 34 H 9.116578 10.404349 10.789475 9.951433 8.599129 35 H 11.660526 12.727805 12.669785 11.517544 10.333102 36 H 6.256990 7.329158 7.322459 6.225163 4.925904 37 H 2.864434 4.195603 5.252389 5.291289 4.307606 38 H 1.085610 2.131163 3.390152 3.874671 3.406433 39 H 2.147991 1.084617 2.157479 3.409514 3.874880 40 H 3.873936 3.409363 2.157243 1.084840 2.147751 41 H 3.394318 3.874615 3.400840 2.147893 1.084438 42 H 8.176235 9.328199 9.461210 8.458617 7.174055 43 H 7.576260 8.832898 9.222553 8.434338 7.110569 31 32 33 34 35 31 C 0.000000 32 H 15.231420 0.000000 33 H 12.827617 4.163497 0.000000 34 H 12.176647 4.941357 3.626715 0.000000 35 H 13.901973 5.358411 7.012940 4.279221 0.000000 36 H 8.635959 6.720649 5.469572 4.506516 5.946511 37 H 6.578288 10.622066 7.187383 7.176663 10.502742 38 H 4.579011 12.400794 9.202943 9.020420 11.907057 39 H 2.669897 14.537243 11.552288 11.220879 13.702498 40 H 2.673199 13.221352 11.366527 10.468263 11.652011 41 H 4.597270 10.801641 8.939605 8.035377 9.451598 42 H 10.781168 4.601800 3.840722 4.503525 6.086295 43 H 10.595219 5.168386 2.777084 4.411720 7.147032 36 37 38 39 40 36 H 0.000000 37 H 5.546493 0.000000 38 H 6.608229 2.181291 0.000000 39 H 8.331690 4.637105 2.456639 0.000000 40 H 6.550500 6.319199 4.959452 4.303002 0.000000 41 H 4.112353 4.793946 4.297962 4.959228 2.483441 42 H 2.743421 6.927252 8.331882 10.252268 8.815692 43 H 3.404920 5.858439 7.512002 9.642957 8.989412 41 42 43 41 H 0.000000 42 H 6.456074 0.000000 43 H 6.624176 1.782714 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): 0.3440708 0.0570073 0.0542942 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 2809.4553395439 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.039017 0.014739 -0.008414 Rot= 0.999999 -0.000222 -0.000130 0.001224 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3392 685. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3392 685. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60529208 A.U. after 20 cycles NFock= 20 Conv=0.40D-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 0.000254413 0.000700509 0.000574668 2 9 -0.000454028 -0.000388339 -0.000503538 3 9 0.000134598 0.000609790 0.001276240 4 8 -0.000358514 0.001303672 0.000509364 5 1 0.000348091 -0.000077801 0.000146443 6 7 0.000316623 -0.000622130 -0.000521771 7 7 -0.000036467 0.000716759 0.000832160 8 7 -0.000105085 0.000600304 -0.001656192 9 7 -0.000132302 -0.000088059 0.000736182 10 7 -0.000019340 -0.000011608 0.000044780 11 6 -0.000289004 -0.000833059 0.001171667 12 6 -0.000076679 0.000255528 -0.000055360 13 6 0.000544179 -0.000071997 0.000788062 14 6 0.000075401 -0.001367309 -0.000728804 15 6 0.000428018 0.000171844 0.000595800 16 6 -0.000092816 -0.000117766 -0.000336070 17 6 0.000556174 0.001055022 0.000499724 18 6 -0.000362663 -0.001587846 -0.000168764 19 6 0.000534381 0.002061321 0.000308150 20 6 -0.001217539 -0.001956224 -0.001166606 21 6 -0.000000148 0.000155912 -0.000176829 22 6 -0.000016818 -0.000707508 -0.000712520 23 6 -0.000225034 -0.000575490 -0.000779282 24 6 0.000155621 0.000941567 0.000011791 25 6 -0.000007131 0.000132984 0.000133906 26 6 0.000072495 -0.000133357 -0.000253468 27 6 -0.000083682 0.000195101 0.000314478 28 6 0.000071136 -0.000251729 -0.000237187 29 6 -0.000093240 0.000187583 0.000277228 30 6 0.000108910 -0.000414186 -0.000311694 31 6 -0.000012068 0.000102416 0.000066657 32 1 -0.000040142 -0.000030536 0.000119434 33 1 -0.000031852 0.000007501 -0.000105555 34 1 -0.000127029 0.000104921 -0.000190443 35 1 -0.000031326 -0.000025435 -0.000044581 36 1 0.000207125 0.000390438 -0.000252976 37 1 -0.000034880 -0.000050790 -0.000016496 38 1 -0.000014667 0.000024990 0.000022494 39 1 -0.000006414 0.000010418 0.000006794 40 1 -0.000002859 -0.000022367 -0.000006872 41 1 -0.000007501 0.000078861 -0.000029189 42 1 -0.000038987 -0.000396344 -0.000073098 43 1 0.000111050 -0.000077559 -0.000108727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061321 RMS 0.000540218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261106 RMS 0.000322234 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.39D-04 DEPred=-1.96D-04 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3943D-01 Trust test= 7.08D-01 RLast= 1.13D-01 DXMaxT set to 3.39D-01 ITU= 1 0 Eigenvalues --- 0.00226 0.00422 0.01075 0.01161 0.01220 Eigenvalues --- 0.01378 0.01395 0.01510 0.01569 0.01697 Eigenvalues --- 0.01753 0.01754 0.01799 0.01829 0.01921 Eigenvalues --- 0.02009 0.02044 0.02049 0.02088 0.02122 Eigenvalues --- 0.02131 0.02160 0.02167 0.02172 0.02173 Eigenvalues --- 0.02184 0.02209 0.02213 0.02217 0.02257 Eigenvalues --- 0.02284 0.02303 0.02410 0.02443 0.02460 Eigenvalues --- 0.02474 0.02545 0.04402 0.05496 0.05528 Eigenvalues --- 0.07023 0.07427 0.09336 0.12735 0.14241 Eigenvalues --- 0.15974 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16091 Eigenvalues --- 0.16791 0.17315 0.19681 0.22001 0.22007 Eigenvalues --- 0.22156 0.22972 0.23476 0.23509 0.23645 Eigenvalues --- 0.23679 0.24112 0.24480 0.24759 0.24904 Eigenvalues --- 0.24965 0.24975 0.24987 0.24994 0.24999 Eigenvalues --- 0.25000 0.26288 0.26591 0.26598 0.27758 Eigenvalues --- 0.32956 0.34207 0.34760 0.34833 0.35012 Eigenvalues --- 0.35075 0.35138 0.35156 0.35187 0.35325 Eigenvalues --- 0.35449 0.35574 0.35616 0.35693 0.36262 Eigenvalues --- 0.39522 0.41416 0.41626 0.42104 0.42269 Eigenvalues --- 0.42711 0.43833 0.44182 0.45134 0.45162 Eigenvalues --- 0.46031 0.46275 0.46671 0.46881 0.48372 Eigenvalues --- 0.48429 0.49036 0.50419 0.51256 0.51546 Eigenvalues --- 0.53107 0.53464 0.53659 0.55279 0.56165 Eigenvalues --- 0.58259 0.61762 1.22423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.11677808D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.82213 1.82213 Iteration 1 RMS(Cart)= 0.07867572 RMS(Int)= 0.00318217 Iteration 2 RMS(Cart)= 0.00527812 RMS(Int)= 0.00001467 Iteration 3 RMS(Cart)= 0.00002137 RMS(Int)= 0.00001041 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38628 -0.00058 0.00592 -0.01283 -0.00691 3.37937 R2 3.20825 -0.00055 0.01049 -0.02104 -0.01055 3.19771 R3 2.54216 0.00078 -0.00611 0.01260 0.00650 2.54866 R4 2.57533 0.00119 -0.00676 0.01452 0.00776 2.58309 R5 1.82724 -0.00033 0.01439 -0.02765 -0.01326 1.81398 R6 2.68587 -0.00126 0.00391 -0.00971 -0.00580 2.68007 R7 2.57207 -0.00001 -0.00154 0.00292 0.00138 2.57345 R8 2.49503 -0.00042 -0.00749 0.01363 0.00614 2.50118 R9 2.57558 -0.00100 -0.00122 0.00078 -0.00043 2.57514 R10 2.50261 0.00016 -0.00107 0.00222 0.00115 2.50376 R11 2.55528 0.00014 0.00537 -0.00996 -0.00459 2.55069 R12 2.72343 0.00012 -0.00475 0.00921 0.00445 2.72788 R13 2.53416 0.00060 -0.00159 0.00386 0.00226 2.53642 R14 2.54444 -0.00032 0.00114 -0.00259 -0.00145 2.54299 R15 2.20827 0.00004 -0.00047 0.00091 0.00044 2.20871 R16 2.04324 -0.00012 0.00679 -0.01309 -0.00630 2.03694 R17 2.04167 -0.00006 0.00861 -0.01638 -0.00777 2.03390 R18 2.92725 0.00021 -0.00067 0.00186 0.00119 2.92844 R19 2.05778 -0.00040 0.00681 -0.01375 -0.00694 2.05084 R20 2.06654 0.00003 0.00927 -0.01741 -0.00815 2.05839 R21 2.95395 0.00011 -0.00144 0.00302 0.00158 2.95553 R22 2.78788 -0.00037 0.00040 -0.00158 -0.00118 2.78671 R23 2.63722 0.00032 0.00202 -0.00333 -0.00131 2.63590 R24 2.63692 -0.00039 -0.00034 -0.00005 -0.00038 2.63655 R25 2.62452 -0.00007 0.00055 -0.00117 -0.00063 2.62389 R26 2.04700 -0.00010 0.00726 -0.01393 -0.00667 2.04033 R27 2.64353 -0.00059 -0.00091 0.00077 -0.00015 2.64338 R28 2.59240 0.00093 -0.00703 0.01473 0.00770 2.60010 R29 2.05612 0.00004 0.00678 -0.01272 -0.00594 2.05018 R30 2.58047 0.00042 -0.00281 0.00594 0.00315 2.58362 R31 2.61246 -0.00018 0.00224 -0.00451 -0.00227 2.61018 R32 2.04997 0.00035 0.00608 -0.01070 -0.00462 2.04535 R33 2.64063 0.00053 -0.00421 0.00883 0.00461 2.64524 R34 2.04363 0.00003 0.00807 -0.01516 -0.00709 2.03655 R35 2.76991 -0.00002 -0.00029 0.00051 0.00022 2.77013 R36 2.65060 0.00004 -0.00092 0.00182 0.00089 2.65149 R37 2.65209 -0.00024 -0.00168 0.00275 0.00108 2.65316 R38 2.61575 0.00026 0.00124 -0.00191 -0.00067 2.61507 R39 2.05151 -0.00003 0.00926 -0.01754 -0.00828 2.04323 R40 2.65233 -0.00014 -0.00099 0.00162 0.00063 2.65297 R41 2.04963 0.00000 0.00857 -0.01618 -0.00761 2.04202 R42 2.65257 -0.00001 -0.00073 0.00135 0.00062 2.65320 R43 2.69255 0.00014 0.00195 -0.00343 -0.00148 2.69108 R44 2.61509 0.00026 0.00180 -0.00298 -0.00118 2.61391 R45 2.05005 -0.00003 0.00831 -0.01573 -0.00743 2.04262 R46 2.04929 0.00007 0.00809 -0.01511 -0.00702 2.04227 A1 1.54689 0.00020 -0.00153 0.00343 0.00192 1.54881 A2 1.88614 0.00023 -0.01400 0.02748 0.01347 1.89961 A3 1.78440 -0.00088 -0.00737 0.01113 0.00377 1.78816 A4 1.77636 -0.00095 -0.00882 0.01348 0.00466 1.78102 A5 1.91322 0.00062 0.00104 -0.00015 0.00089 1.91410 A6 2.10075 -0.00030 -0.00817 0.01462 0.00644 2.10719 A7 2.25945 -0.00032 0.00577 -0.01174 -0.00599 2.25346 A8 1.95543 -0.00006 0.00403 -0.00762 -0.00358 1.95185 A9 2.02061 0.00104 0.01155 -0.01819 -0.00664 2.01397 A10 2.14718 -0.00049 -0.00654 0.01068 0.00414 2.15132 A11 2.11536 -0.00055 -0.00502 0.00751 0.00249 2.11784 A12 1.93003 0.00016 0.00351 -0.00616 -0.00264 1.92739 A13 2.21795 -0.00017 -0.00653 0.01166 0.00512 2.22308 A14 2.13520 0.00000 0.00303 -0.00552 -0.00250 2.13270 A15 1.94908 -0.00042 0.00364 -0.00854 -0.00490 1.94418 A16 1.88144 0.00003 -0.00715 0.01262 0.00547 1.88691 A17 1.91345 0.00009 0.00116 -0.00190 -0.00074 1.91271 A18 1.92615 0.00016 -0.00159 0.00352 0.00193 1.92808 A19 1.88197 0.00020 0.00172 -0.00188 -0.00016 1.88181 A20 1.91176 -0.00006 0.00231 -0.00397 -0.00166 1.91010 A21 1.81762 -0.00034 -0.00078 0.00113 0.00036 1.81797 A22 1.93799 0.00027 -0.00465 0.01114 0.00649 1.94448 A23 1.95615 0.00025 -0.00965 0.01856 0.00892 1.96507 A24 1.89746 0.00063 0.00085 0.00162 0.00243 1.89989 A25 1.94403 -0.00004 0.01063 -0.02109 -0.01047 1.93357 A26 1.90863 -0.00072 0.00363 -0.01115 -0.00752 1.90111 A27 2.09042 0.00077 0.00064 0.00162 0.00223 2.09265 A28 2.11165 -0.00046 -0.00318 0.00498 0.00177 2.11342 A29 2.07415 -0.00028 0.00215 -0.00480 -0.00266 2.07149 A30 2.08457 -0.00014 0.00437 -0.00904 -0.00468 2.07989 A31 2.12123 0.00031 0.00103 -0.00057 0.00047 2.12170 A32 2.07528 -0.00017 -0.00674 0.01178 0.00505 2.08032 A33 2.07084 -0.00012 0.00408 -0.00811 -0.00401 2.06683 A34 2.08865 -0.00018 -0.00065 0.00064 -0.00000 2.08864 A35 2.12281 0.00030 -0.00390 0.00821 0.00429 2.12710 A36 2.04331 0.00040 -0.00731 0.01525 0.00795 2.05126 A37 2.08111 -0.00025 0.00402 -0.00867 -0.00464 2.07647 A38 2.15767 -0.00016 0.00282 -0.00596 -0.00313 2.15454 A39 2.14421 -0.00120 0.01940 -0.04022 -0.02079 2.12342 A40 2.06968 -0.00058 0.00629 -0.01327 -0.00704 2.06264 A41 2.11652 -0.00031 0.00879 -0.01712 -0.00839 2.10812 A42 2.09494 0.00092 -0.01491 0.03123 0.01631 2.11125 A43 2.23504 -0.00011 -0.00125 0.00197 0.00072 2.23576 A44 2.04545 -0.00030 0.00223 -0.00573 -0.00350 2.04195 A45 2.00253 0.00040 -0.00086 0.00350 0.00263 2.00516 A46 1.96559 -0.00002 -0.00204 0.00386 0.00183 1.96741 A47 2.18429 -0.00023 -0.00157 0.00218 0.00060 2.18489 A48 2.13189 0.00025 0.00396 -0.00674 -0.00279 2.12909 A49 1.95070 0.00003 -0.00006 0.00011 0.00007 1.95076 A50 2.09928 -0.00005 0.00210 -0.00410 -0.00200 2.09728 A51 2.23313 0.00003 -0.00197 0.00394 0.00196 2.23509 A52 2.00591 -0.00013 -0.00021 -0.00002 -0.00022 2.00569 A53 2.09307 0.00018 -0.00409 0.00827 0.00418 2.09725 A54 2.18419 -0.00005 0.00427 -0.00822 -0.00395 2.18024 A55 2.12189 0.00005 0.00584 -0.01088 -0.00503 2.11686 A56 2.08632 -0.00010 -0.00241 0.00424 0.00183 2.08816 A57 2.07497 0.00005 -0.00343 0.00663 0.00320 2.07817 A58 2.10888 -0.00003 0.00217 -0.00418 -0.00201 2.10687 A59 2.10106 0.00004 -0.00279 0.00540 0.00261 2.10367 A60 2.07324 -0.00001 0.00062 -0.00123 -0.00060 2.07264 A61 2.09191 -0.00005 0.00270 -0.00524 -0.00253 2.08938 A62 2.10216 0.00003 0.00180 -0.00328 -0.00147 2.10069 A63 2.08911 0.00001 -0.00451 0.00851 0.00400 2.09311 A64 2.08992 0.00007 -0.00617 0.01186 0.00569 2.09560 A65 2.09491 -0.00001 0.00253 -0.00482 -0.00229 2.09262 A66 2.09836 -0.00005 0.00365 -0.00704 -0.00340 2.09496 A67 2.09297 -0.00004 0.00456 -0.00874 -0.00417 2.08880 A68 2.08824 0.00002 -0.00490 0.00930 0.00440 2.09264 A69 2.10198 0.00002 0.00033 -0.00056 -0.00023 2.10175 A70 2.10772 -0.00000 0.00017 -0.00034 -0.00017 2.10755 A71 2.07269 0.00005 -0.00463 0.00895 0.00432 2.07702 A72 2.10277 -0.00004 0.00447 -0.00861 -0.00415 2.09862 A73 3.14108 -0.00007 -0.00216 0.00108 -0.00107 3.14000 A74 3.14187 -0.00001 -0.00067 0.00067 -0.00001 3.14186 D1 -0.01918 0.00021 0.01192 -0.01131 0.00061 -0.01856 D2 3.06595 0.00018 0.01909 -0.02537 -0.00627 3.05968 D3 0.01055 -0.00023 -0.01196 0.01065 -0.00130 0.00924 D4 3.14013 -0.00006 -0.00557 0.00688 0.00130 3.14143 D5 -2.98834 -0.00036 0.00177 -0.01038 -0.00860 -2.99694 D6 -0.94914 0.00032 0.00013 -0.00253 -0.00242 -0.95156 D7 1.19120 -0.00024 -0.00540 0.00443 -0.00096 1.19024 D8 0.00291 0.00009 0.00339 -0.00342 -0.00002 0.00289 D9 3.13488 0.00004 0.00238 -0.00318 -0.00080 3.13409 D10 -0.01270 -0.00009 -0.00455 0.00576 0.00120 -0.01150 D11 3.13290 -0.00003 -0.00607 0.01053 0.00445 3.13735 D12 -0.01518 -0.00001 -0.00208 0.00382 0.00175 -0.01342 D13 -3.02071 -0.00001 0.00657 -0.01384 -0.00729 -3.02800 D14 0.00764 -0.00005 -0.00081 -0.00030 -0.00111 0.00653 D15 -3.12453 -0.00000 0.00020 -0.00056 -0.00037 -3.12489 D16 0.01853 0.00008 0.00456 -0.00658 -0.00202 0.01651 D17 -3.12685 0.00002 0.00598 -0.01103 -0.00505 -3.13189 D18 3.00796 0.00010 -0.00664 0.01600 0.00935 3.01731 D19 -0.13742 0.00004 -0.00522 0.01155 0.00632 -0.13110 D20 1.71083 0.00003 -0.01948 0.03682 0.01734 1.72818 D21 -0.40774 0.00006 -0.01502 0.02939 0.01437 -0.39337 D22 -2.48765 0.00007 -0.01425 0.02782 0.01357 -2.47409 D23 -1.26452 -0.00006 -0.00812 0.01357 0.00545 -1.25907 D24 2.90009 -0.00002 -0.00366 0.00613 0.00247 2.90257 D25 0.82018 -0.00002 -0.00289 0.00456 0.00167 0.82185 D26 0.02259 -0.00013 -0.00836 0.00857 0.00022 0.02281 D27 -3.06447 -0.00008 -0.01511 0.02183 0.00674 -3.05774 D28 -0.01478 -0.00005 -0.00096 -0.00029 -0.00125 -0.01603 D29 3.13142 0.00001 0.00428 -0.00676 -0.00248 3.12894 D30 1.17874 0.00023 0.03230 -0.02671 0.00559 1.18433 D31 -0.88844 -0.00019 0.03768 -0.04094 -0.00326 -0.89170 D32 -2.99268 0.00031 0.02590 -0.01497 0.01094 -2.98174 D33 -3.01198 0.00011 0.02460 -0.01404 0.01056 -3.00142 D34 1.20403 -0.00032 0.02998 -0.02827 0.00171 1.20573 D35 -0.90022 0.00019 0.01820 -0.00230 0.01591 -0.88431 D36 -0.92446 0.00025 0.02753 -0.01796 0.00957 -0.91489 D37 -2.99164 -0.00018 0.03291 -0.03219 0.00071 -2.99093 D38 1.18730 0.00033 0.02112 -0.00621 0.01492 1.20222 D39 -0.06263 -0.00055 -0.07045 -0.04991 -0.12037 -0.18299 D40 -3.07615 -0.00073 -0.06713 -0.06594 -0.13308 3.07395 D41 1.92702 -0.00045 -0.07341 -0.04159 -0.11498 1.81203 D42 -1.08650 -0.00063 -0.07009 -0.05761 -0.12770 -1.21421 D43 -2.23021 -0.00055 -0.05756 -0.07332 -0.13087 -2.36108 D44 1.03946 -0.00073 -0.05424 -0.08934 -0.14358 0.89587 D45 0.22064 -0.00015 0.00947 -0.02128 -0.01182 0.20882 D46 -2.94205 -0.00015 0.01814 -0.03727 -0.01913 -2.96118 D47 -1.80798 0.00014 0.00976 -0.02091 -0.01112 -1.81911 D48 1.31251 0.00013 0.01843 -0.03689 -0.01843 1.29408 D49 2.37754 -0.00015 -0.00052 -0.00222 -0.00277 2.37477 D50 -0.78515 -0.00015 0.00815 -0.01820 -0.01008 -0.79523 D51 -3.03478 -0.00000 0.00637 -0.01442 -0.00806 -3.04284 D52 0.03631 -0.00006 -0.01471 0.02238 0.00766 0.04397 D53 -0.01851 0.00016 0.00273 0.00197 0.00467 -0.01384 D54 3.05258 0.00009 -0.01835 0.03876 0.02039 3.07297 D55 -0.00623 -0.00046 -0.00487 -0.00526 -0.01015 -0.01638 D56 3.06742 0.00014 -0.00174 0.00787 0.00611 3.07354 D57 -3.02092 -0.00071 -0.00147 -0.02159 -0.02307 -3.04399 D58 0.05273 -0.00011 0.00166 -0.00846 -0.00680 0.04593 D59 -3.13810 -0.00001 0.00636 -0.01264 -0.00630 3.13879 D60 -0.04180 -0.00005 -0.00503 0.00638 0.00134 -0.04046 D61 0.07213 0.00003 0.02653 -0.04799 -0.02146 0.05066 D62 -3.11475 -0.00001 0.01515 -0.02896 -0.01383 -3.12859 D63 -3.12121 -0.00011 -0.00952 0.01288 0.00335 -3.11787 D64 0.06887 -0.00002 -0.00002 -0.00080 -0.00083 0.06804 D65 0.06612 -0.00006 0.00184 -0.00611 -0.00428 0.06184 D66 -3.02698 0.00002 0.01134 -0.01979 -0.00845 -3.03543 D67 -0.03127 0.00011 0.00296 -0.00095 0.00201 -0.02927 D68 3.05950 0.00001 -0.00698 0.01334 0.00636 3.06586 D69 3.04411 0.00058 -0.00175 0.02216 0.02039 3.06450 D70 -0.02769 -0.00002 -0.00484 0.00845 0.00361 -0.02408 D71 0.03749 0.00006 0.00720 -0.01142 -0.00423 0.03326 D72 3.11751 0.00002 0.01483 -0.02639 -0.01157 3.10594 D73 -3.08345 0.00007 -0.00132 0.00433 0.00301 -3.08044 D74 -0.00342 0.00002 0.00631 -0.01064 -0.00433 -0.00775 D75 -0.00024 0.00021 0.01024 -0.00844 0.00180 0.00157 D76 3.13647 0.00016 0.00465 -0.00153 0.00313 3.13960 D77 -3.12867 0.00003 0.00321 -0.00423 -0.00102 -3.12970 D78 0.00803 -0.00002 -0.00238 0.00268 0.00030 0.00833 D79 -3.11489 -0.00002 -0.00427 0.00685 0.00258 -3.11232 D80 0.02492 -0.00001 -0.00236 0.00354 0.00118 0.02610 D81 0.03181 0.00004 0.00155 -0.00035 0.00120 0.03301 D82 -3.11156 0.00005 0.00346 -0.00366 -0.00020 -3.11176 D83 3.14115 -0.00000 0.00213 -0.00391 -0.00179 3.13936 D84 0.00279 -0.00000 0.00177 -0.00323 -0.00146 0.00133 D85 0.00132 -0.00001 0.00023 -0.00063 -0.00040 0.00093 D86 -3.13704 -0.00000 -0.00013 0.00006 -0.00007 -3.13711 D87 -3.14094 -0.00000 -0.00229 0.00406 0.00177 -3.13918 D88 0.00037 -0.00000 -0.00182 0.00331 0.00150 0.00186 D89 -0.00108 0.00000 -0.00043 0.00082 0.00039 -0.00069 D90 3.14023 0.00000 0.00005 0.00008 0.00012 3.14035 D91 -0.00070 0.00001 0.00024 -0.00025 -0.00002 -0.00072 D92 -3.14087 0.00000 -0.00026 0.00055 0.00029 -3.14058 D93 3.13771 0.00000 0.00058 -0.00091 -0.00033 3.13738 D94 -0.00246 0.00000 0.00008 -0.00011 -0.00003 -0.00249 D95 -0.00018 0.00000 -0.00051 0.00094 0.00044 0.00026 D96 -3.14079 -0.00000 -0.00086 0.00156 0.00070 -3.14009 D97 3.14000 0.00000 -0.00001 0.00014 0.00013 3.14013 D98 -0.00061 0.00000 -0.00036 0.00075 0.00039 -0.00022 D99 0.00042 -0.00000 0.00031 -0.00075 -0.00044 -0.00003 D100 -3.14094 -0.00000 -0.00012 0.00010 -0.00002 -3.14096 D101 3.14102 -0.00000 0.00066 -0.00136 -0.00070 3.14032 D102 -0.00033 -0.00000 0.00023 -0.00051 -0.00028 -0.00061 D103 0.00022 0.00000 0.00017 -0.00014 0.00002 0.00025 D104 -3.14108 0.00000 -0.00032 0.00061 0.00029 -3.14079 D105 3.14158 0.00000 0.00059 -0.00099 -0.00040 3.14117 D106 0.00027 -0.00000 0.00011 -0.00024 -0.00013 0.00014 Item Value Threshold Converged? Maximum Force 0.001261 0.000002 NO RMS Force 0.000322 0.000001 NO Maximum Displacement 0.528697 0.000006 NO RMS Displacement 0.080202 0.000004 NO Predicted change in Energy=-3.379846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.160651 5.348097 7.781057 2 9 0 0.225598 7.393111 0.944760 3 9 0 2.610313 10.161150 4.993208 4 8 0 2.567641 5.916090 5.046190 5 1 0 1.626613 5.726805 5.054898 6 7 0 4.930800 6.160604 1.646950 7 7 0 4.791827 8.202024 2.632182 8 7 0 4.634673 7.209754 3.552876 9 7 0 1.761205 7.734872 8.779910 10 7 0 0.118612 9.119427 16.079562 11 6 0 4.969979 7.515267 1.513219 12 6 0 4.708896 6.008005 2.942827 13 6 0 4.271642 7.518459 4.915482 14 6 0 2.753872 7.317791 5.155411 15 6 0 1.961059 8.087057 4.048263 16 6 0 1.378872 7.383363 2.993983 17 6 0 0.780989 8.088601 1.958073 18 6 0 0.703168 9.485238 1.963746 19 6 0 1.309476 10.151725 3.003612 20 6 0 1.936950 9.481694 4.016799 21 6 0 2.359344 7.840411 6.476714 22 6 0 2.071194 7.127220 7.623962 23 6 0 1.801228 5.512695 9.426386 24 6 0 1.620253 6.853170 9.786700 25 6 0 1.296579 7.322711 11.137105 26 6 0 1.178520 6.427502 12.211056 27 6 0 0.875074 6.884029 13.481690 28 6 0 0.683833 8.257533 13.700367 29 6 0 0.800007 9.162630 12.633338 30 6 0 1.103443 8.694096 11.367755 31 6 0 0.373231 8.731848 15.006696 32 1 0 5.142677 8.011682 0.572145 33 1 0 4.602254 5.083169 3.482928 34 1 0 1.425818 6.306071 2.939364 35 1 0 0.139569 9.983359 1.181915 36 1 0 2.307585 8.916179 6.584076 37 1 0 1.728325 4.640153 10.054702 38 1 0 1.326519 5.367018 12.060967 39 1 0 0.786441 6.189611 14.304859 40 1 0 0.652783 10.219630 12.804929 41 1 0 1.195776 9.382787 10.540024 42 1 0 4.554789 8.546892 5.115338 43 1 0 4.806921 6.856467 5.594979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.393339 0.000000 3 F 5.580303 5.453332 0.000000 4 O 2.822721 4.948583 4.245605 0.000000 5 H 2.803669 4.651091 4.542563 0.959915 0.000000 6 N 6.779467 4.914373 5.708456 4.147185 4.766544 7 N 6.448171 4.934793 3.764522 3.999992 4.691997 8 N 5.240618 5.125995 3.857892 2.859401 3.674728 9 N 2.618007 7.991524 4.576781 4.230718 4.233930 10 N 9.341201 15.233314 11.410566 11.747103 11.633021 11 C 7.202413 4.779877 4.967801 4.561851 5.188466 12 C 5.507949 5.100073 5.084951 3.002925 3.747050 13 C 4.168726 5.670345 3.122478 2.342710 3.197755 14 C 3.335510 4.911967 2.851598 1.418230 1.952447 15 C 4.634166 3.622860 2.369876 2.465136 2.587654 16 C 5.260187 2.351477 3.637231 2.788838 2.655735 17 C 6.581867 1.348691 4.105353 4.177128 3.985409 18 C 7.285692 2.375584 3.643034 5.071147 4.953159 19 C 6.828128 3.608824 2.377132 4.867824 4.887562 20 C 5.595204 4.090028 1.366913 3.764432 3.908087 21 C 2.820004 5.946046 2.765792 2.406823 2.650619 22 C 1.788285 6.934599 4.051697 2.891056 2.959545 23 C 1.692154 8.829301 6.474243 4.465001 4.380210 24 C 2.565127 8.967524 5.907666 4.924235 4.864019 25 C 3.988581 10.248699 6.894208 6.379140 6.296751 26 C 4.664181 11.347681 8.251514 7.316181 7.204329 27 C 6.042268 12.564059 9.263093 8.657906 8.539016 28 C 6.758997 12.793073 9.118647 9.161107 9.057459 29 C 6.320336 11.835708 7.914913 8.439749 8.361873 30 C 5.017748 10.540492 6.712507 7.058567 6.995047 31 C 8.176459 14.126289 10.359410 10.580907 10.470889 32 H 8.243518 4.969823 5.529817 5.571302 6.138277 33 H 4.950306 5.561766 5.659917 2.697628 3.426338 34 H 4.989959 2.569168 4.525808 2.427872 2.202579 35 H 8.313790 2.602504 4.545562 6.113169 5.943866 36 H 3.766373 6.201313 2.042660 3.381310 3.601973 37 H 2.420237 9.634729 7.541753 5.236187 5.117538 38 H 4.360477 11.352846 8.636263 7.144855 7.021716 39 H 6.719865 13.425915 10.286227 9.432414 9.299562 40 H 7.158546 12.199807 8.053467 9.076627 9.010926 41 H 4.982129 9.847291 5.777018 6.639444 6.605939 42 H 4.803151 6.121015 2.530165 3.297675 4.065803 43 H 3.749249 6.549889 4.013496 2.489951 3.417921 6 7 8 9 10 6 N 0.000000 7 N 2.270988 0.000000 8 N 2.195668 1.362708 0.000000 9 N 7.962649 6.870041 5.987859 0.000000 10 N 15.498777 14.265785 13.452120 7.609207 0.000000 11 C 1.361811 1.324934 2.089490 7.946651 15.436562 12 C 1.323565 2.217452 1.349766 6.763320 14.259224 13 C 3.600217 2.439531 1.443533 4.613343 12.018629 14 C 4.288052 3.361817 2.473298 3.781050 11.381018 15 C 4.277486 3.167294 2.857146 4.748943 12.215259 16 C 3.990718 3.528367 3.307982 5.809190 13.260263 17 C 4.586382 4.068674 4.262234 6.900972 14.174548 18 C 5.387617 4.337116 4.812472 7.116412 14.132650 19 C 5.557298 4.008250 4.473681 6.277807 13.170584 20 C 5.060530 3.421264 3.557337 5.076367 12.204419 21 C 5.723702 4.563789 3.758149 2.381936 9.943413 22 C 6.695996 5.785751 4.811651 1.342218 8.903855 23 C 8.410329 7.895403 6.738438 2.314650 7.752707 24 C 8.814470 7.941373 6.933573 1.345693 6.854996 25 C 10.228445 9.237080 8.287108 2.437646 5.389219 26 C 11.213883 10.390368 9.355266 3.717728 4.830653 27 C 12.531294 11.609904 10.621771 4.859618 3.509727 28 C 12.950626 11.806076 10.939770 5.064070 2.592856 29 C 12.115128 10.811129 10.048541 4.220344 3.513208 30 C 10.749943 9.495080 8.703171 2.837199 4.832384 31 C 14.348015 13.150410 12.315301 6.457034 1.168799 32 H 2.150950 2.098351 3.128244 8.881351 16.338553 33 H 2.153979 3.238358 2.127982 6.569711 13.966733 34 H 3.738502 3.875438 3.389659 6.022121 13.501429 35 H 6.147000 5.188443 5.789671 8.087950 14.922691 36 H 6.232949 4.722175 4.185140 2.552588 9.746650 37 H 9.124577 8.784405 7.571225 3.347157 7.678152 38 H 11.048636 10.437796 9.312742 4.069522 5.629274 39 H 13.319129 12.503772 11.465370 5.819197 3.489898 40 H 12.620523 11.166342 10.512625 4.858333 3.495570 41 H 10.169545 8.766970 8.085068 2.476557 5.649436 42 H 4.226756 2.518170 2.058059 4.678951 11.841524 43 H 4.010799 3.254062 2.079584 4.493525 11.705884 11 12 13 14 15 11 C 0.000000 12 C 2.093748 0.000000 13 C 3.473194 2.522703 0.000000 14 C 4.267984 3.230044 1.549663 0.000000 15 C 3.975801 3.618709 2.532620 1.564001 0.000000 16 C 3.886658 3.603233 3.475418 2.562557 1.394860 17 C 4.251381 4.552699 4.610421 3.835281 2.400304 18 C 4.721169 5.394033 5.031398 4.369203 2.807563 19 C 4.750944 5.360052 4.400427 3.840274 2.403895 20 C 4.397046 4.572047 3.180048 2.578037 1.395201 21 C 5.617599 4.622387 2.489575 1.474662 2.473225 22 C 6.774564 5.488455 3.511538 2.568290 3.703922 23 C 8.756112 7.122949 5.520352 4.733618 5.964654 24 C 8.950392 7.555965 5.585806 4.790595 5.879479 25 C 10.302918 8.973213 6.899123 6.156654 7.160826 26 C 11.401847 9.926711 7.998936 7.283988 8.366461 27 C 12.665346 11.248699 9.236833 8.546634 9.571634 28 C 12.940193 11.704110 9.518025 8.842198 9.737735 29 C 11.989976 10.914993 8.620953 7.946094 8.729743 30 C 10.651366 9.549543 7.283641 6.573534 7.394522 31 C 14.306784 13.105504 10.885885 10.233026 11.091627 32 H 1.077902 3.134170 4.457191 5.214806 4.712937 33 H 3.151202 1.076292 2.844671 3.347723 4.039661 34 H 4.007134 3.296583 3.670646 2.774558 2.165191 35 H 5.434529 6.307376 6.090097 5.452385 3.889696 36 H 5.896141 5.242371 2.931781 2.189772 2.690329 37 H 9.577658 7.831576 6.415971 5.676667 6.929114 38 H 11.364187 9.746374 8.022493 7.316389 8.485556 39 H 13.523513 12.021414 10.103111 9.426345 10.496560 40 H 12.387674 11.465203 9.090425 8.446915 9.107066 41 H 9.960695 9.024886 6.676237 5.973771 6.663898 42 H 3.769866 3.345071 1.085260 2.180733 2.842100 43 H 4.137798 2.786289 1.089254 2.149663 3.464912 16 17 18 19 20 16 C 0.000000 17 C 1.388500 0.000000 18 C 2.436358 1.398814 0.000000 19 C 2.769249 2.372537 1.375913 0.000000 20 C 2.400125 2.741406 2.395257 1.367192 0.000000 21 C 3.646867 4.792799 5.080871 4.301957 2.987208 22 C 4.688457 5.889922 6.282499 5.574539 4.309663 23 C 6.712198 7.965669 8.525129 7.938164 6.710813 24 C 6.817651 7.969821 8.304663 7.548995 6.348322 25 C 8.143764 9.225348 9.443472 8.611457 7.467933 26 C 9.268670 10.394274 10.704348 9.932976 8.777764 27 C 10.511667 11.586785 11.809270 10.984382 9.872163 28 C 10.764475 11.743911 11.800674 10.881175 9.840750 29 C 9.819269 10.729174 10.674907 9.693786 8.697079 30 C 8.480209 9.434655 9.445713 8.492704 7.439865 31 C 12.129921 13.070829 13.068856 12.122979 11.125885 32 H 4.519548 4.577230 4.880283 5.018490 4.929834 33 H 3.990007 5.095083 6.073631 6.063200 5.170676 34 H 1.079697 2.134514 3.403109 3.847950 3.392154 35 H 3.402858 2.145681 1.084910 2.171545 3.393938 36 H 4.012580 4.941182 4.923965 3.916953 2.654823 37 H 7.582946 8.851251 9.486272 8.959394 7.742113 38 H 9.288626 10.477265 10.922553 10.243504 9.056037 39 H 11.389115 12.491970 12.773846 11.987080 10.863041 40 H 10.238470 11.054953 10.866145 9.823526 8.912062 41 H 7.808583 8.688892 8.591025 7.576391 6.565941 42 H 3.992543 4.941651 5.064386 4.191292 2.988934 43 H 4.335243 5.563575 6.077589 5.459491 4.197524 21 22 23 24 25 21 C 0.000000 22 C 1.381249 0.000000 23 C 3.798726 2.434811 0.000000 24 C 3.532266 2.226181 1.399803 0.000000 25 C 4.807985 3.602834 2.541139 1.465888 0.000000 26 C 6.022734 4.725241 2.996501 2.500765 1.403107 27 C 7.224085 5.983545 4.379932 3.769509 2.422228 28 C 7.427146 6.334436 5.200925 4.262149 2.796367 29 C 6.487204 5.554517 4.960746 3.756296 2.422932 30 C 5.121361 4.172244 3.791718 2.481096 1.403993 31 C 8.803402 7.743556 6.598634 5.686199 4.220423 32 H 6.529948 7.742377 9.788147 9.932655 11.264347 33 H 4.647127 5.266173 6.584447 7.194635 8.633044 34 H 3.967180 4.799611 6.546132 6.871909 8.261551 35 H 6.128175 7.306756 9.524666 9.275388 10.369355 36 H 1.082350 2.082694 4.463051 3.871076 4.928625 37 H 4.841676 3.494504 1.077694 2.231804 2.924743 38 H 6.194213 4.831134 2.680967 2.732621 2.163135 39 H 8.153466 6.867611 5.028668 4.642124 3.402767 40 H 6.972756 6.198169 5.906666 4.623717 3.404151 41 H 4.499256 3.789110 4.072391 2.673321 2.147225 42 H 2.678142 3.804854 5.947571 5.770773 6.955302 43 H 2.781410 3.416765 5.051692 5.265490 6.576856 26 27 28 29 30 26 C 0.000000 27 C 1.383838 0.000000 28 C 2.410763 1.403889 0.000000 29 C 2.793299 2.432562 1.404012 0.000000 30 C 2.419554 2.792350 2.409926 1.383220 0.000000 31 C 3.711348 2.447841 1.424058 2.449599 3.711674 32 H 12.397113 13.643327 13.866938 12.870736 11.546700 33 H 9.471505 10.821747 11.394151 10.715833 9.351522 34 H 9.275784 10.572511 10.961658 10.125448 8.766092 35 H 11.634667 12.705560 12.648571 11.499777 10.312254 36 H 6.255494 7.332039 7.328847 6.239159 4.937900 37 H 2.854254 4.184168 5.240923 5.288094 4.306860 38 H 1.081229 2.126870 3.384635 3.874467 3.405841 39 H 2.143438 1.080592 2.156905 3.410719 3.872921 40 H 3.874186 3.410814 2.156988 1.080910 2.143786 41 H 3.395049 3.872988 3.393531 2.141743 1.080721 42 H 8.138810 9.289847 9.421824 8.426022 7.143261 43 H 7.557895 8.812513 9.201096 8.420941 7.100533 31 32 33 34 35 31 C 0.000000 32 H 15.219149 0.000000 33 H 12.806042 4.164241 0.000000 34 H 12.353657 4.725239 3.446839 0.000000 35 H 13.883279 5.412062 7.015845 4.273817 0.000000 36 H 8.643855 6.708142 5.438252 4.568819 5.917982 37 H 6.565096 10.627507 7.186372 7.314016 10.478566 38 H 4.572544 12.391543 9.186607 9.170350 11.877425 39 H 2.669510 14.521851 11.528175 11.384061 13.675621 40 H 2.671969 13.216474 11.352588 10.641565 11.636738 41 H 4.588186 10.808172 8.938312 8.202996 9.436656 42 H 10.740512 4.612229 3.829411 4.421155 6.085180 43 H 10.571427 5.164893 2.765363 4.334408 7.144002 36 37 38 39 40 36 H 0.000000 37 H 5.537615 0.000000 38 H 6.599649 2.171377 0.000000 39 H 8.328177 4.620801 2.450183 0.000000 40 H 6.567828 6.312773 4.955324 4.302174 0.000000 41 H 4.135622 4.797054 4.296133 4.953575 2.474861 42 H 2.709888 6.902813 8.293075 10.208062 8.783707 43 H 3.386356 5.854821 7.492706 9.616182 8.975027 41 42 43 41 H 0.000000 42 H 6.434976 0.000000 43 H 6.623906 1.775152 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): 0.3500687 0.0571468 0.0541919 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 2810.6775320532 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-35937.chk" B after Tr= 0.024116 -0.006270 0.003174 Rot= 0.999999 -0.000106 0.000076 -0.001211 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2156 460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2124 414. EnCoef did 51 forward-backward iterations Rare condition: small coef for last iteration: 0.444D-15 Restarting incremental Fock formation. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1754.60399627 A.U. after 22 cycles NFock= 22 Conv=0.24D-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 0.000853995 -0.000615673 -0.001658294 2 9 -0.000067600 0.000999325 0.001040434 3 9 0.002396986 0.003319554 -0.002752467 4 8 0.006572907 0.001275271 -0.000168968 5 1 -0.006884827 -0.000309829 -0.000647504 6 7 0.000069713 -0.001836742 0.000684519 7 7 -0.000576424 0.003002141 0.001644329 8 7 0.000786344 0.002492349 -0.000981479 9 7 -0.000227654 -0.001022528 0.001309393 10 7 0.000091132 -0.000116833 -0.000414996 11 6 -0.001216910 -0.004363724 0.006946604 12 6 0.001268030 0.002782484 -0.005689029 13 6 -0.002266237 -0.000677927 -0.003838560 14 6 -0.001615753 0.001727722 0.000314408 15 6 0.000379131 0.001311327 0.000717306 16 6 -0.000587760 0.001822588 0.000398779 17 6 0.000260916 0.000128295 -0.001334829 18 6 0.001512528 -0.001719634 0.001602933 19 6 -0.000655923 -0.001644276 -0.000594190 20 6 0.000069532 -0.000883768 -0.000468968 21 6 -0.000436364 -0.003695338 0.002888293 22 6 0.000931715 0.000458405 -0.001281029 23 6 -0.000603474 0.002485589 -0.000120237 24 6 0.000020730 0.000212916 0.000232558 25 6 0.000153181 -0.000138123 -0.000378402 26 6 -0.000395695 0.003498694 0.000015281 27 6 0.000198501 0.002562063 -0.002300487 28 6 -0.000133529 0.000133014 0.000532153 29 6 0.000402588 -0.003736028 0.000023502 30 6 0.000031415 -0.002371144 0.001021259 31 6 -0.000326132 0.000355639 0.001374122 32 1 0.000260933 0.000891430 -0.001822661 33 1 -0.000395500 -0.002781726 0.000749436 34 1 0.000367920 -0.002740588 0.000052624 35 1 -0.001164760 0.001045965 -0.001622775 36 1 -0.000667190 -0.000572316 0.001186228 37 1 -0.000343710 -0.002016903 0.001760548 38 1 0.000431836 -0.002796806 -0.000590954 39 1 -0.000319859 -0.001401516 0.002356734 40 1 -0.000429953 0.002462580 0.000748191 41 1 0.000334011 0.001317748 -0.002389599 42 1 0.000369566 0.002863336 -0.000174207 43 1 0.001551641 -0.001707012 0.001629999 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946604 RMS 0.001903585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009566096 RMS 0.001774763 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.30D-03 DEPred=-3.38D-04 R=-3.83D+00 Trust test=-3.83D+00 RLast= 3.30D-01 DXMaxT set to 1.70D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.01011 0.01106 0.01162 0.01220 Eigenvalues --- 0.01393 0.01462 0.01505 0.01570 0.01691 Eigenvalues --- 0.01753 0.01753 0.01800 0.01829 0.01925 Eigenvalues --- 0.02011 0.02044 0.02050 0.02121 0.02131 Eigenvalues --- 0.02135 0.02163 0.02172 0.02172 0.02181 Eigenvalues --- 0.02187 0.02209 0.02212 0.02214 0.02262 Eigenvalues --- 0.02283 0.02318 0.02419 0.02444 0.02473 Eigenvalues --- 0.02516 0.03170 0.04431 0.05525 0.06474 Eigenvalues --- 0.07014 0.07477 0.09292 0.12709 0.15075 Eigenvalues --- 0.15984 0.15989 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16081 Eigenvalues --- 0.16802 0.18822 0.19481 0.22003 0.22090 Eigenvalues --- 0.22153 0.22974 0.23475 0.23524 0.23645 Eigenvalues --- 0.23672 0.24113 0.24610 0.24849 0.24938 Eigenvalues --- 0.24975 0.24985 0.24993 0.24999 0.25000 Eigenvalues --- 0.25757 0.26368 0.26568 0.27748 0.31239 Eigenvalues --- 0.34181 0.34401 0.34767 0.34845 0.35037 Eigenvalues --- 0.35137 0.35150 0.35168 0.35301 0.35396 Eigenvalues --- 0.35562 0.35590 0.35642 0.36262 0.37336 Eigenvalues --- 0.39538 0.41399 0.41608 0.41885 0.42291 Eigenvalues --- 0.43474 0.43848 0.44195 0.45133 0.45223 Eigenvalues --- 0.46038 0.46250 0.46669 0.46900 0.48376 Eigenvalues --- 0.48426 0.48958 0.50364 0.51247 0.51657 Eigenvalues --- 0.53127 0.53662 0.54167 0.55352 0.56174 Eigenvalues --- 0.58499 0.62066 1.22428 RFO step: Lambda=-1.30770572D-04 EMin= 2.31007760D-03 Quartic linear search produced a step of -0.82029. Iteration 1 RMS(Cart)= 0.06775648 RMS(Int)= 0.00210890 Iteration 2 RMS(Cart)= 0.00346567 RMS(Int)= 0.00000920 Iteration 3 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37937 0.00062 0.00567 -0.00206 0.00361 3.38298 R2 3.19771 0.00212 0.00865 -0.00162 0.00703 3.20474 R3 2.54866 -0.00127 -0.00533 0.00151 -0.00382 2.54484 R4 2.58309 0.00086 -0.00637 0.00299 -0.00338 2.57971 R5 1.81398 0.00680 0.01088 -0.00016 0.01072 1.82470 R6 2.68007 -0.00085 0.00476 -0.00324 0.00151 2.68158 R7 2.57345 -0.00066 -0.00113 -0.00004 -0.00117 2.57228 R8 2.50118 -0.00415 -0.00504 -0.00070 -0.00574 2.49544 R9 2.57514 -0.00261 0.00035 -0.00221 -0.00185 2.57329 R10 2.50376 -0.00004 -0.00094 0.00032 -0.00061 2.50315 R11 2.55069 0.00241 0.00376 0.00028 0.00404 2.55473 R12 2.72788 -0.00144 -0.00365 0.00024 -0.00341 2.72447 R13 2.53642 0.00081 -0.00186 0.00132 -0.00053 2.53589 R14 2.54299 -0.00036 0.00119 -0.00072 0.00047 2.54346 R15 2.20871 -0.00044 -0.00036 0.00003 -0.00034 2.20837 R16 2.03694 0.00204 0.00517 -0.00017 0.00499 2.04193 R17 2.03390 0.00280 0.00637 0.00010 0.00647 2.04037 R18 2.92844 0.00007 -0.00098 0.00075 -0.00023 2.92821 R19 2.05084 0.00278 0.00569 -0.00040 0.00529 2.05613 R20 2.05839 0.00282 0.00668 0.00028 0.00696 2.06536 R21 2.95553 0.00163 -0.00130 0.00161 0.00031 2.95585 R22 2.78671 0.00220 0.00097 0.00024 0.00121 2.78792 R23 2.63590 0.00114 0.00108 0.00071 0.00179 2.63769 R24 2.63655 0.00242 0.00031 0.00041 0.00071 2.63726 R25 2.62389 -0.00022 0.00052 -0.00035 0.00017 2.62406 R26 2.04033 0.00275 0.00547 0.00016 0.00563 2.04597 R27 2.64338 -0.00223 0.00013 -0.00183 -0.00170 2.64167 R28 2.60010 -0.00113 -0.00632 0.00198 -0.00434 2.59576 R29 2.05018 0.00226 0.00487 0.00031 0.00518 2.05536 R30 2.58362 0.00034 -0.00258 0.00121 -0.00138 2.58223 R31 2.61018 0.00044 0.00187 -0.00043 0.00144 2.61162 R32 2.04535 -0.00042 0.00379 -0.00028 0.00352 2.04886 R33 2.64524 -0.00035 -0.00378 0.00131 -0.00247 2.64277 R34 2.03655 0.00268 0.00581 0.00032 0.00613 2.04268 R35 2.77013 -0.00009 -0.00018 -0.00004 -0.00022 2.76991 R36 2.65149 -0.00031 -0.00073 0.00008 -0.00065 2.65083 R37 2.65316 -0.00111 -0.00088 -0.00062 -0.00151 2.65166 R38 2.61507 0.00106 0.00055 0.00065 0.00121 2.61628 R39 2.04323 0.00289 0.00679 0.00014 0.00693 2.05016 R40 2.65297 -0.00067 -0.00052 -0.00038 -0.00090 2.65207 R41 2.04202 0.00272 0.00624 0.00021 0.00645 2.04847 R42 2.65320 -0.00034 -0.00051 -0.00006 -0.00057 2.65263 R43 2.69108 0.00101 0.00121 0.00043 0.00164 2.69272 R44 2.61391 0.00126 0.00097 0.00064 0.00161 2.61552 R45 2.04262 0.00258 0.00609 0.00012 0.00621 2.04884 R46 2.04227 0.00270 0.00576 0.00042 0.00618 2.04845 A1 1.54881 0.00005 -0.00157 0.00090 -0.00071 1.54811 A2 1.89961 -0.00180 -0.01105 0.00106 -0.00999 1.88962 A3 1.78816 -0.00236 -0.00309 -0.00376 -0.00686 1.78131 A4 1.78102 -0.00346 -0.00382 -0.00447 -0.00830 1.77273 A5 1.91410 0.00117 -0.00073 0.00266 0.00193 1.91603 A6 2.10719 -0.00202 -0.00528 -0.00113 -0.00640 2.10079 A7 2.25346 0.00085 0.00491 -0.00105 0.00388 2.25733 A8 1.95185 0.00113 0.00294 0.00021 0.00313 1.95497 A9 2.01397 0.00390 0.00544 0.00500 0.01045 2.02442 A10 2.15132 -0.00201 -0.00340 -0.00230 -0.00570 2.14562 A11 2.11784 -0.00189 -0.00204 -0.00271 -0.00475 2.11309 A12 1.92739 0.00075 0.00217 0.00055 0.00271 1.93010 A13 2.22308 -0.00112 -0.00420 -0.00087 -0.00506 2.21801 A14 2.13270 0.00037 0.00205 0.00030 0.00236 2.13506 A15 1.94418 0.00158 0.00402 -0.00096 0.00305 1.94723 A16 1.88691 -0.00085 -0.00449 -0.00158 -0.00607 1.88084 A17 1.91271 -0.00040 0.00061 0.00053 0.00113 1.91384 A18 1.92808 -0.00074 -0.00159 -0.00057 -0.00215 1.92593 A19 1.88181 0.00000 0.00013 0.00209 0.00222 1.88403 A20 1.91010 0.00041 0.00136 0.00053 0.00189 1.91199 A21 1.81797 0.00301 -0.00029 0.00017 -0.00012 1.81786 A22 1.94448 -0.00264 -0.00532 -0.00221 -0.00752 1.93696 A23 1.96507 -0.00361 -0.00732 -0.00359 -0.01089 1.95418 A24 1.89989 -0.00329 -0.00199 0.00136 -0.00066 1.89924 A25 1.93357 -0.00023 0.00859 -0.00053 0.00803 1.94159 A26 1.90111 0.00640 0.00617 0.00467 0.01082 1.91193 A27 2.09265 -0.00802 -0.00183 -0.00354 -0.00537 2.08728 A28 2.11342 0.00957 -0.00145 0.00580 0.00435 2.11777 A29 2.07149 -0.00163 0.00218 -0.00224 -0.00006 2.07143 A30 2.07989 0.00167 0.00384 0.00007 0.00394 2.08382 A31 2.12170 -0.00113 -0.00038 0.00036 -0.00000 2.12169 A32 2.08032 -0.00053 -0.00414 -0.00023 -0.00435 2.07597 A33 2.06683 0.00066 0.00329 -0.00036 0.00293 2.06976 A34 2.08864 -0.00041 0.00000 -0.00064 -0.00065 2.08799 A35 2.12710 -0.00027 -0.00352 0.00090 -0.00261 2.12449 A36 2.05126 -0.00044 -0.00652 0.00183 -0.00469 2.04657 A37 2.07647 0.00024 0.00380 -0.00119 0.00261 2.07909 A38 2.15454 0.00021 0.00257 -0.00061 0.00196 2.15650 A39 2.12342 0.00239 0.01705 -0.00456 0.01247 2.13589 A40 2.06264 0.00519 0.00577 0.00090 0.00669 2.06933 A41 2.10812 -0.00356 0.00689 -0.00487 0.00203 2.11015 A42 2.11125 -0.00174 -0.01338 0.00398 -0.00941 2.10184 A43 2.23576 -0.00259 -0.00059 -0.00231 -0.00290 2.23286 A44 2.04195 0.00271 0.00287 0.00080 0.00367 2.04562 A45 2.00516 -0.00012 -0.00216 0.00150 -0.00066 2.00450 A46 1.96741 -0.00087 -0.00150 -0.00027 -0.00178 1.96563 A47 2.18489 0.00003 -0.00049 -0.00054 -0.00102 2.18387 A48 2.12909 0.00085 0.00229 0.00082 0.00311 2.13221 A49 1.95076 -0.00012 -0.00005 -0.00007 -0.00014 1.95062 A50 2.09728 0.00034 0.00164 -0.00008 0.00157 2.09885 A51 2.23509 -0.00022 -0.00161 0.00023 -0.00138 2.23371 A52 2.00569 -0.00019 0.00018 -0.00055 -0.00038 2.00531 A53 2.09725 -0.00069 -0.00343 0.00065 -0.00278 2.09448 A54 2.18024 0.00088 0.00324 -0.00011 0.00313 2.18337 A55 2.11686 0.00142 0.00413 0.00037 0.00450 2.12135 A56 2.08816 -0.00081 -0.00150 -0.00054 -0.00205 2.08611 A57 2.07817 -0.00061 -0.00262 0.00017 -0.00245 2.07572 A58 2.10687 0.00039 0.00165 -0.00010 0.00155 2.10842 A59 2.10367 -0.00040 -0.00214 0.00016 -0.00198 2.10169 A60 2.07264 0.00000 0.00050 -0.00006 0.00043 2.07307 A61 2.08938 0.00049 0.00208 -0.00014 0.00194 2.09132 A62 2.10069 0.00022 0.00121 0.00020 0.00141 2.10210 A63 2.09311 -0.00071 -0.00328 -0.00006 -0.00335 2.08976 A64 2.09560 -0.00118 -0.00467 0.00020 -0.00446 2.09114 A65 2.09262 0.00048 0.00188 -0.00004 0.00183 2.09446 A66 2.09496 0.00070 0.00279 -0.00016 0.00263 2.09759 A67 2.08880 0.00084 0.00342 -0.00011 0.00331 2.09211 A68 2.09264 -0.00078 -0.00361 0.00002 -0.00359 2.08904 A69 2.10175 -0.00006 0.00019 0.00009 0.00028 2.10203 A70 2.10755 0.00006 0.00014 -0.00003 0.00011 2.10766 A71 2.07702 -0.00057 -0.00354 0.00027 -0.00328 2.07374 A72 2.09862 0.00051 0.00340 -0.00024 0.00317 2.10179 A73 3.14000 0.00006 0.00088 -0.00207 -0.00119 3.13882 A74 3.14186 -0.00001 0.00001 -0.00056 -0.00056 3.14131 D1 -0.01856 0.00025 -0.00050 0.01232 0.01180 -0.00676 D2 3.05968 0.00050 0.00515 0.01257 0.01771 3.07738 D3 0.00924 -0.00022 0.00107 -0.01297 -0.01191 -0.00267 D4 3.14143 -0.00013 -0.00107 -0.00413 -0.00519 3.13624 D5 -2.99694 0.00150 0.00706 -0.00043 0.00663 -2.99031 D6 -0.95156 -0.00194 0.00199 0.00020 0.00217 -0.94939 D7 1.19024 0.00181 0.00079 0.00202 0.00281 1.19305 D8 0.00289 0.00007 0.00002 0.00282 0.00284 0.00573 D9 3.13409 0.00011 0.00065 0.00161 0.00227 3.13635 D10 -0.01150 -0.00010 -0.00099 -0.00268 -0.00365 -0.01515 D11 3.13735 -0.00016 -0.00365 -0.00060 -0.00424 3.13311 D12 -0.01342 -0.00005 -0.00144 -0.00007 -0.00152 -0.01494 D13 -3.02800 -0.00013 0.00598 -0.00357 0.00244 -3.02556 D14 0.00653 0.00000 0.00091 -0.00174 -0.00083 0.00570 D15 -3.12489 -0.00003 0.00030 -0.00056 -0.00026 -3.12515 D16 0.01651 0.00014 0.00166 0.00190 0.00356 0.02008 D17 -3.13189 0.00019 0.00414 -0.00006 0.00408 -3.12781 D18 3.01731 -0.00003 -0.00767 0.00580 -0.00185 3.01546 D19 -0.13110 0.00002 -0.00519 0.00384 -0.00133 -0.13243 D20 1.72818 -0.00048 -0.01423 0.00187 -0.01236 1.71582 D21 -0.39337 0.00002 -0.01179 0.00421 -0.00758 -0.40095 D22 -2.47409 0.00025 -0.01113 0.00420 -0.00693 -2.48102 D23 -1.25907 -0.00054 -0.00447 -0.00267 -0.00714 -1.26620 D24 2.90257 -0.00004 -0.00203 -0.00033 -0.00236 2.90021 D25 0.82185 0.00019 -0.00137 -0.00033 -0.00170 0.82015 D26 0.02281 -0.00018 -0.00018 -0.00801 -0.00820 0.01462 D27 -3.05774 -0.00039 -0.00552 -0.00820 -0.01374 -3.07147 D28 -0.01603 0.00000 0.00102 -0.00210 -0.00108 -0.01711 D29 3.12894 0.00010 0.00203 0.00164 0.00366 3.13261 D30 1.18433 0.00024 -0.00458 0.03092 0.02634 1.21067 D31 -0.89170 0.00327 0.00268 0.03275 0.03542 -0.85628 D32 -2.98174 -0.00239 -0.00897 0.02646 0.01749 -2.96425 D33 -3.00142 -0.00030 -0.00866 0.02792 0.01926 -2.98216 D34 1.20573 0.00274 -0.00140 0.02975 0.02835 1.23408 D35 -0.88431 -0.00292 -0.01305 0.02347 0.01042 -0.87389 D36 -0.91489 -0.00023 -0.00785 0.02951 0.02166 -0.89323 D37 -2.99093 0.00281 -0.00059 0.03134 0.03075 -2.96018 D38 1.20222 -0.00285 -0.01224 0.02505 0.01282 1.21503 D39 -0.18299 0.00174 0.09874 -0.01239 0.08633 -0.09666 D40 3.07395 0.00277 0.10917 -0.01236 0.09681 -3.11242 D41 1.81203 0.00200 0.09432 -0.01261 0.08169 1.89372 D42 -1.21421 0.00303 0.10475 -0.01258 0.09217 -1.12204 D43 -2.36108 0.00359 0.10735 -0.00962 0.09773 -2.26335 D44 0.89587 0.00462 0.11778 -0.00960 0.10820 1.00408 D45 0.20882 0.00104 0.00970 -0.00238 0.00733 0.21614 D46 -2.96118 0.00114 0.01569 -0.00280 0.01290 -2.94828 D47 -1.81911 -0.00031 0.00913 0.00001 0.00915 -1.80996 D48 1.29408 -0.00022 0.01512 -0.00041 0.01472 1.30880 D49 2.37477 -0.00017 0.00227 -0.00429 -0.00204 2.37273 D50 -0.79523 -0.00007 0.00827 -0.00471 0.00354 -0.79169 D51 -3.04284 -0.00042 0.00661 -0.00151 0.00508 -3.03776 D52 0.04397 0.00002 -0.00629 0.00297 -0.00333 0.04064 D53 -0.01384 -0.00067 -0.00383 -0.00100 -0.00482 -0.01866 D54 3.07297 -0.00023 -0.01673 0.00347 -0.01323 3.05974 D55 -0.01638 0.00189 0.00833 0.00053 0.00886 -0.00752 D56 3.07354 -0.00089 -0.00501 0.00053 -0.00450 3.06904 D57 -3.04399 0.00333 0.01892 0.00065 0.01960 -3.02439 D58 0.04593 0.00055 0.00558 0.00065 0.00623 0.05217 D59 3.13879 0.00062 0.00516 0.00361 0.00877 -3.13563 D60 -0.04046 0.00014 -0.00110 0.00056 -0.00054 -0.04100 D61 0.05066 0.00022 0.01761 -0.00078 0.01683 0.06749 D62 -3.12859 -0.00026 0.01135 -0.00383 0.00752 -3.12107 D63 -3.11787 -0.00005 -0.00274 -0.00263 -0.00538 -3.12325 D64 0.06804 -0.00033 0.00068 -0.00335 -0.00266 0.06538 D65 0.06184 0.00040 0.00351 0.00044 0.00395 0.06579 D66 -3.03543 0.00013 0.00693 -0.00027 0.00666 -3.02877 D67 -0.02927 -0.00049 -0.00165 -0.00085 -0.00249 -0.03176 D68 3.06586 -0.00020 -0.00521 -0.00012 -0.00533 3.06053 D69 3.06450 -0.00262 -0.01672 0.00046 -0.01624 3.04826 D70 -0.02408 -0.00003 -0.00296 0.00029 -0.00269 -0.02676 D71 0.03326 0.00015 0.00347 0.00162 0.00509 0.03835 D72 3.10594 0.00038 0.00949 0.00186 0.01135 3.11729 D73 -3.08044 0.00002 -0.00247 0.00204 -0.00043 -3.08087 D74 -0.00775 0.00024 0.00355 0.00228 0.00582 -0.00192 D75 0.00157 0.00017 -0.00148 0.01175 0.01027 0.01184 D76 3.13960 0.00006 -0.00257 0.00781 0.00524 -3.13835 D77 -3.12970 0.00008 0.00084 0.00204 0.00289 -3.12681 D78 0.00833 -0.00003 -0.00025 -0.00190 -0.00214 0.00619 D79 -3.11232 -0.00003 -0.00211 -0.00056 -0.00268 -3.11499 D80 0.02610 0.00001 -0.00097 -0.00028 -0.00125 0.02485 D81 0.03301 0.00008 -0.00098 0.00357 0.00259 0.03560 D82 -3.11176 0.00012 0.00016 0.00385 0.00402 -3.10774 D83 3.13936 0.00004 0.00147 0.00004 0.00151 3.14087 D84 0.00133 0.00003 0.00120 0.00006 0.00125 0.00258 D85 0.00093 0.00000 0.00032 -0.00024 0.00009 0.00101 D86 -3.13711 -0.00001 0.00005 -0.00022 -0.00017 -3.13728 D87 -3.13918 -0.00006 -0.00145 -0.00027 -0.00172 -3.14089 D88 0.00186 -0.00003 -0.00123 0.00001 -0.00122 0.00065 D89 -0.00069 -0.00001 -0.00032 0.00001 -0.00031 -0.00100 D90 3.14035 0.00001 -0.00010 0.00029 0.00019 3.14054 D91 -0.00072 0.00001 0.00001 0.00025 0.00026 -0.00045 D92 -3.14058 -0.00001 -0.00024 0.00006 -0.00018 -3.14076 D93 3.13738 0.00002 0.00027 0.00024 0.00051 3.13789 D94 -0.00249 0.00000 0.00002 0.00004 0.00007 -0.00242 D95 0.00026 -0.00002 -0.00036 -0.00003 -0.00039 -0.00013 D96 -3.14009 -0.00003 -0.00057 -0.00010 -0.00067 -3.14076 D97 3.14013 0.00000 -0.00011 0.00016 0.00005 3.14019 D98 -0.00022 -0.00001 -0.00032 0.00010 -0.00023 -0.00044 D99 -0.00003 0.00001 0.00036 -0.00019 0.00017 0.00015 D100 -3.14096 -0.00001 0.00002 -0.00019 -0.00017 -3.14113 D101 3.14032 0.00002 0.00057 -0.00013 0.00045 3.14077 D102 -0.00061 -0.00000 0.00023 -0.00013 0.00010 -0.00051 D103 0.00025 0.00001 -0.00002 0.00020 0.00018 0.00043 D104 -3.14079 -0.00002 -0.00024 -0.00008 -0.00032 -3.14111 D105 3.14117 0.00002 0.00033 0.00020 0.00053 -3.14148 D106 0.00014 -0.00000 0.00011 -0.00008 0.00002 0.00017 Item Value Threshold Converged? Maximum Force 0.009566 0.000002 NO RMS Force 0.001775 0.000001 NO Maximum Displacement 0.420299 0.000006 NO RMS Displacement 0.068395 0.000004 NO Predicted change in Energy=-2.180571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199875 5.353513 7.784811 2 9 0 0.057102 7.331322 1.076827 3 9 0 2.832725 10.175825 4.812444 4 8 0 2.571351 5.932271 5.065766 5 1 0 1.620879 5.762467 5.077288 6 7 0 4.909070 6.216361 1.613128 7 7 0 4.788600 8.242839 2.645880 8 7 0 4.639787 7.229891 3.543706 9 7 0 1.785666 7.733022 8.794814 10 7 0 0.059631 9.110894 16.076501 11 6 0 4.949537 7.573354 1.514298 12 6 0 4.700287 6.039889 2.905051 13 6 0 4.292144 7.515271 4.913479 14 6 0 2.774152 7.333176 5.165703 15 6 0 1.982720 8.094475 4.051848 16 6 0 1.307156 7.369816 3.068610 17 6 0 0.710613 8.045983 2.012618 18 6 0 0.726007 9.441418 1.930855 19 6 0 1.425569 10.120662 2.898360 20 6 0 2.056443 9.482679 3.928984 21 6 0 2.386103 7.853847 6.490406 22 6 0 2.102801 7.134884 7.636173 23 6 0 1.813163 5.508276 9.428737 24 6 0 1.634575 6.845901 9.795686 25 6 0 1.297425 7.312195 11.143790 26 6 0 1.163384 6.419041 12.217124 27 6 0 0.845278 6.876398 13.484566 28 6 0 0.654107 8.249376 13.703561 29 6 0 0.786654 9.151435 12.636265 30 6 0 1.104942 8.683038 11.373352 31 6 0 0.327594 8.724391 15.006695 32 1 0 5.112551 8.089684 0.579202 33 1 0 4.593053 5.099556 3.424724 34 1 0 1.285133 6.287394 3.076971 35 1 0 0.156685 9.931911 1.144549 36 1 0 2.329846 8.930760 6.602683 37 1 0 1.729921 4.630227 10.053660 38 1 0 1.310873 5.354651 12.067707 39 1 0 0.743894 6.181059 14.309972 40 1 0 0.638963 10.211751 12.807732 41 1 0 1.209946 9.371682 10.542823 42 1 0 4.590589 8.539967 5.125142 43 1 0 4.828206 6.833443 5.578508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.314387 0.000000 3 F 5.700014 5.454366 0.000000 4 O 2.804667 4.918377 4.259136 0.000000 5 H 2.798778 4.572789 4.584370 0.965589 0.000000 6 N 6.795138 5.007229 5.497652 4.179276 4.797772 7 N 6.438813 5.067530 3.500839 4.013822 4.700898 8 N 5.240318 5.205456 3.681534 2.877310 3.690394 9 N 2.617965 7.919382 4.787786 4.214949 4.210729 10 N 9.351507 15.104871 11.649169 11.732377 11.603110 11 C 7.197754 4.917914 4.704414 4.578412 5.201363 12 C 5.525869 5.154548 4.922591 3.035234 3.778668 13 C 4.158765 5.717457 3.036225 2.343120 3.199189 14 C 3.332954 4.909305 2.865114 1.419032 1.950637 15 C 4.636275 3.625073 2.373401 2.459603 2.573076 16 C 5.206243 2.351875 3.638957 2.766470 2.591675 17 C 6.541063 1.346671 4.108359 4.153533 3.928770 18 C 7.290546 2.372615 3.644334 5.054412 4.922959 19 C 6.870419 3.601542 2.376310 4.853152 4.876448 20 C 5.651370 4.093959 1.365125 3.763349 3.917690 21 C 2.821672 5.916428 2.899416 2.399243 2.637488 22 C 1.790195 6.873755 4.213497 2.876249 2.943412 23 C 1.695875 8.727064 6.643469 4.448610 4.363106 24 C 2.567179 8.873701 6.112010 4.907587 4.841209 25 C 3.991691 10.143102 7.116423 6.361560 6.269668 26 C 4.674941 11.232201 8.469323 7.304878 7.184543 27 C 6.053208 12.441068 9.489040 8.645629 8.516145 28 C 6.768089 12.674134 9.354654 9.146382 9.029505 29 C 6.321235 11.724576 8.151563 8.417875 8.325814 30 C 5.016198 10.437602 6.946882 7.035816 6.959623 31 C 8.186811 14.001965 10.597410 10.566572 10.442160 32 H 8.239606 5.136177 5.241176 5.589400 6.151463 33 H 4.980175 5.573890 5.549146 2.733809 3.464712 34 H 4.885964 2.568739 4.530652 2.394948 2.095124 35 H 8.320422 2.603375 4.546882 6.099481 5.915620 36 H 3.769750 6.185357 2.237863 3.378072 3.587136 37 H 2.427278 9.522488 7.709746 5.223257 5.104717 38 H 4.374189 11.237376 8.842997 7.137900 7.009164 39 H 6.736649 13.300786 10.513059 9.426390 9.283683 40 H 7.160214 12.093369 8.290870 9.054618 8.973297 41 H 4.973156 9.751780 6.009768 6.609170 6.562574 42 H 4.789868 6.196949 2.421548 3.298625 4.066445 43 H 3.737123 6.578484 3.967407 2.483629 3.418356 6 7 8 9 10 6 N 0.000000 7 N 2.277653 0.000000 8 N 2.197017 1.361727 0.000000 9 N 7.976999 6.861990 5.997773 0.000000 10 N 15.526897 14.265281 13.475421 7.609251 0.000000 11 C 1.361189 1.324609 2.081444 7.939867 15.438037 12 C 1.320528 2.219900 1.351905 6.786090 14.298737 13 C 3.600011 2.432659 1.441727 4.625430 12.044635 14 C 4.292544 3.351864 2.474295 3.782516 11.383076 15 C 4.247139 3.141929 2.840020 4.760799 12.219807 16 C 4.052489 3.614045 3.369232 5.757629 13.183053 17 C 4.597189 4.131555 4.295188 6.873999 14.119158 18 C 5.291498 4.295638 4.775961 7.152302 14.165191 19 C 5.387965 3.860044 4.370837 6.371708 13.287168 20 C 4.916249 3.263164 3.449225 5.177926 12.316154 21 C 5.730145 4.550130 3.761842 2.384411 9.944137 22 C 6.707898 5.774435 4.815975 1.341936 8.906082 23 C 8.436217 7.895455 6.751840 2.313463 7.761862 24 C 8.835886 7.938453 6.947374 1.345942 6.859977 25 C 10.250773 9.234115 8.302978 2.435809 5.394357 26 C 11.247932 10.396016 9.379288 3.718332 4.833129 27 C 12.565074 11.614391 10.646312 4.859210 3.511174 28 C 12.977535 11.805354 10.961189 5.063877 2.593542 29 C 12.129242 10.800413 10.060497 4.215053 3.516451 30 C 10.761870 9.483242 8.712642 2.831038 4.836874 31 C 14.375944 13.149989 12.338098 6.457264 1.168621 32 H 2.149360 2.097513 3.122664 8.870832 16.332213 33 H 2.151511 3.244236 2.134167 6.607149 14.025341 34 H 3.909066 4.035330 3.515657 5.918961 13.358960 35 H 6.050622 5.153793 5.758043 8.124976 14.954821 36 H 6.238270 4.709033 4.193581 2.556589 9.743694 37 H 9.157805 8.791001 7.589801 3.348901 7.690309 38 H 11.089985 10.450217 9.341134 4.073562 5.634306 39 H 13.362626 12.516454 11.497413 5.823302 3.488950 40 H 12.629968 11.151652 10.522369 4.854126 3.497480 41 H 10.167548 8.743155 8.083237 2.464183 5.657988 42 H 4.223129 2.504842 2.054181 4.688842 11.865404 43 H 4.013922 3.253963 2.081609 4.517844 11.753040 11 12 13 14 15 11 C 0.000000 12 C 2.085146 0.000000 13 C 3.462654 2.525295 0.000000 14 C 4.257082 3.239311 1.549540 0.000000 15 C 3.938620 3.594668 2.532060 1.564166 0.000000 16 C 3.965382 3.648122 3.512101 2.559535 1.395806 17 C 4.294202 4.553937 4.639398 3.835132 2.403969 18 C 4.636959 5.321124 5.032239 4.370793 2.809305 19 C 4.563196 5.232259 4.366466 3.837916 2.397162 20 C 4.224479 4.459950 3.136604 2.581655 1.395578 21 C 5.604598 4.636881 2.496863 1.475302 2.483382 22 C 6.765613 5.507220 3.514396 2.567733 3.712496 23 C 8.760122 7.153781 5.528194 4.735738 5.968929 24 C 8.949836 7.584794 5.598810 4.792997 5.888279 25 C 10.302099 9.004169 6.915660 6.157815 7.167792 26 C 11.411306 9.968358 8.020854 7.290594 8.375568 27 C 12.673517 11.291014 9.260269 8.551765 9.578814 28 C 12.941633 11.741432 9.541476 8.844718 9.743961 29 C 11.979904 10.940511 8.637530 7.941380 8.731550 30 C 10.640172 9.572088 7.297390 6.568355 7.397386 31 C 14.308460 13.144458 10.911124 10.235538 11.097068 32 H 1.080543 3.127490 4.448481 5.203500 4.674948 33 H 3.145869 1.079716 2.853526 3.365778 4.022022 34 H 4.186108 3.428425 3.731295 2.770134 2.168538 35 H 5.354524 6.236306 6.094834 5.456577 3.893964 36 H 5.881921 5.258195 2.950870 2.194218 2.706774 37 H 9.588985 7.868471 6.427280 5.682295 6.934456 38 H 11.381431 9.793465 8.046069 7.327578 8.497765 39 H 13.540871 12.072498 10.132338 9.437530 10.508328 40 H 12.372706 11.487466 9.106918 8.440724 9.107911 41 H 9.936438 9.034318 6.680998 5.959503 6.660421 42 H 3.755181 3.345330 1.088059 2.181154 2.855066 43 H 4.132796 2.791678 1.092939 2.153899 3.466654 16 17 18 19 20 16 C 0.000000 17 C 1.388592 0.000000 18 C 2.433877 1.397913 0.000000 19 C 2.758653 2.366431 1.373618 0.000000 20 C 2.401222 2.747328 2.400892 1.366459 0.000000 21 C 3.620373 4.784848 5.105469 4.354753 3.053302 22 C 4.642292 5.864526 6.306055 5.640957 4.388341 23 C 6.646246 7.915453 8.536378 8.004384 6.789871 24 C 6.755386 7.929064 8.331734 7.638119 6.445833 25 C 8.075391 9.179385 9.473030 8.711546 7.572353 26 C 9.198910 10.343302 10.730024 10.030459 8.881256 27 C 10.437861 11.532202 11.835616 11.087369 9.978415 28 C 10.691224 11.692849 11.833121 10.993145 9.951379 29 C 9.746031 10.681278 10.709509 9.806856 8.805614 30 C 8.410361 9.390670 9.480480 8.602038 7.547410 31 C 12.054554 13.017411 13.101544 12.237929 11.237419 32 H 4.603955 4.629649 4.784968 4.805955 4.743551 33 H 4.009740 5.074329 6.003120 5.959993 5.089247 34 H 1.082678 2.134375 3.402069 3.839997 3.395688 35 H 3.404398 2.148744 1.087652 2.172912 3.400583 36 H 3.996512 4.947064 4.965788 3.994445 2.743725 37 H 7.514985 8.795723 9.493965 9.024181 7.820778 38 H 9.221965 10.426332 10.945296 10.334648 9.156162 39 H 11.318066 12.438005 12.801281 12.091734 10.972164 40 H 10.167279 11.010458 10.904469 9.940961 9.020696 41 H 7.738267 8.647035 8.625837 7.684093 6.668714 42 H 4.047161 4.998604 5.094220 4.180252 2.956585 43 H 4.357187 5.580359 6.077413 5.437550 4.173973 21 22 23 24 25 21 C 0.000000 22 C 1.382009 0.000000 23 C 3.803124 2.437833 0.000000 24 C 3.536330 2.228507 1.398494 0.000000 25 C 4.809635 3.603255 2.541951 1.465771 0.000000 26 C 6.029014 4.730756 3.004465 2.503516 1.402760 27 C 7.228266 5.987644 4.388430 3.772500 2.423549 28 C 7.428719 6.336719 5.208758 4.266444 2.800820 29 C 6.481787 5.549742 4.961307 3.755442 2.423050 30 C 5.115867 4.166414 3.789751 2.478833 1.403196 31 C 8.804685 7.746127 6.607869 5.691356 4.225743 32 H 6.513945 7.731176 9.791011 9.929094 11.259228 33 H 4.674949 5.299077 6.628952 7.238195 8.679914 34 H 3.913752 4.708838 6.421119 6.750939 8.131663 35 H 6.153603 7.331569 9.536258 9.303214 10.399472 36 H 1.084211 2.084424 4.468438 3.876250 4.930244 37 H 4.849647 3.500941 1.080939 2.232678 2.927181 38 H 6.205513 4.840958 2.690736 2.736912 2.164666 39 H 8.163374 6.877208 5.042066 4.649097 3.407429 40 H 6.965689 6.193137 5.909232 4.625214 3.407301 41 H 4.484335 3.774794 4.065829 2.667976 2.147161 42 H 2.682250 3.803764 5.951989 5.781164 6.969683 43 H 2.799402 3.428219 5.066637 5.289993 6.608175 26 27 28 29 30 26 C 0.000000 27 C 1.384477 0.000000 28 C 2.412257 1.403415 0.000000 29 C 2.789907 2.428754 1.403709 0.000000 30 C 2.416826 2.790806 2.412714 1.384071 0.000000 31 C 3.714147 2.449479 1.424924 2.451946 3.715799 32 H 12.402750 13.646616 13.861892 12.853540 11.529384 33 H 9.529426 10.881333 11.449504 10.759130 9.390897 34 H 9.141912 10.433525 10.824601 9.991563 8.637217 35 H 11.660001 12.731313 12.680975 11.535404 10.348298 36 H 6.260297 7.333803 7.327678 6.231714 4.931637 37 H 2.863808 4.195115 5.251418 5.291589 4.307837 38 H 1.084898 2.130724 3.389217 3.874743 3.406273 39 H 2.147700 1.084006 2.157250 3.409729 3.874788 40 H 3.874078 3.409582 2.157233 1.084197 2.147451 41 H 3.394634 3.874697 3.399822 2.147134 1.083990 42 H 8.157222 9.309930 9.442966 8.441610 7.156139 43 H 7.594332 8.852758 9.243617 8.456901 7.131894 31 32 33 34 35 31 C 0.000000 32 H 15.213521 0.000000 33 H 12.863732 4.160257 0.000000 34 H 12.213687 4.912864 3.531887 0.000000 35 H 13.915689 5.317333 6.944941 4.276698 0.000000 36 H 8.641703 6.688287 5.468057 4.528737 5.959542 37 H 6.577328 10.638392 7.236061 7.184583 10.485951 38 H 4.578169 12.406406 9.248726 9.039027 11.899530 39 H 2.669694 14.534857 11.596305 11.246535 13.701899 40 H 2.672944 13.192919 11.393428 10.512175 11.676504 41 H 4.596050 10.777180 8.964586 8.078208 9.473688 42 H 10.763467 4.597910 3.837689 4.493900 6.118997 43 H 10.617057 5.162563 2.774968 4.371411 7.147279 36 37 38 39 40 36 H 0.000000 37 H 5.546507 0.000000 38 H 6.610095 2.181003 0.000000 39 H 8.335371 4.636110 2.456047 0.000000 40 H 6.557641 6.318901 4.958883 4.302814 0.000000 41 H 4.119866 4.794899 4.297906 4.958698 2.482246 42 H 2.728883 6.910845 8.312760 10.233406 8.799568 43 H 3.418988 5.872011 7.527826 9.661556 9.012458 41 42 43 41 H 0.000000 42 H 6.439858 0.000000 43 H 6.646721 1.781636 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): 0.3476403 0.0569026 0.0542709 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 2810.4013357067 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= 0.044121 -0.020924 0.012321 Rot= 0.999999 0.000355 -0.000056 -0.001649 Ang= 0.19 deg. B after Tr= 0.018993 -0.014325 0.009066 Rot= 1.000000 0.000460 -0.000124 -0.000397 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1682 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1993 763. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60534616 A.U. after 19 cycles NFock= 19 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 -0.000570438 -0.000076864 -0.000123836 2 9 -0.000010456 0.000059606 0.000007558 3 9 0.000356349 -0.000592169 0.000515833 4 8 0.001212592 -0.000095139 -0.000351297 5 1 -0.001040652 -0.000050612 -0.000108936 6 7 -0.000269675 0.000471861 0.000121723 7 7 -0.000020425 -0.000524049 -0.000009487 8 7 0.000121118 0.000036080 0.000491962 9 7 -0.000166739 -0.000175806 0.000353035 10 7 0.000030803 0.000029713 -0.000113592 11 6 0.000155374 -0.000227437 -0.000228050 12 6 0.000330759 0.000384730 -0.000057865 13 6 -0.000436980 0.000218629 -0.000551760 14 6 -0.000307222 -0.000080381 -0.000149249 15 6 0.000246822 0.000577186 0.000545859 16 6 -0.000293377 0.000186489 0.000023632 17 6 0.000034451 0.000164123 -0.000016795 18 6 0.000208965 -0.000418820 0.000146540 19 6 -0.000131977 -0.000008334 -0.000040954 20 6 -0.000061720 -0.000522150 -0.000077937 21 6 0.000066626 -0.000122707 0.000089513 22 6 0.000462336 -0.000047559 -0.000141800 23 6 0.000578418 0.000333585 0.000026478 24 6 -0.000367327 0.000191710 -0.000147106 25 6 -0.000031917 -0.000060871 -0.000042146 26 6 -0.000051333 0.000541698 0.000019444 27 6 0.000035844 0.000357865 -0.000385635 28 6 -0.000012988 0.000101538 0.000016963 29 6 0.000086568 -0.000569115 -0.000015857 30 6 -0.000018427 -0.000288521 0.000183239 31 6 -0.000088228 -0.000047606 0.000279472 32 1 0.000068384 0.000189756 -0.000407588 33 1 -0.000103032 -0.000441350 0.000205681 34 1 0.000043980 -0.000307449 -0.000140357 35 1 -0.000172092 0.000164542 -0.000255353 36 1 -0.000033398 0.000553142 -0.000123769 37 1 -0.000012167 -0.000282585 0.000296743 38 1 0.000080852 -0.000421994 -0.000089663 39 1 -0.000049267 -0.000208892 0.000344035 40 1 -0.000067778 0.000369502 0.000107898 41 1 0.000047811 0.000186231 -0.000340978 42 1 0.000066765 0.000653574 -0.000131679 43 1 0.000082797 -0.000201151 0.000276076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212592 RMS 0.000301490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001756761 RMS 0.000295125 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= -5.41D-05 DEPred=-2.18D-04 R= 2.48D-01 Trust test= 2.48D-01 RLast= 1.31D-01 DXMaxT set to 1.70D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00996 0.01082 0.01157 0.01218 Eigenvalues --- 0.01389 0.01484 0.01568 0.01616 0.01678 Eigenvalues --- 0.01753 0.01765 0.01800 0.01829 0.01977 Eigenvalues --- 0.02014 0.02044 0.02051 0.02122 0.02128 Eigenvalues --- 0.02132 0.02170 0.02172 0.02172 0.02182 Eigenvalues --- 0.02192 0.02209 0.02213 0.02223 0.02262 Eigenvalues --- 0.02292 0.02319 0.02431 0.02447 0.02477 Eigenvalues --- 0.02521 0.03344 0.04427 0.05507 0.06332 Eigenvalues --- 0.07123 0.07603 0.09324 0.12691 0.14199 Eigenvalues --- 0.15981 0.15987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16120 Eigenvalues --- 0.16628 0.18015 0.19156 0.22003 0.22128 Eigenvalues --- 0.22271 0.22978 0.23476 0.23528 0.23641 Eigenvalues --- 0.23740 0.24089 0.24623 0.24851 0.24921 Eigenvalues --- 0.24976 0.24994 0.24999 0.25000 0.25278 Eigenvalues --- 0.26049 0.26411 0.26782 0.27743 0.34133 Eigenvalues --- 0.34247 0.34721 0.34846 0.34916 0.35039 Eigenvalues --- 0.35138 0.35164 0.35258 0.35307 0.35447 Eigenvalues --- 0.35591 0.35628 0.36260 0.36883 0.38892 Eigenvalues --- 0.39461 0.41316 0.41427 0.41733 0.42273 Eigenvalues --- 0.43713 0.44152 0.44626 0.45132 0.45232 Eigenvalues --- 0.45858 0.46661 0.46671 0.47789 0.48422 Eigenvalues --- 0.48666 0.49608 0.50842 0.51286 0.51650 Eigenvalues --- 0.53154 0.53677 0.54598 0.55705 0.56248 Eigenvalues --- 0.58570 0.62368 1.22440 RFO step: Lambda=-5.12498208D-05 EMin= 2.93290624D-03 Quartic linear search produced a step of -0.35102. Iteration 1 RMS(Cart)= 0.02456934 RMS(Int)= 0.00017846 Iteration 2 RMS(Cart)= 0.00039023 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38298 0.00008 0.00116 -0.00161 -0.00045 3.38253 R2 3.20474 0.00025 0.00123 -0.00137 -0.00014 3.20460 R3 2.54484 -0.00003 -0.00094 0.00136 0.00042 2.54526 R4 2.57971 0.00024 -0.00154 0.00260 0.00106 2.58077 R5 1.82470 0.00103 0.00089 -0.00004 0.00085 1.82555 R6 2.68158 0.00015 0.00150 -0.00223 -0.00072 2.68086 R7 2.57228 -0.00030 -0.00007 -0.00023 -0.00030 2.57197 R8 2.49544 0.00018 -0.00014 0.00014 -0.00000 2.49543 R9 2.57329 0.00006 0.00080 -0.00133 -0.00052 2.57277 R10 2.50315 0.00015 -0.00019 0.00041 0.00022 2.50337 R11 2.55473 -0.00005 0.00019 -0.00019 -0.00000 2.55473 R12 2.72447 -0.00002 -0.00037 0.00044 0.00008 2.72455 R13 2.53589 0.00023 -0.00061 0.00117 0.00057 2.53646 R14 2.54346 -0.00027 0.00034 -0.00079 -0.00045 2.54301 R15 2.20837 -0.00010 -0.00004 0.00000 -0.00003 2.20834 R16 2.04193 0.00045 0.00046 0.00010 0.00056 2.04249 R17 2.04037 0.00049 0.00046 0.00022 0.00068 2.04105 R18 2.92821 0.00010 -0.00034 0.00073 0.00039 2.92860 R19 2.05613 0.00061 0.00058 0.00013 0.00071 2.05684 R20 2.06536 0.00033 0.00042 0.00010 0.00052 2.06588 R21 2.95585 -0.00095 -0.00067 -0.00081 -0.00148 2.95437 R22 2.78792 0.00031 -0.00001 0.00045 0.00044 2.78836 R23 2.63769 0.00019 -0.00017 0.00055 0.00039 2.63808 R24 2.63726 -0.00129 -0.00012 -0.00134 -0.00146 2.63580 R25 2.62406 0.00008 0.00016 -0.00014 0.00003 2.62408 R26 2.04597 0.00030 0.00036 0.00005 0.00042 2.04638 R27 2.64167 -0.00008 0.00065 -0.00118 -0.00052 2.64115 R28 2.59576 0.00013 -0.00118 0.00191 0.00072 2.59649 R29 2.05536 0.00035 0.00026 0.00029 0.00056 2.05592 R30 2.58223 0.00007 -0.00062 0.00099 0.00037 2.58260 R31 2.61162 0.00026 0.00029 -0.00015 0.00015 2.61176 R32 2.04886 0.00054 0.00039 0.00038 0.00077 2.04963 R33 2.64277 -0.00001 -0.00075 0.00111 0.00036 2.64313 R34 2.04268 0.00040 0.00034 0.00028 0.00061 2.04329 R35 2.76991 -0.00003 0.00000 -0.00006 -0.00006 2.76985 R36 2.65083 -0.00009 -0.00008 0.00001 -0.00007 2.65076 R37 2.65166 -0.00012 0.00015 -0.00045 -0.00030 2.65136 R38 2.61628 0.00010 -0.00019 0.00046 0.00027 2.61656 R39 2.05016 0.00044 0.00047 0.00015 0.00062 2.05078 R40 2.65207 -0.00008 0.00009 -0.00028 -0.00019 2.65188 R41 2.04847 0.00040 0.00041 0.00018 0.00059 2.04906 R42 2.65263 -0.00007 -0.00002 -0.00007 -0.00009 2.65254 R43 2.69272 0.00016 -0.00006 0.00035 0.00030 2.69301 R44 2.61552 0.00014 -0.00015 0.00046 0.00031 2.61582 R45 2.04884 0.00039 0.00043 0.00012 0.00054 2.04938 R46 2.04845 0.00038 0.00030 0.00032 0.00062 2.04907 A1 1.54811 0.00004 -0.00043 0.00078 0.00035 1.54846 A2 1.88962 -0.00023 -0.00122 0.00087 -0.00035 1.88927 A3 1.78131 0.00030 0.00108 -0.00144 -0.00035 1.78095 A4 1.77273 0.00041 0.00128 -0.00152 -0.00024 1.77249 A5 1.91603 -0.00029 -0.00099 0.00110 0.00012 1.91615 A6 2.10079 0.00035 -0.00001 0.00044 0.00043 2.10122 A7 2.25733 -0.00005 0.00074 -0.00123 -0.00049 2.25684 A8 1.95497 0.00025 0.00016 0.00030 0.00046 1.95543 A9 2.02442 -0.00041 -0.00134 0.00169 0.00035 2.02477 A10 2.14562 0.00018 0.00055 -0.00076 -0.00021 2.14541 A11 2.11309 0.00024 0.00079 -0.00092 -0.00013 2.11296 A12 1.93010 -0.00001 -0.00003 0.00018 0.00015 1.93025 A13 2.21801 -0.00003 -0.00002 -0.00028 -0.00030 2.21772 A14 2.13506 0.00003 0.00005 0.00011 0.00016 2.13521 A15 1.94723 0.00036 0.00065 -0.00023 0.00042 1.94765 A16 1.88084 -0.00007 0.00021 -0.00030 -0.00009 1.88075 A17 1.91384 -0.00016 -0.00014 -0.00061 -0.00075 1.91309 A18 1.92593 -0.00009 0.00008 -0.00005 0.00003 1.92596 A19 1.88403 -0.00017 -0.00072 0.00045 -0.00027 1.88376 A20 1.91199 0.00013 -0.00008 0.00074 0.00066 1.91266 A21 1.81786 -0.00002 -0.00008 0.00128 0.00120 1.81906 A22 1.93696 0.00019 0.00036 0.00079 0.00115 1.93811 A23 1.95418 0.00044 0.00069 0.00171 0.00241 1.95659 A24 1.89924 -0.00011 -0.00062 -0.00064 -0.00126 1.89797 A25 1.94159 -0.00002 0.00086 -0.00202 -0.00117 1.94043 A26 1.91193 -0.00047 -0.00116 -0.00109 -0.00225 1.90968 A27 2.08728 0.00137 0.00110 0.00125 0.00235 2.08964 A28 2.11777 -0.00176 -0.00215 -0.00041 -0.00256 2.11521 A29 2.07143 0.00038 0.00096 -0.00081 0.00015 2.07157 A30 2.08382 -0.00034 0.00026 -0.00109 -0.00082 2.08300 A31 2.12169 0.00027 -0.00016 0.00100 0.00084 2.12253 A32 2.07597 0.00007 -0.00024 0.00015 -0.00009 2.07588 A33 2.06976 0.00007 0.00038 -0.00044 -0.00006 2.06970 A34 2.08799 -0.00007 0.00023 -0.00062 -0.00039 2.08761 A35 2.12449 -0.00000 -0.00059 0.00101 0.00043 2.12492 A36 2.04657 0.00003 -0.00114 0.00187 0.00073 2.04730 A37 2.07909 -0.00000 0.00071 -0.00112 -0.00041 2.07868 A38 2.15650 -0.00003 0.00041 -0.00074 -0.00033 2.15616 A39 2.13589 -0.00023 0.00292 -0.00480 -0.00188 2.13401 A40 2.06933 -0.00115 0.00012 -0.00248 -0.00235 2.06697 A41 2.11015 0.00098 0.00223 -0.00129 0.00094 2.11110 A42 2.10184 0.00017 -0.00242 0.00385 0.00143 2.10327 A43 2.23286 0.00084 0.00077 0.00071 0.00147 2.23433 A44 2.04562 -0.00059 -0.00006 -0.00147 -0.00153 2.04409 A45 2.00450 -0.00024 -0.00069 0.00077 0.00008 2.00458 A46 1.96563 -0.00023 -0.00002 -0.00049 -0.00051 1.96512 A47 2.18387 0.00059 0.00015 0.00097 0.00112 2.18499 A48 2.13221 -0.00034 -0.00011 -0.00033 -0.00045 2.13176 A49 1.95062 -0.00003 0.00003 -0.00013 -0.00010 1.95052 A50 2.09885 0.00009 0.00015 0.00006 0.00021 2.09906 A51 2.23371 -0.00006 -0.00020 0.00006 -0.00014 2.23357 A52 2.00531 -0.00003 0.00021 -0.00045 -0.00023 2.00507 A53 2.09448 -0.00011 -0.00049 0.00050 0.00001 2.09449 A54 2.18337 0.00013 0.00029 -0.00005 0.00024 2.18360 A55 2.12135 0.00018 0.00019 0.00024 0.00043 2.12178 A56 2.08611 -0.00011 0.00008 -0.00042 -0.00034 2.08576 A57 2.07572 -0.00007 -0.00026 0.00018 -0.00009 2.07564 A58 2.10842 0.00004 0.00016 -0.00011 0.00005 2.10847 A59 2.10169 -0.00006 -0.00022 0.00012 -0.00010 2.10159 A60 2.07307 0.00001 0.00006 -0.00001 0.00005 2.07312 A61 2.09132 0.00008 0.00021 -0.00010 0.00011 2.09143 A62 2.10210 0.00002 0.00002 0.00014 0.00016 2.10227 A63 2.08976 -0.00010 -0.00023 -0.00005 -0.00028 2.08949 A64 2.09114 -0.00016 -0.00043 0.00018 -0.00025 2.09089 A65 2.09446 0.00005 0.00016 -0.00009 0.00007 2.09453 A66 2.09759 0.00011 0.00027 -0.00010 0.00017 2.09776 A67 2.09211 0.00011 0.00030 -0.00011 0.00019 2.09230 A68 2.08904 -0.00011 -0.00028 0.00003 -0.00026 2.08879 A69 2.10203 -0.00000 -0.00002 0.00009 0.00007 2.10210 A70 2.10766 0.00000 0.00002 -0.00004 -0.00001 2.10764 A71 2.07374 -0.00008 -0.00037 0.00022 -0.00015 2.07359 A72 2.10179 0.00008 0.00034 -0.00018 0.00016 2.10195 A73 3.13882 0.00014 0.00079 0.00276 0.00355 3.14237 A74 3.14131 0.00002 0.00020 0.00033 0.00053 3.14184 D1 -0.00676 -0.00030 -0.00436 -0.00238 -0.00674 -0.01350 D2 3.07738 -0.00017 -0.00401 0.00042 -0.00360 3.07379 D3 -0.00267 0.00032 0.00464 0.00250 0.00714 0.00447 D4 3.13624 0.00008 0.00136 0.00041 0.00177 3.13801 D5 -2.99031 0.00016 0.00069 0.00219 0.00288 -2.98743 D6 -0.94939 0.00011 0.00009 0.00253 0.00262 -0.94677 D7 1.19305 -0.00004 -0.00065 0.00292 0.00227 1.19532 D8 0.00573 -0.00011 -0.00099 -0.00046 -0.00145 0.00428 D9 3.13635 -0.00003 -0.00052 0.00034 -0.00017 3.13618 D10 -0.01515 0.00012 0.00086 0.00087 0.00173 -0.01343 D11 3.13311 -0.00003 -0.00007 -0.00083 -0.00091 3.13220 D12 -0.01494 0.00003 -0.00008 0.00066 0.00058 -0.01437 D13 -3.02556 0.00005 0.00170 -0.00146 0.00024 -3.02532 D14 0.00570 0.00005 0.00068 -0.00012 0.00056 0.00626 D15 -3.12515 -0.00003 0.00022 -0.00091 -0.00069 -3.12584 D16 0.02008 -0.00011 -0.00054 -0.00100 -0.00154 0.01854 D17 -3.12781 0.00003 0.00034 0.00061 0.00094 -3.12687 D18 3.01546 -0.00009 -0.00263 0.00156 -0.00107 3.01439 D19 -0.13243 0.00005 -0.00175 0.00317 0.00142 -0.13102 D20 1.71582 0.00004 -0.00175 0.00270 0.00095 1.71677 D21 -0.40095 -0.00002 -0.00238 0.00309 0.00071 -0.40024 D22 -2.48102 -0.00005 -0.00233 0.00272 0.00039 -2.48063 D23 -1.26620 0.00007 0.00059 -0.00012 0.00047 -1.26574 D24 2.90021 0.00001 -0.00004 0.00027 0.00023 2.90044 D25 0.82015 -0.00001 0.00001 -0.00010 -0.00009 0.82005 D26 0.01462 0.00019 0.00280 0.00158 0.00438 0.01899 D27 -3.07147 0.00003 0.00246 -0.00117 0.00129 -3.07019 D28 -0.01711 0.00006 0.00082 0.00036 0.00118 -0.01593 D29 3.13261 -0.00001 -0.00042 -0.00026 -0.00068 3.13193 D30 1.21067 -0.00033 -0.01121 -0.02079 -0.03200 1.17867 D31 -0.85628 -0.00049 -0.01129 -0.02208 -0.03337 -0.88964 D32 -2.96425 0.00017 -0.00998 -0.01903 -0.02901 -2.99326 D33 -2.98216 -0.00024 -0.01047 -0.02135 -0.03181 -3.01397 D34 1.23408 -0.00040 -0.01055 -0.02263 -0.03318 1.20090 D35 -0.87389 0.00026 -0.00924 -0.01959 -0.02883 -0.90272 D36 -0.89323 -0.00024 -0.01096 -0.02019 -0.03116 -0.92439 D37 -2.96018 -0.00040 -0.01104 -0.02148 -0.03252 -2.99270 D38 1.21503 0.00027 -0.00973 -0.01844 -0.02817 1.18686 D39 -0.09666 0.00013 0.01195 -0.00602 0.00593 -0.09073 D40 -3.11242 0.00014 0.01273 -0.00622 0.00651 -3.10591 D41 1.89372 0.00015 0.01169 -0.00441 0.00727 1.90100 D42 -1.12204 0.00016 0.01247 -0.00462 0.00786 -1.11418 D43 -2.26335 -0.00023 0.01163 -0.00798 0.00366 -2.25969 D44 1.00408 -0.00022 0.01242 -0.00818 0.00424 1.00832 D45 0.21614 -0.00000 0.00158 -0.00208 -0.00050 0.21564 D46 -2.94828 0.00003 0.00219 -0.00181 0.00038 -2.94790 D47 -1.80996 -0.00024 0.00069 -0.00347 -0.00277 -1.81273 D48 1.30880 -0.00021 0.00130 -0.00320 -0.00189 1.30691 D49 2.37273 0.00021 0.00169 -0.00066 0.00102 2.37375 D50 -0.79169 0.00024 0.00230 -0.00039 0.00190 -0.78979 D51 -3.03776 0.00017 0.00105 0.00039 0.00144 -3.03632 D52 0.04064 0.00007 -0.00152 0.00164 0.00011 0.04076 D53 -0.01866 0.00000 0.00005 0.00061 0.00066 -0.01799 D54 3.05974 -0.00010 -0.00251 0.00186 -0.00066 3.05909 D55 -0.00752 0.00005 0.00045 -0.00171 -0.00126 -0.00878 D56 3.06904 0.00005 -0.00057 -0.00027 -0.00084 3.06820 D57 -3.02439 -0.00001 0.00122 -0.00206 -0.00084 -3.02523 D58 0.05217 -0.00001 0.00020 -0.00062 -0.00042 0.05175 D59 -3.13563 -0.00002 -0.00087 0.00113 0.00026 -3.13537 D60 -0.04100 0.00001 -0.00028 0.00005 -0.00023 -0.04123 D61 0.06749 0.00008 0.00163 -0.00012 0.00151 0.06900 D62 -3.12107 0.00011 0.00222 -0.00119 0.00102 -3.12004 D63 -3.12325 0.00001 0.00071 -0.00159 -0.00087 -3.12412 D64 0.06538 0.00001 0.00123 -0.00181 -0.00059 0.06479 D65 0.06579 -0.00002 0.00012 -0.00050 -0.00039 0.06540 D66 -3.02877 -0.00002 0.00063 -0.00073 -0.00010 -3.02887 D67 -0.03176 0.00001 0.00017 0.00047 0.00064 -0.03112 D68 3.06053 0.00001 -0.00036 0.00070 0.00033 3.06086 D69 3.04826 -0.00007 -0.00146 0.00152 0.00007 3.04833 D70 -0.02676 0.00001 -0.00032 0.00009 -0.00024 -0.02700 D71 0.03835 -0.00007 -0.00030 -0.00065 -0.00095 0.03740 D72 3.11729 0.00008 0.00008 0.00240 0.00248 3.11977 D73 -3.08087 -0.00009 -0.00090 -0.00089 -0.00179 -3.08266 D74 -0.00192 0.00005 -0.00053 0.00216 0.00164 -0.00029 D75 0.01184 -0.00030 -0.00424 -0.00223 -0.00647 0.00537 D76 -3.13835 -0.00022 -0.00294 -0.00157 -0.00451 3.14033 D77 -3.12681 -0.00003 -0.00065 0.00006 -0.00059 -3.12741 D78 0.00619 0.00005 0.00065 0.00072 0.00137 0.00755 D79 -3.11499 0.00006 0.00004 0.00190 0.00194 -3.11306 D80 0.02485 0.00005 0.00002 0.00190 0.00193 0.02678 D81 0.03560 -0.00003 -0.00133 0.00121 -0.00012 0.03548 D82 -3.10774 -0.00003 -0.00134 0.00121 -0.00013 -3.10787 D83 3.14087 0.00001 0.00010 0.00007 0.00016 3.14103 D84 0.00258 0.00001 0.00007 0.00010 0.00017 0.00275 D85 0.00101 0.00001 0.00011 0.00007 0.00018 0.00119 D86 -3.13728 0.00001 0.00008 0.00010 0.00018 -3.13709 D87 -3.14089 -0.00000 -0.00002 -0.00007 -0.00009 -3.14098 D88 0.00065 0.00000 -0.00010 0.00012 0.00002 0.00067 D89 -0.00100 -0.00000 -0.00003 -0.00007 -0.00010 -0.00110 D90 3.14054 -0.00000 -0.00011 0.00012 0.00001 3.14055 D91 -0.00045 -0.00001 -0.00009 0.00002 -0.00007 -0.00052 D92 -3.14076 -0.00000 -0.00004 -0.00003 -0.00007 -3.14083 D93 3.13789 -0.00001 -0.00006 -0.00001 -0.00008 3.13781 D94 -0.00242 -0.00000 -0.00001 -0.00006 -0.00008 -0.00250 D95 -0.00013 -0.00000 -0.00002 -0.00010 -0.00011 -0.00025 D96 -3.14076 -0.00000 -0.00001 -0.00008 -0.00009 -3.14086 D97 3.14019 -0.00001 -0.00006 -0.00005 -0.00011 3.14007 D98 -0.00044 -0.00000 -0.00006 -0.00004 -0.00009 -0.00054 D99 0.00015 0.00001 0.00009 0.00010 0.00019 0.00034 D100 -3.14113 0.00000 0.00007 -0.00008 -0.00001 -3.14115 D101 3.14077 0.00001 0.00009 0.00008 0.00017 3.14094 D102 -0.00051 -0.00000 0.00006 -0.00010 -0.00003 -0.00054 D103 0.00043 -0.00001 -0.00007 -0.00001 -0.00008 0.00035 D104 -3.14111 -0.00001 0.00001 -0.00020 -0.00019 -3.14130 D105 -3.14148 0.00000 -0.00005 0.00017 0.00012 -3.14136 D106 0.00017 0.00000 0.00004 -0.00002 0.00001 0.00018 Item Value Threshold Converged? Maximum Force 0.001757 0.000002 NO RMS Force 0.000295 0.000001 NO Maximum Displacement 0.151837 0.000006 NO RMS Displacement 0.024584 0.000004 NO Predicted change in Energy=-4.447126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.207542 5.356020 7.779177 2 9 0 0.039539 7.360913 1.080212 3 9 0 2.831105 10.181262 4.822008 4 8 0 2.578243 5.942788 5.053205 5 1 0 1.628265 5.767622 5.062624 6 7 0 4.930755 6.161459 1.643030 7 7 0 4.784672 8.212802 2.622481 8 7 0 4.644588 7.222129 3.545782 9 7 0 1.783100 7.732468 8.791076 10 7 0 0.051725 9.104778 16.071812 11 6 0 4.956755 7.515649 1.509260 12 6 0 4.721323 6.016604 2.938771 13 6 0 4.289135 7.538450 4.906771 14 6 0 2.772643 7.343985 5.160058 15 6 0 1.976280 8.107368 4.052257 16 6 0 1.296470 7.387623 3.068045 17 6 0 0.697628 8.070007 2.017348 18 6 0 0.714545 9.465512 1.942084 19 6 0 1.417577 10.140413 2.910658 20 6 0 2.050689 9.495305 3.935717 21 6 0 2.383467 7.858944 6.486920 22 6 0 2.104442 7.136928 7.631910 23 6 0 1.828614 5.508257 9.425075 24 6 0 1.638761 6.844558 9.791924 25 6 0 1.299336 7.308600 11.140201 26 6 0 1.174239 6.415349 12.214482 27 6 0 0.853584 6.871108 13.482016 28 6 0 0.650844 8.242456 13.700176 29 6 0 0.774619 9.144531 12.631903 30 6 0 1.095469 8.677787 11.368847 31 6 0 0.321556 8.715772 15.003402 32 1 0 5.116252 8.009335 0.561076 33 1 0 4.622407 5.088623 3.482488 34 1 0 1.273632 6.304967 3.070438 35 1 0 0.143160 9.960133 1.159463 36 1 0 2.321803 8.935815 6.600682 37 1 0 1.752721 4.629435 10.050410 38 1 0 1.330837 5.351830 12.065737 39 1 0 0.759031 6.175579 14.308480 40 1 0 0.617929 10.203942 12.802788 41 1 0 1.193613 9.366693 10.537268 42 1 0 4.574414 8.572246 5.092700 43 1 0 4.831690 6.879950 5.590240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320927 0.000000 3 F 5.693561 5.454195 0.000000 4 O 2.812941 4.923492 4.252300 0.000000 5 H 2.807959 4.574084 4.580932 0.966038 0.000000 6 N 6.761429 5.067489 5.538343 4.148665 4.770238 7 N 6.433842 5.061679 3.539658 3.991205 4.679328 8 N 5.229071 5.225397 3.697829 2.859863 3.676221 9 N 2.617555 7.914259 4.780001 4.219821 4.217339 10 N 9.352461 15.092690 11.637949 11.738448 11.611387 11 C 7.178721 4.938324 4.753754 4.548710 5.173089 12 C 5.494087 5.213493 4.946097 3.011490 3.760286 13 C 4.164943 5.721289 3.019518 2.344085 3.200055 14 C 3.336334 4.910732 2.857942 1.418648 1.950388 15 C 4.638246 3.625081 2.371556 2.459606 2.572230 16 C 5.210779 2.352035 3.638119 2.769720 2.590914 17 C 6.545551 1.346892 4.107948 4.156706 3.929475 18 C 7.293053 2.372297 3.645009 5.055891 4.924130 19 C 6.871458 3.602102 2.377602 4.853629 4.878181 20 C 5.650705 4.093197 1.365685 3.761312 3.917140 21 C 2.822322 5.913927 2.892313 2.401069 2.640564 22 C 1.789958 6.873044 4.206133 2.881002 2.950080 23 C 1.695801 8.733262 6.635524 4.456905 4.374744 24 C 2.567179 8.872320 6.103716 4.914395 4.850379 25 C 3.991728 10.138699 7.107607 6.368090 6.278515 26 C 4.675663 11.231813 8.460259 7.312895 7.195468 27 C 6.054012 12.438140 9.479633 8.653385 8.526662 28 C 6.768534 12.665477 9.345286 9.152784 9.038111 29 C 6.320999 11.711670 8.142384 8.422641 8.332239 30 C 5.015633 10.426177 6.937865 7.040325 6.965729 31 C 8.187448 13.991798 10.588025 10.573008 10.450748 32 H 8.222022 5.144217 5.300444 5.557997 6.120071 33 H 4.936052 5.651276 5.562198 2.715761 3.452934 34 H 4.893353 2.568854 4.529832 2.400947 2.093636 35 H 8.323469 2.602491 4.548426 6.101632 5.917546 36 H 3.770522 6.177753 2.230294 3.379150 3.589438 37 H 2.427609 9.532073 7.702070 5.232441 5.117515 38 H 4.375298 11.242137 8.834355 7.147088 7.021748 39 H 6.738076 13.300743 10.503911 9.435245 9.295582 40 H 7.160020 12.076264 8.282000 9.058494 8.978411 41 H 4.971982 9.736064 6.000758 6.611752 6.566122 42 H 4.812831 6.175150 2.387746 3.301561 4.067752 43 H 3.741652 6.598211 3.935884 2.498940 3.431848 6 7 8 9 10 6 N 0.000000 7 N 2.277866 0.000000 8 N 2.197130 1.361449 0.000000 9 N 7.966829 6.876898 5.996805 0.000000 10 N 15.513150 14.285689 13.473684 7.608548 0.000000 11 C 1.361029 1.324725 2.081112 7.946317 15.448384 12 C 1.320527 2.219761 1.351903 6.769551 14.276509 13 C 3.599970 2.432753 1.441768 4.626628 12.044384 14 C 4.292470 3.352969 2.474856 3.783439 11.382889 15 C 4.280170 3.153164 2.856577 4.757549 12.213453 16 C 4.091720 3.612064 3.386077 5.754026 13.175582 17 C 4.658544 4.134067 4.316654 6.868448 14.107300 18 C 5.364944 4.312558 4.801026 7.145205 14.149865 19 C 5.457231 3.890509 4.396972 6.364835 13.272304 20 C 4.966460 3.293033 3.470978 5.172399 12.305818 21 C 5.730044 4.563430 3.764106 2.384444 9.942800 22 C 6.693748 5.782345 4.812072 1.342235 8.906067 23 C 8.402986 7.894817 6.740411 2.313253 7.763466 24 C 8.815233 7.947942 6.942035 1.345703 6.860340 25 C 10.232272 9.247525 8.298999 2.435586 5.394773 26 C 11.221919 10.405410 9.372330 3.718229 4.834466 27 C 12.541472 11.626827 10.640661 4.859100 3.512735 28 C 12.962367 11.823906 10.959141 5.063729 2.593685 29 C 12.121366 10.822993 10.061306 4.214606 3.515271 30 C 10.753271 9.503965 8.712951 2.830436 4.836280 31 C 14.362060 13.170406 12.336799 6.457243 1.168604 32 H 2.149343 2.097792 3.122600 8.883663 16.353359 33 H 2.151665 3.244448 2.134560 6.575157 13.982550 34 H 3.928439 4.020933 3.525689 5.918025 13.355438 35 H 6.130646 5.170805 5.783946 8.117476 14.937139 36 H 6.251560 4.734402 4.202911 2.556574 9.740847 37 H 9.117622 8.786773 7.575957 3.348978 7.692812 38 H 11.056570 10.454149 9.331056 4.073743 5.636433 39 H 13.334808 12.526717 11.490365 5.823604 3.491393 40 H 12.628632 11.178777 10.526032 4.853828 3.495034 41 H 10.165983 8.767612 8.086362 2.463203 5.657180 42 H 4.223635 2.505073 2.054432 4.708996 11.886093 43 H 4.013292 3.253660 2.081322 4.501782 11.732914 11 12 13 14 15 11 C 0.000000 12 C 2.084722 0.000000 13 C 3.462559 2.525039 0.000000 14 C 4.257716 3.239353 1.549749 0.000000 15 C 3.962348 3.625797 2.530447 1.563384 0.000000 16 C 3.980439 3.691344 3.515638 2.560763 1.396011 17 C 4.325001 4.610380 4.640069 3.835286 2.403581 18 C 4.688886 5.379835 5.027985 4.369440 2.808801 19 C 4.623752 5.284064 4.358959 3.836145 2.397639 20 C 4.272231 4.497505 3.127758 2.578450 1.394808 21 C 5.613980 4.631322 2.496229 1.475535 2.480947 22 C 6.765054 5.488965 3.515748 2.568933 3.711077 23 C 8.744999 7.120275 5.530906 4.738297 5.970289 24 C 8.947736 7.559987 5.600955 4.794716 5.886628 25 C 10.304107 8.980128 6.917181 6.159058 7.164861 26 C 11.407010 9.938793 8.022879 7.292610 8.374253 27 C 12.672740 11.262752 9.261921 8.553443 9.576488 28 C 12.949423 11.718833 9.542367 8.845502 9.739475 29 C 11.994028 10.923241 8.637650 7.941192 8.725252 30 C 10.652303 9.554836 7.297672 6.568181 7.391461 31 C 14.318423 13.122453 10.911908 10.236261 11.092152 32 H 1.080841 3.127360 4.448698 5.204405 4.696529 33 H 3.145771 1.080075 2.853297 3.364896 4.054559 34 H 4.179524 3.462233 3.739901 2.773644 2.169408 35 H 5.410042 6.298963 6.090646 5.455563 3.893755 36 H 5.906135 5.262041 2.948281 2.193759 2.701885 37 H 9.568036 7.830213 6.430613 5.685470 6.937134 38 H 11.369636 9.759039 8.048829 7.330477 8.498556 39 H 13.536496 12.041400 10.134653 9.439991 10.507312 40 H 12.393390 11.474776 9.106575 8.439993 9.100139 41 H 9.954523 9.022470 6.680361 5.958109 6.652355 42 H 3.755479 3.345488 1.088433 2.181637 2.837064 43 H 4.132088 2.790669 1.093215 2.154080 3.467753 16 17 18 19 20 16 C 0.000000 17 C 1.388605 0.000000 18 C 2.433938 1.397636 0.000000 19 C 2.759944 2.367047 1.374002 0.000000 20 C 2.400839 2.746341 2.400155 1.366653 0.000000 21 C 3.618344 4.781598 5.101167 4.350598 3.049108 22 C 4.641608 5.862855 6.303034 5.637635 4.384823 23 C 6.650339 7.919350 8.537925 8.003964 6.788145 24 C 6.754453 7.926632 8.327279 7.633047 6.441375 25 C 8.072543 9.174326 9.465708 8.703938 7.566426 26 C 9.198781 10.341499 10.725530 10.024792 8.876500 27 C 10.436173 11.528239 11.828791 11.079713 9.972527 28 C 10.685962 11.684195 11.821703 10.981977 9.943533 29 C 9.737886 10.669082 10.694806 9.793252 8.796309 30 C 8.402871 9.379670 9.467285 8.589761 7.538713 31 C 12.048534 13.007538 13.088720 12.225601 11.229035 32 H 4.611091 4.652811 4.837630 4.872600 4.795205 33 H 4.064360 5.141904 6.066415 6.009868 5.122304 34 H 1.082899 2.134513 3.402177 3.841470 3.395701 35 H 3.404500 2.148482 1.087945 2.173321 3.400341 36 H 3.990956 4.939081 4.956450 3.985594 2.736525 37 H 7.521248 8.802320 9.497916 9.025478 7.820163 38 H 9.225188 10.428786 10.944887 10.332160 9.153349 39 H 11.318360 12.436421 12.796617 12.085691 10.967368 40 H 10.156638 10.994806 10.886208 9.924602 9.009990 41 H 7.727650 8.632290 8.609092 7.669027 6.658197 42 H 4.030815 4.973882 5.061906 4.145609 2.925719 43 H 4.372297 5.592161 6.078245 5.428347 4.160708 21 22 23 24 25 21 C 0.000000 22 C 1.382086 0.000000 23 C 3.803464 2.438050 0.000000 24 C 3.536470 2.228902 1.398686 0.000000 25 C 4.809495 3.603578 2.542248 1.465740 0.000000 26 C 6.029193 4.731377 3.005298 2.503755 1.402721 27 C 7.228258 5.988242 4.389398 3.772795 2.423673 28 C 7.428332 6.337113 5.209556 4.266677 2.801089 29 C 6.480890 5.549670 4.961566 3.755276 2.423045 30 C 5.114944 4.166170 3.789679 2.478423 1.403038 31 C 8.804322 7.746633 6.608866 5.691746 4.226169 32 H 6.527355 7.734907 9.779286 9.932684 11.268441 33 H 4.659844 5.268149 6.579947 7.196835 8.637804 34 H 3.913940 4.710565 6.428387 6.752988 8.131975 35 H 6.149453 7.328689 9.538358 9.298549 10.391463 36 H 1.084618 2.084867 4.468622 3.876072 4.929554 37 H 4.850363 3.501481 1.081264 2.233063 2.927648 38 H 6.206194 4.841887 2.691719 2.737385 2.164845 39 H 8.163902 6.878293 5.043508 4.649810 3.407881 40 H 6.964649 6.193084 5.909667 4.625242 3.407568 41 H 4.482675 3.773932 4.065430 2.667369 2.147197 42 H 2.693120 3.822104 5.974689 5.803936 6.992511 43 H 2.785006 3.416480 5.060234 5.277329 6.592673 26 27 28 29 30 26 C 0.000000 27 C 1.384622 0.000000 28 C 2.412375 1.403315 0.000000 29 C 2.789690 2.428452 1.403661 0.000000 30 C 2.416595 2.790713 2.412944 1.384235 0.000000 31 C 3.714443 2.449583 1.425081 2.452164 3.716231 32 H 12.404924 13.653446 13.879127 12.878017 11.550820 33 H 9.481444 10.833828 11.407064 10.722297 9.355001 34 H 9.145250 10.435416 10.822803 9.986678 8.632821 35 H 11.655130 12.723682 12.667977 11.518716 10.333577 36 H 6.259745 7.332901 7.326368 6.230005 4.930098 37 H 2.864845 4.196363 5.252509 5.292152 4.308063 38 H 1.085228 2.131154 3.389616 3.874854 3.406324 39 H 2.148189 1.084317 2.157248 3.409666 3.875007 40 H 3.874149 3.409497 2.157270 1.084485 2.147879 41 H 3.394680 3.874933 3.400367 2.147652 1.084319 42 H 8.181270 9.333759 9.465295 8.462006 7.176644 43 H 7.581120 8.837733 9.225343 8.436419 7.112233 31 32 33 34 35 31 C 0.000000 32 H 15.233809 0.000000 33 H 12.821271 4.160419 0.000000 34 H 12.211226 4.895661 3.586582 0.000000 35 H 13.900896 5.375438 7.013680 4.276684 0.000000 36 H 8.640319 6.718940 5.460476 4.525776 5.950006 37 H 6.578641 10.620005 7.182168 7.194229 10.490756 38 H 4.578714 12.399554 9.196515 9.045836 11.899321 39 H 2.669622 14.537508 11.545962 11.250562 13.696671 40 H 2.673048 13.225382 11.360912 10.504789 11.655551 41 H 4.596796 10.805273 8.934675 8.070570 9.455096 42 H 10.785612 4.598486 3.838061 4.486117 6.085441 43 H 10.598074 5.162264 2.774034 4.397702 7.148540 36 37 38 39 40 36 H 0.000000 37 H 5.547015 0.000000 38 H 6.610128 2.182060 0.000000 39 H 8.334945 4.637795 2.456709 0.000000 40 H 6.555719 6.319689 4.959281 4.302874 0.000000 41 H 4.117666 4.794918 4.298159 4.959245 2.482939 42 H 2.735041 6.934449 8.337573 10.258253 8.818258 43 H 3.398104 5.868388 7.518191 9.648337 8.990304 41 42 43 41 H 0.000000 42 H 6.457885 0.000000 43 H 6.625147 1.782583 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): 0.3449631 0.0570228 0.0542593 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 2809.3346065807 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.028433 0.015676 -0.009264 Rot= 0.999999 -0.000311 0.000032 0.001012 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1904 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1203 374. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60538550 A.U. after 19 cycles NFock= 19 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 0.000030498 -0.000093462 -0.000240850 2 9 0.000099089 0.000115714 0.000100724 3 9 0.000145202 -0.000065802 0.000255872 4 8 0.000567951 -0.000031895 0.000191792 5 1 -0.000556832 -0.000028987 -0.000007676 6 7 -0.000051896 0.000435333 0.000257224 7 7 -0.000051681 -0.000429454 -0.000251524 8 7 -0.000257857 -0.000002155 0.000666222 9 7 0.000021948 -0.000044816 0.000148447 10 7 0.000012074 -0.000098338 -0.000051093 11 6 0.000119996 0.000192744 -0.000536247 12 6 0.000093827 0.000029419 -0.000015496 13 6 -0.000086396 -0.000205050 -0.000184779 14 6 0.000014487 0.000153361 -0.000283403 15 6 0.000170774 -0.000067245 0.000076534 16 6 -0.000086956 0.000138730 0.000116243 17 6 -0.000115458 -0.000086992 -0.000049738 18 6 0.000151562 0.000001997 0.000144407 19 6 -0.000047717 -0.000222569 -0.000043330 20 6 -0.000115114 -0.000052657 -0.000215559 21 6 -0.000039201 -0.000031155 0.000125344 22 6 -0.000057797 0.000057848 -0.000068073 23 6 0.000002075 0.000194693 0.000064414 24 6 0.000005368 0.000034096 -0.000157064 25 6 0.000006486 -0.000102608 -0.000013290 26 6 -0.000049758 0.000293452 0.000084252 27 6 0.000046348 0.000114159 -0.000321979 28 6 -0.000024587 -0.000017644 0.000107676 29 6 0.000048813 -0.000307196 -0.000087937 30 6 -0.000055722 0.000005289 0.000188614 31 6 -0.000026046 0.000201981 0.000056451 32 1 0.000058997 0.000100865 -0.000226980 33 1 -0.000041953 -0.000163243 0.000090044 34 1 0.000051131 -0.000177736 -0.000094861 35 1 -0.000061937 0.000086355 -0.000114718 36 1 -0.000027142 0.000201375 -0.000025454 37 1 -0.000016904 -0.000119143 0.000131885 38 1 0.000044913 -0.000210734 -0.000048970 39 1 -0.000020778 -0.000104312 0.000155700 40 1 -0.000035019 0.000187100 0.000052497 41 1 0.000026600 0.000065725 -0.000141828 42 1 -0.000011910 0.000199708 0.000042715 43 1 0.000120520 -0.000146748 0.000123791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666222 RMS 0.000169981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561254 RMS 0.000126328 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -3.93D-05 DEPred=-4.45D-05 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 9.66D-02 DXNew= 2.8542D-01 2.8982D-01 Trust test= 8.85D-01 RLast= 9.66D-02 DXMaxT set to 2.85D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00443 0.00978 0.01082 0.01167 0.01214 Eigenvalues --- 0.01385 0.01483 0.01570 0.01581 0.01670 Eigenvalues --- 0.01753 0.01799 0.01808 0.01829 0.01998 Eigenvalues --- 0.02028 0.02044 0.02050 0.02122 0.02130 Eigenvalues --- 0.02134 0.02172 0.02172 0.02180 0.02186 Eigenvalues --- 0.02196 0.02209 0.02213 0.02231 0.02261 Eigenvalues --- 0.02292 0.02322 0.02426 0.02447 0.02478 Eigenvalues --- 0.02523 0.03308 0.04443 0.05495 0.06113 Eigenvalues --- 0.07090 0.07606 0.09329 0.12674 0.14270 Eigenvalues --- 0.15981 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16080 Eigenvalues --- 0.16727 0.17466 0.19264 0.22002 0.22123 Eigenvalues --- 0.22513 0.22972 0.23485 0.23543 0.23650 Eigenvalues --- 0.23749 0.24049 0.24822 0.24905 0.24957 Eigenvalues --- 0.24978 0.24998 0.24999 0.25031 0.25525 Eigenvalues --- 0.26374 0.26477 0.27506 0.28279 0.33724 Eigenvalues --- 0.34178 0.34636 0.34806 0.34842 0.35038 Eigenvalues --- 0.35138 0.35165 0.35219 0.35300 0.35431 Eigenvalues --- 0.35593 0.35641 0.36230 0.36277 0.36732 Eigenvalues --- 0.39417 0.40985 0.41417 0.41677 0.42274 Eigenvalues --- 0.43706 0.44069 0.44263 0.45147 0.45182 Eigenvalues --- 0.45756 0.46406 0.46670 0.46743 0.48400 Eigenvalues --- 0.48774 0.48882 0.50655 0.51249 0.51647 Eigenvalues --- 0.53210 0.53679 0.53887 0.54951 0.56257 Eigenvalues --- 0.58434 0.62249 1.22439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.26856605D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60052 0.39948 Iteration 1 RMS(Cart)= 0.01406467 RMS(Int)= 0.00004980 Iteration 2 RMS(Cart)= 0.00010353 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38253 0.00005 0.00018 -0.00036 -0.00018 3.38235 R2 3.20460 0.00019 0.00006 0.00007 0.00013 3.20473 R3 2.54526 -0.00018 -0.00017 0.00023 0.00007 2.54532 R4 2.58077 0.00022 -0.00042 0.00132 0.00090 2.58167 R5 1.82555 0.00055 -0.00034 0.00118 0.00085 1.82639 R6 2.68086 0.00004 0.00029 -0.00067 -0.00038 2.68047 R7 2.57197 -0.00013 0.00012 -0.00038 -0.00026 2.57171 R8 2.49543 0.00025 0.00000 0.00034 0.00035 2.49578 R9 2.57277 0.00040 0.00021 0.00007 0.00028 2.57304 R10 2.50337 0.00000 -0.00009 0.00020 0.00011 2.50348 R11 2.55473 -0.00004 0.00000 -0.00011 -0.00011 2.55462 R12 2.72455 -0.00005 -0.00003 0.00004 0.00001 2.72456 R13 2.53646 -0.00001 -0.00023 0.00049 0.00027 2.53673 R14 2.54301 -0.00017 0.00018 -0.00061 -0.00043 2.54258 R15 2.20834 -0.00008 0.00001 -0.00007 -0.00005 2.20829 R16 2.04249 0.00025 -0.00022 0.00083 0.00061 2.04310 R17 2.04105 0.00019 -0.00027 0.00078 0.00051 2.04155 R18 2.92860 -0.00011 -0.00016 0.00005 -0.00011 2.92849 R19 2.05684 0.00019 -0.00028 0.00082 0.00054 2.05738 R20 2.06588 0.00022 -0.00021 0.00075 0.00055 2.06642 R21 2.95437 -0.00037 0.00059 -0.00198 -0.00139 2.95298 R22 2.78836 0.00006 -0.00018 0.00047 0.00030 2.78865 R23 2.63808 0.00000 -0.00016 0.00031 0.00015 2.63823 R24 2.63580 -0.00026 0.00058 -0.00144 -0.00086 2.63494 R25 2.62408 0.00003 -0.00001 0.00006 0.00005 2.62413 R26 2.04638 0.00017 -0.00017 0.00058 0.00042 2.04680 R27 2.64115 0.00002 0.00021 -0.00043 -0.00022 2.64093 R28 2.59649 -0.00014 -0.00029 0.00052 0.00023 2.59672 R29 2.05592 0.00016 -0.00022 0.00066 0.00044 2.05636 R30 2.58260 -0.00011 -0.00015 0.00020 0.00005 2.58265 R31 2.61176 -0.00013 -0.00006 -0.00013 -0.00019 2.61157 R32 2.04963 0.00020 -0.00031 0.00086 0.00055 2.05018 R33 2.64313 -0.00003 -0.00014 0.00033 0.00019 2.64332 R34 2.04329 0.00017 -0.00025 0.00072 0.00047 2.04377 R35 2.76985 -0.00001 0.00002 -0.00006 -0.00004 2.76981 R36 2.65076 -0.00008 0.00003 -0.00016 -0.00013 2.65063 R37 2.65136 0.00003 0.00012 -0.00018 -0.00006 2.65130 R38 2.61656 -0.00006 -0.00011 0.00013 0.00002 2.61658 R39 2.05078 0.00022 -0.00025 0.00080 0.00055 2.05134 R40 2.65188 0.00002 0.00008 -0.00012 -0.00004 2.65184 R41 2.04906 0.00019 -0.00023 0.00072 0.00049 2.04955 R42 2.65254 -0.00004 0.00004 -0.00012 -0.00009 2.65245 R43 2.69301 0.00004 -0.00012 0.00029 0.00017 2.69318 R44 2.61582 -0.00003 -0.00012 0.00019 0.00007 2.61589 R45 2.04938 0.00019 -0.00022 0.00070 0.00048 2.04986 R46 2.04907 0.00015 -0.00025 0.00069 0.00044 2.04950 A1 1.54846 -0.00010 -0.00014 0.00009 -0.00005 1.54841 A2 1.88927 -0.00013 0.00014 -0.00062 -0.00048 1.88878 A3 1.78095 0.00046 0.00014 0.00099 0.00113 1.78209 A4 1.77249 0.00053 0.00010 0.00132 0.00142 1.77390 A5 1.91615 -0.00035 -0.00005 -0.00073 -0.00078 1.91537 A6 2.10122 0.00005 -0.00017 0.00047 0.00030 2.10152 A7 2.25684 0.00031 0.00020 0.00040 0.00059 2.25744 A8 1.95543 -0.00001 -0.00018 0.00022 0.00004 1.95547 A9 2.02477 -0.00056 -0.00014 -0.00143 -0.00157 2.02320 A10 2.14541 0.00026 0.00009 0.00063 0.00072 2.14612 A11 2.11296 0.00030 0.00005 0.00081 0.00086 2.11382 A12 1.93025 -0.00008 -0.00006 -0.00014 -0.00020 1.93005 A13 2.21772 0.00004 0.00012 -0.00007 0.00004 2.21776 A14 2.13521 0.00004 -0.00006 0.00022 0.00016 2.13537 A15 1.94765 -0.00003 -0.00017 0.00008 -0.00009 1.94756 A16 1.88075 -0.00005 0.00003 -0.00115 -0.00112 1.87964 A17 1.91309 0.00008 0.00030 0.00071 0.00100 1.91410 A18 1.92596 -0.00008 -0.00001 -0.00112 -0.00114 1.92482 A19 1.88376 0.00006 0.00011 0.00082 0.00093 1.88469 A20 1.91266 0.00001 -0.00026 0.00070 0.00043 1.91309 A21 1.81906 0.00009 -0.00048 0.00179 0.00131 1.82037 A22 1.93811 0.00012 -0.00046 0.00155 0.00109 1.93920 A23 1.95659 -0.00006 -0.00096 0.00178 0.00082 1.95741 A24 1.89797 -0.00018 0.00050 -0.00198 -0.00147 1.89650 A25 1.94043 0.00008 0.00047 -0.00098 -0.00052 1.93991 A26 1.90968 -0.00005 0.00090 -0.00209 -0.00119 1.90849 A27 2.08964 0.00036 -0.00094 0.00247 0.00153 2.09117 A28 2.11521 -0.00046 0.00102 -0.00279 -0.00177 2.11344 A29 2.07157 0.00009 -0.00006 0.00021 0.00015 2.07172 A30 2.08300 -0.00012 0.00033 -0.00098 -0.00065 2.08235 A31 2.12253 0.00011 -0.00034 0.00096 0.00062 2.12316 A32 2.07588 0.00001 0.00004 -0.00010 -0.00007 2.07581 A33 2.06970 0.00003 0.00002 -0.00004 -0.00002 2.06968 A34 2.08761 -0.00004 0.00015 -0.00045 -0.00030 2.08731 A35 2.12492 0.00001 -0.00017 0.00053 0.00036 2.12527 A36 2.04730 -0.00002 -0.00029 0.00068 0.00039 2.04769 A37 2.07868 0.00003 0.00016 -0.00029 -0.00012 2.07855 A38 2.15616 -0.00001 0.00013 -0.00038 -0.00025 2.15591 A39 2.13401 0.00002 0.00075 -0.00184 -0.00109 2.13292 A40 2.06697 -0.00028 0.00094 -0.00250 -0.00156 2.06541 A41 2.11110 0.00026 -0.00038 0.00104 0.00066 2.11176 A42 2.10327 0.00002 -0.00057 0.00147 0.00089 2.10416 A43 2.23433 -0.00005 -0.00059 0.00079 0.00020 2.23453 A44 2.04409 -0.00002 0.00061 -0.00118 -0.00056 2.04352 A45 2.00458 0.00007 -0.00003 0.00040 0.00037 2.00495 A46 1.96512 0.00006 0.00020 -0.00021 -0.00000 1.96512 A47 2.18499 -0.00004 -0.00045 0.00070 0.00025 2.18524 A48 2.13176 -0.00002 0.00018 -0.00041 -0.00023 2.13152 A49 1.95052 0.00000 0.00004 -0.00007 -0.00003 1.95049 A50 2.09906 0.00004 -0.00009 0.00029 0.00020 2.09926 A51 2.23357 -0.00004 0.00006 -0.00025 -0.00019 2.23338 A52 2.00507 0.00005 0.00009 -0.00009 0.00001 2.00508 A53 2.09449 -0.00007 -0.00000 -0.00008 -0.00009 2.09440 A54 2.18360 0.00002 -0.00009 0.00018 0.00008 2.18369 A55 2.12178 0.00004 -0.00017 0.00039 0.00022 2.12200 A56 2.08576 -0.00001 0.00014 -0.00027 -0.00014 2.08563 A57 2.07564 -0.00003 0.00003 -0.00011 -0.00008 2.07556 A58 2.10847 0.00001 -0.00002 0.00003 0.00001 2.10848 A59 2.10159 -0.00003 0.00004 -0.00014 -0.00010 2.10149 A60 2.07312 0.00002 -0.00002 0.00011 0.00009 2.07321 A61 2.09143 0.00006 -0.00005 0.00021 0.00017 2.09160 A62 2.10227 -0.00001 -0.00007 0.00011 0.00004 2.10231 A63 2.08949 -0.00005 0.00011 -0.00032 -0.00021 2.08927 A64 2.09089 -0.00009 0.00010 -0.00035 -0.00025 2.09064 A65 2.09453 0.00008 -0.00003 0.00025 0.00022 2.09475 A66 2.09776 0.00001 -0.00007 0.00010 0.00003 2.09779 A67 2.09230 0.00005 -0.00007 0.00023 0.00015 2.09245 A68 2.08879 -0.00005 0.00010 -0.00031 -0.00021 2.08858 A69 2.10210 0.00000 -0.00003 0.00008 0.00006 2.10216 A70 2.10764 0.00000 0.00001 -0.00001 -0.00000 2.10764 A71 2.07359 -0.00004 0.00006 -0.00023 -0.00017 2.07341 A72 2.10195 0.00004 -0.00007 0.00024 0.00018 2.10213 A73 3.14237 -0.00017 -0.00142 -0.00443 -0.00585 3.13652 A74 3.14184 -0.00001 -0.00021 -0.00007 -0.00028 3.14156 D1 -0.01350 -0.00001 0.00269 -0.00505 -0.00235 -0.01586 D2 3.07379 -0.00003 0.00144 -0.00349 -0.00205 3.07173 D3 0.00447 0.00002 -0.00285 0.00550 0.00265 0.00712 D4 3.13801 0.00000 -0.00071 0.00132 0.00061 3.13863 D5 -2.98743 0.00008 -0.00115 0.00313 0.00198 -2.98546 D6 -0.94677 -0.00002 -0.00105 0.00255 0.00151 -0.94526 D7 1.19532 -0.00003 -0.00091 0.00226 0.00135 1.19667 D8 0.00428 -0.00002 0.00058 -0.00161 -0.00103 0.00325 D9 3.13618 -0.00001 0.00007 -0.00044 -0.00037 3.13581 D10 -0.01343 0.00000 -0.00069 0.00130 0.00061 -0.01282 D11 3.13220 -0.00001 0.00036 -0.00064 -0.00027 3.13193 D12 -0.01437 -0.00002 -0.00023 -0.00029 -0.00052 -0.01488 D13 -3.02532 -0.00006 -0.00010 -0.00132 -0.00142 -3.02674 D14 0.00626 0.00002 -0.00022 0.00120 0.00098 0.00723 D15 -3.12584 0.00002 0.00028 0.00006 0.00033 -3.12550 D16 0.01854 0.00000 0.00062 -0.00070 -0.00009 0.01845 D17 -3.12687 0.00001 -0.00038 0.00113 0.00075 -3.12612 D18 3.01439 0.00002 0.00043 0.00045 0.00087 3.01526 D19 -0.13102 0.00003 -0.00057 0.00228 0.00171 -0.12931 D20 1.71677 -0.00011 -0.00038 -0.00128 -0.00166 1.71511 D21 -0.40024 0.00004 -0.00028 0.00082 0.00054 -0.39970 D22 -2.48063 0.00000 -0.00016 0.00026 0.00011 -2.48052 D23 -1.26574 -0.00010 -0.00019 -0.00245 -0.00264 -1.26837 D24 2.90044 0.00004 -0.00009 -0.00035 -0.00044 2.90000 D25 0.82005 0.00001 0.00004 -0.00091 -0.00087 0.81918 D26 0.01899 0.00000 -0.00175 0.00312 0.00137 0.02036 D27 -3.07019 0.00002 -0.00051 0.00158 0.00106 -3.06913 D28 -0.01593 0.00001 -0.00047 0.00117 0.00070 -0.01523 D29 3.13193 0.00001 0.00027 -0.00037 -0.00010 3.13183 D30 1.17867 0.00018 0.01278 0.00266 0.01544 1.19412 D31 -0.88964 0.00008 0.01333 0.00086 0.01419 -0.87545 D32 -2.99326 0.00021 0.01159 0.00535 0.01694 -2.97632 D33 -3.01397 0.00005 0.01271 0.00051 0.01322 -3.00075 D34 1.20090 -0.00005 0.01325 -0.00129 0.01197 1.21287 D35 -0.90272 0.00008 0.01152 0.00320 0.01472 -0.88800 D36 -0.92439 0.00006 0.01245 0.00121 0.01365 -0.91074 D37 -2.99270 -0.00004 0.01299 -0.00059 0.01240 -2.98030 D38 1.18686 0.00009 0.01125 0.00389 0.01515 1.20201 D39 -0.09073 -0.00005 -0.00237 0.00405 0.00168 -0.08905 D40 -3.10591 -0.00005 -0.00260 0.00512 0.00252 -3.10339 D41 1.90100 0.00002 -0.00291 0.00591 0.00301 1.90400 D42 -1.11418 0.00002 -0.00314 0.00699 0.00385 -1.11033 D43 -2.25969 -0.00002 -0.00146 0.00219 0.00073 -2.25896 D44 1.00832 -0.00002 -0.00169 0.00326 0.00157 1.00989 D45 0.21564 0.00000 0.00020 -0.00105 -0.00085 0.21479 D46 -2.94790 0.00002 -0.00015 0.00001 -0.00014 -2.94804 D47 -1.81273 -0.00012 0.00111 -0.00378 -0.00267 -1.81541 D48 1.30691 -0.00011 0.00076 -0.00272 -0.00196 1.30495 D49 2.37375 0.00008 -0.00041 0.00067 0.00026 2.37401 D50 -0.78979 0.00009 -0.00076 0.00173 0.00097 -0.78882 D51 -3.03632 0.00005 -0.00057 0.00180 0.00123 -3.03510 D52 0.04076 -0.00001 -0.00005 -0.00049 -0.00053 0.04022 D53 -0.01799 0.00001 -0.00027 0.00053 0.00027 -0.01773 D54 3.05909 -0.00006 0.00026 -0.00176 -0.00150 3.05759 D55 -0.00878 -0.00002 0.00050 -0.00171 -0.00121 -0.00999 D56 3.06820 0.00000 0.00034 -0.00154 -0.00120 3.06700 D57 -3.02523 -0.00004 0.00033 -0.00081 -0.00048 -3.02571 D58 0.05175 -0.00002 0.00017 -0.00064 -0.00047 0.05128 D59 -3.13537 -0.00003 -0.00010 -0.00065 -0.00075 -3.13612 D60 -0.04123 0.00001 0.00009 0.00022 0.00032 -0.04091 D61 0.06900 0.00003 -0.00060 0.00154 0.00093 0.06994 D62 -3.12004 0.00007 -0.00041 0.00241 0.00200 -3.11804 D63 -3.12412 0.00002 0.00035 0.00010 0.00045 -3.12367 D64 0.06479 0.00002 0.00023 -0.00011 0.00013 0.06492 D65 0.06540 -0.00002 0.00015 -0.00079 -0.00064 0.06477 D66 -3.02887 -0.00003 0.00004 -0.00100 -0.00096 -3.02983 D67 -0.03112 0.00001 -0.00025 0.00068 0.00042 -0.03070 D68 3.06086 0.00002 -0.00013 0.00090 0.00077 3.06163 D69 3.04833 0.00001 -0.00003 0.00008 0.00006 3.04838 D70 -0.02700 0.00001 0.00009 0.00003 0.00013 -0.02687 D71 0.03740 -0.00001 0.00038 -0.00067 -0.00029 0.03710 D72 3.11977 -0.00002 -0.00099 0.00104 0.00004 3.11982 D73 -3.08266 -0.00002 0.00072 -0.00170 -0.00098 -3.08364 D74 -0.00029 -0.00003 -0.00065 0.00001 -0.00064 -0.00093 D75 0.00537 -0.00002 0.00259 -0.00513 -0.00255 0.00282 D76 3.14033 -0.00001 0.00180 -0.00350 -0.00170 3.13863 D77 -3.12741 -0.00000 0.00024 -0.00056 -0.00032 -3.12773 D78 0.00755 0.00000 -0.00055 0.00107 0.00052 0.00808 D79 -3.11306 0.00002 -0.00077 0.00230 0.00153 -3.11153 D80 0.02678 0.00001 -0.00077 0.00222 0.00145 0.02823 D81 0.03548 0.00001 0.00005 0.00059 0.00064 0.03612 D82 -3.10787 0.00001 0.00005 0.00052 0.00057 -3.10730 D83 3.14103 0.00000 -0.00007 0.00010 0.00003 3.14106 D84 0.00275 0.00000 -0.00007 0.00024 0.00017 0.00292 D85 0.00119 0.00000 -0.00007 0.00017 0.00010 0.00129 D86 -3.13709 0.00001 -0.00007 0.00031 0.00024 -3.13685 D87 -3.14098 0.00000 0.00003 -0.00003 0.00001 -3.14097 D88 0.00067 -0.00000 -0.00001 -0.00004 -0.00004 0.00063 D89 -0.00110 -0.00000 0.00004 -0.00010 -0.00006 -0.00116 D90 3.14055 -0.00000 -0.00000 -0.00011 -0.00011 3.14044 D91 -0.00052 -0.00000 0.00003 -0.00010 -0.00007 -0.00059 D92 -3.14083 0.00000 0.00003 0.00001 0.00004 -3.14080 D93 3.13781 -0.00001 0.00003 -0.00023 -0.00020 3.13761 D94 -0.00250 -0.00000 0.00003 -0.00013 -0.00010 -0.00260 D95 -0.00025 0.00000 0.00005 -0.00005 -0.00001 -0.00026 D96 -3.14086 0.00000 0.00004 0.00000 0.00004 -3.14081 D97 3.14007 -0.00000 0.00005 -0.00016 -0.00011 3.13996 D98 -0.00054 -0.00000 0.00004 -0.00010 -0.00006 -0.00060 D99 0.00034 -0.00000 -0.00008 0.00012 0.00005 0.00038 D100 -3.14115 0.00000 0.00001 0.00003 0.00004 -3.14111 D101 3.14094 -0.00000 -0.00007 0.00006 -0.00000 3.14094 D102 -0.00054 0.00000 0.00001 -0.00003 -0.00002 -0.00056 D103 0.00035 0.00000 0.00003 -0.00004 -0.00001 0.00033 D104 -3.14130 0.00000 0.00008 -0.00004 0.00004 -3.14126 D105 -3.14136 -0.00000 -0.00005 0.00005 0.00000 -3.14136 D106 0.00018 0.00000 -0.00001 0.00006 0.00005 0.00023 Item Value Threshold Converged? Maximum Force 0.000561 0.000002 NO RMS Force 0.000126 0.000001 NO Maximum Displacement 0.090728 0.000006 NO RMS Displacement 0.014067 0.000004 NO Predicted change in Energy=-1.136412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200895 5.348116 7.784526 2 9 0 0.039793 7.359099 1.081729 3 9 0 2.844427 10.162759 4.825942 4 8 0 2.576816 5.929636 5.056390 5 1 0 1.626033 5.756307 5.064375 6 7 0 4.923645 6.194375 1.623805 7 7 0 4.780384 8.230427 2.632389 8 7 0 4.641364 7.227146 3.542360 9 7 0 1.782313 7.727527 8.791960 10 7 0 0.052382 9.113889 16.071281 11 6 0 4.950945 7.550098 1.508506 12 6 0 4.716500 6.030560 2.917841 13 6 0 4.289577 7.524617 4.908547 14 6 0 2.773140 7.330450 5.162044 15 6 0 1.979112 8.095106 4.054482 16 6 0 1.295778 7.378518 3.070292 17 6 0 0.700777 8.064460 2.019694 18 6 0 0.725258 9.459727 1.944273 19 6 0 1.431229 10.131479 2.913070 20 6 0 2.060309 9.482211 3.938020 21 6 0 2.384410 7.848330 6.488074 22 6 0 2.102905 7.128944 7.633989 23 6 0 1.825004 5.504746 9.430778 24 6 0 1.636393 6.842171 9.794532 25 6 0 1.297635 7.309803 11.141714 26 6 0 1.172605 6.419652 12.218481 27 6 0 0.852528 6.879055 13.484856 28 6 0 0.650361 8.251019 13.699498 29 6 0 0.774187 9.149959 12.628652 30 6 0 1.094413 8.679658 11.366720 31 6 0 0.321699 8.728188 15.001575 32 1 0 5.109534 8.057346 0.566985 33 1 0 4.617449 5.094534 3.448109 34 1 0 1.268467 6.295745 3.071459 35 1 0 0.157127 9.957289 1.160827 36 1 0 2.324817 8.925856 6.599508 37 1 0 1.747947 4.627355 10.058409 38 1 0 1.328981 5.355413 12.072541 39 1 0 0.758021 6.185743 14.313522 40 1 0 0.617942 10.210130 12.796826 41 1 0 1.192655 9.366277 10.532961 42 1 0 4.576421 8.555932 5.107083 43 1 0 4.832823 6.856345 5.582375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.324063 0.000000 3 F 5.687542 5.453954 0.000000 4 O 2.814642 4.927249 4.247829 0.000000 5 H 2.810037 4.576742 4.578007 0.966486 0.000000 6 N 6.788520 5.049995 5.506805 4.166574 4.785778 7 N 6.442515 5.063296 3.506211 4.003141 4.688897 8 N 5.242387 5.219825 3.673471 2.870223 3.684036 9 N 2.617581 7.913266 4.773650 4.221152 4.219600 10 N 9.352404 15.091922 11.634144 11.740531 11.614720 11 C 7.197217 4.933360 4.718983 4.566166 5.188153 12 C 5.520745 5.196914 4.921441 3.026851 3.772772 13 C 4.167853 5.721241 3.009166 2.345074 3.200885 14 C 3.336844 4.911311 2.853072 1.418445 1.950210 15 C 4.637712 3.624903 2.370466 2.459742 2.571873 16 C 5.212080 2.352075 3.637667 2.772166 2.591719 17 C 6.546920 1.346927 4.107690 4.159148 3.931125 18 C 7.293244 2.372020 3.645429 5.057181 4.925621 19 C 6.870519 3.602221 2.378484 4.854037 4.879363 20 C 5.648550 4.092492 1.366160 3.760096 3.916584 21 C 2.822329 5.913133 2.886326 2.401692 2.641707 22 C 1.789864 6.873246 4.199883 2.882178 2.952026 23 C 1.695869 8.736831 6.628787 4.458813 4.378167 24 C 2.567291 8.872952 6.096928 4.916004 4.853204 25 C 3.991842 10.138436 7.100767 6.369641 6.281341 26 C 4.676059 11.233569 8.453134 7.314880 7.199087 27 C 6.054389 12.438992 9.472442 8.655264 8.530145 28 C 6.768892 12.663981 9.338558 9.154418 9.041066 29 C 6.321001 11.708029 8.135966 8.423722 8.334315 30 C 5.015534 10.422913 6.931371 7.041335 6.967650 31 C 8.187921 13.989852 10.581382 10.574693 10.453770 32 H 8.239721 5.143422 5.263287 5.576430 6.136454 33 H 4.970770 5.628761 5.543369 2.729130 3.463933 34 H 4.896981 2.568927 4.529422 2.405362 2.095367 35 H 8.324353 2.602041 4.549381 6.103466 5.919765 36 H 3.770921 6.174297 2.223839 3.379652 3.590400 37 H 2.428003 9.537347 7.695562 5.234802 5.121501 38 H 4.375769 11.246097 8.827250 7.149349 7.025906 39 H 6.738789 13.303118 10.496852 9.437589 9.299708 40 H 7.160173 12.070879 8.276138 9.059479 8.980177 41 H 4.971525 9.730552 5.994397 6.612052 6.566973 42 H 4.806445 6.181980 2.379230 3.301276 4.067495 43 H 3.748503 6.594067 3.931703 2.494999 3.429564 6 7 8 9 10 6 N 0.000000 7 N 2.276680 0.000000 8 N 2.197078 1.361597 0.000000 9 N 7.975021 6.868890 5.998571 0.000000 10 N 15.523606 14.273694 13.475624 7.609414 0.000000 11 C 1.360891 1.324783 2.082474 7.944835 15.443956 12 C 1.320709 2.219229 1.351846 6.781919 14.292443 13 C 3.600155 2.433096 1.441773 4.626925 12.045175 14 C 4.293539 3.352334 2.474734 3.783609 11.383964 15 C 4.265120 3.144485 2.846614 4.755791 12.212849 16 C 4.081169 3.613861 3.382116 5.752913 13.175101 17 C 4.635360 4.128696 4.306719 6.866354 14.105631 18 C 5.328384 4.292870 4.782697 7.142038 14.147252 19 C 5.418484 3.861298 4.374485 6.361099 13.269334 20 C 4.936006 3.266565 3.450175 5.168842 12.303799 21 C 5.731003 4.555545 3.762571 2.384325 9.943735 22 C 6.704648 5.779115 4.816103 1.342377 8.906882 23 C 8.427692 7.898209 6.750705 2.313151 7.763014 24 C 8.830993 7.944068 6.947496 1.345473 6.860567 25 C 10.246108 9.240438 8.302863 2.435313 5.394999 26 C 11.241362 10.401353 9.378668 3.717974 4.833000 27 C 12.558953 11.620254 10.645641 4.858773 3.510600 28 C 12.973554 11.812638 10.961017 5.063526 2.593738 29 C 12.126836 10.808350 10.060466 4.214242 3.517669 30 C 10.759370 9.490876 8.712707 2.830044 4.838108 31 C 14.372294 13.157674 12.338000 6.457091 1.168576 32 H 2.149903 2.098616 3.124303 8.878591 16.342407 33 H 2.152090 3.244345 2.134828 6.597530 14.012122 34 H 3.932722 4.033527 3.530678 5.919305 13.357253 35 H 6.090449 5.149957 5.764873 8.114632 14.934656 36 H 6.242797 4.717146 4.195016 2.556785 9.742372 37 H 9.147849 8.793382 7.588786 3.349051 7.691461 38 H 11.081586 10.454394 9.340196 4.073653 5.634338 39 H 13.355950 12.522340 11.497078 5.823566 3.487361 40 H 12.629401 11.160687 10.522892 4.853662 3.499095 41 H 10.166332 8.751057 8.083191 2.462577 5.660116 42 H 4.222646 2.504329 2.053837 4.698043 11.874001 43 H 4.014565 3.254730 2.082261 4.512871 11.745905 11 12 13 14 15 11 C 0.000000 12 C 2.085710 0.000000 13 C 3.463861 2.525348 0.000000 14 C 4.259040 3.240804 1.549691 0.000000 15 C 3.951053 3.612146 2.528465 1.562650 0.000000 16 C 3.978551 3.679888 3.516157 2.561316 1.396092 17 C 4.311590 4.590146 4.638575 3.835077 2.403214 18 C 4.657576 5.351358 5.023539 4.368260 2.808437 19 C 4.585274 5.254576 4.352908 3.834628 2.397876 20 C 4.241624 4.473255 3.121495 2.576128 1.394351 21 C 5.610003 4.635676 2.495867 1.475691 2.479423 22 C 6.768327 5.502671 3.516550 2.569111 3.709673 23 C 8.758845 7.145318 5.532139 4.738591 5.969780 24 C 8.952409 7.578565 5.601603 4.794846 5.885191 25 C 10.305489 8.997621 6.917386 6.159058 7.163098 26 C 11.413033 9.960547 8.023191 7.292775 8.373081 27 C 12.675972 11.283263 9.261918 8.553461 9.574964 28 C 12.946297 11.734908 9.542137 8.845437 9.737363 29 C 11.985930 10.934914 8.637113 7.940823 8.722440 30 C 10.645803 9.566650 7.297341 6.567837 7.388722 31 C 14.313655 13.138040 10.911546 10.236190 11.089935 32 H 1.081163 3.128715 4.450313 5.205927 4.686534 33 H 3.146915 1.080342 2.854064 3.367250 4.041281 34 H 4.192477 3.461626 3.743277 2.775825 2.170035 35 H 5.375514 6.268508 6.086086 5.454681 3.893660 36 H 5.891312 5.259045 2.946710 2.193767 2.699410 37 H 9.586577 7.859325 6.432347 5.686135 6.937282 38 H 11.381304 9.784663 8.049433 7.330848 8.498109 39 H 13.542913 12.064625 10.134989 9.440371 10.506409 40 H 12.380503 11.483089 9.105923 8.439629 9.096961 41 H 9.943040 9.029648 6.679571 5.957287 6.648691 42 H 3.755226 3.345132 1.088718 2.180974 2.840131 43 H 4.134205 2.791987 1.093503 2.154936 3.465928 16 17 18 19 20 16 C 0.000000 17 C 1.388631 0.000000 18 C 2.434099 1.397518 0.000000 19 C 2.760771 2.367329 1.374123 0.000000 20 C 2.400621 2.745600 2.399562 1.366679 0.000000 21 C 3.617607 4.779931 5.098579 4.347640 3.045879 22 C 4.641237 5.861865 6.301058 5.635019 4.381765 23 C 6.651833 7.920869 8.538095 8.002638 6.785719 24 C 6.754191 7.925747 8.325162 7.629951 6.438031 25 C 8.071715 9.172622 9.462701 8.700016 7.562687 26 C 9.199129 10.341338 10.723877 10.021737 8.873180 27 C 10.435951 11.527278 11.826290 11.075911 9.968813 28 C 10.684468 11.681403 11.817441 10.976926 9.939328 29 C 9.735108 10.664600 10.688981 9.787115 8.791564 30 C 8.400252 9.375516 9.461886 8.584021 7.534097 31 C 12.046823 13.004363 13.084003 12.220156 11.224685 32 H 4.612167 4.641934 4.804734 4.830742 4.763601 33 H 4.048807 5.118706 6.038674 5.984069 5.102028 34 H 1.083119 2.134674 3.402412 3.842452 3.395808 35 H 3.404797 2.148491 1.088177 2.173484 3.400088 36 H 3.988552 4.934998 4.951245 3.980182 2.731852 37 H 7.523772 8.805179 9.499311 9.025051 7.818335 38 H 9.226839 10.430402 10.944939 10.330400 9.150723 39 H 11.319104 12.436681 12.795248 12.082728 10.964200 40 H 10.152978 10.988964 10.878995 9.917472 9.004928 41 H 7.723552 8.626261 8.601905 7.661931 6.652782 42 H 4.037009 4.979370 5.064748 4.145874 2.924982 43 H 4.369659 5.588027 6.073342 5.424255 4.157633 21 22 23 24 25 21 C 0.000000 22 C 1.381986 0.000000 23 C 3.803266 2.437970 0.000000 24 C 3.536177 2.228859 1.398784 0.000000 25 C 4.809102 3.603513 2.542371 1.465721 0.000000 26 C 6.028861 4.731397 3.005655 2.503828 1.402651 27 C 7.227802 5.988199 4.389759 3.772837 2.423629 28 C 7.427902 6.337139 5.209969 4.266835 2.801270 29 C 6.480259 5.549473 4.961672 3.755200 2.423047 30 C 5.114331 4.165939 3.789683 2.478281 1.403007 31 C 8.803898 7.746715 6.609408 5.691992 4.226439 32 H 6.521447 7.735909 9.791360 9.934131 11.265624 33 H 4.670251 5.289930 6.615010 7.226203 8.667188 34 H 3.915241 4.712451 6.432445 6.755269 8.133768 35 H 6.147199 7.327170 9.539342 9.296937 10.388842 36 H 1.084910 2.085255 4.468769 3.876061 4.929338 37 H 4.850470 3.501679 1.081515 2.233268 2.927774 38 H 6.206033 4.842015 2.692072 2.737568 2.164962 39 H 8.163760 6.878553 5.044145 4.650130 3.408087 40 H 6.964113 6.193037 5.909985 4.625383 3.407826 41 H 4.481691 3.773361 4.065230 2.667075 2.147251 42 H 2.685655 3.813113 5.964425 5.792488 6.979975 43 H 2.792679 3.425768 5.067939 5.287687 6.603744 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.412480 1.403292 0.000000 29 C 2.789544 2.428214 1.403615 0.000000 30 C 2.416452 2.790552 2.413042 1.384269 0.000000 31 C 3.714699 2.449798 1.425170 2.452222 3.716398 32 H 12.407208 13.652174 13.870279 12.863625 11.538749 33 H 9.515373 10.867173 11.436441 10.747070 9.379195 34 H 9.148364 10.438012 10.824065 9.986531 8.632769 35 H 11.654089 12.721666 12.663843 11.512757 10.328170 36 H 6.259514 7.332465 7.325918 6.229387 4.929586 37 H 2.865181 4.196721 5.252921 5.292288 4.308126 38 H 1.085520 2.131461 3.389993 3.875001 3.406437 39 H 2.148438 1.084574 2.157309 3.409637 3.875102 40 H 3.874257 3.409469 2.157309 1.084739 2.148156 41 H 3.394699 3.875002 3.400712 2.147983 1.084550 42 H 8.168331 9.320213 9.451800 8.448897 7.163989 43 H 7.591166 8.848303 9.237197 8.448859 7.124523 31 32 33 34 35 31 C 0.000000 32 H 15.222705 0.000000 33 H 12.850661 4.161884 0.000000 34 H 12.212322 4.912170 3.577772 0.000000 35 H 13.896189 5.337487 6.983733 4.276973 0.000000 36 H 8.639808 6.700768 5.465026 4.525538 5.944913 37 H 6.579203 10.637303 7.221383 7.199368 10.493134 38 H 4.579243 12.408498 9.233792 9.050269 11.900252 39 H 2.669798 14.539801 11.582017 11.254183 13.695949 40 H 2.672981 13.205222 11.382614 10.503731 11.647864 41 H 4.597198 10.787767 8.953890 8.068949 9.447673 42 H 10.771875 4.598400 3.838640 4.493859 6.088259 43 H 10.610154 5.164602 2.775870 4.395863 7.143394 36 37 38 39 40 36 H 0.000000 37 H 5.547422 0.000000 38 H 6.610132 2.182277 0.000000 39 H 8.334811 4.638374 2.457119 0.000000 40 H 6.555115 6.320065 4.959682 4.302986 0.000000 41 H 4.116773 4.794886 4.298362 4.959571 2.483439 42 H 2.726517 6.924566 8.325070 10.244827 8.805571 43 H 3.406983 5.875350 7.526749 9.658501 9.003411 41 42 43 41 H 0.000000 42 H 6.445672 0.000000 43 H 6.637687 1.783324 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): 0.3461337 0.0569835 0.0542809 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 2810.0975653261 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= 0.001302 -0.002667 0.002575 Rot= 1.000000 0.000060 0.000015 -0.000034 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36771003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3230 3107. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3201 1061. Rare condition: small coef for last iteration: 0.000D+00 Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60538949 A.U. after 14 cycles NFock= 14 Conv=0.58D-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 0.000239756 -0.000071842 -0.000178228 2 9 0.000073487 0.000091010 0.000127207 3 9 -0.000055090 0.000122919 -0.000074562 4 8 0.000133370 -0.000125836 0.000035756 5 1 -0.000130730 0.000007627 -0.000027153 6 7 0.000063840 -0.000007895 0.000174221 7 7 0.000146996 0.000058963 -0.000049754 8 7 0.000036681 -0.000139838 0.000132501 9 7 0.000061631 0.000012661 -0.000034980 10 7 0.000000677 0.000137497 -0.000077917 11 6 -0.000147914 -0.000050076 0.000057084 12 6 -0.000012206 -0.000023216 -0.000204224 13 6 0.000030122 0.000083700 -0.000166183 14 6 0.000188327 0.000278709 -0.000038932 15 6 -0.000189836 -0.000248787 -0.000058638 16 6 0.000008417 0.000068326 0.000149972 17 6 -0.000064174 -0.000207390 -0.000152242 18 6 0.000125399 0.000229449 0.000082169 19 6 -0.000044829 -0.000282886 0.000019301 20 6 -0.000068570 0.000346502 -0.000051940 21 6 -0.000118743 -0.000028782 0.000150329 22 6 -0.000194852 0.000115271 0.000016183 23 6 -0.000229454 0.000069434 0.000124663 24 6 0.000147904 -0.000112377 -0.000068218 25 6 0.000021952 -0.000062336 -0.000006935 26 6 -0.000030677 0.000083535 0.000085890 27 6 0.000023799 -0.000050607 -0.000086818 28 6 -0.000024530 0.000250735 0.000011678 29 6 0.000028740 -0.000115509 -0.000116632 30 6 -0.000051884 0.000137646 0.000087533 31 6 0.000001312 -0.000320391 0.000110760 32 1 -0.000001011 0.000001490 0.000016440 33 1 0.000004679 -0.000033402 -0.000015010 34 1 0.000032659 -0.000047525 -0.000019597 35 1 -0.000009501 0.000005416 0.000005899 36 1 0.000005106 -0.000070734 0.000021584 37 1 -0.000016380 0.000010381 0.000011446 38 1 0.000006653 -0.000021159 -0.000006845 39 1 -0.000002996 -0.000006224 0.000015328 40 1 -0.000004665 0.000022858 0.000001871 41 1 0.000006738 -0.000021629 -0.000008362 42 1 0.000025936 -0.000053077 0.000035300 43 1 -0.000016139 -0.000032608 -0.000029946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346502 RMS 0.000108662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347066 RMS 0.000081464 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -3.99D-06 DEPred=-1.14D-05 R= 3.51D-01 Trust test= 3.51D-01 RLast= 4.51D-02 DXMaxT set to 2.85D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00487 0.00990 0.01056 0.01166 0.01205 Eigenvalues --- 0.01363 0.01478 0.01567 0.01636 0.01653 Eigenvalues --- 0.01753 0.01800 0.01829 0.01994 0.02004 Eigenvalues --- 0.02044 0.02049 0.02054 0.02122 0.02131 Eigenvalues --- 0.02148 0.02172 0.02173 0.02179 0.02192 Eigenvalues --- 0.02208 0.02210 0.02213 0.02251 0.02288 Eigenvalues --- 0.02297 0.02337 0.02440 0.02454 0.02475 Eigenvalues --- 0.02523 0.03349 0.04996 0.05498 0.06997 Eigenvalues --- 0.07130 0.07666 0.09331 0.12618 0.14258 Eigenvalues --- 0.15930 0.15980 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16017 Eigenvalues --- 0.16611 0.17325 0.19889 0.21997 0.22080 Eigenvalues --- 0.22525 0.22957 0.23485 0.23547 0.23651 Eigenvalues --- 0.23755 0.23959 0.24859 0.24873 0.24913 Eigenvalues --- 0.24971 0.24987 0.24999 0.25162 0.25529 Eigenvalues --- 0.26376 0.26519 0.27389 0.28555 0.33751 Eigenvalues --- 0.34167 0.34438 0.34835 0.34872 0.35030 Eigenvalues --- 0.35116 0.35139 0.35164 0.35297 0.35395 Eigenvalues --- 0.35593 0.35617 0.35815 0.36262 0.36965 Eigenvalues --- 0.39438 0.41074 0.41418 0.41680 0.42279 Eigenvalues --- 0.43775 0.43844 0.44203 0.45134 0.45195 Eigenvalues --- 0.46144 0.46168 0.46671 0.46820 0.48351 Eigenvalues --- 0.48775 0.49388 0.50599 0.51247 0.52267 Eigenvalues --- 0.53022 0.53325 0.53728 0.55031 0.56299 Eigenvalues --- 0.58521 0.62555 1.22423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.03439548D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56816 0.37356 0.05828 Iteration 1 RMS(Cart)= 0.00511972 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38235 0.00005 0.00010 0.00017 0.00028 3.38263 R2 3.20473 0.00014 -0.00005 0.00047 0.00042 3.20515 R3 2.54532 -0.00017 -0.00005 -0.00026 -0.00031 2.54501 R4 2.58167 -0.00002 -0.00045 0.00031 -0.00014 2.58153 R5 1.82639 0.00013 -0.00041 0.00079 0.00038 1.82677 R6 2.68047 0.00011 0.00021 0.00011 0.00032 2.68080 R7 2.57171 -0.00002 0.00013 -0.00020 -0.00007 2.57164 R8 2.49578 -0.00019 -0.00015 0.00002 -0.00013 2.49565 R9 2.57304 0.00002 -0.00009 0.00031 0.00022 2.57327 R10 2.50348 -0.00005 -0.00006 -0.00000 -0.00006 2.50341 R11 2.55462 0.00009 0.00005 0.00007 0.00011 2.55473 R12 2.72456 -0.00004 -0.00001 -0.00011 -0.00012 2.72444 R13 2.53673 -0.00009 -0.00015 -0.00001 -0.00015 2.53657 R14 2.54258 0.00000 0.00021 -0.00022 -0.00000 2.54257 R15 2.20829 -0.00003 0.00002 -0.00005 -0.00002 2.20826 R16 2.04310 -0.00001 -0.00030 0.00043 0.00013 2.04323 R17 2.04155 0.00002 -0.00026 0.00041 0.00016 2.04171 R18 2.92849 0.00010 0.00002 0.00006 0.00008 2.92858 R19 2.05738 -0.00004 -0.00027 0.00037 0.00009 2.05747 R20 2.06642 -0.00001 -0.00027 0.00040 0.00013 2.06656 R21 2.95298 0.00012 0.00069 -0.00065 0.00003 2.95301 R22 2.78865 0.00006 -0.00015 0.00028 0.00012 2.78878 R23 2.63823 -0.00009 -0.00009 -0.00002 -0.00011 2.63813 R24 2.63494 0.00035 0.00046 -0.00011 0.00035 2.63529 R25 2.62413 0.00001 -0.00002 0.00006 0.00004 2.62417 R26 2.04680 0.00004 -0.00020 0.00039 0.00018 2.04698 R27 2.64093 0.00008 0.00013 0.00003 0.00015 2.64108 R28 2.59672 -0.00021 -0.00014 -0.00026 -0.00040 2.59632 R29 2.05636 0.00000 -0.00022 0.00032 0.00010 2.05646 R30 2.58265 -0.00018 -0.00004 -0.00024 -0.00028 2.58237 R31 2.61157 -0.00012 0.00007 -0.00020 -0.00013 2.61145 R32 2.05018 -0.00007 -0.00028 0.00027 -0.00001 2.05017 R33 2.64332 -0.00008 -0.00010 -0.00009 -0.00019 2.64313 R34 2.04377 -0.00000 -0.00024 0.00035 0.00011 2.04388 R35 2.76981 0.00002 0.00002 0.00001 0.00003 2.76984 R36 2.65063 -0.00001 0.00006 -0.00011 -0.00005 2.65058 R37 2.65130 0.00006 0.00004 0.00005 0.00010 2.65140 R38 2.61658 -0.00009 -0.00002 -0.00011 -0.00013 2.61644 R39 2.05134 0.00002 -0.00028 0.00046 0.00018 2.05152 R40 2.65184 0.00002 0.00003 0.00001 0.00004 2.65188 R41 2.04955 0.00002 -0.00024 0.00039 0.00015 2.04970 R42 2.65245 0.00002 0.00004 -0.00004 0.00001 2.65245 R43 2.69318 -0.00003 -0.00009 0.00006 -0.00003 2.69315 R44 2.61589 -0.00008 -0.00005 -0.00006 -0.00011 2.61578 R45 2.04986 0.00002 -0.00024 0.00040 0.00016 2.05002 R46 2.04950 -0.00001 -0.00023 0.00031 0.00009 2.04959 A1 1.54841 -0.00007 -0.00000 -0.00021 -0.00021 1.54820 A2 1.88878 -0.00005 0.00023 -0.00067 -0.00044 1.88834 A3 1.78209 0.00002 -0.00047 0.00081 0.00035 1.78243 A4 1.77390 -0.00006 -0.00060 0.00091 0.00032 1.77422 A5 1.91537 -0.00001 0.00033 -0.00058 -0.00025 1.91512 A6 2.10152 0.00001 -0.00016 0.00015 -0.00001 2.10152 A7 2.25744 0.00000 -0.00023 0.00049 0.00026 2.25770 A8 1.95547 -0.00005 -0.00004 -0.00005 -0.00010 1.95538 A9 2.02320 0.00005 0.00066 -0.00101 -0.00035 2.02285 A10 2.14612 -0.00002 -0.00030 0.00047 0.00017 2.14630 A11 2.11382 -0.00004 -0.00036 0.00053 0.00017 2.11399 A12 1.93005 -0.00000 0.00008 -0.00013 -0.00005 1.92999 A13 2.21776 -0.00003 -0.00000 -0.00009 -0.00009 2.21767 A14 2.13537 0.00003 -0.00008 0.00022 0.00014 2.13552 A15 1.94756 0.00007 0.00002 0.00022 0.00024 1.94780 A16 1.87964 0.00005 0.00049 0.00006 0.00055 1.88019 A17 1.91410 -0.00010 -0.00039 -0.00022 -0.00061 1.91349 A18 1.92482 0.00003 0.00049 -0.00014 0.00035 1.92516 A19 1.88469 -0.00006 -0.00039 -0.00010 -0.00049 1.88420 A20 1.91309 0.00000 -0.00023 0.00019 -0.00004 1.91305 A21 1.82037 -0.00016 -0.00064 0.00001 -0.00062 1.81975 A22 1.93920 -0.00005 -0.00054 -0.00000 -0.00054 1.93866 A23 1.95741 -0.00004 -0.00049 -0.00038 -0.00087 1.95653 A24 1.89650 0.00023 0.00071 0.00025 0.00096 1.89746 A25 1.93991 0.00012 0.00029 0.00065 0.00094 1.94085 A26 1.90849 -0.00008 0.00064 -0.00048 0.00017 1.90866 A27 2.09117 -0.00029 -0.00080 0.00033 -0.00047 2.09070 A28 2.11344 0.00035 0.00091 -0.00045 0.00046 2.11390 A29 2.07172 -0.00006 -0.00007 0.00013 0.00006 2.07178 A30 2.08235 0.00004 0.00033 -0.00021 0.00012 2.08247 A31 2.12316 -0.00002 -0.00032 0.00025 -0.00007 2.12309 A32 2.07581 -0.00002 0.00004 -0.00015 -0.00011 2.07570 A33 2.06968 0.00002 0.00001 0.00008 0.00009 2.06977 A34 2.08731 0.00001 0.00015 -0.00013 0.00002 2.08733 A35 2.12527 -0.00003 -0.00018 0.00007 -0.00011 2.12516 A36 2.04769 -0.00002 -0.00021 -0.00003 -0.00024 2.04745 A37 2.07855 0.00002 0.00008 0.00009 0.00017 2.07872 A38 2.15591 0.00000 0.00013 -0.00008 0.00005 2.15596 A39 2.13292 0.00016 0.00058 0.00009 0.00067 2.13359 A40 2.06541 0.00024 0.00081 -0.00032 0.00049 2.06590 A41 2.11176 -0.00015 -0.00034 0.00032 -0.00002 2.11174 A42 2.10416 -0.00009 -0.00047 -0.00002 -0.00049 2.10368 A43 2.23453 -0.00025 -0.00017 -0.00044 -0.00061 2.23392 A44 2.04352 0.00015 0.00033 0.00012 0.00046 2.04398 A45 2.00495 0.00010 -0.00017 0.00033 0.00016 2.00512 A46 1.96512 0.00008 0.00003 0.00015 0.00018 1.96530 A47 2.18524 -0.00018 -0.00017 -0.00024 -0.00041 2.18483 A48 2.13152 0.00010 0.00013 0.00005 0.00018 2.13170 A49 1.95049 -0.00001 0.00002 -0.00001 0.00000 1.95050 A50 2.09926 0.00002 -0.00010 0.00021 0.00012 2.09938 A51 2.23338 -0.00001 0.00009 -0.00019 -0.00010 2.23328 A52 2.00508 0.00005 0.00001 0.00014 0.00015 2.00523 A53 2.09440 -0.00003 0.00004 -0.00019 -0.00015 2.09425 A54 2.18369 -0.00003 -0.00005 0.00004 -0.00001 2.18368 A55 2.12200 -0.00000 -0.00012 0.00016 0.00004 2.12204 A56 2.08563 0.00002 0.00008 -0.00004 0.00004 2.08567 A57 2.07556 -0.00002 0.00004 -0.00012 -0.00008 2.07548 A58 2.10848 0.00002 -0.00001 0.00008 0.00007 2.10855 A59 2.10149 -0.00002 0.00005 -0.00014 -0.00009 2.10140 A60 2.07321 -0.00001 -0.00004 0.00006 0.00002 2.07323 A61 2.09160 0.00001 -0.00008 0.00015 0.00007 2.09167 A62 2.10231 -0.00000 -0.00003 0.00004 0.00001 2.10232 A63 2.08927 -0.00001 0.00011 -0.00019 -0.00008 2.08920 A64 2.09064 -0.00003 0.00012 -0.00029 -0.00016 2.09048 A65 2.09475 -0.00007 -0.00010 0.00003 -0.00007 2.09468 A66 2.09779 0.00010 -0.00002 0.00026 0.00024 2.09803 A67 2.09245 0.00003 -0.00008 0.00021 0.00013 2.09258 A68 2.08858 -0.00001 0.00011 -0.00021 -0.00010 2.08848 A69 2.10216 -0.00001 -0.00003 -0.00000 -0.00003 2.10213 A70 2.10764 -0.00001 0.00000 -0.00003 -0.00003 2.10761 A71 2.07341 -0.00002 0.00008 -0.00023 -0.00014 2.07327 A72 2.10213 0.00003 -0.00009 0.00026 0.00017 2.10230 A73 3.13652 0.00034 0.00232 0.00619 0.00851 3.14503 A74 3.14156 0.00001 0.00009 0.00001 0.00010 3.14166 D1 -0.01586 0.00010 0.00141 0.00136 0.00277 -0.01309 D2 3.07173 0.00006 0.00110 0.00057 0.00167 3.07340 D3 0.00712 -0.00010 -0.00156 -0.00125 -0.00281 0.00430 D4 3.13863 -0.00003 -0.00037 -0.00055 -0.00092 3.13771 D5 -2.98546 -0.00003 -0.00102 0.00181 0.00079 -2.98467 D6 -0.94526 0.00013 -0.00080 0.00212 0.00131 -0.94395 D7 1.19667 -0.00004 -0.00072 0.00122 0.00051 1.19718 D8 0.00325 0.00006 0.00053 0.00055 0.00108 0.00433 D9 3.13581 -0.00000 0.00017 -0.00035 -0.00018 3.13563 D10 -0.01282 -0.00003 -0.00036 -0.00015 -0.00052 -0.01333 D11 3.13193 -0.00002 0.00017 -0.00060 -0.00043 3.13149 D12 -0.01488 0.00004 0.00019 0.00056 0.00075 -0.01414 D13 -3.02674 0.00004 0.00060 0.00012 0.00072 -3.02602 D14 0.00723 -0.00006 -0.00045 -0.00070 -0.00115 0.00608 D15 -3.12550 -0.00000 -0.00010 0.00019 0.00009 -3.12542 D16 0.01845 -0.00001 0.00013 -0.00028 -0.00015 0.01830 D17 -3.12612 -0.00001 -0.00038 0.00015 -0.00023 -3.12635 D18 3.01526 -0.00000 -0.00031 0.00017 -0.00015 3.01511 D19 -0.12931 -0.00001 -0.00082 0.00059 -0.00023 -0.12953 D20 1.71511 0.00009 0.00066 0.00027 0.00093 1.71604 D21 -0.39970 -0.00003 -0.00027 0.00027 -0.00001 -0.39971 D22 -2.48052 -0.00001 -0.00007 0.00013 0.00006 -2.48046 D23 -1.26837 0.00008 0.00111 -0.00017 0.00094 -1.26743 D24 2.90000 -0.00003 0.00018 -0.00017 0.00001 2.90001 D25 0.81918 -0.00001 0.00038 -0.00031 0.00007 0.81926 D26 0.02036 -0.00007 -0.00085 -0.00107 -0.00192 0.01845 D27 -3.06913 -0.00002 -0.00053 -0.00030 -0.00084 -3.06996 D28 -0.01523 -0.00001 -0.00037 0.00010 -0.00027 -0.01550 D29 3.13183 0.00002 0.00008 0.00056 0.00064 3.13247 D30 1.19412 -0.00010 -0.00480 0.00015 -0.00465 1.18946 D31 -0.87545 -0.00007 -0.00418 0.00003 -0.00416 -0.87961 D32 -2.97632 -0.00019 -0.00562 0.00005 -0.00558 -2.98190 D33 -3.00075 0.00003 -0.00386 0.00028 -0.00358 -3.00433 D34 1.21287 0.00006 -0.00324 0.00015 -0.00308 1.20978 D35 -0.88800 -0.00006 -0.00468 0.00018 -0.00450 -0.89250 D36 -0.91074 0.00002 -0.00408 0.00036 -0.00372 -0.91446 D37 -2.98030 0.00005 -0.00346 0.00023 -0.00323 -2.98353 D38 1.20201 -0.00007 -0.00490 0.00026 -0.00464 1.19737 D39 -0.08905 -0.00004 -0.00107 -0.00110 -0.00217 -0.09123 D40 -3.10339 -0.00007 -0.00147 -0.00121 -0.00268 -3.10606 D41 1.90400 -0.00013 -0.00172 -0.00094 -0.00266 1.90134 D42 -1.11033 -0.00016 -0.00212 -0.00105 -0.00317 -1.11350 D43 -2.25896 0.00010 -0.00053 -0.00028 -0.00081 -2.25977 D44 1.00989 0.00008 -0.00093 -0.00038 -0.00131 1.00858 D45 0.21479 -0.00002 0.00040 -0.00084 -0.00044 0.21435 D46 -2.94804 -0.00001 0.00004 0.00005 0.00009 -2.94795 D47 -1.81541 0.00014 0.00132 -0.00104 0.00028 -1.81513 D48 1.30495 0.00015 0.00096 -0.00015 0.00081 1.30576 D49 2.37401 -0.00017 -0.00017 -0.00145 -0.00162 2.37239 D50 -0.78882 -0.00016 -0.00053 -0.00056 -0.00109 -0.78991 D51 -3.03510 -0.00002 -0.00061 0.00068 0.00006 -3.03503 D52 0.04022 -0.00005 0.00022 -0.00131 -0.00108 0.03914 D53 -0.01773 0.00003 -0.00015 0.00074 0.00058 -0.01714 D54 3.05759 0.00001 0.00068 -0.00125 -0.00056 3.05703 D55 -0.00999 -0.00001 0.00060 -0.00016 0.00044 -0.00955 D56 3.06700 -0.00001 0.00057 -0.00048 0.00009 3.06709 D57 -3.02571 -0.00002 0.00026 -0.00028 -0.00002 -3.02573 D58 0.05128 -0.00001 0.00023 -0.00060 -0.00037 0.05090 D59 -3.13612 -0.00000 0.00031 -0.00061 -0.00030 -3.13642 D60 -0.04091 -0.00002 -0.00012 -0.00020 -0.00033 -0.04124 D61 0.06994 0.00002 -0.00049 0.00131 0.00081 0.07075 D62 -3.11804 0.00000 -0.00092 0.00171 0.00079 -3.11725 D63 -3.12367 -0.00002 -0.00014 -0.00006 -0.00020 -3.12387 D64 0.06492 0.00000 -0.00002 0.00027 0.00025 0.06517 D65 0.06477 -0.00000 0.00030 -0.00048 -0.00018 0.06459 D66 -3.02983 0.00002 0.00042 -0.00014 0.00028 -3.02955 D67 -0.03070 0.00002 -0.00022 0.00063 0.00041 -0.03028 D68 3.06163 -0.00000 -0.00035 0.00029 -0.00006 3.06157 D69 3.04838 0.00000 -0.00003 -0.00045 -0.00048 3.04790 D70 -0.02687 -0.00001 -0.00004 -0.00010 -0.00014 -0.02701 D71 0.03710 0.00004 0.00018 0.00070 0.00088 0.03798 D72 3.11982 -0.00001 -0.00016 -0.00015 -0.00032 3.11950 D73 -3.08364 0.00002 0.00053 -0.00017 0.00035 -3.08329 D74 -0.00093 -0.00002 0.00018 -0.00103 -0.00084 -0.00177 D75 0.00282 0.00009 0.00148 0.00096 0.00244 0.00526 D76 3.13863 0.00006 0.00100 0.00048 0.00147 3.14010 D77 -3.12773 0.00001 0.00017 0.00019 0.00036 -3.12737 D78 0.00808 -0.00002 -0.00031 -0.00030 -0.00061 0.00747 D79 -3.11153 -0.00001 -0.00077 0.00064 -0.00013 -3.11166 D80 0.02823 -0.00000 -0.00074 0.00073 -0.00001 0.02823 D81 0.03612 0.00002 -0.00027 0.00115 0.00088 0.03700 D82 -3.10730 0.00003 -0.00024 0.00124 0.00100 -3.10629 D83 3.14106 0.00000 -0.00002 0.00012 0.00009 3.14116 D84 0.00292 0.00000 -0.00008 0.00024 0.00015 0.00307 D85 0.00129 -0.00000 -0.00005 0.00002 -0.00003 0.00126 D86 -3.13685 -0.00000 -0.00011 0.00014 0.00003 -3.13683 D87 -3.14097 -0.00000 0.00000 -0.00012 -0.00011 -3.14109 D88 0.00063 -0.00001 0.00002 -0.00018 -0.00016 0.00046 D89 -0.00116 0.00000 0.00003 -0.00002 0.00001 -0.00115 D90 3.14044 -0.00000 0.00005 -0.00009 -0.00004 3.14040 D91 -0.00059 0.00000 0.00003 -0.00001 0.00003 -0.00056 D92 -3.14080 0.00000 -0.00001 0.00004 0.00003 -3.14077 D93 3.13761 0.00000 0.00009 -0.00012 -0.00003 3.13758 D94 -0.00260 -0.00000 0.00005 -0.00008 -0.00003 -0.00263 D95 -0.00026 -0.00000 0.00001 -0.00001 0.00000 -0.00026 D96 -3.14081 -0.00000 -0.00001 -0.00003 -0.00004 -3.14086 D97 3.13996 0.00000 0.00005 -0.00006 -0.00000 3.13996 D98 -0.00060 -0.00000 0.00003 -0.00008 -0.00005 -0.00064 D99 0.00038 -0.00000 -0.00003 0.00001 -0.00002 0.00036 D100 -3.14111 0.00000 -0.00001 0.00003 0.00002 -3.14109 D101 3.14094 0.00000 -0.00001 0.00003 0.00002 3.14096 D102 -0.00056 0.00000 0.00001 0.00006 0.00006 -0.00049 D103 0.00033 0.00000 0.00001 0.00001 0.00002 0.00035 D104 -3.14126 0.00000 -0.00001 0.00007 0.00007 -3.14120 D105 -3.14136 -0.00000 -0.00001 -0.00002 -0.00003 -3.14138 D106 0.00023 0.00000 -0.00002 0.00004 0.00002 0.00025 Item Value Threshold Converged? Maximum Force 0.000347 0.000002 NO RMS Force 0.000081 0.000001 NO Maximum Displacement 0.030622 0.000006 NO RMS Displacement 0.005120 0.000004 NO Predicted change in Energy=-5.168567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.204296 5.351768 7.781967 2 9 0 0.040794 7.358382 1.082317 3 9 0 2.838365 10.169878 4.825936 4 8 0 2.578093 5.934955 5.057163 5 1 0 1.627056 5.761913 5.065197 6 7 0 4.924775 6.183308 1.629037 7 7 0 4.782390 8.223912 2.627797 8 7 0 4.642626 7.225063 3.542692 9 7 0 1.784295 7.729949 8.792283 10 7 0 0.050470 9.115958 16.069119 11 6 0 4.951992 7.538403 1.506961 12 6 0 4.717396 6.025512 2.923711 13 6 0 4.290664 7.529360 4.907264 14 6 0 2.774288 7.336020 5.162019 15 6 0 1.978472 8.099337 4.054791 16 6 0 1.296677 7.381072 3.070836 17 6 0 0.699898 8.065363 2.020147 18 6 0 0.720825 9.460768 1.944713 19 6 0 1.424857 10.133947 2.913631 20 6 0 2.055915 9.486862 3.938548 21 6 0 2.385678 7.853367 6.488364 22 6 0 2.104490 7.132820 7.633546 23 6 0 1.824952 5.506176 9.427866 24 6 0 1.637681 6.843174 9.793495 25 6 0 1.298395 7.309145 11.141135 26 6 0 1.172426 6.417666 12.216660 27 6 0 0.851772 6.875430 13.483407 28 6 0 0.649873 8.247167 13.699886 29 6 0 0.774616 9.147419 12.630246 30 6 0 1.095439 8.678802 11.367900 31 6 0 0.320562 8.722469 15.002462 32 1 0 5.110892 8.041141 0.562997 33 1 0 4.617996 5.091844 3.458222 34 1 0 1.272769 6.298119 3.071630 35 1 0 0.151262 9.957075 1.161437 36 1 0 2.325436 8.930769 6.600578 37 1 0 1.746797 4.627972 10.054323 38 1 0 1.328611 5.353492 12.069348 39 1 0 0.756572 6.180983 14.311146 40 1 0 0.618597 10.207493 12.799790 41 1 0 1.194462 9.366445 10.535020 42 1 0 4.577794 8.561484 5.101409 43 1 0 4.833780 6.863814 5.584004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320693 0.000000 3 F 5.688088 5.453952 0.000000 4 O 2.811474 4.925793 4.249209 0.000000 5 H 2.807537 4.574743 4.577627 0.966685 0.000000 6 N 6.778718 5.053016 5.519602 4.161808 4.781184 7 N 6.439041 5.061659 3.521055 4.000009 4.685989 8 N 5.236997 5.219969 3.684292 2.867106 3.681371 9 N 2.617801 7.913371 4.774539 4.219389 4.217708 10 N 9.353341 15.089513 11.631521 11.737582 11.611268 11 C 7.190751 4.932808 4.733675 4.561839 5.183836 12 C 5.511102 5.199797 4.932036 3.022654 3.769038 13 C 4.166385 5.720214 3.014651 2.344675 3.200566 14 C 3.335607 4.910851 2.854436 1.418616 1.950213 15 C 4.635944 3.624805 2.370910 2.459441 2.570597 16 C 5.209280 2.352013 3.637941 2.771060 2.590039 17 C 6.544110 1.346761 4.107855 4.158091 3.929100 18 C 7.290960 2.371961 3.645306 5.056496 4.923435 19 C 6.868585 3.601820 2.378277 4.853475 4.876967 20 C 5.647379 4.092579 1.366087 3.760321 3.915164 21 C 2.822110 5.913445 2.887008 2.401181 2.641041 22 C 1.790010 6.872287 4.200591 2.880440 2.950212 23 C 1.696093 8.732816 6.629848 4.455796 4.374637 24 C 2.567410 8.871309 6.097971 4.913459 4.850366 25 C 3.991991 10.137249 7.101904 6.367161 6.278453 26 C 4.676259 11.231168 8.454422 7.312135 7.195841 27 C 6.054526 12.436960 9.473740 8.652530 8.526855 28 C 6.769146 12.663490 9.339877 9.152105 9.038210 29 C 6.321136 11.708707 8.137060 8.421641 8.331763 30 C 5.015739 10.423484 6.932416 7.039344 6.965266 31 C 8.188140 13.989619 10.582817 10.572401 10.450888 32 H 8.233745 5.142154 5.279066 5.572129 6.132031 33 H 4.958657 5.633196 5.551950 2.725556 3.460792 34 H 4.893934 2.568908 4.529811 2.403768 2.094599 35 H 8.321972 2.602243 4.549105 6.102757 5.917491 36 H 3.770889 6.176018 2.224375 3.379478 3.589817 37 H 2.428331 9.532181 7.696770 5.231718 5.117767 38 H 4.375896 11.242460 8.828587 7.146331 7.022393 39 H 6.738968 13.300395 10.498302 9.434759 9.296286 40 H 7.160381 12.072715 8.277145 9.057730 8.977978 41 H 4.971589 9.732259 5.995129 6.610331 6.564965 42 H 4.808447 6.179395 2.385043 3.301427 4.067649 43 H 3.745866 6.594126 3.935277 2.495689 3.430223 6 7 8 9 10 6 N 0.000000 7 N 2.276370 0.000000 8 N 2.197029 1.361714 0.000000 9 N 7.972880 6.872660 5.998598 0.000000 10 N 15.520157 14.277813 13.474968 7.607859 0.000000 11 C 1.360854 1.324750 2.082808 7.946503 15.445713 12 C 1.320639 2.219178 1.351906 6.778519 14.287505 13 C 3.600101 2.433139 1.441711 4.627688 12.045064 14 C 4.293636 3.353075 2.474919 3.783395 11.382099 15 C 4.270381 3.148617 2.850319 4.755837 12.210438 16 C 4.083689 3.613428 3.382656 5.752777 13.172631 17 C 4.641625 4.130511 4.309217 6.866603 14.103160 18 C 5.339906 4.300318 4.788783 7.142543 14.144508 19 C 5.432049 3.873366 4.383077 6.361364 13.266202 20 C 4.947492 3.278228 3.458831 5.169068 12.300818 21 C 5.731420 4.559113 3.763717 2.384310 9.941740 22 C 6.701471 5.780930 4.815157 1.342296 8.905657 23 C 8.419570 7.897688 6.747529 2.313176 7.764377 24 C 8.826030 7.946249 6.946084 1.345471 6.860629 25 C 10.241980 9.244022 8.302246 2.435217 5.395082 26 C 11.235338 10.403877 9.377202 3.717907 4.835391 27 C 12.553664 11.623787 10.644747 4.858647 3.513966 28 C 12.970725 11.818181 10.961541 5.063497 2.593713 29 C 12.125856 10.814994 10.061839 4.214100 3.514431 30 C 10.758103 9.496838 8.713770 2.829956 4.835755 31 C 14.369921 13.163921 12.338914 6.457084 1.168563 32 H 2.150029 2.098742 3.124714 8.881679 16.346342 33 H 2.152052 3.244454 2.135033 6.591029 14.003232 34 H 3.928283 4.027792 3.526622 5.919262 13.355484 35 H 6.102982 5.157656 5.771188 8.115214 14.931732 36 H 6.246705 4.724326 4.198746 2.557024 9.739765 37 H 9.138056 8.791980 7.584989 3.349091 7.693978 38 H 11.073441 10.455180 9.337523 4.073616 5.638082 39 H 13.349525 12.525231 11.495700 5.823517 3.493297 40 H 12.630239 11.168760 10.525282 4.853574 3.493241 41 H 10.166816 8.758013 8.085049 2.462348 5.656652 42 H 4.222971 2.504909 2.054221 4.702940 11.878332 43 H 4.014118 3.254484 2.081826 4.510277 11.742650 11 12 13 14 15 11 C 0.000000 12 C 2.085918 0.000000 13 C 3.464029 2.525498 0.000000 14 C 4.259437 3.240852 1.549735 0.000000 15 C 3.955743 3.616877 2.529391 1.562668 0.000000 16 C 3.978918 3.682460 3.515454 2.560939 1.396036 17 C 4.315247 4.595401 4.638571 3.834891 2.403264 18 C 4.667965 5.360225 5.025017 4.368332 2.808487 19 C 4.599593 5.264993 4.355605 3.834659 2.397576 20 C 4.253984 4.482669 3.124793 2.576638 1.394538 21 C 5.612446 4.635161 2.496765 1.475756 2.479637 22 C 6.768147 5.498723 3.516990 2.568728 3.709114 23 C 8.754945 7.137225 5.532528 4.737829 5.968081 24 C 8.951796 7.572790 5.602181 4.794303 5.884456 25 C 10.306243 8.992404 6.918333 6.158637 7.162624 26 C 11.412223 9.953868 8.024123 7.292276 8.372207 27 C 12.676222 11.277082 9.263036 8.552994 9.574247 28 C 12.949054 11.730577 9.543627 8.845253 9.737294 29 C 11.990283 10.932000 8.638586 7.940672 8.722739 30 C 10.649490 9.563621 7.298665 6.567690 7.388985 31 C 14.317148 13.134000 10.913215 10.236080 11.090017 32 H 1.081232 3.128989 4.450544 5.206527 4.691275 33 H 3.147161 1.080425 2.854532 3.367271 4.045738 34 H 4.186069 3.458562 3.740748 2.775162 2.170025 35 H 5.386685 6.277928 6.087665 5.454801 3.893762 36 H 5.897662 5.261306 2.948454 2.194116 2.700500 37 H 9.581299 7.850045 6.432849 5.685411 6.935304 38 H 11.378345 9.776407 8.050069 7.330183 8.496771 39 H 13.542204 12.057610 10.136120 9.439905 10.505520 40 H 12.386700 11.481552 9.107603 8.439662 9.097724 41 H 9.948197 9.028007 6.680793 5.957148 6.649331 42 H 3.755899 3.345595 1.088768 2.181301 2.839976 43 H 4.134166 2.791676 1.093574 2.154660 3.466669 16 17 18 19 20 16 C 0.000000 17 C 1.388649 0.000000 18 C 2.434111 1.397600 0.000000 19 C 2.760338 2.367049 1.373912 0.000000 20 C 2.400775 2.745852 2.399693 1.366531 0.000000 21 C 3.617801 4.780351 5.099043 4.347751 3.046081 22 C 4.640314 5.861123 6.300531 5.634382 4.381425 23 C 6.648770 7.917669 8.535542 8.000725 6.784675 24 C 6.752760 7.924527 8.324411 7.629352 6.437734 25 C 8.070620 9.171831 9.462413 8.699846 7.562641 26 C 9.197265 10.339587 10.722748 10.021019 8.872861 27 C 10.434330 11.525855 11.825506 11.075492 9.968644 28 C 10.683875 11.681261 11.817866 10.977424 9.939694 29 C 9.735237 10.665394 10.690262 9.788190 8.792187 30 C 8.400349 9.376206 9.462995 8.584907 7.534636 31 C 12.046404 13.004468 13.084728 12.220948 11.225237 32 H 4.612287 4.645508 4.816344 4.846872 4.776750 33 H 4.052381 5.124584 6.046996 5.992956 5.109908 34 H 1.083216 2.134700 3.402489 3.842092 3.396019 35 H 3.404934 2.148711 1.088229 2.173365 3.400169 36 H 3.989861 4.936765 4.953056 3.981490 2.732816 37 H 7.520057 8.801116 9.496016 9.022688 7.817101 38 H 9.224170 10.427653 10.942914 10.329045 9.150061 39 H 11.317088 12.434739 12.794019 12.082047 10.963937 40 H 10.153865 10.990724 10.881210 9.919254 9.005931 41 H 7.724390 8.627889 8.603872 7.663401 6.653574 42 H 4.035137 4.977790 5.064549 4.147291 2.927191 43 H 4.369744 5.588719 6.074950 5.426363 4.159861 21 22 23 24 25 21 C 0.000000 22 C 1.381918 0.000000 23 C 3.803208 2.437970 0.000000 24 C 3.536083 2.228719 1.398684 0.000000 25 C 4.809017 3.603340 2.542292 1.465734 0.000000 26 C 6.028814 4.731292 3.005657 2.503846 1.402625 27 C 7.227714 5.988023 4.389686 3.772816 2.423596 28 C 7.427930 6.337047 5.209990 4.266949 2.801370 29 C 6.480185 5.549251 4.961561 3.755207 2.423024 30 C 5.114287 4.165771 3.789653 2.478368 1.403059 31 C 8.803971 7.746632 6.609376 5.692090 4.226522 32 H 6.524724 7.736676 9.788225 9.934808 11.268006 33 H 4.668085 5.283619 6.603743 7.217003 8.658137 34 H 3.915537 4.711641 6.429138 6.753793 8.132634 35 H 6.147711 7.326644 9.536540 9.296142 10.388543 36 H 1.084903 2.085296 4.468991 3.876310 4.929618 37 H 4.850506 3.501767 1.081572 2.233172 2.927612 38 H 6.205977 4.841935 2.692042 2.737550 2.164965 39 H 8.163747 6.878460 5.044127 4.650163 3.408121 40 H 6.964091 6.192863 5.909952 4.625470 3.407885 41 H 4.481498 3.773033 4.065093 2.667058 2.147245 42 H 2.688950 3.817072 5.969195 5.797632 6.985779 43 H 2.791108 3.423742 5.066705 5.285385 6.601437 26 27 28 29 30 26 C 0.000000 27 C 1.384563 0.000000 28 C 2.412488 1.403314 0.000000 29 C 2.789419 2.428121 1.403618 0.000000 30 C 2.416414 2.790501 2.413088 1.384213 0.000000 31 C 3.714631 2.449748 1.425153 2.452378 3.716501 32 H 12.407862 13.654156 13.875193 12.870339 11.544540 33 H 9.504736 10.856793 11.427762 10.739892 9.372176 34 H 9.146362 10.436265 10.823429 9.986681 8.632913 35 H 11.652818 12.720778 12.664324 11.514239 10.329441 36 H 6.259832 7.332764 7.326322 6.229677 4.929882 37 H 2.865066 4.196516 5.252803 5.292061 4.308013 38 H 1.085616 2.131487 3.390088 3.874971 3.406477 39 H 2.148447 1.084652 2.157345 3.409618 3.875129 40 H 3.874217 3.409449 2.157319 1.084824 2.148157 41 H 3.394657 3.874994 3.400843 2.148072 1.084596 42 H 8.174307 9.326517 9.458392 8.455228 7.170040 43 H 7.589248 8.846303 9.235057 8.446371 7.121996 31 32 33 34 35 31 C 0.000000 32 H 15.228579 0.000000 33 H 12.842074 4.162166 0.000000 34 H 12.211835 4.905360 3.577024 0.000000 35 H 13.897010 5.350407 6.992668 4.277215 0.000000 36 H 8.640287 6.708397 5.465124 4.526856 5.946814 37 H 6.578991 10.632598 7.208850 7.195283 10.489447 38 H 4.579228 12.406660 9.221714 9.047340 11.897968 39 H 2.669677 14.540697 11.570773 11.251973 13.694529 40 H 2.673179 13.214116 11.376728 10.504676 11.650424 41 H 4.597439 10.795188 8.948401 8.069879 9.449930 42 H 10.778720 4.599144 3.839282 4.490659 6.088123 43 H 10.608067 5.164630 2.775859 4.394637 7.145162 36 37 38 39 40 36 H 0.000000 37 H 5.547724 0.000000 38 H 6.610447 2.182105 0.000000 39 H 8.335197 4.638203 2.457159 0.000000 40 H 6.555421 6.319926 4.959737 4.303024 0.000000 41 H 4.116886 4.794712 4.298366 4.959641 2.483578 42 H 2.730750 6.929533 8.330701 10.251233 8.811904 43 H 3.405512 5.874709 7.525089 9.656753 9.000861 41 42 43 41 H 0.000000 42 H 6.451281 0.000000 43 H 6.634783 1.783398 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): 0.3457924 0.0570027 0.0542784 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.8981973733 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= 0.002067 -0.000395 0.000189 Rot= 1.000000 0.000012 -0.000006 -0.000075 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= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2295 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 742 632. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539303 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000030754 -0.000045144 -0.000022116 2 9 0.000028426 0.000030733 0.000055520 3 9 0.000001101 0.000032997 -0.000028134 4 8 -0.000055026 -0.000127601 0.000004973 5 1 0.000059511 0.000009353 -0.000031140 6 7 -0.000029402 -0.000120238 0.000041821 7 7 -0.000056657 0.000178171 0.000025008 8 7 0.000012466 0.000004381 -0.000070589 9 7 -0.000012459 0.000002012 -0.000050926 10 7 0.000001609 -0.000166490 0.000067755 11 6 0.000027178 -0.000079222 0.000201342 12 6 0.000012026 -0.000039885 -0.000146858 13 6 0.000023901 0.000033558 -0.000036566 14 6 0.000090212 0.000155795 -0.000054517 15 6 -0.000050365 -0.000105469 0.000009426 16 6 0.000017992 -0.000003114 0.000034151 17 6 -0.000031103 -0.000102695 -0.000092467 18 6 0.000013001 0.000107174 0.000008629 19 6 0.000002275 -0.000082990 0.000017307 20 6 -0.000016525 0.000125999 -0.000045529 21 6 -0.000012112 0.000046930 0.000056476 22 6 0.000018879 0.000053275 0.000025513 23 6 0.000011438 -0.000003031 0.000086453 24 6 -0.000001970 -0.000061602 -0.000016386 25 6 -0.000001474 -0.000034035 0.000002199 26 6 0.000003723 -0.000042232 0.000026360 27 6 0.000010490 -0.000038927 -0.000041280 28 6 -0.000005257 -0.000196263 0.000119328 29 6 -0.000004360 0.000059726 -0.000016974 30 6 -0.000023138 0.000070510 0.000033528 31 6 -0.000008306 0.000365547 -0.000175960 32 1 -0.000013109 -0.000023645 0.000065918 33 1 0.000015717 0.000030262 -0.000041826 34 1 0.000011695 0.000023715 -0.000006295 35 1 0.000008897 -0.000020629 0.000024682 36 1 0.000003764 -0.000059489 0.000003136 37 1 0.000001599 0.000040196 -0.000015660 38 1 -0.000000214 0.000039087 0.000002543 39 1 0.000003074 0.000020271 -0.000031084 40 1 0.000000985 -0.000028708 -0.000005335 41 1 -0.000005584 -0.000024715 0.000030858 42 1 -0.000000883 -0.000043399 0.000008175 43 1 -0.000021261 0.000019829 -0.000021458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365547 RMS 0.000067549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402663 RMS 0.000046726 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -3.54D-06 DEPred=-5.17D-06 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 4.8002D-01 5.4116D-02 Trust test= 6.85D-01 RLast= 1.80D-02 DXMaxT set to 2.85D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00475 0.00959 0.01026 0.01164 0.01195 Eigenvalues --- 0.01328 0.01484 0.01561 0.01636 0.01676 Eigenvalues --- 0.01754 0.01799 0.01828 0.01987 0.02021 Eigenvalues --- 0.02044 0.02050 0.02108 0.02122 0.02131 Eigenvalues --- 0.02161 0.02172 0.02173 0.02179 0.02184 Eigenvalues --- 0.02209 0.02211 0.02213 0.02265 0.02292 Eigenvalues --- 0.02324 0.02430 0.02438 0.02474 0.02512 Eigenvalues --- 0.03221 0.04317 0.05494 0.05557 0.07005 Eigenvalues --- 0.07069 0.07873 0.09340 0.12658 0.14731 Eigenvalues --- 0.15693 0.15980 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16013 0.16043 Eigenvalues --- 0.16749 0.17480 0.19118 0.22007 0.22325 Eigenvalues --- 0.22512 0.22950 0.23486 0.23549 0.23653 Eigenvalues --- 0.23742 0.23939 0.24826 0.24909 0.24945 Eigenvalues --- 0.24983 0.24999 0.25039 0.25257 0.25769 Eigenvalues --- 0.26413 0.26638 0.28062 0.30846 0.33186 Eigenvalues --- 0.34192 0.34303 0.34835 0.34905 0.34983 Eigenvalues --- 0.35051 0.35140 0.35172 0.35301 0.35420 Eigenvalues --- 0.35603 0.35683 0.36004 0.36271 0.37144 Eigenvalues --- 0.39645 0.41173 0.41421 0.41710 0.42274 Eigenvalues --- 0.43631 0.43829 0.44195 0.45100 0.45212 Eigenvalues --- 0.46048 0.46306 0.46676 0.46885 0.48250 Eigenvalues --- 0.48859 0.49426 0.50649 0.51041 0.51390 Eigenvalues --- 0.52982 0.53560 0.53820 0.55114 0.56178 Eigenvalues --- 0.58692 0.63864 1.22408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.70583300D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.74951 0.12378 0.15948 -0.03277 Iteration 1 RMS(Cart)= 0.00240407 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000505 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 3.38263 0.00005 -0.00006 0.00026 0.00020 3.38283 R2 3.20515 0.00004 -0.00013 0.00039 0.00026 3.20541 R3 2.54501 -0.00007 0.00008 -0.00028 -0.00019 2.54482 R4 2.58153 0.00000 -0.00004 0.00007 0.00002 2.58155 R5 1.82677 -0.00006 -0.00017 0.00037 0.00020 1.82697 R6 2.68080 0.00012 -0.00006 0.00031 0.00025 2.68105 R7 2.57164 0.00003 0.00004 -0.00008 -0.00004 2.57160 R8 2.49565 -0.00019 -0.00001 -0.00016 -0.00018 2.49547 R9 2.57327 -0.00008 -0.00011 0.00017 0.00006 2.57332 R10 2.50341 -0.00003 0.00001 -0.00005 -0.00004 2.50337 R11 2.55473 0.00009 -0.00001 0.00013 0.00012 2.55485 R12 2.72444 -0.00006 0.00003 -0.00016 -0.00013 2.72431 R13 2.53657 -0.00002 0.00002 -0.00009 -0.00006 2.53651 R14 2.54257 0.00003 0.00004 -0.00006 -0.00002 2.54255 R15 2.20826 0.00000 0.00001 -0.00003 -0.00001 2.20825 R16 2.04323 -0.00007 -0.00009 0.00011 0.00002 2.04326 R17 2.04171 -0.00005 -0.00008 0.00014 0.00006 2.04176 R18 2.92858 -0.00005 0.00001 -0.00006 -0.00005 2.92852 R19 2.05747 -0.00004 -0.00007 0.00011 0.00004 2.05752 R20 2.06656 -0.00004 -0.00009 0.00014 0.00006 2.06661 R21 2.95301 0.00003 0.00012 -0.00019 -0.00007 2.95294 R22 2.78878 0.00007 -0.00005 0.00024 0.00019 2.78896 R23 2.63813 -0.00002 0.00002 -0.00007 -0.00005 2.63808 R24 2.63529 0.00013 -0.00003 0.00022 0.00019 2.63548 R25 2.62417 0.00001 -0.00001 0.00005 0.00004 2.62420 R26 2.04698 -0.00003 -0.00009 0.00017 0.00009 2.04707 R27 2.64108 0.00005 -0.00003 0.00013 0.00010 2.64118 R28 2.59632 -0.00005 0.00009 -0.00030 -0.00020 2.59611 R29 2.05646 -0.00003 -0.00006 0.00011 0.00004 2.05650 R30 2.58237 -0.00006 0.00008 -0.00025 -0.00018 2.58219 R31 2.61145 0.00003 0.00006 -0.00010 -0.00004 2.61140 R32 2.05017 -0.00006 -0.00004 0.00002 -0.00003 2.05014 R33 2.64313 -0.00004 0.00004 -0.00015 -0.00011 2.64302 R34 2.04388 -0.00004 -0.00007 0.00011 0.00004 2.04391 R35 2.76984 0.00002 -0.00000 0.00004 0.00003 2.76987 R36 2.65058 -0.00000 0.00003 -0.00006 -0.00004 2.65054 R37 2.65140 0.00005 -0.00003 0.00011 0.00009 2.65148 R38 2.61644 -0.00003 0.00004 -0.00012 -0.00008 2.61636 R39 2.05152 -0.00004 -0.00009 0.00018 0.00008 2.05160 R40 2.65188 0.00003 -0.00001 0.00006 0.00005 2.65193 R41 2.04970 -0.00004 -0.00008 0.00014 0.00006 2.04976 R42 2.65245 -0.00000 0.00001 -0.00001 -0.00001 2.65245 R43 2.69315 -0.00003 -0.00000 -0.00003 -0.00004 2.69311 R44 2.61578 -0.00005 0.00003 -0.00012 -0.00009 2.61570 R45 2.05002 -0.00003 -0.00008 0.00016 0.00008 2.05010 R46 2.04959 -0.00004 -0.00006 0.00008 0.00002 2.04961 A1 1.54820 0.00000 0.00007 -0.00016 -0.00009 1.54812 A2 1.88834 0.00000 0.00016 -0.00039 -0.00023 1.88811 A3 1.78243 -0.00010 -0.00024 0.00028 0.00003 1.78247 A4 1.77422 -0.00018 -0.00027 0.00020 -0.00007 1.77415 A5 1.91512 0.00009 0.00017 -0.00018 -0.00001 1.91511 A6 2.10152 -0.00010 -0.00002 -0.00013 -0.00016 2.10136 A7 2.25770 0.00001 -0.00016 0.00032 0.00017 2.25786 A8 1.95538 0.00002 0.00003 -0.00004 -0.00001 1.95537 A9 2.02285 0.00018 0.00030 -0.00024 0.00006 2.02291 A10 2.14630 -0.00008 -0.00014 0.00014 -0.00000 2.14630 A11 2.11399 -0.00010 -0.00015 0.00010 -0.00006 2.11393 A12 1.92999 0.00001 0.00004 -0.00006 -0.00002 1.92998 A13 2.21767 -0.00003 0.00001 -0.00013 -0.00012 2.21755 A14 2.13552 0.00002 -0.00005 0.00019 0.00014 2.13565 A15 1.94780 -0.00006 -0.00003 0.00001 -0.00002 1.94778 A16 1.88019 0.00003 0.00000 0.00029 0.00030 1.88048 A17 1.91349 0.00001 0.00000 -0.00025 -0.00025 1.91324 A18 1.92516 0.00002 0.00006 0.00010 0.00016 1.92532 A19 1.88420 0.00001 -0.00000 -0.00020 -0.00020 1.88400 A20 1.91305 -0.00001 -0.00002 0.00004 0.00002 1.91307 A21 1.81975 -0.00003 0.00003 -0.00037 -0.00034 1.81941 A22 1.93866 -0.00002 0.00003 -0.00029 -0.00026 1.93840 A23 1.95653 0.00001 0.00019 -0.00048 -0.00028 1.95625 A24 1.89746 0.00002 -0.00010 0.00051 0.00041 1.89788 A25 1.94085 0.00002 -0.00021 0.00071 0.00050 1.94135 A26 1.90866 -0.00000 0.00003 -0.00005 -0.00002 1.90864 A27 2.09070 -0.00007 0.00000 -0.00015 -0.00015 2.09055 A28 2.11390 0.00010 0.00002 0.00013 0.00016 2.11406 A29 2.07178 -0.00003 -0.00003 0.00003 -0.00000 2.07178 A30 2.08247 0.00003 0.00003 0.00002 0.00004 2.08251 A31 2.12309 -0.00001 -0.00003 0.00004 0.00001 2.12310 A32 2.07570 -0.00001 0.00003 -0.00013 -0.00009 2.07561 A33 2.06977 0.00001 -0.00002 0.00007 0.00005 2.06982 A34 2.08733 0.00002 0.00002 -0.00001 0.00001 2.08733 A35 2.12516 -0.00002 -0.00000 -0.00006 -0.00006 2.12510 A36 2.04745 -0.00000 0.00003 -0.00012 -0.00009 2.04737 A37 2.07872 -0.00000 -0.00004 0.00010 0.00006 2.07878 A38 2.15596 0.00001 0.00001 0.00001 0.00002 2.15598 A39 2.13359 0.00005 -0.00009 0.00036 0.00027 2.13386 A40 2.06590 0.00006 -0.00000 0.00016 0.00015 2.06606 A41 2.11174 -0.00004 -0.00005 0.00005 0.00000 2.11174 A42 2.10368 -0.00002 0.00006 -0.00023 -0.00017 2.10351 A43 2.23392 0.00005 0.00018 -0.00028 -0.00011 2.23382 A44 2.04398 -0.00002 -0.00009 0.00019 0.00009 2.04407 A45 2.00512 -0.00003 -0.00009 0.00010 0.00002 2.00514 A46 1.96530 -0.00002 -0.00006 0.00009 0.00003 1.96533 A47 2.18483 0.00005 0.00011 -0.00015 -0.00004 2.18479 A48 2.13170 -0.00003 -0.00003 0.00003 -0.00000 2.13170 A49 1.95050 -0.00001 -0.00000 -0.00002 -0.00002 1.95047 A50 2.09938 0.00001 -0.00005 0.00016 0.00011 2.09949 A51 2.23328 -0.00001 0.00005 -0.00013 -0.00009 2.23319 A52 2.00523 0.00001 -0.00005 0.00014 0.00009 2.00532 A53 2.09425 0.00000 0.00005 -0.00012 -0.00007 2.09418 A54 2.18368 -0.00002 -0.00000 -0.00002 -0.00002 2.18366 A55 2.12204 -0.00001 -0.00002 0.00005 0.00003 2.12207 A56 2.08567 0.00001 -0.00000 0.00003 0.00002 2.08570 A57 2.07548 -0.00000 0.00003 -0.00008 -0.00005 2.07542 A58 2.10855 -0.00001 -0.00002 0.00003 0.00001 2.10857 A59 2.10140 0.00000 0.00003 -0.00008 -0.00005 2.10135 A60 2.07323 0.00001 -0.00001 0.00005 0.00004 2.07327 A61 2.09167 0.00001 -0.00003 0.00010 0.00007 2.09174 A62 2.10232 -0.00001 -0.00000 -0.00002 -0.00002 2.10230 A63 2.08920 0.00000 0.00004 -0.00008 -0.00005 2.08915 A64 2.09048 0.00000 0.00006 -0.00016 -0.00010 2.09038 A65 2.09468 0.00009 -0.00001 0.00017 0.00017 2.09484 A66 2.09803 -0.00009 -0.00006 -0.00001 -0.00007 2.09796 A67 2.09258 -0.00001 -0.00005 0.00010 0.00005 2.09263 A68 2.08848 0.00000 0.00004 -0.00010 -0.00006 2.08842 A69 2.10213 0.00001 0.00000 0.00000 0.00001 2.10213 A70 2.10761 0.00001 0.00001 0.00001 0.00002 2.10763 A71 2.07327 -0.00001 0.00005 -0.00015 -0.00010 2.07318 A72 2.10230 -0.00001 -0.00006 0.00014 0.00008 2.10238 A73 3.14503 -0.00040 -0.00127 -0.00635 -0.00763 3.13740 A74 3.14166 0.00000 0.00003 0.00003 0.00006 3.14172 D1 -0.01309 -0.00002 -0.00062 0.00077 0.00016 -0.01293 D2 3.07340 -0.00002 -0.00028 0.00018 -0.00010 3.07330 D3 0.00430 0.00002 0.00060 -0.00080 -0.00020 0.00410 D4 3.13771 0.00001 0.00021 -0.00032 -0.00011 3.13760 D5 -2.98467 0.00002 -0.00035 0.00158 0.00123 -2.98344 D6 -0.94395 0.00002 -0.00043 0.00183 0.00140 -0.94255 D7 1.19718 0.00001 -0.00022 0.00121 0.00099 1.19817 D8 0.00433 -0.00002 -0.00019 0.00016 -0.00003 0.00430 D9 3.13563 0.00001 0.00009 -0.00008 0.00001 3.13563 D10 -0.01333 0.00001 0.00011 -0.00014 -0.00003 -0.01336 D11 3.13149 0.00001 0.00011 -0.00014 -0.00002 3.13147 D12 -0.01414 -0.00002 -0.00010 0.00001 -0.00009 -0.01422 D13 -3.02602 -0.00002 0.00001 -0.00008 -0.00007 -3.02609 D14 0.00608 0.00002 0.00018 -0.00011 0.00007 0.00616 D15 -3.12542 -0.00000 -0.00009 0.00012 0.00004 -3.12538 D16 0.01830 0.00001 -0.00000 0.00008 0.00008 0.01838 D17 -3.12635 0.00001 -0.00001 0.00008 0.00007 -3.12628 D18 3.01511 -0.00000 -0.00011 0.00013 0.00002 3.01514 D19 -0.12953 -0.00001 -0.00011 0.00013 0.00001 -0.12952 D20 1.71604 0.00001 0.00001 0.00025 0.00026 1.71629 D21 -0.39971 -0.00000 -0.00004 -0.00008 -0.00012 -0.39983 D22 -2.48046 -0.00001 -0.00002 -0.00015 -0.00017 -2.48063 D23 -1.26743 0.00001 0.00011 0.00019 0.00031 -1.26713 D24 2.90001 -0.00000 0.00006 -0.00014 -0.00007 2.89993 D25 0.81926 -0.00001 0.00009 -0.00021 -0.00012 0.81913 D26 0.01845 0.00002 0.00045 -0.00052 -0.00007 0.01838 D27 -3.06996 0.00001 0.00012 0.00006 0.00018 -3.06978 D28 -0.01550 -0.00000 0.00002 -0.00011 -0.00009 -0.01559 D29 3.13247 -0.00001 -0.00017 0.00024 0.00006 3.13254 D30 1.18946 -0.00002 -0.00184 -0.00030 -0.00214 1.18732 D31 -0.87961 0.00001 -0.00185 -0.00001 -0.00186 -0.88147 D32 -2.98190 -0.00002 -0.00170 -0.00072 -0.00242 -2.98432 D33 -3.00433 -0.00001 -0.00182 0.00015 -0.00167 -3.00600 D34 1.20978 0.00002 -0.00183 0.00044 -0.00140 1.20839 D35 -0.89250 -0.00001 -0.00168 -0.00027 -0.00195 -0.89445 D36 -0.91446 -0.00000 -0.00182 0.00013 -0.00168 -0.91614 D37 -2.98353 0.00002 -0.00183 0.00042 -0.00141 -2.98494 D38 1.19737 -0.00000 -0.00168 -0.00028 -0.00196 1.19540 D39 -0.09123 0.00001 0.00053 -0.00153 -0.00100 -0.09223 D40 -3.10606 0.00002 0.00056 -0.00162 -0.00106 -3.10712 D41 1.90134 -0.00002 0.00052 -0.00184 -0.00131 1.90003 D42 -1.11350 -0.00002 0.00056 -0.00193 -0.00137 -1.11487 D43 -2.25977 0.00001 0.00023 -0.00068 -0.00045 -2.26022 D44 1.00858 0.00002 0.00027 -0.00078 -0.00051 1.00806 D45 0.21435 -0.00001 0.00020 -0.00064 -0.00044 0.21391 D46 -2.94795 -0.00000 0.00001 -0.00008 -0.00007 -2.94802 D47 -1.81513 0.00002 0.00018 -0.00033 -0.00016 -1.81528 D48 1.30576 0.00002 -0.00002 0.00023 0.00021 1.30597 D49 2.37239 -0.00002 0.00041 -0.00138 -0.00097 2.37142 D50 -0.78991 -0.00002 0.00021 -0.00082 -0.00060 -0.79052 D51 -3.03503 -0.00001 -0.00012 0.00022 0.00010 -3.03493 D52 0.03914 -0.00001 0.00034 -0.00097 -0.00063 0.03851 D53 -0.01714 -0.00000 -0.00016 0.00033 0.00017 -0.01698 D54 3.05703 -0.00000 0.00031 -0.00087 -0.00056 3.05647 D55 -0.00955 0.00001 0.00000 0.00023 0.00023 -0.00932 D56 3.06709 0.00000 0.00010 -0.00007 0.00003 3.06712 D57 -3.02573 0.00002 0.00004 0.00015 0.00019 -3.02554 D58 0.05090 0.00001 0.00014 -0.00015 -0.00001 0.05089 D59 -3.13642 0.00001 0.00018 -0.00020 -0.00003 -3.13644 D60 -0.04124 -0.00000 0.00003 -0.00021 -0.00018 -0.04142 D61 0.07075 0.00001 -0.00027 0.00095 0.00068 0.07143 D62 -3.11725 -0.00000 -0.00042 0.00094 0.00053 -3.11673 D63 -3.12387 -0.00000 -0.00003 -0.00009 -0.00013 -3.12400 D64 0.06517 -0.00000 -0.00010 0.00019 0.00009 0.06526 D65 0.06459 0.00001 0.00011 -0.00009 0.00003 0.06462 D66 -3.02955 0.00001 0.00005 0.00020 0.00025 -3.02930 D67 -0.03028 -0.00000 -0.00014 0.00027 0.00014 -0.03015 D68 3.06157 -0.00001 -0.00007 -0.00002 -0.00010 3.06148 D69 3.04790 -0.00001 0.00012 -0.00046 -0.00034 3.04756 D70 -0.02701 -0.00000 0.00001 -0.00016 -0.00015 -0.02716 D71 0.03798 -0.00000 -0.00021 0.00054 0.00032 0.03830 D72 3.11950 0.00001 0.00016 -0.00011 0.00004 3.11954 D73 -3.08329 -0.00000 -0.00002 -0.00002 -0.00004 -3.08333 D74 -0.00177 0.00001 0.00035 -0.00067 -0.00032 -0.00209 D75 0.00526 -0.00002 -0.00050 0.00071 0.00021 0.00547 D76 3.14010 -0.00001 -0.00030 0.00035 0.00005 3.14015 D77 -3.12737 0.00000 -0.00007 0.00018 0.00011 -3.12725 D78 0.00747 0.00000 0.00013 -0.00018 -0.00005 0.00742 D79 -3.11166 0.00001 -0.00010 0.00067 0.00057 -3.11109 D80 0.02823 0.00001 -0.00012 0.00071 0.00059 0.02881 D81 0.03700 0.00001 -0.00030 0.00105 0.00074 0.03774 D82 -3.10629 0.00001 -0.00033 0.00109 0.00076 -3.10554 D83 3.14116 0.00000 -0.00002 0.00007 0.00005 3.14121 D84 0.00307 0.00000 -0.00005 0.00018 0.00012 0.00319 D85 0.00126 0.00000 0.00000 0.00003 0.00003 0.00129 D86 -3.13683 0.00000 -0.00003 0.00014 0.00010 -3.13672 D87 -3.14109 0.00000 0.00002 -0.00006 -0.00004 -3.14113 D88 0.00046 0.00000 0.00005 -0.00011 -0.00007 0.00040 D89 -0.00115 -0.00000 0.00000 -0.00003 -0.00002 -0.00117 D90 3.14040 -0.00000 0.00002 -0.00007 -0.00005 3.14035 D91 -0.00056 -0.00000 -0.00000 -0.00001 -0.00001 -0.00058 D92 -3.14077 0.00000 -0.00001 0.00003 0.00002 -3.14075 D93 3.13758 -0.00000 0.00003 -0.00012 -0.00009 3.13749 D94 -0.00263 -0.00000 0.00002 -0.00007 -0.00006 -0.00268 D95 -0.00026 -0.00000 -0.00000 -0.00001 -0.00001 -0.00026 D96 -3.14086 0.00000 0.00000 -0.00001 -0.00001 -3.14086 D97 3.13996 -0.00000 0.00001 -0.00005 -0.00004 3.13992 D98 -0.00064 -0.00000 0.00002 -0.00005 -0.00004 -0.00068 D99 0.00036 0.00000 0.00001 0.00001 0.00002 0.00038 D100 -3.14109 0.00000 -0.00001 0.00004 0.00003 -3.14107 D101 3.14096 0.00000 0.00000 0.00001 0.00001 3.14097 D102 -0.00049 -0.00000 -0.00002 0.00004 0.00002 -0.00047 D103 0.00035 -0.00000 -0.00001 0.00001 0.00000 0.00035 D104 -3.14120 -0.00000 -0.00003 0.00006 0.00003 -3.14117 D105 -3.14138 0.00000 0.00001 -0.00002 -0.00001 -3.14139 D106 0.00025 0.00000 -0.00001 0.00003 0.00002 0.00027 Item Value Threshold Converged? Maximum Force 0.000403 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.016962 0.000006 NO RMS Displacement 0.002404 0.000004 NO Predicted change in Energy=-1.850546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.204657 5.353135 7.781076 2 9 0 0.041553 7.358574 1.082334 3 9 0 2.836221 10.172613 4.826172 4 8 0 2.578748 5.936956 5.057152 5 1 0 1.627556 5.764144 5.064399 6 7 0 4.924962 6.178172 1.631157 7 7 0 4.782874 8.220824 2.625777 8 7 0 4.643038 7.223798 3.542692 9 7 0 1.784580 7.731071 8.792171 10 7 0 0.050169 9.106982 16.072160 11 6 0 4.952385 7.532994 1.506378 12 6 0 4.717588 6.022959 2.926050 13 6 0 4.291221 7.531066 4.906563 14 6 0 2.774911 7.338169 5.161882 15 6 0 1.978373 8.101030 4.054914 16 6 0 1.297307 7.382234 3.070879 17 6 0 0.699879 8.066025 2.020209 18 6 0 0.719304 9.461522 1.945054 19 6 0 1.422494 10.135112 2.914146 20 6 0 2.054325 9.488759 3.938922 21 6 0 2.386264 7.855264 6.488425 22 6 0 2.104798 7.134341 7.633275 23 6 0 1.824991 5.507094 9.427085 24 6 0 1.637891 6.843958 9.793061 25 6 0 1.298476 7.309565 11.140814 26 6 0 1.173060 6.417908 12.216232 27 6 0 0.852234 6.875322 13.483012 28 6 0 0.649579 8.246931 13.699773 29 6 0 0.773796 9.147356 12.630222 30 6 0 1.094789 8.679119 11.367830 31 6 0 0.320070 8.722012 15.002359 32 1 0 5.111346 8.033826 0.561398 33 1 0 4.618051 5.090264 3.462292 34 1 0 1.274985 6.299201 3.071172 35 1 0 0.149117 9.957446 1.161958 36 1 0 2.325918 8.932613 6.600945 37 1 0 1.746617 4.628761 10.053369 38 1 0 1.329911 5.353811 12.068746 39 1 0 0.757484 6.180683 14.310686 40 1 0 0.617222 10.207359 12.799951 41 1 0 1.193444 9.366888 10.534993 42 1 0 4.578546 8.563513 5.098822 43 1 0 4.834267 6.866625 5.584494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319422 0.000000 3 F 5.688383 5.453925 0.000000 4 O 2.810792 4.925193 4.249757 0.000000 5 H 2.807544 4.573232 4.577360 0.966790 0.000000 6 N 6.775120 5.053933 5.525081 4.159369 4.778228 7 N 6.438008 5.060219 3.527133 3.998226 4.683822 8 N 5.235358 5.219692 3.688823 2.865457 3.679581 9 N 2.617893 7.913184 4.774540 4.218996 4.217789 10 N 9.352821 15.091450 11.634857 11.737682 11.611783 11 C 7.188437 4.932190 4.739912 4.559549 5.181007 12 C 5.507700 5.200813 4.936561 3.020534 3.766672 13 C 4.166528 5.719629 3.016829 2.344447 3.200319 14 C 3.335525 4.910638 2.854914 1.418748 1.950252 15 C 4.635344 3.624740 2.371117 2.459298 2.569664 16 C 5.208309 2.351975 3.638066 2.770596 2.588707 17 C 6.543067 1.346658 4.107931 4.157657 3.927638 18 C 7.290011 2.371924 3.645247 5.056209 4.921975 19 C 6.867757 3.601624 2.378208 4.853237 4.875551 20 C 5.646958 4.092559 1.366100 3.760421 3.914280 21 C 2.822158 5.913559 2.887153 2.401145 2.641263 22 C 1.790115 6.871833 4.200703 2.880064 2.950309 23 C 1.696230 8.731752 6.630087 4.455249 4.374709 24 C 2.567463 8.870732 6.098027 4.912912 4.850397 25 C 3.992070 10.136828 7.101860 6.366639 6.278490 26 C 4.676382 11.230709 8.454401 7.311614 7.196019 27 C 6.054600 12.436541 9.473607 8.651966 8.526951 28 C 6.769291 12.663279 9.339724 9.151643 9.038271 29 C 6.321210 11.708528 8.136827 8.421158 8.331669 30 C 5.015853 10.423270 6.932272 7.038909 6.965210 31 C 8.188280 13.989411 10.582535 10.571911 10.450911 32 H 8.231567 5.141025 5.285726 5.569805 6.129052 33 H 4.954338 5.635047 5.555660 2.723825 3.458890 34 H 4.893110 2.568871 4.529989 2.403152 2.093693 35 H 8.320916 2.602316 4.548987 6.102458 5.915963 36 H 3.770952 6.176649 2.224372 3.379524 3.589970 37 H 2.428546 9.530928 7.697085 5.231252 5.117919 38 H 4.375991 11.241894 8.828629 7.145775 7.022666 39 H 6.739062 13.299973 10.498222 9.434209 9.296470 40 H 7.160486 12.072677 8.276855 9.057310 8.977845 41 H 4.971602 9.732057 5.994877 6.609860 6.564725 42 H 4.810027 6.178054 2.387307 3.301474 4.067677 43 H 3.745727 6.594055 3.936597 2.495945 3.430592 6 7 8 9 10 6 N 0.000000 7 N 2.276376 0.000000 8 N 2.196994 1.361745 0.000000 9 N 7.972053 6.874158 5.998762 0.000000 10 N 15.520441 14.282471 13.476958 7.609175 0.000000 11 C 1.360833 1.324726 2.082756 7.947138 15.448985 12 C 1.320547 2.219243 1.351969 6.777283 14.286924 13 C 3.600033 2.432997 1.441643 4.628305 12.047430 14 C 4.293522 3.353032 2.474824 3.783402 11.383632 15 C 4.272513 3.149921 2.851726 4.755632 12.212457 16 C 4.084416 3.612552 3.382547 5.752592 13.174347 17 C 4.643994 4.130560 4.309966 6.866458 14.105426 18 C 5.344762 4.302942 4.791194 7.142289 14.147387 19 C 5.437897 3.878119 4.386653 6.360951 13.269275 20 C 4.952406 3.282832 3.462438 5.168777 12.303570 21 C 5.731551 4.560419 3.764189 2.384260 9.943446 22 C 6.700225 5.781658 4.814929 1.342262 8.906603 23 C 8.416452 7.897544 6.746447 2.313185 7.763131 24 C 8.824103 7.947115 6.945668 1.345462 6.860701 25 C 10.240363 9.245392 8.302103 2.435177 5.395104 26 C 11.232900 10.404714 9.376593 3.717868 4.833237 27 C 12.551479 11.624967 10.644323 4.858556 3.511025 28 C 12.969586 11.820245 10.961789 5.063486 2.593685 29 C 12.125497 10.817582 10.062520 4.214045 3.517414 30 C 10.757684 9.499236 8.714403 2.829951 4.837873 31 C 14.368897 13.166153 12.339233 6.457026 1.168556 32 H 2.150018 2.098696 3.124672 8.882830 16.350869 33 H 2.151927 3.244585 2.135195 6.588630 14.000298 34 H 3.925637 4.024462 3.524342 5.919441 13.357002 35 H 6.108336 5.160458 5.773738 8.114902 14.934764 36 H 6.248262 4.727075 4.200239 2.556995 9.742348 37 H 9.134342 8.791524 7.583693 3.349088 7.691439 38 H 11.070105 10.455255 9.336340 4.073577 5.634834 39 H 13.346848 12.526094 11.495013 5.823456 3.488024 40 H 12.630635 11.171965 10.526428 4.853558 3.498532 41 H 10.167125 8.760889 8.086088 2.462269 5.659933 42 H 4.223097 2.505022 2.054394 4.705320 11.883421 43 H 4.013859 3.254305 2.081609 4.509663 11.742995 11 12 13 14 15 11 C 0.000000 12 C 2.085858 0.000000 13 C 3.463871 2.525591 0.000000 14 C 4.259349 3.240789 1.549708 0.000000 15 C 3.957580 3.618841 2.529710 1.562628 0.000000 16 C 3.978692 3.683331 3.515027 2.560771 1.396010 17 C 4.316474 4.597462 4.638423 3.834794 2.403289 18 C 4.672325 5.363985 5.025514 4.368309 2.808505 19 C 4.605753 5.269496 4.356648 3.834610 2.397466 20 C 4.259230 4.486719 3.126115 2.576803 1.394638 21 C 5.613343 4.634968 2.497249 1.475856 2.479668 22 C 6.768053 5.497255 3.517499 2.568732 3.708792 23 C 8.753426 7.134191 5.532981 4.737842 5.967600 24 C 8.951523 7.570628 5.602691 4.794255 5.884088 25 C 10.306470 8.990441 6.918921 6.158597 7.162308 26 C 11.411734 9.951238 8.024544 7.292233 8.371890 27 C 12.676101 11.274615 9.263483 8.552902 9.573902 28 C 12.950008 11.728932 9.544347 8.845251 9.737057 29 C 11.991942 10.930979 8.639420 7.940638 8.722484 30 C 10.650957 9.562610 7.299532 6.567705 7.388752 31 C 14.318296 13.132414 10.913913 10.236028 11.089732 32 H 1.081244 3.128932 4.450375 5.206469 4.693047 33 H 3.147111 1.080454 2.854865 3.367320 4.047692 34 H 4.182594 3.456716 3.739497 2.774941 2.170044 35 H 5.391473 6.281970 6.088220 5.454796 3.893797 36 H 5.900159 5.262227 2.949184 2.194254 2.700851 37 H 9.579278 7.846600 6.433351 5.685502 6.934827 38 H 11.376940 9.773075 8.050258 7.330107 8.496424 39 H 13.541649 12.054760 10.136487 9.439831 10.505197 40 H 12.389135 11.481121 9.108589 8.439667 9.097529 41 H 9.950311 9.027595 6.681743 5.957102 6.649056 42 H 3.755978 3.345846 1.088790 2.181408 2.839812 43 H 4.133888 2.791543 1.093605 2.154508 3.466915 16 17 18 19 20 16 C 0.000000 17 C 1.388668 0.000000 18 C 2.434134 1.397654 0.000000 19 C 2.760177 2.366942 1.373804 0.000000 20 C 2.400839 2.745935 2.399695 1.366437 0.000000 21 C 3.617901 4.780509 5.099121 4.347647 3.046056 22 C 4.639930 5.860746 6.300097 5.633857 4.381104 23 C 6.648004 7.916806 8.534684 7.999933 6.784260 24 C 6.752294 7.924049 8.323861 7.628733 6.437339 25 C 8.070263 9.171477 9.461943 8.699263 7.562238 26 C 9.196893 10.339201 10.722247 10.020410 8.872463 27 C 10.433963 11.525487 11.824998 11.074853 9.968186 28 C 10.683662 11.681073 11.817509 10.976902 9.939298 29 C 9.735028 10.665230 10.689925 9.787676 8.791758 30 C 8.400138 9.376026 9.462656 8.584409 7.534248 31 C 12.046170 13.004261 13.084322 12.220355 11.224757 32 H 4.611829 4.646527 4.821084 4.853706 4.782247 33 H 4.053847 5.127068 6.050630 5.996877 5.113377 34 H 1.083262 2.134698 3.402527 3.841956 3.396122 35 H 3.405002 2.148815 1.088253 2.173296 3.400149 36 H 3.990375 4.937421 4.953612 3.981792 2.733025 37 H 7.519220 8.800120 9.495037 9.021833 7.816696 38 H 9.223729 10.427183 10.942361 10.328412 9.149677 39 H 11.316731 12.434375 12.793523 12.081427 10.963515 40 H 10.153753 10.990678 10.880969 9.918812 9.005525 41 H 7.724160 8.627712 8.603536 7.662894 6.653129 42 H 4.034167 4.976887 5.064229 4.147698 2.927992 43 H 4.369692 5.588905 6.075519 5.427151 4.160718 21 22 23 24 25 21 C 0.000000 22 C 1.381895 0.000000 23 C 3.803242 2.438028 0.000000 24 C 3.536018 2.228677 1.398625 0.000000 25 C 4.808929 3.603289 2.542241 1.465752 0.000000 26 C 6.028733 4.731269 3.005651 2.503865 1.402606 27 C 7.227572 5.987941 4.389630 3.772795 2.423549 28 C 7.427854 6.337027 5.210006 4.267023 2.801427 29 C 6.480064 5.549169 4.961512 3.755234 2.423036 30 C 5.114219 4.165736 3.789647 2.478441 1.403105 31 C 8.803834 7.746570 6.609400 5.692146 4.226561 32 H 6.525918 7.736915 9.786977 9.935004 11.268833 33 H 4.667288 5.281268 6.599522 7.213560 8.654743 34 H 3.915851 4.711564 6.428653 6.753685 8.132682 35 H 6.147784 7.326156 9.535539 9.295493 10.387968 36 H 1.084889 2.085278 4.469024 3.876270 4.929537 37 H 4.850598 3.501868 1.081593 2.233088 2.927469 38 H 6.205894 4.841914 2.692020 2.737541 2.164952 39 H 8.163634 6.878411 5.044091 4.650160 3.408098 40 H 6.963995 6.192808 5.909943 4.625540 3.407940 41 H 4.481355 3.772904 4.065012 2.667053 2.147238 42 H 2.690486 3.819086 5.971401 5.800018 6.988342 43 H 2.790559 3.423329 5.066515 5.284825 6.600811 26 27 28 29 30 26 C 0.000000 27 C 1.384518 0.000000 28 C 2.412520 1.403341 0.000000 29 C 2.789387 2.428073 1.403614 0.000000 30 C 2.416399 2.790432 2.413080 1.384166 0.000000 31 C 3.714699 2.449872 1.425135 2.452309 3.716427 32 H 12.407919 13.654681 13.876948 12.872871 11.546779 33 H 9.500635 10.852772 11.424506 10.737283 9.369674 34 H 9.146399 10.436334 10.823675 9.986923 8.633135 35 H 11.652200 12.720151 12.663851 11.513798 10.329000 36 H 6.259733 7.332601 7.326228 6.229557 4.929820 37 H 2.864959 4.196357 5.252705 5.291904 4.307909 38 H 1.085660 2.131507 3.390169 3.874984 3.406499 39 H 2.148422 1.084687 2.157369 3.409600 3.875095 40 H 3.874225 3.409439 2.157314 1.084864 2.148153 41 H 3.394622 3.874938 3.400871 2.148088 1.084609 42 H 8.176703 9.328990 9.461150 8.458072 7.172893 43 H 7.588526 8.845522 9.234425 8.445795 7.121503 31 32 33 34 35 31 C 0.000000 32 H 15.230604 0.000000 33 H 12.838823 4.162101 0.000000 34 H 12.212089 4.901587 3.576394 0.000000 35 H 13.896482 5.355811 6.996597 4.277316 0.000000 36 H 8.640112 6.711376 5.465224 4.527540 5.947380 37 H 6.578924 10.630776 7.204195 7.194713 10.488283 38 H 4.579372 12.405676 9.216961 9.047271 11.897300 39 H 2.669849 14.540743 11.566359 11.252046 13.693907 40 H 2.673042 13.217549 11.374673 10.505023 11.650084 41 H 4.597391 10.798131 8.946539 8.070067 9.449506 42 H 10.781456 4.599202 3.839694 4.489096 6.087839 43 H 10.607385 5.164362 2.775959 4.394002 7.145813 36 37 38 39 40 36 H 0.000000 37 H 5.547789 0.000000 38 H 6.610347 2.181991 0.000000 39 H 8.335059 4.638059 2.457171 0.000000 40 H 6.555326 6.319810 4.959790 4.303036 0.000000 41 H 4.116774 4.794560 4.298349 4.959619 2.483638 42 H 2.732571 6.931784 8.332806 10.253626 8.814858 43 H 3.404894 5.874731 7.524270 9.655937 9.000378 41 42 43 41 H 0.000000 42 H 6.454168 0.000000 43 H 6.634332 1.783452 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): 0.3457561 0.0570061 0.0542733 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 2809.8113782054 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.000497 0.000919 -0.000898 Rot= 1.000000 -0.000033 -0.000000 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3157 473. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3204 984. EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539356 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000066374 -0.000012140 0.000053764 2 9 0.000004933 -0.000007146 0.000007872 3 9 0.000008159 -0.000011475 -0.000025778 4 8 -0.000171241 -0.000098777 0.000023220 5 1 0.000159889 0.000010470 -0.000021398 6 7 -0.000017074 -0.000120075 -0.000033171 7 7 -0.000060974 0.000143819 0.000038851 8 7 -0.000019363 0.000047285 -0.000111978 9 7 -0.000016749 0.000008014 -0.000051705 10 7 -0.000015608 0.000120229 -0.000021801 11 6 0.000035630 -0.000032895 0.000141893 12 6 0.000009182 -0.000039346 -0.000045546 13 6 0.000015438 -0.000001243 0.000047602 14 6 0.000032108 0.000069830 -0.000021370 15 6 0.000010473 -0.000020604 0.000026849 16 6 0.000023306 -0.000031701 -0.000027175 17 6 -0.000015235 -0.000034584 -0.000044000 18 6 -0.000042748 0.000035876 -0.000034242 19 6 0.000022080 0.000017584 0.000013541 20 6 0.000025110 0.000019736 -0.000010477 21 6 0.000026789 0.000041360 -0.000021076 22 6 0.000054241 0.000010837 0.000021192 23 6 0.000047020 -0.000042603 0.000026470 24 6 -0.000030206 -0.000023497 0.000025229 25 6 -0.000008876 0.000016330 -0.000002021 26 6 0.000014923 -0.000066646 -0.000006338 27 6 -0.000017385 -0.000050920 0.000100102 28 6 -0.000011183 0.000135403 -0.000047229 29 6 -0.000003800 0.000058509 -0.000015776 30 6 0.000000226 0.000039931 -0.000042301 31 6 0.000022121 -0.000259070 0.000047112 32 1 -0.000014188 -0.000030338 0.000069388 33 1 0.000016839 0.000061786 -0.000037425 34 1 -0.000004641 0.000056095 0.000004411 35 1 0.000016438 -0.000032780 0.000032194 36 1 0.000004984 -0.000048185 -0.000000486 37 1 0.000004635 0.000046196 -0.000032701 38 1 -0.000007864 0.000067040 0.000018888 39 1 0.000003628 0.000036181 -0.000043973 40 1 0.000005407 -0.000052758 -0.000017876 41 1 -0.000008335 -0.000027564 0.000038132 42 1 -0.000008458 -0.000042996 -0.000004914 43 1 -0.000023258 0.000044829 -0.000015953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259070 RMS 0.000053360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260775 RMS 0.000038533 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= -5.29D-07 DEPred=-1.85D-06 R= 2.86D-01 Trust test= 2.86D-01 RLast= 1.04D-02 DXMaxT set to 2.85D-01 ITU= 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00580 0.00865 0.01008 0.01167 0.01181 Eigenvalues --- 0.01321 0.01481 0.01561 0.01671 0.01675 Eigenvalues --- 0.01754 0.01800 0.01827 0.02003 0.02043 Eigenvalues --- 0.02046 0.02061 0.02095 0.02122 0.02131 Eigenvalues --- 0.02164 0.02172 0.02173 0.02181 0.02205 Eigenvalues --- 0.02209 0.02213 0.02263 0.02274 0.02292 Eigenvalues --- 0.02325 0.02429 0.02453 0.02477 0.02553 Eigenvalues --- 0.03448 0.05055 0.05493 0.06863 0.07020 Eigenvalues --- 0.07701 0.08100 0.09339 0.12657 0.14293 Eigenvalues --- 0.15554 0.15981 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16012 0.16013 0.16049 Eigenvalues --- 0.16656 0.17446 0.19354 0.22040 0.22359 Eigenvalues --- 0.22623 0.22945 0.23494 0.23548 0.23655 Eigenvalues --- 0.23718 0.23894 0.24713 0.24922 0.24979 Eigenvalues --- 0.24998 0.25010 0.25125 0.25576 0.26052 Eigenvalues --- 0.26412 0.26590 0.28152 0.31846 0.33133 Eigenvalues --- 0.34200 0.34390 0.34837 0.34900 0.34964 Eigenvalues --- 0.35049 0.35141 0.35177 0.35303 0.35436 Eigenvalues --- 0.35604 0.35688 0.36228 0.36783 0.37159 Eigenvalues --- 0.39784 0.41263 0.41431 0.41788 0.42273 Eigenvalues --- 0.43555 0.43893 0.44189 0.45168 0.45206 Eigenvalues --- 0.46204 0.46306 0.46682 0.46877 0.48202 Eigenvalues --- 0.48863 0.49455 0.50704 0.50981 0.51308 Eigenvalues --- 0.53049 0.53706 0.54192 0.55231 0.56116 Eigenvalues --- 0.58790 0.64421 1.22429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.84498351D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61943 0.42251 0.05758 -0.09168 -0.00785 Iteration 1 RMS(Cart)= 0.00193026 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000209 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 3.38283 0.00002 -0.00008 0.00014 0.00006 3.38288 R2 3.20541 -0.00002 -0.00007 0.00004 -0.00003 3.20538 R3 2.54482 -0.00001 0.00007 -0.00009 -0.00002 2.54480 R4 2.58155 -0.00002 0.00008 -0.00017 -0.00008 2.58147 R5 1.82697 -0.00016 0.00003 -0.00022 -0.00019 1.82678 R6 2.68105 0.00009 -0.00013 0.00026 0.00014 2.68118 R7 2.57160 0.00004 -0.00002 0.00007 0.00005 2.57165 R8 2.49547 -0.00009 0.00010 -0.00019 -0.00009 2.49538 R9 2.57332 -0.00007 0.00001 -0.00008 -0.00007 2.57326 R10 2.50337 -0.00001 0.00003 -0.00005 -0.00002 2.50335 R11 2.55485 0.00004 -0.00005 0.00009 0.00004 2.55489 R12 2.72431 -0.00004 0.00005 -0.00009 -0.00005 2.72426 R13 2.53651 -0.00000 0.00005 -0.00007 -0.00002 2.53648 R14 2.54255 0.00005 -0.00004 0.00011 0.00007 2.54262 R15 2.20825 0.00002 -0.00000 0.00001 0.00001 2.20826 R16 2.04326 -0.00008 0.00006 -0.00020 -0.00014 2.04312 R17 2.04176 -0.00007 0.00004 -0.00017 -0.00013 2.04164 R18 2.92852 -0.00008 0.00002 -0.00015 -0.00013 2.92839 R19 2.05752 -0.00004 0.00005 -0.00014 -0.00009 2.05742 R20 2.06661 -0.00005 0.00004 -0.00014 -0.00010 2.06651 R21 2.95294 0.00002 -0.00012 0.00021 0.00009 2.95303 R22 2.78896 0.00001 -0.00003 0.00003 -0.00000 2.78896 R23 2.63808 0.00002 0.00003 -0.00003 0.00000 2.63808 R24 2.63548 0.00002 -0.00015 0.00021 0.00006 2.63554 R25 2.62420 0.00001 -0.00001 0.00002 0.00001 2.62421 R26 2.04707 -0.00006 0.00002 -0.00012 -0.00010 2.04697 R27 2.64118 0.00002 -0.00006 0.00011 0.00005 2.64123 R28 2.59611 0.00003 0.00009 -0.00008 0.00000 2.59612 R29 2.05650 -0.00005 0.00004 -0.00012 -0.00009 2.05641 R30 2.58219 0.00001 0.00006 -0.00007 -0.00000 2.58219 R31 2.61140 0.00006 -0.00001 0.00008 0.00007 2.61147 R32 2.05014 -0.00005 0.00007 -0.00015 -0.00008 2.05006 R33 2.64302 -0.00001 0.00006 -0.00008 -0.00003 2.64299 R34 2.04391 -0.00006 0.00004 -0.00015 -0.00010 2.04381 R35 2.76987 0.00001 -0.00002 0.00003 0.00002 2.76989 R36 2.65054 0.00003 -0.00000 0.00003 0.00003 2.65057 R37 2.65148 0.00000 -0.00004 0.00005 0.00001 2.65150 R38 2.61636 0.00000 0.00003 -0.00003 -0.00000 2.61636 R39 2.05160 -0.00007 0.00004 -0.00016 -0.00012 2.05148 R40 2.65193 -0.00001 -0.00002 0.00003 0.00000 2.65193 R41 2.04976 -0.00006 0.00003 -0.00014 -0.00010 2.04966 R42 2.65245 0.00003 -0.00001 0.00003 0.00003 2.65247 R43 2.69311 -0.00003 0.00003 -0.00007 -0.00004 2.69307 R44 2.61570 -0.00001 0.00004 -0.00006 -0.00002 2.61568 R45 2.05010 -0.00006 0.00003 -0.00013 -0.00010 2.04999 R46 2.04961 -0.00005 0.00004 -0.00014 -0.00009 2.04952 A1 1.54812 0.00003 0.00002 0.00001 0.00004 1.54815 A2 1.88811 0.00003 0.00002 0.00011 0.00012 1.88824 A3 1.78247 -0.00010 0.00011 -0.00037 -0.00026 1.78221 A4 1.77415 -0.00014 0.00018 -0.00051 -0.00034 1.77381 A5 1.91511 0.00008 -0.00008 0.00026 0.00018 1.91528 A6 2.10136 -0.00009 0.00009 -0.00027 -0.00018 2.10118 A7 2.25786 0.00001 0.00000 -0.00002 -0.00002 2.25784 A8 1.95537 0.00002 0.00001 0.00003 0.00004 1.95541 A9 2.02291 0.00014 -0.00019 0.00056 0.00037 2.02328 A10 2.14630 -0.00007 0.00008 -0.00024 -0.00016 2.14614 A11 2.11393 -0.00008 0.00011 -0.00032 -0.00021 2.11372 A12 1.92998 0.00002 -0.00002 0.00006 0.00004 1.93002 A13 2.21755 -0.00001 0.00005 -0.00008 -0.00003 2.21752 A14 2.13565 -0.00001 -0.00003 0.00002 -0.00001 2.13564 A15 1.94778 -0.00007 0.00001 -0.00017 -0.00016 1.94762 A16 1.88048 -0.00000 -0.00020 0.00013 -0.00007 1.88042 A17 1.91324 0.00005 0.00016 0.00003 0.00020 1.91344 A18 1.92532 0.00001 -0.00016 0.00014 -0.00002 1.92530 A19 1.88400 0.00003 0.00015 -0.00005 0.00009 1.88409 A20 1.91307 -0.00001 0.00004 -0.00009 -0.00005 1.91302 A21 1.81941 0.00004 0.00024 -0.00023 0.00001 1.81942 A22 1.93840 0.00000 0.00019 -0.00013 0.00006 1.93846 A23 1.95625 -0.00001 0.00017 -0.00004 0.00013 1.95638 A24 1.89788 -0.00006 -0.00027 0.00013 -0.00015 1.89773 A25 1.94135 -0.00002 -0.00021 0.00012 -0.00010 1.94126 A26 1.90864 0.00005 -0.00012 0.00016 0.00003 1.90867 A27 2.09055 0.00002 0.00021 -0.00019 0.00002 2.09057 A28 2.11406 0.00000 -0.00024 0.00023 -0.00000 2.11405 A29 2.07178 -0.00002 0.00002 -0.00006 -0.00004 2.07174 A30 2.08251 0.00003 -0.00008 0.00017 0.00008 2.08259 A31 2.12310 -0.00001 0.00006 -0.00011 -0.00004 2.12305 A32 2.07561 -0.00001 0.00002 -0.00004 -0.00002 2.07559 A33 2.06982 -0.00000 -0.00002 0.00002 -0.00000 2.06982 A34 2.08733 0.00002 -0.00003 0.00009 0.00005 2.08739 A35 2.12510 -0.00002 0.00006 -0.00012 -0.00006 2.12504 A36 2.04737 0.00000 0.00007 -0.00010 -0.00003 2.04734 A37 2.07878 -0.00001 -0.00003 0.00002 -0.00001 2.07877 A38 2.15598 0.00001 -0.00003 0.00008 0.00005 2.15603 A39 2.13386 0.00000 -0.00020 0.00028 0.00008 2.13394 A40 2.06606 -0.00000 -0.00021 0.00026 0.00005 2.06610 A41 2.11174 -0.00000 0.00007 -0.00006 0.00001 2.11176 A42 2.10351 0.00001 0.00014 -0.00020 -0.00005 2.10345 A43 2.23382 0.00010 0.00005 0.00019 0.00024 2.23405 A44 2.04407 -0.00004 -0.00008 -0.00001 -0.00010 2.04398 A45 2.00514 -0.00005 0.00004 -0.00018 -0.00014 2.00499 A46 1.96533 -0.00004 -0.00001 -0.00006 -0.00007 1.96527 A47 2.18479 0.00008 0.00003 0.00012 0.00015 2.18494 A48 2.13170 -0.00004 -0.00002 -0.00005 -0.00007 2.13163 A49 1.95047 -0.00000 0.00001 -0.00001 -0.00001 1.95047 A50 2.09949 -0.00000 -0.00002 0.00000 -0.00001 2.09948 A51 2.23319 0.00000 0.00001 0.00000 0.00001 2.23320 A52 2.00532 -0.00001 -0.00003 0.00002 -0.00001 2.00531 A53 2.09418 0.00002 0.00001 0.00003 0.00004 2.09422 A54 2.18366 -0.00001 0.00002 -0.00005 -0.00003 2.18363 A55 2.12207 -0.00001 0.00002 -0.00005 -0.00004 2.12203 A56 2.08570 0.00001 -0.00002 0.00005 0.00002 2.08572 A57 2.07542 0.00000 0.00001 0.00000 0.00001 2.07543 A58 2.10857 0.00001 -0.00000 0.00001 0.00001 2.10857 A59 2.10135 0.00000 0.00001 0.00002 0.00002 2.10137 A60 2.07327 -0.00001 -0.00000 -0.00002 -0.00003 2.07324 A61 2.09174 -0.00002 -0.00001 -0.00004 -0.00004 2.09169 A62 2.10230 0.00001 0.00001 -0.00001 0.00000 2.10230 A63 2.08915 0.00001 -0.00001 0.00005 0.00004 2.08919 A64 2.09038 0.00002 0.00000 0.00005 0.00005 2.09043 A65 2.09484 -0.00007 -0.00004 -0.00004 -0.00008 2.09476 A66 2.09796 0.00005 0.00004 -0.00001 0.00003 2.09799 A67 2.09263 -0.00000 0.00000 -0.00002 -0.00002 2.09261 A68 2.08842 0.00001 -0.00001 0.00004 0.00004 2.08846 A69 2.10213 -0.00001 0.00000 -0.00002 -0.00002 2.10212 A70 2.10763 -0.00001 -0.00001 0.00000 -0.00001 2.10762 A71 2.07318 0.00001 0.00001 0.00002 0.00003 2.07320 A72 2.10238 0.00000 -0.00000 -0.00002 -0.00002 2.10236 A73 3.13740 0.00026 0.00271 0.00040 0.00311 3.14051 A74 3.14172 -0.00000 -0.00004 -0.00004 -0.00009 3.14163 D1 -0.01293 -0.00003 -0.00023 -0.00074 -0.00097 -0.01390 D2 3.07330 -0.00002 -0.00012 -0.00055 -0.00068 3.07263 D3 0.00410 0.00003 0.00028 0.00064 0.00092 0.00502 D4 3.13760 0.00001 0.00008 0.00021 0.00029 3.13789 D5 -2.98344 0.00003 -0.00022 0.00046 0.00025 -2.98319 D6 -0.94255 -0.00002 -0.00031 0.00041 0.00011 -0.94244 D7 1.19817 0.00003 -0.00020 0.00049 0.00029 1.19845 D8 0.00430 -0.00002 -0.00006 -0.00033 -0.00039 0.00391 D9 3.13563 0.00001 -0.00005 0.00019 0.00014 3.13578 D10 -0.01336 0.00001 0.00006 0.00006 0.00012 -0.01324 D11 3.13147 0.00001 -0.00004 0.00031 0.00026 3.13173 D12 -0.01422 -0.00002 0.00002 -0.00039 -0.00037 -0.01459 D13 -3.02609 -0.00002 -0.00008 -0.00015 -0.00024 -3.02632 D14 0.00616 0.00002 0.00002 0.00045 0.00048 0.00663 D15 -3.12538 -0.00000 0.00002 -0.00006 -0.00005 -3.12543 D16 0.01838 0.00001 -0.00006 0.00022 0.00016 0.01854 D17 -3.12628 0.00000 0.00005 -0.00002 0.00003 -3.12625 D18 3.01514 -0.00000 0.00006 -0.00006 0.00000 3.01514 D19 -0.12952 -0.00001 0.00017 -0.00030 -0.00013 -0.12965 D20 1.71629 -0.00003 -0.00022 -0.00024 -0.00045 1.71584 D21 -0.39983 0.00001 0.00011 -0.00039 -0.00029 -0.40012 D22 -2.48063 -0.00000 0.00008 -0.00039 -0.00031 -2.48094 D23 -1.26713 -0.00003 -0.00034 0.00003 -0.00030 -1.26743 D24 2.89993 0.00000 -0.00001 -0.00013 -0.00014 2.89979 D25 0.81913 -0.00001 -0.00004 -0.00012 -0.00016 0.81898 D26 0.01838 0.00002 0.00012 0.00063 0.00074 0.01912 D27 -3.06978 0.00001 0.00001 0.00044 0.00045 -3.06933 D28 -0.01559 -0.00000 0.00010 -0.00013 -0.00003 -0.01562 D29 3.13254 -0.00001 -0.00001 -0.00027 -0.00028 3.13226 D30 1.18732 0.00004 0.00190 -0.00004 0.00186 1.18919 D31 -0.88147 0.00004 0.00168 0.00018 0.00186 -0.87961 D32 -2.98432 0.00004 0.00214 -0.00017 0.00198 -2.98234 D33 -3.00600 -0.00000 0.00155 0.00011 0.00166 -3.00434 D34 1.20839 0.00000 0.00133 0.00033 0.00166 1.21005 D35 -0.89445 0.00000 0.00179 -0.00002 0.00177 -0.89268 D36 -0.91614 -0.00000 0.00160 0.00005 0.00165 -0.91449 D37 -2.98494 0.00001 0.00138 0.00027 0.00165 -2.98329 D38 1.19540 0.00000 0.00184 -0.00007 0.00176 1.19717 D39 -0.09223 0.00002 0.00050 -0.00004 0.00046 -0.09176 D40 -3.10712 0.00003 0.00059 0.00011 0.00070 -3.10642 D41 1.90003 0.00003 0.00074 -0.00032 0.00042 1.90045 D42 -1.11487 0.00004 0.00083 -0.00017 0.00066 -1.11421 D43 -2.26022 -0.00001 0.00024 -0.00001 0.00023 -2.25999 D44 1.00806 0.00001 0.00033 0.00014 0.00047 1.00854 D45 0.21391 0.00000 0.00006 0.00004 0.00010 0.21401 D46 -2.94802 -0.00000 0.00002 -0.00006 -0.00004 -2.94806 D47 -1.81528 -0.00003 -0.00022 0.00028 0.00006 -1.81522 D48 1.30597 -0.00003 -0.00026 0.00018 -0.00007 1.30590 D49 2.37142 0.00003 0.00034 -0.00005 0.00028 2.37170 D50 -0.79052 0.00003 0.00030 -0.00015 0.00015 -0.79037 D51 -3.03493 -0.00001 0.00010 -0.00022 -0.00012 -3.03505 D52 0.03851 0.00001 0.00014 0.00005 0.00019 0.03870 D53 -0.01698 -0.00002 -0.00001 -0.00035 -0.00035 -0.01733 D54 3.05647 -0.00000 0.00004 -0.00008 -0.00004 3.05642 D55 -0.00932 0.00002 -0.00020 0.00028 0.00008 -0.00924 D56 3.06712 0.00000 -0.00014 0.00027 0.00013 3.06725 D57 -3.02554 0.00003 -0.00013 0.00044 0.00031 -3.02523 D58 0.05089 0.00002 -0.00006 0.00043 0.00037 0.05126 D59 -3.13644 0.00001 -0.00008 0.00030 0.00022 -3.13622 D60 -0.04142 0.00000 0.00008 -0.00004 0.00004 -0.04138 D61 0.07143 -0.00000 -0.00012 0.00004 -0.00008 0.07135 D62 -3.11673 -0.00001 0.00004 -0.00030 -0.00026 -3.11698 D63 -3.12400 0.00000 0.00008 -0.00000 0.00008 -3.12392 D64 0.06526 -0.00000 -0.00002 0.00001 -0.00000 0.06526 D65 0.06462 0.00001 -0.00008 0.00034 0.00026 0.06487 D66 -3.02930 0.00001 -0.00018 0.00036 0.00018 -3.02913 D67 -0.03015 -0.00001 0.00001 -0.00026 -0.00025 -0.03040 D68 3.06148 -0.00001 0.00011 -0.00028 -0.00017 3.06131 D69 3.04756 -0.00001 0.00012 -0.00012 -0.00000 3.04756 D70 -0.02716 -0.00000 0.00006 -0.00012 -0.00006 -0.02722 D71 0.03830 -0.00001 -0.00012 -0.00006 -0.00018 0.03813 D72 3.11954 0.00001 -0.00001 0.00015 0.00014 3.11969 D73 -3.08333 -0.00000 -0.00008 0.00004 -0.00005 -3.08338 D74 -0.00209 0.00001 0.00004 0.00024 0.00027 -0.00182 D75 0.00547 -0.00002 -0.00028 -0.00045 -0.00073 0.00474 D76 3.14015 -0.00002 -0.00016 -0.00030 -0.00046 3.13969 D77 -3.12725 0.00000 -0.00007 0.00003 -0.00004 -3.12729 D78 0.00742 0.00001 0.00006 0.00017 0.00023 0.00765 D79 -3.11109 0.00001 -0.00006 0.00046 0.00041 -3.11069 D80 0.02881 0.00001 -0.00006 0.00042 0.00035 0.02916 D81 0.03774 0.00001 -0.00018 0.00031 0.00013 0.03787 D82 -3.10554 0.00000 -0.00019 0.00026 0.00007 -3.10546 D83 3.14121 -0.00000 -0.00001 -0.00001 -0.00002 3.14118 D84 0.00319 0.00000 -0.00002 0.00002 -0.00000 0.00319 D85 0.00129 0.00000 -0.00000 0.00003 0.00003 0.00132 D86 -3.13672 0.00000 -0.00001 0.00006 0.00005 -3.13667 D87 -3.14113 0.00000 0.00001 0.00002 0.00003 -3.14110 D88 0.00040 0.00000 0.00001 0.00003 0.00005 0.00044 D89 -0.00117 -0.00000 0.00000 -0.00003 -0.00002 -0.00120 D90 3.14035 -0.00000 0.00001 -0.00002 -0.00001 3.14034 D91 -0.00058 -0.00000 -0.00000 -0.00002 -0.00002 -0.00059 D92 -3.14075 -0.00000 -0.00000 -0.00000 -0.00001 -3.14076 D93 3.13749 -0.00000 0.00001 -0.00005 -0.00004 3.13745 D94 -0.00268 -0.00000 0.00001 -0.00003 -0.00002 -0.00271 D95 -0.00026 -0.00000 0.00000 -0.00001 -0.00001 -0.00027 D96 -3.14086 0.00000 0.00000 0.00001 0.00001 -3.14085 D97 3.13992 -0.00000 0.00000 -0.00002 -0.00002 3.13990 D98 -0.00068 -0.00000 0.00001 -0.00000 0.00000 -0.00068 D99 0.00038 0.00000 -0.00000 0.00001 0.00001 0.00039 D100 -3.14107 0.00000 -0.00001 0.00001 0.00000 -3.14106 D101 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D102 -0.00047 -0.00000 -0.00001 -0.00001 -0.00002 -0.00049 D103 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D104 -3.14117 -0.00000 -0.00001 -0.00001 -0.00001 -3.14118 D105 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D106 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 Item Value Threshold Converged? Maximum Force 0.000261 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.011519 0.000006 NO RMS Displacement 0.001930 0.000004 NO Predicted change in Energy=-9.225120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.203331 5.351772 7.781833 2 9 0 0.041670 7.358455 1.082264 3 9 0 2.838359 10.170977 4.825750 4 8 0 2.578335 5.935339 5.056983 5 1 0 1.627214 5.762669 5.063747 6 7 0 4.923787 6.182225 1.629041 7 7 0 4.782281 8.223254 2.627703 8 7 0 4.642586 7.224392 3.542585 9 7 0 1.783891 7.730105 8.792158 10 7 0 0.050581 9.111647 16.070833 11 6 0 4.951693 7.537326 1.507135 12 6 0 4.716653 6.024682 2.923642 13 6 0 4.291159 7.529149 4.907095 14 6 0 2.774815 7.336557 5.162021 15 6 0 1.978877 8.099900 4.054886 16 6 0 1.297505 7.381514 3.070760 17 6 0 0.700489 8.065579 2.020027 18 6 0 0.720692 9.461090 1.944888 19 6 0 1.424470 10.134230 2.913869 20 6 0 2.055920 9.487584 3.938693 21 6 0 2.386090 7.853668 6.488534 22 6 0 2.104269 7.133009 7.633508 23 6 0 1.824755 5.506396 9.428016 24 6 0 1.637378 6.843356 9.793445 25 6 0 1.298174 7.309429 11.141100 26 6 0 1.173444 6.418153 12.216934 27 6 0 0.852840 6.875948 13.483632 28 6 0 0.649747 8.247580 13.699855 29 6 0 0.773300 9.147644 12.629905 30 6 0 1.094066 8.679011 11.367613 31 6 0 0.320486 8.722998 15.002357 32 1 0 5.110502 8.039922 0.563148 33 1 0 4.617084 5.091064 3.458132 34 1 0 1.274395 6.298553 3.071198 35 1 0 0.150709 9.957315 1.161899 36 1 0 2.326092 8.930997 6.601023 37 1 0 1.746603 4.628341 10.054621 38 1 0 1.330667 5.354118 12.069868 39 1 0 0.758624 6.181640 14.311572 40 1 0 0.616396 10.207609 12.799223 41 1 0 1.192190 9.366460 10.534513 42 1 0 4.578965 8.561057 5.101227 43 1 0 4.833919 6.863280 5.583767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320094 0.000000 3 F 5.689150 5.453937 0.000000 4 O 2.811759 4.925273 4.249907 0.000000 5 H 2.808690 4.573040 4.577849 0.966692 0.000000 6 N 6.778450 5.051489 5.520697 4.160875 4.779187 7 N 6.439057 5.060598 3.521913 3.999166 4.684361 8 N 5.237165 5.219155 3.685663 2.866389 3.680087 9 N 2.617853 7.913022 4.775160 4.219462 4.218578 10 N 9.352994 15.090757 11.633820 11.738116 11.612810 11 C 7.190409 4.931616 4.734501 4.560768 5.181801 12 C 5.511046 5.198566 4.933332 3.021842 3.767404 13 C 4.167028 5.719845 3.016041 2.344453 3.200250 14 C 3.336073 4.910700 2.855005 1.418820 1.950326 15 C 4.636025 3.624774 2.371139 2.459446 2.569848 16 C 5.209087 2.351971 3.638038 2.770745 2.588700 17 C 6.543829 1.346650 4.107952 4.157803 3.927652 18 C 7.290723 2.371975 3.645246 5.056371 4.922132 19 C 6.868450 3.601644 2.378175 4.853352 4.875821 20 C 5.647690 4.092625 1.366055 3.760576 3.914656 21 C 2.822323 5.913484 2.887788 2.401309 2.641626 22 C 1.790146 6.871967 4.201386 2.880561 2.951116 23 C 1.696215 8.732759 6.630728 4.456210 4.376247 24 C 2.567432 8.871092 6.098640 4.913651 4.851600 25 C 3.992042 10.137129 7.102413 6.367371 6.279725 26 C 4.676319 11.231472 8.454895 7.312437 7.197475 27 C 6.054539 12.437232 9.474092 8.652774 8.528394 28 C 6.769218 12.663487 9.340194 9.152331 9.039501 29 C 6.321190 11.708309 8.137354 8.421770 8.332705 30 C 5.015855 10.423042 6.932856 7.039520 6.966205 31 C 8.188177 13.989593 10.582989 10.572578 10.452132 32 H 8.233299 5.140713 5.279565 5.570968 6.129810 33 H 4.958686 5.632071 5.553356 2.724999 3.459534 34 H 4.893813 2.568824 4.529912 2.403233 2.093301 35 H 8.321527 2.602365 4.548947 6.102568 5.916041 36 H 3.770973 6.176421 2.225211 3.379593 3.590258 37 H 2.428480 9.532235 7.697652 5.232247 5.119548 38 H 4.375932 11.243056 8.829071 7.146681 7.024285 39 H 6.738942 13.300883 10.498615 9.435011 9.297970 40 H 7.160427 12.072080 8.277363 9.057802 8.978687 41 H 4.971657 9.731433 5.995590 6.610396 6.565504 42 H 4.809241 6.179430 2.386931 3.301344 4.067581 43 H 3.746485 6.593510 3.936713 2.495242 3.429974 6 7 8 9 10 6 N 0.000000 7 N 2.276653 0.000000 8 N 2.197006 1.361708 0.000000 9 N 7.972773 6.872703 5.998825 0.000000 10 N 15.520792 14.279214 13.476098 7.608688 0.000000 11 C 1.360860 1.324715 2.082434 7.946300 15.446704 12 C 1.320498 2.219370 1.351991 6.778572 14.288114 13 C 3.600008 2.432819 1.441619 4.628228 12.046404 14 C 4.293310 3.352449 2.474616 3.783478 11.383082 15 C 4.270210 3.148197 2.850319 4.755682 12.211672 16 C 4.082495 3.612270 3.381845 5.752606 13.173840 17 C 4.640704 4.129789 4.308817 6.866445 14.104672 18 C 5.340105 4.300579 4.789228 7.142255 14.146146 19 C 5.432710 3.874096 4.383915 6.361075 13.267966 20 C 4.948186 3.278761 3.459738 5.169029 12.302501 21 C 5.731343 4.558985 3.763825 2.384238 9.942714 22 C 6.701290 5.780871 4.815294 1.342250 8.906239 23 C 8.419308 7.897628 6.747590 2.313194 7.763539 24 C 8.825818 7.946219 6.946201 1.345498 6.860661 25 C 10.241822 9.244026 8.302395 2.435245 5.395066 26 C 11.234955 10.403627 9.377063 3.717924 4.834073 27 C 12.553294 11.623551 10.644623 4.858639 3.512203 28 C 12.970646 11.818248 10.961743 5.063552 2.593674 29 C 12.125975 10.815289 10.062290 4.214145 3.516191 30 C 10.758275 9.497193 8.714297 2.830062 4.836973 31 C 14.369812 13.163944 12.339074 6.457087 1.168561 32 H 2.149890 2.098506 3.124273 8.881381 16.347467 33 H 2.151807 3.244613 2.135151 6.591156 14.003508 34 H 3.925736 4.025720 3.524783 5.919317 13.356711 35 H 6.103425 5.158198 5.771784 8.114715 14.933234 36 H 6.246949 4.724515 4.199130 2.556794 9.741041 37 H 9.137803 8.791920 7.585039 3.349051 7.692290 38 H 11.072810 10.454666 9.337092 4.073586 5.636076 39 H 13.348976 12.524807 11.495372 5.823474 3.490167 40 H 12.630530 11.169247 10.525927 4.853622 3.496385 41 H 10.167183 8.758614 8.085837 2.462432 5.658536 42 H 4.223011 2.504750 2.054285 4.703816 11.880305 43 H 4.013947 3.254306 2.081690 4.510856 11.743680 11 12 13 14 15 11 C 0.000000 12 C 2.085624 0.000000 13 C 3.463538 2.525579 0.000000 14 C 4.258791 3.240693 1.549638 0.000000 15 C 3.955397 3.616858 2.529559 1.562677 0.000000 16 C 3.977725 3.681469 3.515094 2.560828 1.396012 17 C 4.314492 4.594709 4.638516 3.834896 2.403353 18 C 4.668390 5.360463 5.025465 4.368410 2.808551 19 C 4.600447 5.265638 4.356295 3.834656 2.397454 20 C 4.254584 4.483472 3.125631 2.576870 1.394670 21 C 5.612195 4.635210 2.497109 1.475855 2.479737 22 C 6.767846 5.498707 3.517491 2.568913 3.709061 23 C 8.754586 7.137126 5.532938 4.738229 5.968294 24 C 8.951492 7.572738 5.602614 4.794486 5.884436 25 C 10.305990 8.992396 6.918747 6.158782 7.162586 26 C 11.411727 9.953614 8.024227 7.292439 8.372337 27 C 12.675744 11.276839 9.263137 8.553091 9.574303 28 C 12.948885 11.730634 9.544038 8.845366 9.737239 29 C 11.990334 10.932268 8.639252 7.940743 8.722508 30 C 10.649589 9.563956 7.299444 6.567836 7.388791 31 C 14.316945 13.134023 10.913563 10.236121 11.089889 32 H 1.081173 3.128616 4.449953 5.205745 4.690726 33 H 3.146832 1.080387 2.854816 3.367407 4.045905 34 H 4.183703 3.456286 3.739752 2.774933 2.169974 35 H 5.387483 6.278310 6.088169 5.454840 3.893784 36 H 5.897779 5.261614 2.948908 2.194155 2.700758 37 H 9.580935 7.849957 6.433233 5.685877 6.935596 38 H 11.377590 9.775889 8.049881 7.330346 8.497025 39 H 13.541540 12.057179 10.136014 9.439976 10.505634 40 H 12.386947 11.481990 9.108443 8.439702 9.097374 41 H 9.948525 9.028548 6.681853 5.957255 6.648956 42 H 3.755589 3.345749 1.088740 2.181296 2.840414 43 H 4.133659 2.791642 1.093551 2.154476 3.466695 16 17 18 19 20 16 C 0.000000 17 C 1.388673 0.000000 18 C 2.434119 1.397679 0.000000 19 C 2.760105 2.366944 1.373807 0.000000 20 C 2.400840 2.746010 2.399748 1.366434 0.000000 21 C 3.617890 4.780556 5.099223 4.347862 3.046373 22 C 4.640182 5.861011 6.300368 5.634220 4.381555 23 C 6.648967 7.917808 8.535558 8.000698 6.784981 24 C 6.752749 7.924495 8.324223 7.629138 6.437798 25 C 8.070662 9.171857 9.462211 8.699585 7.562620 26 C 9.197606 10.339953 10.722844 10.020942 8.872962 27 C 10.434617 11.526174 11.825524 11.075335 9.968646 28 C 10.683975 11.681357 11.817651 10.977119 9.939579 29 C 9.735053 10.665163 10.689743 9.787683 8.791920 30 C 8.400158 9.375957 9.462494 8.584440 7.534441 31 C 12.046458 13.004519 13.084435 12.220552 11.225016 32 H 4.610918 4.644498 4.816571 4.847561 4.777081 33 H 4.051645 5.124022 6.047223 5.993541 5.110762 34 H 1.083208 2.134645 3.402470 3.841834 3.396064 35 H 3.404943 2.148792 1.088206 2.173285 3.400155 36 H 3.990194 4.937313 4.953575 3.981934 2.733274 37 H 7.520370 8.801344 9.496090 9.022689 7.817449 38 H 9.224715 10.428252 10.943240 10.329113 9.150275 39 H 11.317506 12.435219 12.794182 12.081968 10.963980 40 H 10.153507 10.990288 10.880476 9.918598 9.005535 41 H 7.723905 8.627314 8.603076 7.662744 6.653236 42 H 4.035108 4.978139 5.065452 4.148523 2.928428 43 H 4.369210 5.588471 6.075252 5.426952 4.160591 21 22 23 24 25 21 C 0.000000 22 C 1.381932 0.000000 23 C 3.803332 2.438085 0.000000 24 C 3.536062 2.228725 1.398610 0.000000 25 C 4.808963 3.603348 2.542218 1.465762 0.000000 26 C 6.028747 4.731306 3.005591 2.503864 1.402623 27 C 7.227599 5.987997 4.389569 3.772803 2.423568 28 C 7.427867 6.337071 5.209928 4.267002 2.801395 29 C 6.480116 5.549254 4.961486 3.755248 2.423029 30 C 5.114286 4.165834 3.789648 2.478472 1.403112 31 C 8.803842 7.746605 6.609284 5.692102 4.226507 32 H 6.524363 7.736273 9.787786 9.934422 11.267677 33 H 4.668260 5.283705 6.603719 7.217019 8.658193 34 H 3.915666 4.711654 6.429583 6.754049 8.133004 35 H 6.147788 7.326310 9.536340 9.295725 10.388091 36 H 1.084846 2.085183 4.468905 3.876097 4.929340 37 H 4.850634 3.501868 1.081538 2.233033 2.927415 38 H 6.205880 4.841921 2.691968 2.737517 2.164926 39 H 8.163592 6.878401 5.043978 4.650113 3.408066 40 H 6.964025 6.192862 5.909871 4.625506 3.407879 41 H 4.481505 3.773065 4.065042 2.667102 2.147221 42 H 2.689557 3.817838 5.969734 5.798305 6.986432 43 H 2.791297 3.424205 5.066996 5.285798 6.601855 26 27 28 29 30 26 C 0.000000 27 C 1.384517 0.000000 28 C 2.412492 1.403343 0.000000 29 C 2.789406 2.428122 1.403629 0.000000 30 C 2.416429 2.790477 2.413070 1.384157 0.000000 31 C 3.714624 2.449800 1.425113 2.452324 3.716413 32 H 12.407308 13.653623 13.874961 12.870315 11.544551 33 H 9.504548 10.856610 11.427871 10.740202 9.372561 34 H 9.147076 10.436948 10.823920 9.986857 8.633053 35 H 11.652702 12.720570 12.663829 11.513399 10.328629 36 H 6.259508 7.332394 7.326023 6.229408 4.929682 37 H 2.864880 4.196269 5.252592 5.291835 4.307863 38 H 1.085595 2.131435 3.390078 3.874937 3.406473 39 H 2.148376 1.084631 2.157350 3.409604 3.875085 40 H 3.874189 3.409440 2.157305 1.084810 2.148089 41 H 3.394615 3.874933 3.400812 2.148026 1.084559 42 H 8.174528 9.326752 9.459039 8.456250 7.171194 43 H 7.589211 8.846299 9.235500 8.447190 7.122938 31 32 33 34 35 31 C 0.000000 32 H 15.228316 0.000000 33 H 12.842150 4.161749 0.000000 34 H 12.212307 4.902896 3.575097 0.000000 35 H 13.896425 5.351116 6.992967 4.277222 0.000000 36 H 8.639915 6.708419 5.465482 4.527195 5.947242 37 H 6.578763 10.632157 7.208844 7.195887 10.489296 38 H 4.579226 12.405857 9.221264 9.048270 11.898130 39 H 2.669767 14.539987 11.570403 11.252808 13.694494 40 H 2.673094 13.214287 11.377193 10.504673 11.649327 41 H 4.597340 10.795416 8.948971 8.069690 9.448793 42 H 10.779297 4.598726 3.839540 4.490003 6.089112 43 H 10.608462 5.164068 2.775985 4.393419 7.145517 36 37 38 39 40 36 H 0.000000 37 H 5.547612 0.000000 38 H 6.610082 2.181966 0.000000 39 H 8.334775 4.637938 2.457084 0.000000 40 H 6.555187 6.319687 4.959689 4.303005 0.000000 41 H 4.116759 4.794523 4.298299 4.959559 2.483542 42 H 2.731607 6.929982 8.330537 10.251199 8.813185 43 H 3.405797 5.874947 7.524616 9.656461 9.001935 41 42 43 41 H 0.000000 42 H 6.452869 0.000000 43 H 6.636112 1.783338 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): 0.3458387 0.0570014 0.0542754 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 2809.8802567770 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.000704 -0.000087 0.000303 Rot= 1.000000 0.000012 0.000005 0.000028 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3383 2687. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2901 2073. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539449 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 0.000015832 0.000004753 0.000019021 2 9 0.000006206 -0.000005386 0.000001894 3 9 0.000004281 -0.000013619 -0.000005922 4 8 -0.000075110 -0.000045283 0.000034477 5 1 0.000064464 0.000005751 -0.000011913 6 7 0.000017594 -0.000012103 -0.000014924 7 7 0.000024348 -0.000001972 0.000000271 8 7 -0.000016756 -0.000001933 0.000000260 9 7 0.000009497 0.000008475 -0.000008507 10 7 -0.000005287 0.000001901 0.000010757 11 6 -0.000018442 0.000016648 -0.000019400 12 6 0.000003649 -0.000007085 0.000020502 13 6 -0.000003752 0.000003361 0.000020371 14 6 0.000017817 0.000037545 -0.000003037 15 6 0.000002152 -0.000007172 0.000028123 16 6 0.000007027 -0.000004630 -0.000007730 17 6 -0.000011742 -0.000012453 -0.000021364 18 6 -0.000011007 0.000003650 -0.000016903 19 6 0.000008937 0.000012698 0.000010943 20 6 0.000002405 0.000002800 -0.000006472 21 6 0.000000679 -0.000008706 -0.000017426 22 6 -0.000009485 -0.000001178 -0.000002485 23 6 -0.000017162 -0.000017740 -0.000009851 24 6 0.000006906 0.000000135 0.000014549 25 6 -0.000003066 0.000007063 0.000000215 26 6 0.000008753 -0.000028688 -0.000010749 27 6 -0.000006911 -0.000008734 0.000032497 28 6 -0.000001155 -0.000008968 0.000003843 29 6 -0.000007199 0.000033581 0.000003771 30 6 -0.000003493 0.000001873 -0.000018174 31 6 -0.000000303 0.000004165 -0.000022328 32 1 -0.000001946 -0.000008211 0.000014386 33 1 0.000006821 0.000021898 -0.000004776 34 1 -0.000003887 0.000017608 -0.000000710 35 1 0.000002294 -0.000015163 0.000010210 36 1 0.000005107 -0.000009352 -0.000000866 37 1 -0.000002844 0.000014786 -0.000011745 38 1 -0.000001046 0.000023608 0.000005616 39 1 0.000000443 0.000013712 -0.000015623 40 1 -0.000000573 -0.000017646 -0.000005891 41 1 -0.000003804 -0.000006349 0.000011142 42 1 0.000002060 -0.000012391 -0.000004140 43 1 -0.000012301 0.000018748 -0.000001913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075110 RMS 0.000015840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063137 RMS 0.000009157 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= -9.25D-07 DEPred=-9.23D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.86D-03 DXMaxT set to 2.85D-01 ITU= 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00583 0.00846 0.01007 0.01133 0.01173 Eigenvalues --- 0.01319 0.01490 0.01565 0.01671 0.01728 Eigenvalues --- 0.01755 0.01800 0.01828 0.02005 0.02044 Eigenvalues --- 0.02048 0.02088 0.02105 0.02122 0.02131 Eigenvalues --- 0.02170 0.02172 0.02178 0.02188 0.02207 Eigenvalues --- 0.02209 0.02213 0.02263 0.02289 0.02311 Eigenvalues --- 0.02325 0.02437 0.02459 0.02477 0.02708 Eigenvalues --- 0.03389 0.05043 0.05492 0.06977 0.07048 Eigenvalues --- 0.07837 0.08304 0.09338 0.12606 0.14535 Eigenvalues --- 0.15692 0.15976 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16010 0.16013 0.16050 Eigenvalues --- 0.16610 0.17343 0.19865 0.22042 0.22380 Eigenvalues --- 0.22708 0.22954 0.23442 0.23541 0.23649 Eigenvalues --- 0.23769 0.23914 0.24687 0.24929 0.24971 Eigenvalues --- 0.24994 0.24999 0.25137 0.25651 0.26107 Eigenvalues --- 0.26415 0.26667 0.28086 0.32649 0.33566 Eigenvalues --- 0.34210 0.34417 0.34839 0.34901 0.35035 Eigenvalues --- 0.35125 0.35151 0.35192 0.35326 0.35431 Eigenvalues --- 0.35606 0.35750 0.36212 0.36447 0.37483 Eigenvalues --- 0.39575 0.40534 0.41423 0.41684 0.42272 Eigenvalues --- 0.43717 0.43933 0.44210 0.45140 0.45161 Eigenvalues --- 0.46127 0.46352 0.46664 0.46888 0.48353 Eigenvalues --- 0.48794 0.49504 0.50777 0.51027 0.51342 Eigenvalues --- 0.53075 0.53427 0.53714 0.54979 0.55912 Eigenvalues --- 0.58824 0.65161 1.22417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.84142211D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99433 0.01733 0.05366 -0.02523 -0.03317 RFO-DIIS coefs: -0.00692 Iteration 1 RMS(Cart)= 0.00065162 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38288 -0.00000 0.00001 0.00000 0.00001 3.38290 R2 3.20538 -0.00002 0.00003 -0.00006 -0.00003 3.20535 R3 2.54480 -0.00000 -0.00002 -0.00001 -0.00002 2.54477 R4 2.58147 -0.00001 0.00004 -0.00002 0.00001 2.58148 R5 1.82678 -0.00006 0.00007 -0.00019 -0.00012 1.82666 R6 2.68118 0.00004 0.00000 0.00013 0.00013 2.68131 R7 2.57165 0.00001 -0.00002 0.00003 0.00002 2.57167 R8 2.49538 0.00002 0.00000 -0.00002 -0.00001 2.49537 R9 2.57326 0.00001 0.00002 -0.00003 -0.00000 2.57325 R10 2.50335 0.00000 0.00000 -0.00000 -0.00000 2.50335 R11 2.55489 -0.00001 0.00000 0.00000 0.00001 2.55490 R12 2.72426 0.00001 -0.00001 0.00001 0.00000 2.72427 R13 2.53648 0.00000 0.00000 -0.00000 0.00000 2.53649 R14 2.54262 0.00001 -0.00002 0.00004 0.00002 2.54265 R15 2.20826 0.00001 -0.00000 0.00001 0.00001 2.20827 R16 2.04312 -0.00002 0.00004 -0.00010 -0.00006 2.04306 R17 2.04164 -0.00002 0.00004 -0.00011 -0.00008 2.04156 R18 2.92839 -0.00001 0.00000 -0.00007 -0.00006 2.92833 R19 2.05742 -0.00001 0.00003 -0.00008 -0.00005 2.05737 R20 2.06651 -0.00002 0.00004 -0.00010 -0.00007 2.06645 R21 2.95303 0.00000 -0.00007 0.00004 -0.00002 2.95301 R22 2.78896 -0.00002 0.00003 -0.00007 -0.00004 2.78892 R23 2.63808 0.00001 0.00000 0.00002 0.00002 2.63810 R24 2.63554 -0.00000 -0.00002 0.00003 0.00001 2.63555 R25 2.62421 0.00001 0.00000 0.00002 0.00002 2.62423 R26 2.04697 -0.00002 0.00003 -0.00010 -0.00006 2.04690 R27 2.64123 0.00000 -0.00000 0.00003 0.00003 2.64126 R28 2.59612 0.00002 -0.00001 0.00005 0.00003 2.59615 R29 2.05641 -0.00001 0.00003 -0.00008 -0.00005 2.05636 R30 2.58219 0.00000 -0.00002 0.00000 -0.00001 2.58217 R31 2.61147 -0.00000 -0.00002 0.00001 -0.00000 2.61147 R32 2.05006 -0.00001 0.00003 -0.00006 -0.00003 2.05003 R33 2.64299 0.00000 -0.00000 -0.00000 -0.00000 2.64299 R34 2.04381 -0.00002 0.00003 -0.00009 -0.00006 2.04375 R35 2.76989 0.00000 0.00000 0.00001 0.00001 2.76990 R36 2.65057 0.00001 -0.00001 0.00003 0.00002 2.65059 R37 2.65150 -0.00000 0.00000 0.00000 0.00001 2.65150 R38 2.61636 0.00001 -0.00001 0.00002 0.00001 2.61637 R39 2.05148 -0.00002 0.00004 -0.00011 -0.00007 2.05140 R40 2.65193 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.04966 -0.00002 0.00003 -0.00010 -0.00006 2.04959 R42 2.65247 0.00001 -0.00000 0.00002 0.00002 2.65249 R43 2.69307 -0.00001 0.00001 -0.00004 -0.00003 2.69304 R44 2.61568 0.00000 -0.00000 -0.00000 -0.00001 2.61567 R45 2.04999 -0.00002 0.00003 -0.00010 -0.00006 2.04993 R46 2.04952 -0.00001 0.00003 -0.00008 -0.00005 2.04947 A1 1.54815 0.00000 -0.00001 0.00002 0.00001 1.54816 A2 1.88824 0.00001 -0.00005 0.00012 0.00006 1.88830 A3 1.78221 -0.00001 0.00007 -0.00014 -0.00007 1.78214 A4 1.77381 0.00001 0.00008 -0.00013 -0.00005 1.77376 A5 1.91528 -0.00001 -0.00005 0.00006 0.00001 1.91529 A6 2.10118 0.00000 0.00001 -0.00005 -0.00003 2.10115 A7 2.25784 0.00000 0.00004 0.00001 0.00005 2.25789 A8 1.95541 -0.00000 -0.00000 -0.00000 -0.00000 1.95540 A9 2.02328 -0.00000 -0.00008 0.00016 0.00007 2.02336 A10 2.14614 0.00000 0.00004 -0.00007 -0.00003 2.14611 A11 2.11372 0.00000 0.00004 -0.00009 -0.00005 2.11368 A12 1.93002 0.00001 -0.00001 0.00005 0.00004 1.93006 A13 2.21752 0.00000 -0.00001 -0.00000 -0.00001 2.21751 A14 2.13564 -0.00001 0.00002 -0.00005 -0.00003 2.13561 A15 1.94762 0.00001 0.00002 -0.00002 -0.00001 1.94761 A16 1.88042 -0.00001 -0.00001 -0.00006 -0.00006 1.88035 A17 1.91344 0.00001 -0.00001 0.00013 0.00012 1.91356 A18 1.92530 0.00000 -0.00002 0.00001 -0.00001 1.92529 A19 1.88409 -0.00000 0.00000 0.00000 0.00001 1.88410 A20 1.91302 -0.00000 0.00002 -0.00007 -0.00005 1.91297 A21 1.81942 0.00002 0.00002 0.00011 0.00012 1.81954 A22 1.93846 0.00001 0.00001 0.00015 0.00016 1.93862 A23 1.95638 -0.00002 -0.00001 -0.00009 -0.00010 1.95628 A24 1.89773 -0.00001 0.00000 -0.00002 -0.00002 1.89771 A25 1.94126 -0.00000 0.00004 -0.00007 -0.00003 1.94123 A26 1.90867 0.00000 -0.00005 -0.00007 -0.00012 1.90855 A27 2.09057 0.00003 0.00005 0.00012 0.00016 2.09073 A28 2.11405 -0.00002 -0.00006 -0.00006 -0.00011 2.11394 A29 2.07174 -0.00001 0.00001 -0.00007 -0.00006 2.07168 A30 2.08259 0.00001 -0.00002 0.00007 0.00005 2.08264 A31 2.12305 -0.00000 0.00003 -0.00000 0.00003 2.12308 A32 2.07559 -0.00001 -0.00001 -0.00006 -0.00007 2.07552 A33 2.06982 -0.00000 0.00001 -0.00001 -0.00000 2.06982 A34 2.08739 0.00001 -0.00001 0.00005 0.00004 2.08743 A35 2.12504 -0.00001 0.00001 -0.00005 -0.00004 2.12500 A36 2.04734 0.00000 0.00000 0.00001 0.00001 2.04735 A37 2.07877 -0.00001 0.00000 -0.00005 -0.00005 2.07872 A38 2.15603 0.00001 -0.00001 0.00004 0.00003 2.15606 A39 2.13394 -0.00001 -0.00001 -0.00002 -0.00003 2.13391 A40 2.06610 -0.00002 -0.00005 -0.00006 -0.00010 2.06600 A41 2.11176 0.00001 0.00003 0.00002 0.00005 2.11180 A42 2.10345 0.00001 0.00001 0.00004 0.00005 2.10350 A43 2.23405 -0.00000 -0.00002 0.00004 0.00002 2.23407 A44 2.04398 0.00000 -0.00000 -0.00003 -0.00003 2.04394 A45 2.00499 0.00000 0.00003 -0.00001 0.00001 2.00501 A46 1.96527 0.00000 0.00001 -0.00001 -0.00000 1.96526 A47 2.18494 -0.00001 -0.00001 0.00001 -0.00000 2.18493 A48 2.13163 0.00001 -0.00000 0.00001 0.00001 2.13164 A49 1.95047 0.00000 -0.00000 0.00001 0.00001 1.95048 A50 2.09948 -0.00000 0.00002 -0.00001 0.00000 2.09948 A51 2.23320 -0.00000 -0.00002 0.00001 -0.00001 2.23319 A52 2.00531 -0.00000 0.00001 -0.00001 -0.00000 2.00531 A53 2.09422 0.00001 -0.00001 0.00004 0.00003 2.09425 A54 2.18363 -0.00000 0.00000 -0.00003 -0.00003 2.18360 A55 2.12203 -0.00000 0.00001 -0.00002 -0.00001 2.12202 A56 2.08572 -0.00000 -0.00000 0.00000 -0.00000 2.08572 A57 2.07543 0.00000 -0.00001 0.00002 0.00001 2.07544 A58 2.10857 -0.00000 0.00001 -0.00001 -0.00000 2.10857 A59 2.10137 0.00000 -0.00001 0.00002 0.00001 2.10138 A60 2.07324 -0.00000 0.00001 -0.00001 -0.00001 2.07323 A61 2.09169 -0.00001 0.00001 -0.00003 -0.00002 2.09167 A62 2.10230 0.00000 0.00000 -0.00000 0.00000 2.10230 A63 2.08919 0.00000 -0.00002 0.00003 0.00002 2.08921 A64 2.09043 0.00001 -0.00002 0.00005 0.00002 2.09045 A65 2.09476 -0.00000 0.00001 -0.00002 -0.00001 2.09475 A66 2.09799 -0.00000 0.00002 -0.00003 -0.00001 2.09798 A67 2.09261 -0.00000 0.00002 -0.00003 -0.00001 2.09260 A68 2.08846 0.00000 -0.00002 0.00003 0.00001 2.08847 A69 2.10212 0.00000 0.00000 -0.00000 -0.00000 2.10211 A70 2.10762 0.00000 -0.00000 0.00000 -0.00000 2.10762 A71 2.07320 0.00000 -0.00002 0.00002 0.00001 2.07321 A72 2.10236 -0.00000 0.00002 -0.00003 -0.00000 2.10235 A73 3.14051 -0.00001 0.00024 -0.00034 -0.00010 3.14040 A74 3.14163 0.00000 0.00000 0.00007 0.00007 3.14170 D1 -0.01390 0.00001 0.00005 0.00045 0.00050 -0.01340 D2 3.07263 0.00001 0.00000 0.00049 0.00050 3.07312 D3 0.00502 -0.00001 -0.00004 -0.00051 -0.00055 0.00448 D4 3.13789 -0.00000 -0.00003 -0.00026 -0.00028 3.13760 D5 -2.98319 0.00001 0.00016 0.00053 0.00069 -2.98250 D6 -0.94244 0.00001 0.00018 0.00064 0.00082 -0.94163 D7 1.19845 0.00001 0.00011 0.00059 0.00071 1.19916 D8 0.00391 0.00001 0.00002 0.00036 0.00038 0.00429 D9 3.13578 -0.00000 -0.00003 0.00003 -0.00000 3.13578 D10 -0.01324 -0.00000 0.00000 -0.00009 -0.00009 -0.01333 D11 3.13173 -0.00000 -0.00005 -0.00000 -0.00005 3.13168 D12 -0.01459 0.00001 0.00003 0.00036 0.00040 -0.01419 D13 -3.02632 0.00001 -0.00001 0.00022 0.00021 -3.02611 D14 0.00663 -0.00001 -0.00003 -0.00045 -0.00049 0.00614 D15 -3.12543 -0.00000 0.00002 -0.00013 -0.00012 -3.12554 D16 0.01854 -0.00000 -0.00002 -0.00018 -0.00020 0.01834 D17 -3.12625 -0.00001 0.00002 -0.00026 -0.00024 -3.12649 D18 3.01514 -0.00000 0.00002 -0.00002 -0.00000 3.01514 D19 -0.12965 -0.00000 0.00006 -0.00010 -0.00004 -0.12969 D20 1.71584 -0.00000 0.00001 -0.00026 -0.00026 1.71558 D21 -0.40012 -0.00000 0.00003 -0.00023 -0.00020 -0.40032 D22 -2.48094 0.00000 0.00001 -0.00019 -0.00018 -2.48111 D23 -1.26743 -0.00001 -0.00004 -0.00044 -0.00048 -1.26791 D24 2.89979 -0.00001 -0.00002 -0.00041 -0.00042 2.89937 D25 0.81898 -0.00000 -0.00003 -0.00036 -0.00040 0.81858 D26 0.01912 -0.00001 -0.00004 -0.00026 -0.00031 0.01881 D27 -3.06933 -0.00000 -0.00000 -0.00030 -0.00030 -3.06964 D28 -0.01562 -0.00000 0.00002 -0.00013 -0.00012 -0.01573 D29 3.13226 0.00000 0.00004 0.00003 0.00007 3.13233 D30 1.18919 0.00001 0.00006 0.00015 0.00021 1.18940 D31 -0.87961 -0.00000 0.00003 -0.00006 -0.00003 -0.87964 D32 -2.98234 0.00000 0.00007 0.00008 0.00015 -2.98219 D33 -3.00434 0.00001 0.00005 0.00007 0.00012 -3.00422 D34 1.21005 -0.00001 0.00002 -0.00014 -0.00012 1.20993 D35 -0.89268 -0.00000 0.00006 -0.00000 0.00006 -0.89262 D36 -0.91449 0.00000 0.00006 0.00000 0.00006 -0.91443 D37 -2.98329 -0.00001 0.00004 -0.00022 -0.00018 -2.98347 D38 1.19717 -0.00001 0.00008 -0.00008 0.00000 1.19717 D39 -0.09176 -0.00001 -0.00005 0.00028 0.00024 -0.09153 D40 -3.10642 -0.00000 -0.00005 0.00042 0.00038 -3.10604 D41 1.90045 0.00001 -0.00002 0.00048 0.00046 1.90091 D42 -1.11421 0.00002 -0.00002 0.00062 0.00060 -1.11360 D43 -2.25999 0.00001 -0.00000 0.00034 0.00034 -2.25966 D44 1.00854 0.00001 -0.00000 0.00048 0.00048 1.00902 D45 0.21401 -0.00000 -0.00007 -0.00023 -0.00030 0.21370 D46 -2.94806 -0.00000 0.00000 -0.00026 -0.00026 -2.94832 D47 -1.81522 -0.00001 -0.00011 -0.00026 -0.00037 -1.81559 D48 1.30590 -0.00001 -0.00004 -0.00030 -0.00033 1.30557 D49 2.37170 0.00000 -0.00010 -0.00015 -0.00025 2.37145 D50 -0.79037 0.00000 -0.00003 -0.00018 -0.00021 -0.79058 D51 -3.03505 -0.00000 0.00007 -0.00013 -0.00007 -3.03512 D52 0.03870 0.00000 -0.00010 0.00014 0.00004 0.03873 D53 -0.01733 -0.00000 0.00006 -0.00027 -0.00021 -0.01754 D54 3.05642 -0.00000 -0.00011 -0.00000 -0.00011 3.05631 D55 -0.00924 0.00001 -0.00003 0.00017 0.00014 -0.00910 D56 3.06725 0.00000 -0.00005 0.00020 0.00015 3.06740 D57 -3.02523 0.00001 -0.00003 0.00029 0.00027 -3.02496 D58 0.05126 0.00000 -0.00005 0.00033 0.00028 0.05154 D59 -3.13622 0.00000 -0.00005 0.00014 0.00009 -3.13613 D60 -0.04138 0.00000 -0.00001 -0.00001 -0.00002 -0.04140 D61 0.07135 -0.00000 0.00011 -0.00012 -0.00001 0.07134 D62 -3.11698 -0.00000 0.00015 -0.00027 -0.00013 -3.11711 D63 -3.12392 0.00000 -0.00000 0.00008 0.00008 -3.12385 D64 0.06526 0.00000 0.00002 0.00009 0.00011 0.06537 D65 0.06487 0.00000 -0.00004 0.00024 0.00020 0.06507 D66 -3.02913 0.00000 -0.00002 0.00025 0.00023 -3.02889 D67 -0.03040 -0.00000 0.00005 -0.00018 -0.00013 -0.03053 D68 3.06131 -0.00000 0.00003 -0.00020 -0.00017 3.06113 D69 3.04756 -0.00000 -0.00003 -0.00007 -0.00010 3.04745 D70 -0.02722 -0.00000 -0.00001 -0.00010 -0.00011 -0.02732 D71 0.03813 0.00000 0.00004 0.00007 0.00012 0.03824 D72 3.11969 0.00000 -0.00000 0.00011 0.00011 3.11980 D73 -3.08338 0.00000 -0.00003 0.00011 0.00008 -3.08330 D74 -0.00182 0.00000 -0.00007 0.00015 0.00007 -0.00175 D75 0.00474 0.00001 0.00002 0.00049 0.00051 0.00525 D76 3.13969 0.00001 -0.00000 0.00031 0.00031 3.14000 D77 -3.12729 0.00000 0.00001 0.00021 0.00022 -3.12707 D78 0.00765 0.00000 -0.00001 0.00004 0.00003 0.00768 D79 -3.11069 0.00001 0.00007 0.00071 0.00078 -3.10991 D80 0.02916 0.00001 0.00008 0.00068 0.00076 0.02992 D81 0.03787 0.00001 0.00009 0.00090 0.00099 0.03886 D82 -3.10546 0.00001 0.00010 0.00087 0.00096 -3.10450 D83 3.14118 -0.00000 0.00001 -0.00001 0.00000 3.14118 D84 0.00319 0.00000 0.00002 0.00006 0.00008 0.00327 D85 0.00132 0.00000 0.00000 0.00002 0.00003 0.00135 D86 -3.13667 0.00000 0.00001 0.00009 0.00011 -3.13657 D87 -3.14110 -0.00000 -0.00001 -0.00000 -0.00001 -3.14111 D88 0.00044 0.00000 -0.00001 0.00002 0.00001 0.00045 D89 -0.00120 -0.00000 -0.00000 -0.00003 -0.00004 -0.00124 D90 3.14034 -0.00000 -0.00001 -0.00001 -0.00002 3.14032 D91 -0.00059 0.00000 -0.00000 0.00000 -0.00000 -0.00059 D92 -3.14076 0.00000 0.00000 0.00001 0.00001 -3.14074 D93 3.13745 -0.00000 -0.00001 -0.00007 -0.00008 3.13738 D94 -0.00271 -0.00000 -0.00001 -0.00006 -0.00006 -0.00277 D95 -0.00027 -0.00000 -0.00000 -0.00002 -0.00002 -0.00029 D96 -3.14085 -0.00000 -0.00000 -0.00000 -0.00001 -3.14086 D97 3.13990 -0.00000 -0.00001 -0.00002 -0.00003 3.13987 D98 -0.00068 -0.00000 -0.00001 -0.00001 -0.00002 -0.00070 D99 0.00039 0.00000 0.00000 0.00001 0.00001 0.00040 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 3.14097 -0.00000 0.00000 -0.00001 -0.00000 3.14096 D102 -0.00049 -0.00000 0.00000 -0.00001 -0.00001 -0.00049 D103 0.00035 0.00000 0.00000 0.00002 0.00002 0.00037 D104 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14118 D105 -3.14138 0.00000 -0.00000 0.00003 0.00002 -3.14135 D106 0.00027 0.00000 0.00000 0.00000 0.00001 0.00028 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003186 0.000006 NO RMS Displacement 0.000652 0.000004 NO Predicted change in Energy=-9.194620D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.203513 5.351679 7.781927 2 9 0 0.040398 7.358858 1.083296 3 9 0 2.840045 10.170375 4.825298 4 8 0 2.578737 5.935015 5.057255 5 1 0 1.627675 5.762365 5.063540 6 7 0 4.924015 6.182284 1.628707 7 7 0 4.781934 8.223307 2.627436 8 7 0 4.642754 7.224374 3.542316 9 7 0 1.784436 7.730116 8.792166 10 7 0 0.050106 9.111689 16.070636 11 6 0 4.951043 7.537411 1.506802 12 6 0 4.717299 6.024695 2.923363 13 6 0 4.291525 7.529022 4.906901 14 6 0 2.775266 7.336316 5.162041 15 6 0 1.979139 8.099716 4.055098 16 6 0 1.297137 7.381566 3.071221 17 6 0 0.699890 8.065792 2.020710 18 6 0 0.720478 9.461313 1.945602 19 6 0 1.425037 10.134233 2.914195 20 6 0 2.056753 9.487354 3.938698 21 6 0 2.386720 7.853507 6.488552 22 6 0 2.104746 7.132934 7.633540 23 6 0 1.824097 5.506344 9.427897 24 6 0 1.637377 6.843374 9.793396 25 6 0 1.298067 7.309482 11.141018 26 6 0 1.173693 6.418270 12.216958 27 6 0 0.852980 6.876089 13.483627 28 6 0 0.649421 8.247679 13.699688 29 6 0 0.772634 9.147687 12.629637 30 6 0 1.093522 8.679026 11.367390 31 6 0 0.320043 8.723120 15.002135 32 1 0 5.109303 8.040068 0.562795 33 1 0 4.618399 5.091078 3.457898 34 1 0 1.273588 6.298647 3.071672 35 1 0 0.150156 9.957678 1.162986 36 1 0 2.326973 8.930836 6.601005 37 1 0 1.745255 4.628308 10.054386 38 1 0 1.331347 5.354320 12.070026 39 1 0 0.759055 6.181860 14.311622 40 1 0 0.615377 10.207585 12.798833 41 1 0 1.191387 9.366403 10.534236 42 1 0 4.579256 8.560936 5.100966 43 1 0 4.834425 6.863282 5.583532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319801 0.000000 3 F 5.689170 5.453919 0.000000 4 O 2.811568 4.925733 4.249748 0.000000 5 H 2.808893 4.572809 4.577899 0.966626 0.000000 6 N 6.778875 5.052872 5.519601 4.161299 4.779149 7 N 6.439199 5.061009 3.520314 3.999297 4.684036 8 N 5.237479 5.219823 3.684390 2.866645 3.679986 9 N 2.617856 7.912406 4.775481 4.219344 4.218918 10 N 9.352942 15.089495 11.634526 11.737964 11.613047 11 C 7.190517 4.932107 4.732994 4.560836 5.181308 12 C 5.511598 5.199928 4.932353 3.022414 3.767619 13 C 4.167300 5.720227 3.014996 2.344591 3.200267 14 C 3.336089 4.910822 2.854730 1.418889 1.950382 15 C 4.635872 3.624802 2.371075 2.459628 2.569766 16 C 5.208907 2.351968 3.637968 2.771162 2.588514 17 C 6.543616 1.346637 4.107949 4.158230 3.927516 18 C 7.290485 2.372003 3.645268 5.056707 4.922069 19 C 6.868308 3.601683 2.378207 4.853571 4.875856 20 C 5.647632 4.092616 1.366061 3.760684 3.914706 21 C 2.822326 5.913264 2.887871 2.401269 2.641909 22 C 1.790151 6.871555 4.201540 2.880438 2.951433 23 C 1.696200 8.731882 6.630932 4.455980 4.376270 24 C 2.567425 8.870282 6.098963 4.913482 4.851825 25 C 3.992032 10.136169 7.102867 6.367217 6.279964 26 C 4.676285 11.230649 8.455274 7.312252 7.197756 27 C 6.054515 12.436300 9.474566 8.652607 8.528681 28 C 6.769188 12.662316 9.340791 9.152176 9.039735 29 C 6.321185 11.707009 8.138045 8.421653 8.332906 30 C 5.015861 10.421828 6.933501 7.039407 6.966401 31 C 8.188130 13.988333 10.583618 10.572410 10.452351 32 H 8.233281 5.140892 5.277943 5.570923 6.129141 33 H 4.959517 5.633796 5.552619 2.725874 3.460222 34 H 4.893670 2.568744 4.529820 2.403785 2.092968 35 H 8.321171 2.602357 4.548986 6.102881 5.915914 36 H 3.770965 6.176135 2.225497 3.379569 3.590546 37 H 2.428443 9.531154 7.697820 5.231968 5.119419 38 H 4.375897 11.242462 8.829305 7.146478 7.024610 39 H 6.738885 13.300015 10.499005 9.434802 9.298252 40 H 7.160401 12.070610 8.278151 9.057685 8.978835 41 H 4.971681 9.730122 5.996367 6.610332 6.565665 42 H 4.809474 6.179635 2.385611 3.301431 4.067583 43 H 3.746943 6.593968 3.935649 2.495350 3.430110 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 2.197034 1.361706 0.000000 9 N 7.972947 6.872564 5.998891 0.000000 10 N 15.521137 14.279323 13.476394 7.608730 0.000000 11 C 1.360868 1.324715 2.082390 7.946135 15.446773 12 C 1.320492 2.219379 1.351995 6.778864 14.288562 13 C 3.600042 2.432796 1.441619 4.628306 12.046719 14 C 4.293409 3.352267 2.474582 3.783468 11.383140 15 C 4.270388 3.147882 2.850266 4.755453 12.211405 16 C 4.083303 3.612380 3.382277 5.752230 13.173200 17 C 4.641605 4.129892 4.309228 6.865969 14.103777 18 C 5.340616 4.300347 4.789326 7.141742 14.145254 19 C 5.432607 3.873323 4.383551 6.360777 13.267553 20 C 4.947801 3.277780 3.459133 5.168964 12.302506 21 C 5.731399 4.558731 3.763749 2.384242 9.942792 22 C 6.701495 5.780773 4.815389 1.342251 8.906267 23 C 8.419843 7.897909 6.748076 2.313199 7.763474 24 C 8.826164 7.946285 6.946471 1.345511 6.860643 25 C 10.242174 9.244106 8.302678 2.435281 5.395043 26 C 11.235286 10.403677 9.377292 3.717949 4.834024 27 C 12.553637 11.623621 10.644875 4.858681 3.512140 28 C 12.970990 11.818334 10.962029 5.063586 2.593663 29 C 12.126336 10.815405 10.062622 4.214194 3.516222 30 C 10.758640 9.497308 8.714634 2.830118 4.836987 31 C 14.370141 13.164022 12.339349 6.457106 1.168566 32 H 2.149852 2.098449 3.124191 8.881068 16.347385 33 H 2.151760 3.244575 2.135104 6.591682 14.004134 34 H 3.926997 4.026184 3.525586 5.918962 13.356016 35 H 6.104115 5.158103 5.771967 8.114018 14.931970 36 H 6.246831 4.724054 4.198861 2.556807 9.741188 37 H 9.138458 8.792328 7.585653 3.349022 7.692172 38 H 11.073117 10.454671 9.337257 4.073581 5.635981 39 H 13.349278 12.524826 11.495561 5.823478 3.490077 40 H 12.630879 11.169373 10.526273 4.853651 3.496457 41 H 10.167575 8.758778 8.086234 2.462509 5.658544 42 H 4.222964 2.504681 2.054220 4.703854 11.880664 43 H 4.014029 3.254371 2.081752 4.511005 11.744121 11 12 13 14 15 11 C 0.000000 12 C 2.085567 0.000000 13 C 3.463482 2.525610 0.000000 14 C 4.258546 3.240914 1.549604 0.000000 15 C 3.955024 3.617190 2.529504 1.562665 0.000000 16 C 3.977779 3.682455 3.515370 2.560945 1.396023 17 C 4.314579 4.595697 4.638756 3.835007 2.403406 18 C 4.668150 5.361058 5.025477 4.368437 2.808584 19 C 4.599669 5.265679 4.356002 3.834614 2.397487 20 C 4.253623 4.483238 3.125170 2.576780 1.394673 21 C 5.611907 4.635378 2.497037 1.475834 2.479605 22 C 6.767712 5.499036 3.517591 2.568904 3.708867 23 C 8.754814 7.137806 5.533429 4.738254 5.967964 24 C 8.951520 7.573210 5.602896 4.794500 5.884154 25 C 10.306032 8.992869 6.919046 6.158815 7.162304 26 C 11.411761 9.954042 8.024436 7.292441 8.372095 27 C 12.675796 11.277279 9.263376 8.553115 9.574062 28 C 12.948934 11.731090 9.544343 8.845406 9.736948 29 C 11.990394 10.932759 8.639636 7.940818 8.722191 30 C 10.649645 9.564456 7.299839 6.567913 7.388473 31 C 14.316985 13.134462 10.913857 10.236151 11.089583 32 H 1.081138 3.128526 4.449853 5.205388 4.690167 33 H 3.146740 1.080347 2.854825 3.367838 4.046510 34 H 4.184141 3.457773 3.740298 2.775146 2.169972 35 H 5.387432 6.279019 6.088202 5.454831 3.893778 36 H 5.897311 5.261593 2.948649 2.194100 2.700628 37 H 9.581291 7.850760 6.433835 5.685883 6.935188 38 H 11.377600 9.776273 8.049990 7.330311 8.496818 39 H 13.541554 12.057564 10.136171 9.439953 10.505383 40 H 12.387001 11.482475 9.108861 8.439780 9.097025 41 H 9.948608 9.029090 6.682344 5.957383 6.648630 42 H 3.755508 3.345674 1.088714 2.181239 2.840277 43 H 4.133736 2.791675 1.093517 2.154426 3.466632 16 17 18 19 20 16 C 0.000000 17 C 1.388684 0.000000 18 C 2.434112 1.397692 0.000000 19 C 2.760107 2.366981 1.373825 0.000000 20 C 2.400808 2.746014 2.399738 1.366428 0.000000 21 C 3.617744 4.780384 5.098999 4.347709 3.046324 22 C 4.639914 5.860692 6.300014 5.634005 4.381490 23 C 6.648419 7.917136 8.534898 8.000307 6.784827 24 C 6.752262 7.923877 8.323591 7.628777 6.437701 25 C 8.070119 9.171141 9.461482 8.699192 7.562548 26 C 9.197156 10.339356 10.722232 10.020626 8.872917 27 C 10.434126 11.525506 11.824844 11.075000 9.968623 28 C 10.683351 11.680503 11.816788 10.976680 9.939532 29 C 9.734351 10.664198 10.688764 9.787171 8.791857 30 C 8.399481 9.375043 9.461565 8.583940 7.534366 31 C 12.045795 13.003605 13.083513 12.220087 11.224965 32 H 4.610688 4.644254 4.816002 4.846486 4.775921 33 H 4.052978 5.125343 6.048122 5.993878 5.110816 34 H 1.083175 2.134585 3.402414 3.841803 3.396017 35 H 3.404891 2.148751 1.088179 2.173298 3.400132 36 H 3.990009 4.937084 4.953282 3.981735 2.733241 37 H 7.519696 8.800513 9.495287 9.022199 7.817224 38 H 9.224391 10.427827 10.942783 10.328871 9.150228 39 H 11.317042 12.434598 12.793543 12.081644 10.963934 40 H 10.152714 10.989192 10.879365 9.918014 9.005458 41 H 7.723170 8.626314 8.602057 7.662192 6.653165 42 H 4.035230 4.978214 5.065290 4.148050 2.927821 43 H 4.369523 5.588748 6.075266 5.426638 4.160131 21 22 23 24 25 21 C 0.000000 22 C 1.381931 0.000000 23 C 3.803350 2.438089 0.000000 24 C 3.536082 2.228734 1.398608 0.000000 25 C 4.809009 3.603373 2.542203 1.465767 0.000000 26 C 6.028762 4.731313 3.005577 2.503871 1.402631 27 C 7.227640 5.988021 4.389557 3.772818 2.423582 28 C 7.427924 6.337095 5.209892 4.266995 2.801383 29 C 6.480208 5.549300 4.961460 3.755249 2.423027 30 C 5.114382 4.165886 3.789628 2.478477 1.403115 31 C 8.803890 7.746615 6.609232 5.692080 4.226479 32 H 6.523945 7.736000 9.787869 9.934302 11.267568 33 H 4.668647 5.284280 6.604654 7.217726 8.658883 34 H 3.915574 4.711422 6.429028 6.753565 8.132449 35 H 6.147472 7.325823 9.535471 9.294875 10.387096 36 H 1.084828 2.085177 4.468931 3.876132 4.929417 37 H 4.850624 3.501839 1.081504 2.232996 2.927361 38 H 6.205852 4.841902 2.691980 2.737513 2.164907 39 H 8.163585 6.878387 5.043947 4.650098 3.408049 40 H 6.964121 6.192895 5.909812 4.625478 3.407846 41 H 4.481656 3.773148 4.065017 2.667101 2.147205 42 H 2.689436 3.817895 5.970240 5.798584 6.986742 43 H 2.791212 3.424382 5.067790 5.286252 6.602315 26 27 28 29 30 26 C 0.000000 27 C 1.384523 0.000000 28 C 2.412486 1.403346 0.000000 29 C 2.789421 2.428150 1.403640 0.000000 30 C 2.416446 2.790502 2.413068 1.384153 0.000000 31 C 3.714601 2.449778 1.425097 2.452314 3.716394 32 H 12.407207 13.653536 13.874855 12.870206 11.544438 33 H 9.505186 10.857250 11.428524 10.740892 9.373269 34 H 9.146614 10.436434 10.823263 9.986124 8.632355 35 H 11.651838 12.719605 12.662632 11.512065 10.327379 36 H 6.259550 7.332471 7.326130 6.229559 4.929831 37 H 2.864850 4.196233 5.252517 5.291758 4.307790 38 H 1.085557 2.131404 3.390036 3.874913 3.406453 39 H 2.148356 1.084598 2.157335 3.409603 3.875075 40 H 3.874171 3.409437 2.157296 1.084777 2.148056 41 H 3.394607 3.874931 3.400787 2.147998 1.084532 42 H 8.174730 9.326995 9.459374 8.456685 7.171635 43 H 7.589554 8.846669 9.235951 8.447735 7.123502 31 32 33 34 35 31 C 0.000000 32 H 15.228201 0.000000 33 H 12.842779 4.161628 0.000000 34 H 12.211603 4.903032 3.577031 0.000000 35 H 13.895144 5.350756 6.993969 4.277112 0.000000 36 H 8.640017 6.707817 5.465664 4.527054 5.946847 37 H 6.578673 10.632367 7.209907 7.195192 10.488257 38 H 4.579171 12.405747 9.221862 9.047953 11.897464 39 H 2.669746 14.539871 11.570983 11.252326 13.693582 40 H 2.673087 13.214164 11.377868 10.503841 11.647825 41 H 4.597300 10.795318 8.949714 8.068937 9.447439 42 H 10.779626 4.598614 3.839416 4.490370 6.088965 43 H 10.608897 5.164125 2.775913 4.394065 7.145550 36 37 38 39 40 36 H 0.000000 37 H 5.547611 0.000000 38 H 6.610062 2.182022 0.000000 39 H 8.334798 4.637906 2.457050 0.000000 40 H 6.555358 6.319568 4.959632 4.302980 0.000000 41 H 4.116988 4.794432 4.298261 4.959523 2.483500 42 H 2.731248 6.930620 8.330612 10.251347 8.813679 43 H 3.405487 5.875935 7.524833 9.656735 9.002515 41 42 43 41 H 0.000000 42 H 6.453438 0.000000 43 H 6.636777 1.783259 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): 0.3458018 0.0570030 0.0542773 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 2809.8903939703 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.000538 0.000207 -0.000035 Rot= 1.000000 -0.000002 0.000001 0.000023 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 771 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1102 490. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539455 A.U. after 9 cycles NFock= 9 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 -0.000025517 0.000005370 0.000003786 2 9 0.000004451 -0.000005860 -0.000003297 3 9 -0.000011129 0.000004689 -0.000006448 4 8 0.000007798 0.000010389 -0.000004373 5 1 0.000002389 0.000001797 -0.000003386 6 7 -0.000017954 0.000014528 -0.000009164 7 7 -0.000035579 -0.000026418 -0.000017977 8 7 0.000023005 -0.000019321 0.000016005 9 7 0.000002551 0.000002168 -0.000000103 10 7 -0.000005664 0.000001960 -0.000000044 11 6 0.000044964 0.000022148 -0.000023590 12 6 -0.000005589 0.000009706 0.000031512 13 6 -0.000003294 -0.000006910 0.000007221 14 6 0.000002492 0.000007106 -0.000000134 15 6 -0.000000649 -0.000017518 0.000000862 16 6 0.000004633 0.000008088 0.000005393 17 6 -0.000001735 -0.000000176 0.000004030 18 6 0.000005829 -0.000009347 -0.000000203 19 6 0.000000313 0.000007460 0.000001030 20 6 -0.000000084 0.000000987 0.000002612 21 6 0.000002416 -0.000010135 -0.000006322 22 6 0.000007245 -0.000004980 0.000008208 23 6 0.000025218 0.000004708 -0.000012537 24 6 -0.000016320 0.000003316 0.000006732 25 6 -0.000004981 0.000006084 -0.000000582 26 6 0.000004761 0.000001736 -0.000007630 27 6 -0.000004738 0.000009745 0.000004540 28 6 -0.000001533 -0.000003495 -0.000007491 29 6 -0.000003638 0.000003577 0.000005951 30 6 -0.000003864 -0.000012846 -0.000006509 31 6 -0.000000195 0.000004867 0.000001538 32 1 0.000004321 0.000002504 -0.000008547 33 1 0.000001537 -0.000004950 0.000010357 34 1 -0.000001677 -0.000010943 0.000002476 35 1 -0.000003573 -0.000002465 -0.000002830 36 1 0.000001783 0.000005259 0.000002848 37 1 -0.000000754 -0.000003466 0.000004164 38 1 0.000003514 -0.000002658 -0.000000241 39 1 -0.000001540 -0.000000042 0.000002300 40 1 -0.000004183 0.000003920 -0.000000714 41 1 -0.000001831 0.000005057 -0.000003893 42 1 0.000004138 -0.000002685 0.000003374 43 1 0.000002665 -0.000002954 0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044964 RMS 0.000010023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033072 RMS 0.000007421 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -6.16D-08 DEPred=-9.19D-08 R= 6.69D-01 Trust test= 6.69D-01 RLast= 3.20D-03 DXMaxT set to 2.85D-01 ITU= 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00487 0.00603 0.00999 0.01112 0.01175 Eigenvalues --- 0.01329 0.01538 0.01564 0.01668 0.01745 Eigenvalues --- 0.01760 0.01800 0.01828 0.01998 0.02044 Eigenvalues --- 0.02047 0.02090 0.02113 0.02123 0.02132 Eigenvalues --- 0.02151 0.02171 0.02173 0.02188 0.02206 Eigenvalues --- 0.02213 0.02216 0.02262 0.02291 0.02315 Eigenvalues --- 0.02351 0.02449 0.02468 0.02480 0.03323 Eigenvalues --- 0.04014 0.05039 0.05490 0.07018 0.07129 Eigenvalues --- 0.07950 0.08257 0.09346 0.12589 0.14537 Eigenvalues --- 0.15720 0.15927 0.15986 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16010 0.16017 0.16062 Eigenvalues --- 0.16826 0.17346 0.20752 0.22052 0.22409 Eigenvalues --- 0.22892 0.22975 0.23457 0.23584 0.23664 Eigenvalues --- 0.23746 0.24014 0.24908 0.24933 0.24980 Eigenvalues --- 0.24997 0.25142 0.25170 0.25765 0.26092 Eigenvalues --- 0.26427 0.26861 0.28017 0.32841 0.33841 Eigenvalues --- 0.34243 0.34408 0.34839 0.34869 0.35043 Eigenvalues --- 0.35126 0.35148 0.35220 0.35295 0.35441 Eigenvalues --- 0.35602 0.35714 0.36213 0.37344 0.37510 Eigenvalues --- 0.40226 0.40831 0.41463 0.41755 0.42279 Eigenvalues --- 0.43755 0.43913 0.44280 0.45110 0.45288 Eigenvalues --- 0.46048 0.46475 0.46659 0.47168 0.48304 Eigenvalues --- 0.48793 0.49551 0.51006 0.51112 0.51429 Eigenvalues --- 0.52919 0.53235 0.53702 0.54997 0.55925 Eigenvalues --- 0.59077 0.68073 1.22393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.11387261D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20671 0.32511 -0.26383 -0.21615 -0.05224 RFO-DIIS coefs: 0.00714 -0.00673 Iteration 1 RMS(Cart)= 0.00043302 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38290 -0.00001 0.00010 -0.00011 -0.00001 3.38289 R2 3.20535 -0.00001 0.00007 -0.00008 -0.00001 3.20534 R3 2.54477 0.00000 -0.00008 0.00007 -0.00001 2.54476 R4 2.58148 -0.00001 -0.00004 0.00007 0.00003 2.58151 R5 1.82666 -0.00000 -0.00005 0.00002 -0.00003 1.82663 R6 2.68131 -0.00001 0.00018 -0.00015 0.00003 2.68134 R7 2.57167 0.00000 0.00001 -0.00001 0.00000 2.57167 R8 2.49537 0.00003 -0.00011 0.00012 0.00002 2.49538 R9 2.57325 0.00002 -0.00001 0.00003 0.00002 2.57327 R10 2.50335 0.00000 -0.00003 0.00003 0.00000 2.50335 R11 2.55490 -0.00002 0.00006 -0.00007 -0.00001 2.55489 R12 2.72427 0.00001 -0.00006 0.00007 0.00000 2.72427 R13 2.53649 0.00000 -0.00003 0.00004 0.00001 2.53649 R14 2.54265 -0.00000 0.00003 -0.00004 -0.00000 2.54264 R15 2.20827 0.00000 0.00000 -0.00000 0.00000 2.20827 R16 2.04306 0.00001 -0.00007 0.00007 -0.00000 2.04305 R17 2.04156 0.00001 -0.00006 0.00005 -0.00001 2.04155 R18 2.92833 0.00000 -0.00009 0.00007 -0.00002 2.92831 R19 2.05737 -0.00000 -0.00004 0.00003 -0.00001 2.05736 R20 2.06645 0.00000 -0.00004 0.00003 -0.00001 2.06644 R21 2.95301 -0.00000 0.00002 -0.00005 -0.00004 2.95297 R22 2.78892 -0.00000 0.00005 -0.00004 0.00001 2.78893 R23 2.63810 -0.00001 -0.00001 0.00001 -0.00000 2.63810 R24 2.63555 0.00001 0.00009 -0.00007 0.00003 2.63558 R25 2.62423 -0.00000 0.00002 -0.00002 0.00000 2.62424 R26 2.04690 0.00001 -0.00003 0.00003 0.00000 2.04691 R27 2.64126 -0.00000 0.00006 -0.00006 0.00000 2.64126 R28 2.59615 0.00000 -0.00006 0.00008 0.00001 2.59617 R29 2.05636 0.00000 -0.00004 0.00003 -0.00000 2.05636 R30 2.58217 0.00000 -0.00007 0.00005 -0.00001 2.58216 R31 2.61147 0.00000 0.00002 -0.00003 -0.00001 2.61146 R32 2.05003 0.00001 -0.00005 0.00005 -0.00000 2.05002 R33 2.64299 0.00000 -0.00005 0.00006 0.00000 2.64299 R34 2.04375 0.00001 -0.00005 0.00004 -0.00001 2.04374 R35 2.76990 -0.00001 0.00002 -0.00003 -0.00000 2.76989 R36 2.65059 -0.00000 0.00001 -0.00001 -0.00000 2.65059 R37 2.65150 -0.00001 0.00004 -0.00004 -0.00000 2.65150 R38 2.61637 0.00001 -0.00003 0.00003 0.00001 2.61638 R39 2.05140 0.00000 -0.00004 0.00004 -0.00001 2.05140 R40 2.65194 -0.00000 0.00002 -0.00002 0.00000 2.65194 R41 2.04959 0.00000 -0.00004 0.00003 -0.00001 2.04958 R42 2.65249 -0.00000 0.00002 -0.00001 0.00001 2.65250 R43 2.69304 0.00000 -0.00004 0.00003 -0.00001 2.69304 R44 2.61567 0.00001 -0.00004 0.00004 -0.00000 2.61567 R45 2.04993 0.00000 -0.00004 0.00003 -0.00001 2.04992 R46 2.04947 0.00000 -0.00005 0.00004 -0.00000 2.04946 A1 1.54816 -0.00000 -0.00001 0.00001 -0.00000 1.54815 A2 1.88830 -0.00000 -0.00001 -0.00000 -0.00001 1.88829 A3 1.78214 0.00002 -0.00013 0.00015 0.00003 1.78217 A4 1.77376 0.00003 -0.00019 0.00024 0.00004 1.77381 A5 1.91529 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0.00001 0.00000 2.07323 A61 2.09167 -0.00000 -0.00000 0.00000 -0.00000 2.09167 A62 2.10230 -0.00000 -0.00000 0.00000 0.00000 2.10230 A63 2.08921 0.00000 0.00001 -0.00000 0.00000 2.08921 A64 2.09045 0.00000 -0.00001 0.00001 0.00000 2.09046 A65 2.09475 -0.00000 -0.00000 0.00000 -0.00000 2.09475 A66 2.09798 -0.00000 0.00001 -0.00001 -0.00000 2.09798 A67 2.09260 -0.00000 0.00001 -0.00001 -0.00000 2.09260 A68 2.08847 0.00000 0.00000 -0.00000 0.00000 2.08847 A69 2.10211 0.00000 -0.00001 0.00001 0.00000 2.10212 A70 2.10762 0.00000 -0.00000 -0.00000 -0.00000 2.10762 A71 2.07321 0.00000 -0.00002 0.00002 -0.00000 2.07321 A72 2.10235 -0.00000 0.00002 -0.00002 0.00000 2.10236 A73 3.14040 -0.00000 0.00005 -0.00006 -0.00000 3.14040 A74 3.14170 -0.00000 -0.00001 -0.00008 -0.00009 3.14162 D1 -0.01340 -0.00001 -0.00027 0.00002 -0.00025 -0.01366 D2 3.07312 -0.00001 -0.00022 0.00005 -0.00018 3.07295 D3 0.00448 0.00001 0.00022 0.00003 0.00026 0.00474 D4 3.13760 0.00000 0.00003 -0.00006 -0.00003 3.13758 D5 -2.98250 -0.00000 0.00066 -0.00014 0.00052 -2.98198 D6 -0.94163 0.00001 0.00068 -0.00007 0.00061 -0.94101 D7 1.19916 -0.00000 0.00060 -0.00010 0.00050 1.19966 D8 0.00429 -0.00002 -0.00009 -0.00018 -0.00027 0.00403 D9 3.13578 0.00000 0.00007 -0.00004 0.00003 3.13580 D10 -0.01333 0.00001 0.00002 0.00007 0.00009 -0.01324 D11 3.13168 0.00001 0.00010 0.00002 0.00012 3.13180 D12 -0.01419 -0.00001 -0.00009 -0.00014 -0.00024 -0.01443 D13 -3.02611 -0.00001 -0.00006 -0.00017 -0.00023 -3.02634 D14 0.00614 0.00002 0.00012 0.00020 0.00032 0.00646 D15 -3.12554 0.00000 -0.00004 0.00007 0.00003 -3.12551 D16 0.01834 0.00000 0.00005 0.00004 0.00009 0.01844 D17 -3.12649 0.00000 -0.00002 0.00009 0.00007 -3.12642 D18 3.01514 0.00000 -0.00001 0.00009 0.00008 3.01522 D19 -0.12969 0.00000 -0.00008 0.00013 0.00006 -0.12963 D20 1.71558 0.00000 -0.00017 0.00006 -0.00011 1.71547 D21 -0.40032 -0.00001 -0.00022 0.00007 -0.00016 -0.40047 D22 -2.48111 -0.00000 -0.00024 0.00010 -0.00014 -2.48125 D23 -1.26791 0.00001 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-0.00012 0.00004 -0.00009 1.90082 D42 -1.11360 -0.00001 -0.00000 -0.00016 -0.00016 -1.11376 D43 -2.25966 0.00000 0.00005 -0.00002 0.00003 -2.25963 D44 1.00902 -0.00000 0.00017 -0.00022 -0.00004 1.00897 D45 0.21370 -0.00000 -0.00015 -0.00022 -0.00037 0.21333 D46 -2.94832 -0.00000 -0.00009 -0.00023 -0.00032 -2.94864 D47 -1.81559 0.00001 -0.00009 -0.00024 -0.00033 -1.81593 D48 1.30557 0.00001 -0.00002 -0.00026 -0.00028 1.30529 D49 2.37145 -0.00002 -0.00024 -0.00025 -0.00049 2.37096 D50 -0.79058 -0.00002 -0.00017 -0.00026 -0.00043 -0.79101 D51 -3.03512 -0.00000 -0.00004 -0.00002 -0.00006 -3.03518 D52 0.03873 -0.00000 -0.00012 0.00004 -0.00007 0.03866 D53 -0.01754 0.00000 -0.00015 0.00017 0.00002 -0.01752 D54 3.05631 0.00000 -0.00023 0.00024 0.00001 3.05632 D55 -0.00910 -0.00000 0.00015 -0.00008 0.00006 -0.00904 D56 3.06740 0.00000 0.00011 0.00000 0.00011 3.06752 D57 -3.02496 -0.00001 0.00026 -0.00028 -0.00001 -3.02498 D58 0.05154 -0.00000 0.00023 -0.00019 0.00004 0.05158 D59 -3.13613 -0.00000 0.00012 -0.00015 -0.00004 -3.13616 D60 -0.04140 -0.00000 -0.00005 -0.00001 -0.00006 -0.04146 D61 0.07134 -0.00000 0.00019 -0.00021 -0.00002 0.07132 D62 -3.11711 -0.00000 0.00002 -0.00007 -0.00004 -3.11716 D63 -3.12385 -0.00000 0.00000 0.00001 0.00001 -3.12384 D64 0.06537 0.00000 0.00006 0.00005 0.00010 0.06548 D65 0.06507 -0.00000 0.00017 -0.00014 0.00004 0.06510 D66 -3.02889 0.00000 0.00022 -0.00010 0.00013 -3.02877 D67 -0.03053 0.00000 -0.00010 0.00012 0.00002 -0.03051 D68 3.06113 -0.00000 -0.00015 0.00008 -0.00007 3.06106 D69 3.04745 0.00000 -0.00014 0.00013 -0.00001 3.04745 D70 -0.02732 -0.00000 -0.00010 0.00004 -0.00006 -0.02739 D71 0.03824 -0.00001 0.00005 -0.00011 -0.00006 0.03819 D72 3.11980 -0.00000 0.00011 -0.00008 0.00003 3.11983 D73 -3.08330 -0.00001 -0.00001 -0.00009 -0.00011 -3.08341 D74 -0.00175 -0.00000 0.00004 -0.00007 -0.00002 -0.00177 D75 0.00525 -0.00001 -0.00014 -0.00008 -0.00022 0.00503 D76 3.14000 -0.00001 -0.00012 -0.00006 -0.00018 3.13982 D77 -3.12707 0.00000 0.00007 0.00002 0.00009 -3.12698 D78 0.00768 0.00000 0.00009 0.00004 0.00013 0.00781 D79 -3.10991 0.00001 0.00054 0.00027 0.00081 -3.10910 D80 0.02992 0.00001 0.00051 0.00027 0.00079 0.03071 D81 0.03886 0.00001 0.00051 0.00025 0.00076 0.03962 D82 -3.10450 0.00001 0.00049 0.00025 0.00074 -3.10376 D83 3.14118 0.00000 0.00001 -0.00000 0.00001 3.14119 D84 0.00327 0.00000 0.00006 0.00002 0.00008 0.00335 D85 0.00135 0.00000 0.00003 0.00000 0.00003 0.00138 D86 -3.13657 0.00000 0.00008 0.00002 0.00010 -3.13646 D87 -3.14111 0.00000 -0.00000 -0.00000 -0.00001 -3.14112 D88 0.00045 0.00000 -0.00000 0.00000 0.00000 0.00045 D89 -0.00124 -0.00000 -0.00003 -0.00000 -0.00003 -0.00127 D90 3.14032 -0.00000 -0.00002 0.00000 -0.00002 3.14030 D91 -0.00059 -0.00000 -0.00001 -0.00000 -0.00001 -0.00061 D92 -3.14074 0.00000 0.00001 0.00001 0.00001 -3.14073 D93 3.13738 -0.00000 -0.00006 -0.00002 -0.00008 3.13730 D94 -0.00277 -0.00000 -0.00004 -0.00001 -0.00006 -0.00283 D95 -0.00029 0.00000 -0.00001 0.00000 -0.00001 -0.00030 D96 -3.14086 0.00000 0.00000 0.00001 0.00001 -3.14085 D97 3.13987 -0.00000 -0.00003 -0.00001 -0.00003 3.13984 D98 -0.00070 -0.00000 -0.00002 -0.00000 -0.00002 -0.00072 D99 0.00040 0.00000 0.00001 -0.00001 0.00001 0.00041 D100 -3.14106 -0.00000 0.00001 -0.00001 0.00000 -3.14106 D101 3.14096 -0.00000 0.00000 -0.00001 -0.00001 3.14096 D102 -0.00049 -0.00000 -0.00000 -0.00001 -0.00001 -0.00051 D103 0.00037 0.00000 0.00001 0.00001 0.00001 0.00038 D104 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D105 -3.14135 0.00000 0.00001 0.00001 0.00002 -3.14134 D106 0.00028 0.00000 0.00001 0.00000 0.00001 0.00028 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002097 0.000006 NO RMS Displacement 0.000433 0.000004 NO Predicted change in Energy=-5.274192D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.202678 5.351747 7.781652 2 9 0 0.040197 7.358894 1.083691 3 9 0 2.840188 10.170560 4.825310 4 8 0 2.578886 5.935139 5.057343 5 1 0 1.627810 5.762629 5.063225 6 7 0 4.924052 6.182000 1.628639 7 7 0 4.782018 8.223056 2.627232 8 7 0 4.642904 7.224193 3.542212 9 7 0 1.784539 7.730246 8.792145 10 7 0 0.050151 9.111561 16.070658 11 6 0 4.951299 7.537117 1.506652 12 6 0 4.717353 6.024486 2.923315 13 6 0 4.291816 7.528941 4.906813 14 6 0 2.775561 7.336441 5.162067 15 6 0 1.979313 8.099825 4.055228 16 6 0 1.297195 7.381662 3.071442 17 6 0 0.699754 8.065863 2.021022 18 6 0 0.720207 9.461390 1.945962 19 6 0 1.424856 10.134366 2.914461 20 6 0 2.056802 9.487482 3.938811 21 6 0 2.387111 7.853642 6.488607 22 6 0 2.104738 7.133061 7.633485 23 6 0 1.823526 5.506405 9.427676 24 6 0 1.637155 6.843457 9.793282 25 6 0 1.297928 7.309526 11.140937 26 6 0 1.174171 6.418341 12.216970 27 6 0 0.853520 6.876120 13.483673 28 6 0 0.649418 8.247640 13.699668 29 6 0 0.772037 9.147623 12.629524 30 6 0 1.092867 8.679002 11.367248 31 6 0 0.320111 8.723037 15.002145 32 1 0 5.109582 8.039715 0.562618 33 1 0 4.618423 5.090908 3.457905 34 1 0 1.273694 6.298742 3.071856 35 1 0 0.149640 9.957707 1.163496 36 1 0 2.327753 8.930981 6.601155 37 1 0 1.744312 4.628344 10.054076 38 1 0 1.332326 5.354462 12.070097 39 1 0 0.760084 6.181920 14.311741 40 1 0 0.614362 10.207462 12.798673 41 1 0 1.190277 9.366355 10.534024 42 1 0 4.579725 8.560805 5.100840 43 1 0 4.834659 6.863145 5.583426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318992 0.000000 3 F 5.689229 5.453910 0.000000 4 O 2.811359 4.925640 4.249813 0.000000 5 H 2.808762 4.572228 4.577807 0.966612 0.000000 6 N 6.778995 5.053127 5.519946 4.161341 4.778856 7 N 6.439368 5.061044 3.520656 3.999225 4.683673 8 N 5.237711 5.219903 3.684726 2.866611 3.679735 9 N 2.617860 7.912072 4.775490 4.219258 4.219114 10 N 9.352924 15.089107 11.634588 11.737856 11.613266 11 C 7.190715 4.932503 4.733424 4.560930 5.181081 12 C 5.511770 5.200063 4.932673 3.022433 3.767368 13 C 4.167658 5.720266 3.015297 2.344567 3.200196 14 C 3.336080 4.910792 2.854788 1.418907 1.950381 15 C 4.635522 3.624801 2.371091 2.459591 2.569455 16 C 5.208314 2.351961 3.637970 2.771094 2.588006 17 C 6.542940 1.346629 4.107948 4.158169 3.926980 18 C 7.289868 2.372007 3.645255 5.056662 4.921576 19 C 6.867897 3.601701 2.378197 4.853581 4.875497 20 C 5.647390 4.092591 1.366078 3.760696 3.914444 21 C 2.822315 5.913197 2.887896 2.401240 2.642081 22 C 1.790147 6.871182 4.201563 2.880338 2.951573 23 C 1.696193 8.731212 6.630966 4.455804 4.376344 24 C 2.567425 8.869777 6.098988 4.913351 4.851981 25 C 3.992025 10.135706 7.102902 6.367096 6.280151 26 C 4.676269 11.230336 8.455258 7.312111 7.198042 27 C 6.054501 12.436001 9.474568 8.652478 8.528970 28 C 6.769174 12.661907 9.340841 9.152065 9.039949 29 C 6.321177 11.706469 8.138145 8.421561 8.333032 30 C 5.015855 10.421245 6.933601 7.039314 6.966498 31 C 8.188112 13.987945 10.583670 10.572300 10.452570 32 H 8.233451 5.141372 5.278370 5.571016 6.128892 33 H 4.959703 5.633898 5.552907 2.725920 3.460062 34 H 4.893056 2.568704 4.529843 2.403725 2.092454 35 H 8.320446 2.602340 4.548982 6.102813 5.915365 36 H 3.770959 6.176308 2.225483 3.379570 3.590766 37 H 2.428440 9.530357 7.697862 5.231784 5.119450 38 H 4.375875 11.242263 8.829235 7.146315 7.024968 39 H 6.738867 13.299806 10.498974 9.434661 9.298592 40 H 7.160391 12.069996 8.278295 9.057609 8.978907 41 H 4.971678 9.729408 5.996529 6.610258 6.565662 42 H 4.809902 6.179757 2.386046 3.301420 4.067556 43 H 3.747513 6.593956 3.935943 2.495290 3.430106 6 7 8 9 10 6 N 0.000000 7 N 2.276680 0.000000 8 N 2.197037 1.361715 0.000000 9 N 7.973044 6.872692 5.999012 0.000000 10 N 15.521249 14.279555 13.476554 7.608738 0.000000 11 C 1.360869 1.324715 2.082434 7.946325 15.447019 12 C 1.320500 2.219360 1.351988 6.778951 14.288647 13 C 3.600056 2.432814 1.441622 4.628473 12.046901 14 C 4.293467 3.352215 2.474571 3.783473 11.383157 15 C 4.270583 3.147939 2.850375 4.755303 12.211299 16 C 4.083499 3.612376 3.382335 5.751995 13.172975 17 C 4.641939 4.130022 4.309392 6.865676 14.103466 18 C 5.341106 4.300687 4.789637 7.141420 14.144907 19 C 5.433131 3.873777 4.383950 6.360530 13.267309 20 C 4.948154 3.278081 3.459435 5.168835 12.302426 21 C 5.731470 4.558757 3.763782 2.384241 9.942809 22 C 6.701584 5.780873 4.815508 1.342255 8.906271 23 C 8.419897 7.898031 6.748213 2.313198 7.763454 24 C 8.826246 7.946429 6.946609 1.345509 6.860636 25 C 10.242261 9.244273 8.302817 2.435286 5.395038 26 C 11.235222 10.403683 9.377256 3.717939 4.834022 27 C 12.553600 11.623667 10.644869 4.858679 3.512135 28 C 12.971087 11.818537 10.962175 5.063593 2.593661 29 C 12.126567 10.815758 10.062924 4.214214 3.516223 30 C 10.758880 9.497662 8.714954 2.830142 4.836986 31 C 14.370240 13.164234 12.339496 6.457111 1.168567 32 H 2.149867 2.098462 3.124234 8.881261 16.347660 33 H 2.151768 3.244554 2.135090 6.591746 14.004153 34 H 3.927036 4.026042 3.525517 5.918773 13.355818 35 H 6.104697 5.158533 5.772331 8.113615 14.931488 36 H 6.246886 4.724049 4.198832 2.556810 9.741230 37 H 9.138522 8.792475 7.585818 3.349012 7.692118 38 H 11.072911 10.454516 9.337058 4.073551 5.635979 39 H 13.349147 12.524773 11.495451 5.823467 3.490070 40 H 12.631208 11.169844 10.526686 4.853677 3.496459 41 H 10.167943 8.759286 8.086713 2.462548 5.658545 42 H 4.222968 2.504742 2.054227 4.704107 11.880963 43 H 4.014011 3.254414 2.081749 4.511206 11.744315 11 12 13 14 15 11 C 0.000000 12 C 2.085597 0.000000 13 C 3.463536 2.525616 0.000000 14 C 4.258658 3.240956 1.549593 0.000000 15 C 3.955323 3.617337 2.529580 1.562646 0.000000 16 C 3.978091 3.682574 3.515399 2.560923 1.396022 17 C 4.315065 4.595917 4.638856 3.834997 2.403418 18 C 4.668829 5.361409 5.025673 4.368436 2.808596 19 C 4.600373 5.266093 4.356279 3.834649 2.397526 20 C 4.254108 4.483537 3.125411 2.576811 1.394687 21 C 5.612052 4.635423 2.497079 1.475838 2.479564 22 C 6.767884 5.499128 3.517779 2.568905 3.708678 23 C 8.754963 7.137882 5.533652 4.738229 5.967687 24 C 8.951701 7.573295 5.603097 4.794492 5.883944 25 C 10.306229 8.992948 6.919234 6.158815 7.162131 26 C 11.411803 9.953958 8.024433 7.292393 8.371957 27 C 12.675872 11.277218 9.263400 8.553085 9.573946 28 C 12.949156 11.731168 9.544521 8.845416 9.736821 29 C 11.990757 10.932978 8.639979 7.940869 8.722038 30 C 10.650011 9.564693 7.300214 6.567967 7.388292 31 C 14.317215 13.134537 10.914029 10.236162 11.089470 32 H 1.081138 3.128559 4.449906 5.205495 4.690472 33 H 3.146765 1.080343 2.854823 3.367896 4.046638 34 H 4.184282 3.457755 3.740257 2.775141 2.169982 35 H 5.388222 6.279426 6.088427 5.454821 3.893782 36 H 5.897441 5.261598 2.948568 2.194098 2.700736 37 H 9.581449 7.850856 6.434093 5.685860 6.934881 38 H 11.377492 9.776041 8.049818 7.330215 8.496690 39 H 13.541534 12.057405 10.136087 9.439894 10.505282 40 H 12.387473 11.482792 9.109313 8.439863 9.096870 41 H 9.949112 9.029465 6.682898 5.957482 6.648418 42 H 3.755555 3.345665 1.088706 2.181244 2.840414 43 H 4.133754 2.791648 1.093512 2.154399 3.466665 16 17 18 19 20 16 C 0.000000 17 C 1.388686 0.000000 18 C 2.434110 1.397695 0.000000 19 C 2.760130 2.367005 1.373833 0.000000 20 C 2.400793 2.745997 2.399711 1.366422 0.000000 21 C 3.617692 4.780327 5.098926 4.347661 3.046309 22 C 4.639630 5.860362 6.299680 5.633761 4.381349 23 C 6.647956 7.916578 8.534358 7.999933 6.784617 24 C 6.751916 7.923448 8.323149 7.628456 6.437532 25 C 8.069817 9.170753 9.461070 8.698893 7.562407 26 C 9.196945 10.339089 10.721932 10.020397 8.872800 27 C 10.433934 11.525255 11.824558 11.074784 9.968526 28 C 10.683104 11.680169 11.816421 10.976417 9.939430 29 C 9.734030 10.663759 10.688294 9.786843 8.791736 30 C 8.399121 9.374562 9.461059 8.583584 7.534221 31 C 12.045565 13.003291 13.083163 12.219837 11.224876 32 H 4.611022 4.644804 4.816785 4.847260 4.776418 33 H 4.053080 5.125519 6.048402 5.994220 5.111070 34 H 1.083176 2.134567 3.402401 3.841828 3.396018 35 H 3.404871 2.148732 1.088177 2.173306 3.400110 36 H 3.990152 4.937249 4.953419 3.981844 2.733347 37 H 7.519165 8.799863 9.494664 9.021776 7.816991 38 H 9.224238 10.427644 10.942563 10.328685 9.150112 39 H 11.316899 12.434415 12.793319 12.081464 10.963846 40 H 10.152360 10.988699 10.878840 9.917655 9.005340 41 H 7.722730 8.625723 8.601442 7.661763 6.652997 42 H 4.035324 4.978396 5.065589 4.148439 2.928170 43 H 4.369505 5.588801 6.075421 5.426880 4.160336 21 22 23 24 25 21 C 0.000000 22 C 1.381926 0.000000 23 C 3.803324 2.438075 0.000000 24 C 3.536070 2.228728 1.398610 0.000000 25 C 4.809008 3.603373 2.542196 1.465765 0.000000 26 C 6.028719 4.731290 3.005569 2.503864 1.402631 27 C 7.227614 5.988010 4.389549 3.772815 2.423583 28 C 7.427934 6.337098 5.209876 4.266989 2.801379 29 C 6.480256 5.549320 4.961444 3.755247 2.423026 30 C 5.114433 4.165909 3.789613 2.478475 1.403115 31 C 8.803901 7.746616 6.609212 5.692071 4.226472 32 H 6.524095 7.736167 9.788006 9.934483 11.267773 33 H 4.668684 5.284361 6.604715 7.217783 8.658922 34 H 3.915559 4.711177 6.428574 6.753251 8.132180 35 H 6.147371 7.325421 9.534812 9.294324 10.386566 36 H 1.084826 2.085175 4.468912 3.876126 4.929429 37 H 4.850599 3.501824 1.081501 2.232985 2.927330 38 H 6.205764 4.841855 2.691980 2.737501 2.164902 39 H 8.163535 6.878362 5.043939 4.650092 3.408045 40 H 6.964196 6.192925 5.909791 4.625473 3.407841 41 H 4.481753 3.773190 4.064999 2.667098 2.147202 42 H 2.689522 3.818155 5.970553 5.798881 6.987035 43 H 2.791224 3.424627 5.068129 5.286522 6.602549 26 27 28 29 30 26 C 0.000000 27 C 1.384528 0.000000 28 C 2.412487 1.403346 0.000000 29 C 2.789426 2.428155 1.403643 0.000000 30 C 2.416449 2.790507 2.413069 1.384153 0.000000 31 C 3.714599 2.449772 1.425094 2.452313 3.716392 32 H 12.407265 13.653632 13.875099 12.870586 11.544813 33 H 9.505060 10.857141 11.428546 10.741053 9.373455 34 H 9.146438 10.436276 10.823046 9.985831 8.632026 35 H 11.651440 12.719213 12.662136 11.511447 10.326728 36 H 6.259511 7.332453 7.326161 6.229640 4.929916 37 H 2.864832 4.196206 5.252470 5.291705 4.307741 38 H 1.085552 2.131407 3.390036 3.874914 3.406451 39 H 2.148356 1.084593 2.157332 3.409604 3.875075 40 H 3.874171 3.409437 2.157295 1.084772 2.148053 41 H 3.394606 3.874933 3.400787 2.147997 1.084530 42 H 8.174793 9.327092 9.459662 8.457182 7.172169 43 H 7.589528 8.846669 9.236149 8.448150 7.123969 31 32 33 34 35 31 C 0.000000 32 H 15.228457 0.000000 33 H 12.842793 4.161656 0.000000 34 H 12.211402 4.903193 3.577024 0.000000 35 H 13.894663 5.351707 6.994287 4.277074 0.000000 36 H 8.640052 6.707970 5.465652 4.527215 5.946972 37 H 6.578621 10.632509 7.209990 7.194658 10.487492 38 H 4.579168 12.405657 9.221592 9.047843 11.897166 39 H 2.669740 14.539873 11.570776 11.252221 13.693267 40 H 2.673087 13.214657 11.378118 10.503513 11.647131 41 H 4.597299 10.795826 8.950033 8.068529 9.446661 42 H 10.779910 4.598668 3.839391 4.490384 6.089307 43 H 10.609082 5.164146 2.775864 4.393974 7.145733 36 37 38 39 40 36 H 0.000000 37 H 5.547589 0.000000 38 H 6.609969 2.182046 0.000000 39 H 8.334750 4.637890 2.457054 0.000000 40 H 6.555481 6.319506 4.959628 4.302976 0.000000 41 H 4.117142 4.794377 4.298254 4.959520 2.483500 42 H 2.731182 6.930971 8.330473 10.251314 8.814318 43 H 3.405334 5.876333 7.524585 9.656590 9.003063 41 42 43 41 H 0.000000 42 H 6.454204 0.000000 43 H 6.637469 1.783236 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): 0.3457837 0.0570038 0.0542781 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 2809.8821241365 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.000782 0.000351 -0.000155 Rot= 1.000000 -0.000005 0.000001 0.000025 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2085 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1296. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2824 2581. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539461 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 -0.000002615 0.000006136 0.000010166 2 9 0.000000957 -0.000007589 -0.000005807 3 9 -0.000010989 -0.000006364 -0.000011789 4 8 0.000019804 0.000016287 -0.000009305 5 1 -0.000011137 -0.000001422 -0.000000717 6 7 0.000007375 0.000005276 -0.000004754 7 7 0.000004656 -0.000009715 -0.000002939 8 7 0.000008115 -0.000008904 -0.000004938 9 7 0.000005864 0.000002076 0.000000349 10 7 -0.000002017 0.000001389 -0.000001834 11 6 -0.000004332 0.000008865 -0.000004973 12 6 -0.000002388 0.000009567 0.000020013 13 6 -0.000012428 -0.000002895 0.000001612 14 6 -0.000005236 -0.000011896 0.000010741 15 6 -0.000001381 0.000001428 -0.000007797 16 6 0.000003283 0.000003551 -0.000000622 17 6 0.000004260 0.000005652 0.000010508 18 6 0.000003501 -0.000011565 0.000002583 19 6 -0.000003853 0.000001709 -0.000008104 20 6 0.000011226 -0.000000706 0.000020412 21 6 0.000005265 -0.000008679 -0.000009702 22 6 -0.000005358 -0.000005195 0.000004696 23 6 0.000002873 0.000005043 -0.000015405 24 6 -0.000002537 0.000002958 0.000008972 25 6 -0.000002833 0.000006671 -0.000000266 26 6 0.000002320 0.000006211 -0.000004456 27 6 -0.000003021 0.000011621 -0.000001367 28 6 0.000001684 -0.000002970 -0.000009719 29 6 -0.000003296 -0.000001341 0.000006412 30 6 -0.000004590 -0.000013891 -0.000004668 31 6 -0.000007265 0.000006003 0.000004786 32 1 0.000003807 0.000002397 -0.000007829 33 1 0.000000367 -0.000008018 0.000009614 34 1 -0.000000513 -0.000010482 0.000000707 35 1 -0.000002562 0.000000244 -0.000005153 36 1 0.000000904 0.000008039 0.000002581 37 1 -0.000001901 -0.000005975 0.000005815 38 1 0.000003535 -0.000006334 -0.000001160 39 1 -0.000001689 -0.000002204 0.000004959 40 1 -0.000004465 0.000007213 -0.000000146 41 1 -0.000001472 0.000006516 -0.000005253 42 1 0.000003128 0.000006205 0.000003004 43 1 0.000004953 -0.000004916 0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020412 RMS 0.000006951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016631 RMS 0.000004339 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -5.69D-08 DEPred=-5.27D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.27D-03 DXMaxT set to 2.85D-01 ITU= 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00289 0.00590 0.01008 0.01115 0.01181 Eigenvalues --- 0.01346 0.01533 0.01565 0.01669 0.01750 Eigenvalues --- 0.01763 0.01800 0.01828 0.01999 0.02044 Eigenvalues --- 0.02047 0.02086 0.02119 0.02123 0.02132 Eigenvalues --- 0.02163 0.02171 0.02173 0.02188 0.02207 Eigenvalues --- 0.02213 0.02232 0.02267 0.02294 0.02319 Eigenvalues --- 0.02349 0.02449 0.02470 0.02479 0.03402 Eigenvalues --- 0.04942 0.05421 0.05507 0.07041 0.07191 Eigenvalues --- 0.08037 0.08300 0.09346 0.12658 0.14578 Eigenvalues --- 0.15743 0.15921 0.15997 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16011 0.16028 0.16059 Eigenvalues --- 0.16830 0.17433 0.20731 0.22045 0.22411 Eigenvalues --- 0.22666 0.22960 0.23479 0.23625 0.23667 Eigenvalues --- 0.23842 0.24084 0.24882 0.24919 0.24980 Eigenvalues --- 0.24998 0.25139 0.25251 0.25761 0.26110 Eigenvalues --- 0.26434 0.26784 0.27995 0.33030 0.34102 Eigenvalues --- 0.34301 0.34549 0.34841 0.34987 0.35050 Eigenvalues --- 0.35139 0.35170 0.35277 0.35413 0.35442 Eigenvalues --- 0.35609 0.36087 0.36211 0.37450 0.37549 Eigenvalues --- 0.40149 0.41309 0.41487 0.42070 0.42284 Eigenvalues --- 0.43800 0.44051 0.44393 0.45153 0.45421 Eigenvalues --- 0.46042 0.46468 0.46680 0.47155 0.48589 Eigenvalues --- 0.49014 0.49611 0.50908 0.51126 0.51630 Eigenvalues --- 0.53094 0.53692 0.54569 0.55612 0.56840 Eigenvalues --- 0.58988 0.66561 1.22435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.05433447D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.02560 -0.60961 -0.28536 -0.06040 -0.07023 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077042 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38289 -0.00000 0.00002 -0.00003 -0.00001 3.38287 R2 3.20534 -0.00001 -0.00001 -0.00002 -0.00003 3.20531 R3 2.54476 0.00001 -0.00004 0.00003 -0.00001 2.54475 R4 2.58151 -0.00002 0.00003 -0.00001 0.00001 2.58153 R5 1.82663 0.00001 -0.00009 0.00007 -0.00002 1.82662 R6 2.68134 -0.00002 0.00012 -0.00009 0.00003 2.68138 R7 2.57167 0.00000 0.00001 -0.00000 0.00001 2.57168 R8 2.49538 0.00002 -0.00001 0.00003 0.00002 2.49540 R9 2.57327 0.00001 0.00001 0.00000 0.00002 2.57328 R10 2.50335 -0.00000 -0.00001 0.00000 -0.00000 2.50334 R11 2.55489 -0.00001 0.00000 -0.00003 -0.00002 2.55486 R12 2.72427 0.00000 -0.00001 0.00001 0.00000 2.72427 R13 2.53649 0.00000 0.00000 0.00001 0.00001 2.53650 R14 2.54264 -0.00000 0.00001 -0.00002 -0.00000 2.54264 R15 2.20827 -0.00000 0.00001 -0.00000 0.00000 2.20827 R16 2.04305 0.00001 -0.00004 0.00005 0.00000 2.04306 R17 2.04155 0.00001 -0.00005 0.00006 0.00001 2.04156 R18 2.92831 -0.00000 -0.00007 0.00002 -0.00005 2.92825 R19 2.05736 0.00001 -0.00004 0.00004 -0.00000 2.05736 R20 2.06644 0.00001 -0.00005 0.00004 -0.00001 2.06643 R21 2.95297 -0.00000 -0.00004 -0.00001 -0.00005 2.95292 R22 2.78893 -0.00000 0.00001 0.00001 0.00002 2.78895 R23 2.63810 -0.00000 0.00000 -0.00001 -0.00000 2.63810 R24 2.63558 -0.00000 0.00005 -0.00003 0.00002 2.63560 R25 2.62424 -0.00000 0.00002 -0.00002 -0.00000 2.62424 R26 2.04691 0.00001 -0.00003 0.00004 0.00001 2.04692 R27 2.64126 -0.00000 0.00003 -0.00003 0.00000 2.64126 R28 2.59617 -0.00000 0.00002 -0.00000 0.00001 2.59618 R29 2.05636 0.00001 -0.00003 0.00004 0.00000 2.05636 R30 2.58216 0.00001 -0.00003 0.00003 -0.00000 2.58216 R31 2.61146 0.00000 -0.00000 0.00001 0.00000 2.61146 R32 2.05002 0.00001 -0.00003 0.00004 0.00001 2.05003 R33 2.64299 0.00000 -0.00001 0.00001 0.00000 2.64299 R34 2.04374 0.00001 -0.00004 0.00005 0.00000 2.04374 R35 2.76989 -0.00001 0.00001 -0.00002 -0.00001 2.76988 R36 2.65059 -0.00000 0.00001 -0.00001 -0.00001 2.65058 R37 2.65150 -0.00001 0.00001 -0.00002 -0.00001 2.65150 R38 2.61638 0.00000 0.00001 0.00000 0.00001 2.61639 R39 2.05140 0.00001 -0.00005 0.00005 0.00000 2.05140 R40 2.65194 -0.00000 0.00001 -0.00001 -0.00000 2.65194 R41 2.04958 0.00001 -0.00005 0.00004 -0.00000 2.04958 R42 2.65250 -0.00000 0.00002 -0.00001 0.00000 2.65250 R43 2.69304 0.00001 -0.00003 0.00003 0.00000 2.69304 R44 2.61567 0.00001 -0.00001 0.00002 0.00001 2.61568 R45 2.04992 0.00001 -0.00004 0.00004 -0.00000 2.04992 R46 2.04946 0.00001 -0.00004 0.00004 0.00000 2.04947 A1 1.54815 0.00000 -0.00000 0.00001 0.00000 1.54816 A2 1.88829 -0.00000 0.00002 -0.00003 -0.00002 1.88827 A3 1.78217 0.00001 -0.00003 0.00005 0.00002 1.78219 A4 1.77381 0.00001 -0.00002 0.00004 0.00002 1.77383 A5 1.91527 0.00000 -0.00000 0.00001 0.00000 1.91527 A6 2.10116 0.00001 -0.00004 0.00005 0.00001 2.10117 A7 2.25790 -0.00001 0.00004 -0.00005 -0.00001 2.25790 A8 1.95539 -0.00000 -0.00001 0.00000 -0.00001 1.95539 A9 2.02331 -0.00001 0.00004 -0.00007 -0.00003 2.02328 A10 2.14613 0.00000 -0.00001 0.00002 0.00001 2.14615 A11 2.11370 0.00001 -0.00003 0.00004 0.00002 2.11371 A12 1.93006 -0.00000 0.00002 -0.00003 -0.00001 1.93005 A13 2.21751 0.00001 -0.00001 0.00003 0.00002 2.21753 A14 2.13561 -0.00000 -0.00001 0.00000 -0.00001 2.13560 A15 1.94761 0.00000 -0.00003 0.00001 -0.00001 1.94760 A16 1.88037 0.00000 -0.00000 0.00003 0.00003 1.88040 A17 1.91356 -0.00000 0.00006 -0.00009 -0.00003 1.91352 A18 1.92532 0.00000 0.00003 0.00001 0.00004 1.92536 A19 1.88408 0.00000 -0.00002 0.00001 -0.00001 1.88407 A20 1.91295 0.00000 -0.00004 0.00003 -0.00002 1.91294 A21 1.81951 -0.00000 -0.00000 -0.00003 -0.00003 1.81948 A22 1.93858 -0.00001 0.00002 -0.00008 -0.00007 1.93852 A23 1.95622 0.00001 -0.00010 0.00013 0.00003 1.95625 A24 1.89782 0.00001 0.00012 -0.00002 0.00009 1.89792 A25 1.94128 -0.00000 0.00007 -0.00003 0.00004 1.94132 A26 1.90852 -0.00000 -0.00008 0.00002 -0.00006 1.90846 A27 2.09072 -0.00001 0.00005 -0.00005 0.00001 2.09073 A28 2.11399 0.00001 0.00001 0.00002 0.00003 2.11402 A29 2.07164 0.00000 -0.00007 0.00003 -0.00003 2.07161 A30 2.08266 -0.00000 0.00005 -0.00004 0.00001 2.08267 A31 2.12310 0.00000 0.00002 0.00002 0.00004 2.12313 A32 2.07548 -0.00000 -0.00007 0.00002 -0.00005 2.07543 A33 2.06981 -0.00000 -0.00000 -0.00001 -0.00001 2.06980 A34 2.08744 -0.00000 0.00004 -0.00002 0.00002 2.08746 A35 2.12499 0.00000 -0.00004 0.00003 -0.00001 2.12498 A36 2.04737 0.00000 0.00002 0.00001 0.00003 2.04740 A37 2.07869 0.00000 -0.00005 0.00002 -0.00003 2.07865 A38 2.15606 -0.00000 0.00003 -0.00003 0.00000 2.15607 A39 2.13387 -0.00000 -0.00003 -0.00003 -0.00005 2.13382 A40 2.06599 0.00000 -0.00004 0.00001 -0.00003 2.06596 A41 2.11177 -0.00000 -0.00001 -0.00001 -0.00002 2.11175 A42 2.10355 -0.00000 0.00005 -0.00000 0.00005 2.10360 A43 2.23408 0.00001 0.00003 0.00005 0.00009 2.23416 A44 2.04393 -0.00001 -0.00003 -0.00002 -0.00005 2.04389 A45 2.00501 -0.00001 -0.00000 -0.00004 -0.00004 2.00497 A46 1.96527 0.00000 -0.00000 0.00000 -0.00000 1.96527 A47 2.18493 0.00000 0.00001 0.00002 0.00003 2.18496 A48 2.13164 -0.00000 -0.00001 -0.00003 -0.00003 2.13161 A49 1.95048 0.00000 0.00001 -0.00000 0.00001 1.95049 A50 2.09949 -0.00000 0.00002 0.00000 0.00002 2.09951 A51 2.23317 -0.00000 -0.00003 -0.00000 -0.00003 2.23314 A52 2.00531 -0.00000 0.00000 -0.00001 -0.00000 2.00530 A53 2.09427 0.00000 0.00003 -0.00001 0.00002 2.09429 A54 2.18359 0.00000 -0.00003 0.00001 -0.00002 2.18358 A55 2.12202 -0.00000 -0.00001 -0.00001 -0.00002 2.12199 A56 2.08572 0.00000 0.00000 0.00000 0.00001 2.08572 A57 2.07545 0.00000 0.00001 0.00001 0.00002 2.07547 A58 2.10857 -0.00000 -0.00000 -0.00001 -0.00001 2.10856 A59 2.10138 -0.00000 0.00000 -0.00001 -0.00000 2.10137 A60 2.07323 0.00000 0.00000 0.00001 0.00002 2.07325 A61 2.09167 0.00000 -0.00001 0.00001 -0.00000 2.09167 A62 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A63 2.08921 -0.00000 0.00001 -0.00001 0.00000 2.08921 A64 2.09046 0.00000 0.00001 -0.00000 0.00001 2.09047 A65 2.09475 0.00000 -0.00001 0.00000 -0.00001 2.09474 A66 2.09798 -0.00000 -0.00000 0.00000 -0.00000 2.09798 A67 2.09260 -0.00000 -0.00001 -0.00000 -0.00001 2.09259 A68 2.08847 0.00000 0.00001 -0.00000 0.00000 2.08847 A69 2.10212 0.00000 -0.00000 0.00001 0.00001 2.10212 A70 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A71 2.07321 0.00000 -0.00000 0.00001 0.00001 2.07322 A72 2.10236 -0.00000 0.00000 -0.00001 -0.00001 2.10235 A73 3.14040 -0.00000 -0.00017 0.00016 -0.00002 3.14039 A74 3.14162 0.00000 -0.00007 0.00020 0.00013 3.14175 D1 -0.01366 -0.00000 -0.00017 0.00010 -0.00007 -0.01373 D2 3.07295 -0.00000 -0.00007 -0.00005 -0.00012 3.07283 D3 0.00474 0.00000 0.00014 -0.00008 0.00007 0.00480 D4 3.13758 -0.00000 -0.00012 -0.00006 -0.00017 3.13740 D5 -2.98198 -0.00000 0.00094 -0.00012 0.00082 -2.98116 D6 -0.94101 0.00000 0.00108 -0.00020 0.00088 -0.94014 D7 1.19966 0.00000 0.00091 -0.00014 0.00078 1.20044 D8 0.00403 0.00000 -0.00017 0.00026 0.00009 0.00412 D9 3.13580 -0.00000 0.00005 -0.00005 -0.00001 3.13580 D10 -0.01324 -0.00000 0.00007 -0.00013 -0.00006 -0.01330 D11 3.13180 -0.00000 0.00013 -0.00015 -0.00002 3.13179 D12 -0.01443 0.00000 -0.00013 0.00018 0.00004 -0.01439 D13 -3.02634 0.00000 -0.00018 0.00018 0.00000 -3.02634 D14 0.00646 -0.00000 0.00019 -0.00028 -0.00009 0.00638 D15 -3.12551 0.00000 -0.00002 0.00003 0.00001 -3.12550 D16 0.01844 0.00000 0.00004 -0.00003 0.00001 0.01845 D17 -3.12642 -0.00000 -0.00002 -0.00001 -0.00003 -3.12644 D18 3.01522 0.00000 0.00009 -0.00003 0.00006 3.01528 D19 -0.12963 -0.00000 0.00003 -0.00000 0.00002 -0.12961 D20 1.71547 0.00000 -0.00027 0.00012 -0.00015 1.71532 D21 -0.40047 -0.00000 -0.00029 0.00008 -0.00021 -0.40069 D22 -2.48125 -0.00000 -0.00027 0.00008 -0.00019 -2.48144 D23 -1.26801 0.00000 -0.00032 0.00012 -0.00020 -1.26821 D24 2.89923 -0.00000 -0.00034 0.00008 -0.00026 2.89897 D25 0.81846 0.00000 -0.00032 0.00008 -0.00024 0.81822 D26 0.01899 0.00000 0.00014 -0.00009 0.00006 0.01904 D27 -3.06954 0.00000 0.00005 0.00005 0.00010 -3.06944 D28 -0.01571 0.00000 -0.00003 0.00003 -0.00000 -0.01571 D29 3.13231 0.00000 -0.00002 0.00007 0.00004 3.13235 D30 1.18940 -0.00001 0.00018 -0.00014 0.00005 1.18945 D31 -0.87963 -0.00000 0.00011 -0.00001 0.00010 -0.87953 D32 -2.98225 0.00000 0.00009 -0.00001 0.00008 -2.98217 D33 -3.00418 -0.00000 0.00018 -0.00008 0.00010 -3.00408 D34 1.20997 0.00000 0.00011 0.00004 0.00015 1.21013 D35 -0.89264 0.00000 0.00010 0.00004 0.00014 -0.89251 D36 -0.91441 -0.00000 0.00014 -0.00004 0.00010 -0.91431 D37 -2.98344 0.00000 0.00007 0.00008 0.00015 -2.98329 D38 1.19713 0.00000 0.00005 0.00009 0.00014 1.19726 D39 -0.09162 0.00000 -0.00001 -0.00005 -0.00005 -0.09167 D40 -3.10621 0.00000 0.00000 -0.00010 -0.00009 -3.10630 D41 1.90082 -0.00000 0.00007 -0.00014 -0.00007 1.90075 D42 -1.11376 -0.00000 0.00008 -0.00019 -0.00011 -1.11388 D43 -2.25963 -0.00000 0.00017 -0.00017 -0.00000 -2.25963 D44 1.00897 -0.00000 0.00018 -0.00022 -0.00004 1.00893 D45 0.21333 0.00000 -0.00052 0.00009 -0.00044 0.21290 D46 -2.94864 -0.00000 -0.00044 0.00003 -0.00042 -2.94906 D47 -1.81593 0.00000 -0.00050 0.00006 -0.00044 -1.81637 D48 1.30529 0.00000 -0.00042 -0.00000 -0.00042 1.30486 D49 2.37096 -0.00000 -0.00063 0.00009 -0.00054 2.37042 D50 -0.79101 -0.00000 -0.00055 0.00003 -0.00053 -0.79154 D51 -3.03518 -0.00000 -0.00010 0.00003 -0.00006 -3.03524 D52 0.03866 -0.00000 -0.00008 0.00001 -0.00007 0.03859 D53 -0.01752 0.00000 -0.00010 0.00008 -0.00002 -0.01754 D54 3.05632 0.00000 -0.00008 0.00006 -0.00003 3.05629 D55 -0.00904 -0.00000 0.00015 -0.00001 0.00014 -0.00889 D56 3.06752 -0.00000 0.00020 -0.00008 0.00012 3.06764 D57 -3.02498 -0.00000 0.00015 -0.00005 0.00010 -3.02488 D58 0.05158 -0.00000 0.00020 -0.00013 0.00008 0.05165 D59 -3.13616 -0.00000 0.00003 -0.00009 -0.00006 -3.13622 D60 -0.04146 -0.00000 -0.00008 0.00002 -0.00005 -0.04151 D61 0.07132 -0.00000 0.00001 -0.00007 -0.00006 0.07127 D62 -3.11716 -0.00000 -0.00010 0.00004 -0.00005 -3.11721 D63 -3.12384 0.00000 0.00005 0.00003 0.00008 -3.12376 D64 0.06548 0.00000 0.00016 -0.00001 0.00015 0.06563 D65 0.06510 -0.00000 0.00015 -0.00008 0.00007 0.06518 D66 -3.02877 -0.00000 0.00027 -0.00012 0.00014 -3.02862 D67 -0.03051 0.00000 -0.00005 0.00004 -0.00002 -0.03052 D68 3.06106 0.00000 -0.00018 0.00008 -0.00009 3.06097 D69 3.04745 0.00000 -0.00007 -0.00001 -0.00008 3.04736 D70 -0.02739 0.00000 -0.00013 0.00007 -0.00006 -0.02744 D71 0.03819 0.00000 -0.00001 0.00005 0.00004 0.03823 D72 3.11983 -0.00000 0.00010 -0.00011 -0.00001 3.11982 D73 -3.08341 0.00000 -0.00009 0.00011 0.00002 -3.08339 D74 -0.00177 -0.00000 0.00002 -0.00005 -0.00003 -0.00179 D75 0.00503 -0.00000 -0.00010 0.00005 -0.00005 0.00498 D76 3.13982 -0.00000 -0.00011 0.00001 -0.00010 3.13972 D77 -3.12698 0.00000 0.00019 0.00002 0.00021 -3.12677 D78 0.00781 0.00000 0.00017 -0.00001 0.00016 0.00797 D79 -3.10910 0.00001 0.00125 0.00023 0.00148 -3.10762 D80 0.03071 0.00001 0.00121 0.00025 0.00145 0.03216 D81 0.03962 0.00001 0.00126 0.00027 0.00153 0.04115 D82 -3.10376 0.00001 0.00122 0.00029 0.00150 -3.10226 D83 3.14119 0.00000 0.00001 0.00001 0.00002 3.14121 D84 0.00335 0.00000 0.00012 0.00004 0.00016 0.00350 D85 0.00138 0.00000 0.00005 -0.00000 0.00005 0.00142 D86 -3.13646 0.00000 0.00016 0.00002 0.00018 -3.13628 D87 -3.14112 -0.00000 -0.00001 -0.00001 -0.00002 -3.14114 D88 0.00045 -0.00000 0.00001 -0.00002 -0.00001 0.00044 D89 -0.00127 -0.00000 -0.00005 0.00000 -0.00005 -0.00131 D90 3.14030 -0.00000 -0.00003 -0.00000 -0.00004 3.14026 D91 -0.00061 -0.00000 -0.00002 0.00000 -0.00001 -0.00062 D92 -3.14073 0.00000 0.00002 0.00001 0.00003 -3.14070 D93 3.13730 -0.00000 -0.00013 -0.00002 -0.00015 3.13715 D94 -0.00283 -0.00000 -0.00009 -0.00001 -0.00010 -0.00293 D95 -0.00030 -0.00000 -0.00002 -0.00000 -0.00002 -0.00032 D96 -3.14085 -0.00000 0.00000 -0.00001 -0.00000 -3.14085 D97 3.13984 -0.00000 -0.00005 -0.00001 -0.00006 3.13978 D98 -0.00072 -0.00000 -0.00003 -0.00002 -0.00005 -0.00076 D99 0.00041 0.00000 0.00001 0.00000 0.00002 0.00042 D100 -3.14106 -0.00000 0.00001 -0.00000 0.00000 -3.14105 D101 3.14096 0.00000 -0.00001 0.00001 0.00000 3.14096 D102 -0.00051 -0.00000 -0.00002 0.00000 -0.00001 -0.00052 D103 0.00038 0.00000 0.00002 -0.00000 0.00002 0.00040 D104 -3.14118 0.00000 0.00000 0.00000 0.00001 -3.14117 D105 -3.14134 0.00000 0.00003 0.00000 0.00003 -3.14131 D106 0.00028 0.00000 0.00001 0.00001 0.00002 0.00030 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004141 0.000006 NO RMS Displacement 0.000770 0.000004 NO Predicted change in Energy=-2.982426D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201661 5.351570 7.781526 2 9 0 0.040064 7.359276 1.084094 3 9 0 2.840745 10.170459 4.825514 4 8 0 2.579041 5.935038 5.057229 5 1 0 1.627932 5.762742 5.062430 6 7 0 4.923982 6.181959 1.628338 7 7 0 4.782091 8.222908 2.627130 8 7 0 4.643054 7.223956 3.542036 9 7 0 1.784756 7.730229 8.792142 10 7 0 0.050299 9.111742 16.070620 11 6 0 4.951180 7.537092 1.506448 12 6 0 4.717407 6.024316 2.923027 13 6 0 4.292171 7.528573 4.906721 14 6 0 2.775933 7.336317 5.162088 15 6 0 1.979606 8.099838 4.055437 16 6 0 1.297317 7.381813 3.071671 17 6 0 0.699718 8.066143 2.021424 18 6 0 0.720132 9.461683 1.946564 19 6 0 1.424964 10.134566 2.915005 20 6 0 2.057104 9.487515 3.939127 21 6 0 2.387630 7.853482 6.488694 22 6 0 2.104722 7.132941 7.633466 23 6 0 1.822578 5.506333 9.427538 24 6 0 1.636865 6.843458 9.793219 25 6 0 1.297743 7.309586 11.140871 26 6 0 1.175200 6.418557 12.217169 27 6 0 0.854604 6.876375 13.483879 28 6 0 0.649352 8.247766 13.699593 29 6 0 0.770789 9.147597 12.629185 30 6 0 1.091578 8.678938 11.366909 31 6 0 0.320093 8.723196 15.002072 32 1 0 5.109367 8.039779 0.562443 33 1 0 4.618535 5.090693 3.457556 34 1 0 1.273774 6.298886 3.071916 35 1 0 0.149329 9.958076 1.164318 36 1 0 2.328850 8.930841 6.601388 37 1 0 1.742703 4.628276 10.053863 38 1 0 1.334395 5.354800 12.070523 39 1 0 0.762135 6.182307 14.312165 40 1 0 0.612227 10.207335 12.798126 41 1 0 1.188086 9.366171 10.533479 42 1 0 4.580343 8.560332 5.100917 43 1 0 4.834945 6.862534 5.583145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318400 0.000000 3 F 5.689299 5.453879 0.000000 4 O 2.811520 4.925511 4.249820 0.000000 5 H 2.809219 4.571368 4.577665 0.966604 0.000000 6 N 6.779551 5.053211 5.519959 4.161371 4.778355 7 N 6.439798 5.060993 3.520607 3.999145 4.683143 8 N 5.238273 5.219896 3.684768 2.866578 3.679362 9 N 2.617856 7.911736 4.775351 4.219381 4.219758 10 N 9.352878 15.088645 11.634427 11.738005 11.613999 11 C 7.191173 4.932451 4.733367 4.560884 5.180474 12 C 5.512402 5.200128 4.932729 3.022482 3.767004 13 C 4.168223 5.720276 3.015426 2.344530 3.200090 14 C 3.336235 4.910758 2.854793 1.418923 1.950379 15 C 4.635302 3.624795 2.371087 2.459525 2.568993 16 C 5.207923 2.351947 3.637951 2.770995 2.587242 17 C 6.542439 1.346623 4.107927 4.158073 3.926188 18 C 7.289358 2.372016 3.645232 5.056580 4.920862 19 C 6.867557 3.601724 2.378186 4.853561 4.874985 20 C 5.647209 4.092563 1.366085 3.760673 3.914069 21 C 2.822333 5.913122 2.887882 2.401282 2.642455 22 C 1.790140 6.870831 4.201528 2.880443 2.952119 23 C 1.696175 8.730625 6.630940 4.455965 4.376963 24 C 2.567417 8.869312 6.098881 4.913504 4.852668 25 C 3.992003 10.135235 7.102759 6.367245 6.280860 26 C 4.676217 11.230265 8.455020 7.312271 7.198983 27 C 6.054454 12.435889 9.474335 8.652643 8.529890 28 C 6.769131 12.661417 9.340677 9.152206 9.040662 29 C 6.321156 11.705604 8.138074 8.421688 8.333530 30 C 5.015838 10.420339 6.933547 7.039431 6.966946 31 C 8.188067 13.987452 10.583506 10.572444 10.453287 32 H 8.233856 5.141308 5.278278 5.570959 6.128228 33 H 4.960449 5.634022 5.553006 2.726061 3.459910 34 H 4.892731 2.568638 4.529855 2.403659 2.091656 35 H 8.319820 2.602333 4.548976 6.102712 5.914590 36 H 3.770952 6.176480 2.225403 3.379624 3.591174 37 H 2.428438 9.529644 7.697865 5.231964 5.120019 38 H 4.375803 11.242546 8.828919 7.146476 7.026091 39 H 6.738813 13.299944 10.498691 9.434836 9.299637 40 H 7.160379 12.068859 8.278296 9.057724 8.979257 41 H 4.971679 9.728127 5.996585 6.610351 6.565862 42 H 4.810399 6.179930 2.386327 3.301406 4.067520 43 H 3.748343 6.593868 3.936141 2.495183 3.430105 6 7 8 9 10 6 N 0.000000 7 N 2.276663 0.000000 8 N 2.197025 1.361723 0.000000 9 N 7.973204 6.872709 5.999150 0.000000 10 N 15.521467 14.279612 13.476741 7.608756 0.000000 11 C 1.360876 1.324712 2.082454 7.946375 15.447112 12 C 1.320509 2.219357 1.351975 6.779166 14.288922 13 C 3.600049 2.432829 1.441622 4.628639 12.047097 14 C 4.293489 3.352123 2.474537 3.783503 11.383202 15 C 4.270646 3.147877 2.850387 4.755097 12.211093 16 C 4.083572 3.612300 3.382324 5.751763 13.172714 17 C 4.642098 4.130039 4.309459 6.865330 14.103011 18 C 5.341369 4.300843 4.789809 7.140959 14.144260 19 C 5.433392 3.873966 4.384167 6.360112 13.266729 20 C 4.948276 3.278128 3.459554 5.168557 12.302097 21 C 5.731504 4.558684 3.763779 2.384223 9.942819 22 C 6.701803 5.780981 4.815726 1.342259 8.906282 23 C 8.420374 7.898357 6.748663 2.313196 7.763407 24 C 8.826551 7.946582 6.946887 1.345507 6.860617 25 C 10.242531 9.244384 8.303056 2.435293 5.395026 26 C 11.235332 10.403566 9.377239 3.717910 4.834019 27 C 12.553721 11.623567 10.644877 4.858667 3.512122 28 C 12.971324 11.818613 10.962382 5.063602 2.593663 29 C 12.126940 10.816039 10.063355 4.214257 3.516229 30 C 10.759275 9.497978 8.715423 2.830189 4.836991 31 C 14.370471 13.164304 12.339698 6.457124 1.168568 32 H 2.149883 2.098471 3.124258 8.881262 16.347686 33 H 2.151790 3.244554 2.135077 6.592061 14.004535 34 H 3.927036 4.025914 3.525453 5.918685 13.355724 35 H 6.105055 5.158790 5.772566 8.113053 14.930638 36 H 6.246783 4.723801 4.198647 2.556738 9.741194 37 H 9.139144 8.792931 7.586402 3.349003 7.692013 38 H 11.072875 10.454201 9.336812 4.073484 5.635982 39 H 13.349174 12.524542 11.495314 5.823441 3.490052 40 H 12.631669 11.170267 10.527265 4.853739 3.496470 41 H 10.168464 8.759811 8.087408 2.462636 5.658553 42 H 4.222979 2.504831 2.054250 4.704202 11.881066 43 H 4.013927 3.254449 2.081724 4.511564 11.744740 11 12 13 14 15 11 C 0.000000 12 C 2.085627 0.000000 13 C 3.463556 2.525600 0.000000 14 C 4.258605 3.240997 1.549566 0.000000 15 C 3.955285 3.617415 2.529622 1.562618 0.000000 16 C 3.978033 3.682649 3.515409 2.560902 1.396021 17 C 4.315093 4.596060 4.638926 3.834981 2.403426 18 C 4.668996 5.361640 5.025824 4.368420 2.808602 19 C 4.600555 5.266346 4.356491 3.834670 2.397568 20 C 4.254146 4.483683 3.125574 2.576820 1.394698 21 C 5.612011 4.635481 2.497094 1.475846 2.479499 22 C 6.768014 5.499401 3.518039 2.568968 3.708482 23 C 8.755330 7.138417 5.534088 4.738332 5.967444 24 C 8.951893 7.573656 5.603382 4.794555 5.883715 25 C 10.306380 8.993274 6.919479 6.158865 7.161900 26 C 11.411778 9.954081 8.024356 7.292379 8.371836 27 C 12.675856 11.277360 9.263362 8.553085 9.573819 28 C 12.949270 11.731461 9.544736 8.845456 9.736591 29 C 11.991025 10.933443 8.640476 7.940962 8.721708 30 C 10.650307 9.565186 7.300765 6.568066 7.387934 31 C 14.317321 13.134826 10.914240 10.236204 11.089246 32 H 1.081140 3.128591 4.449932 5.205431 4.690418 33 H 3.146799 1.080347 2.854795 3.368003 4.046772 34 H 4.184156 3.457768 3.740236 2.775169 2.170009 35 H 5.388506 6.279718 6.088613 5.454799 3.893782 36 H 5.897251 5.261505 2.948370 2.194078 2.700816 37 H 9.581954 7.851536 6.434640 5.685993 6.934622 38 H 11.377311 9.775976 8.049459 7.330137 8.496654 39 H 13.541415 12.057429 10.135875 9.439864 10.505219 40 H 12.387845 11.483367 9.109996 8.439991 9.096476 41 H 9.949558 9.030121 6.683750 5.957635 6.647942 42 H 3.755629 3.345649 1.088706 2.181249 2.840584 43 H 4.133763 2.791532 1.093508 2.154366 3.466666 16 17 18 19 20 16 C 0.000000 17 C 1.388686 0.000000 18 C 2.434105 1.397696 0.000000 19 C 2.760161 2.367033 1.373841 0.000000 20 C 2.400779 2.745975 2.399681 1.366420 0.000000 21 C 3.617638 4.780248 5.098804 4.347565 3.046244 22 C 4.639377 5.860027 6.299285 5.633445 4.381144 23 C 6.647584 7.916057 8.533765 7.999483 6.784355 24 C 6.751617 7.923004 8.322589 7.627983 6.437237 25 C 8.069524 9.170296 9.460467 8.698366 7.562085 26 C 9.196897 10.338947 10.721615 10.020048 8.872555 27 C 10.433865 11.525077 11.824193 11.074395 9.968267 28 C 10.682812 11.679690 11.815765 10.975834 9.939087 29 C 9.733514 10.662982 10.687357 9.786079 8.791317 30 C 8.398562 9.373748 9.460103 8.582813 7.533789 31 C 12.045279 13.002809 13.082495 12.219243 11.224533 32 H 4.610951 4.644817 4.816948 4.847423 4.776426 33 H 4.053225 5.125710 6.048653 5.994491 5.111251 34 H 1.083183 2.134542 3.402384 3.841864 3.396030 35 H 3.404850 2.148714 1.088178 2.173315 3.400089 36 H 3.990295 4.937393 4.953500 3.981883 2.733380 37 H 7.518733 8.799251 9.493986 9.021280 7.816716 38 H 9.224397 10.427779 10.942502 10.328498 9.149931 39 H 11.316976 12.434429 12.793129 12.081182 10.963633 40 H 10.151692 10.987705 10.877685 9.916749 9.004869 41 H 7.721929 8.624596 8.600187 7.660789 6.652473 42 H 4.035468 4.978629 5.065926 4.148836 2.928508 43 H 4.369435 5.588795 6.075523 5.427075 4.160495 21 22 23 24 25 21 C 0.000000 22 C 1.381926 0.000000 23 C 3.803314 2.438063 0.000000 24 C 3.536054 2.228726 1.398612 0.000000 25 C 4.808995 3.603374 2.542181 1.465758 0.000000 26 C 6.028633 4.731245 3.005543 2.503839 1.402628 27 C 7.227553 5.987984 4.389520 3.772796 2.423578 28 C 7.427930 6.337100 5.209834 4.266969 2.801366 29 C 6.480319 5.549362 4.961412 3.755243 2.423024 30 C 5.114500 4.165952 3.789583 2.478472 1.403112 31 C 8.803904 7.746622 6.609168 5.692052 4.226460 32 H 6.524034 7.736254 9.788322 9.934620 11.267866 33 H 4.668805 5.284720 6.605363 7.218252 8.659358 34 H 3.915587 4.711037 6.428317 6.753096 8.132043 35 H 6.147218 7.324946 9.534075 9.293629 10.385806 36 H 1.084831 2.085152 4.468857 3.876053 4.929356 37 H 4.850600 3.501818 1.081502 2.232973 2.927285 38 H 6.205605 4.841762 2.691961 2.737463 2.164897 39 H 8.163440 6.878318 5.043913 4.650070 3.408040 40 H 6.964310 6.192992 5.909757 4.625475 3.407841 41 H 4.481899 3.773276 4.064976 2.667108 2.147206 42 H 2.689526 3.818369 5.970914 5.799087 6.987193 43 H 2.791299 3.425063 5.068826 5.287041 6.603028 26 27 28 29 30 26 C 0.000000 27 C 1.384534 0.000000 28 C 2.412490 1.403344 0.000000 29 C 2.789438 2.428164 1.403645 0.000000 30 C 2.416455 2.790511 2.413067 1.384156 0.000000 31 C 3.714600 2.449767 1.425095 2.452313 3.716391 32 H 12.407202 13.653572 13.875148 12.870773 11.545027 33 H 9.505293 10.857393 11.428948 10.741620 9.374049 34 H 9.146567 10.436387 10.822919 9.985467 8.631614 35 H 11.651014 12.718722 12.661292 11.510268 10.325546 36 H 6.259350 7.332319 7.326105 6.229676 4.929958 37 H 2.864796 4.196150 5.252378 5.291612 4.307658 38 H 1.085553 2.131423 3.390045 3.874928 3.406453 39 H 2.148359 1.084591 2.157332 3.409610 3.875078 40 H 3.874182 3.409443 2.157297 1.084770 2.148059 41 H 3.394614 3.874939 3.400786 2.147997 1.084531 42 H 8.174548 9.326890 9.459790 8.457683 7.172740 43 H 7.589540 8.846746 9.236601 8.448998 7.124889 31 32 33 34 35 31 C 0.000000 32 H 15.228496 0.000000 33 H 12.843190 4.161695 0.000000 34 H 12.211282 4.903054 3.577133 0.000000 35 H 13.893795 5.352018 6.994582 4.277029 0.000000 36 H 8.640006 6.707767 5.465627 4.527422 5.947038 37 H 6.578522 10.632961 7.210791 7.194333 10.486641 38 H 4.579179 12.405460 9.221634 9.048199 11.897052 39 H 2.669735 14.539721 11.570911 11.252492 13.692985 40 H 2.673086 13.214935 11.378786 10.502989 11.645682 41 H 4.597298 10.796172 8.950776 8.067869 9.445134 42 H 10.780033 4.598760 3.839334 4.490477 6.089695 43 H 10.609531 5.164171 2.775677 4.393849 7.145867 36 37 38 39 40 36 H 0.000000 37 H 5.547541 0.000000 38 H 6.609723 2.182079 0.000000 39 H 8.334573 4.637851 2.457073 0.000000 40 H 6.555592 6.319403 4.959640 4.302980 0.000000 41 H 4.117304 4.794296 4.298256 4.959525 2.483505 42 H 2.730918 6.931445 8.329886 10.250892 8.815077 43 H 3.405176 5.877176 7.524174 9.656411 9.004165 41 42 43 41 H 0.000000 42 H 6.455193 0.000000 43 H 6.638794 1.783222 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): 0.3457701 0.0570050 0.0542791 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 2809.8790534898 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.001275 0.000586 -0.000235 Rot= 1.000000 -0.000009 0.000003 0.000045 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= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1904 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3384 688. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539463 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 0.000006834 0.000007631 -0.000002797 2 9 -0.000003951 -0.000008176 -0.000007701 3 9 -0.000011242 -0.000010132 -0.000012558 4 8 0.000023864 0.000021695 0.000001397 5 1 -0.000018882 -0.000005351 0.000008523 6 7 -0.000003902 0.000001150 -0.000006959 7 7 -0.000005151 -0.000003282 0.000003764 8 7 0.000012234 0.000005646 -0.000008460 9 7 0.000003257 0.000001154 0.000003142 10 7 -0.000006245 0.000000599 -0.000005345 11 6 0.000007233 -0.000005833 0.000009567 12 6 0.000004107 0.000008985 0.000006895 13 6 -0.000005595 0.000002742 -0.000000560 14 6 -0.000013936 -0.000033373 0.000017720 15 6 -0.000004107 0.000021621 -0.000017027 16 6 -0.000001273 -0.000004151 -0.000004088 17 6 0.000011364 0.000009834 0.000013952 18 6 0.000000655 -0.000011105 0.000002379 19 6 -0.000008634 -0.000004172 -0.000013372 20 6 0.000020805 -0.000003381 0.000028268 21 6 0.000007174 -0.000009590 -0.000009385 22 6 -0.000003282 -0.000004627 0.000000832 23 6 -0.000007016 0.000003887 -0.000009645 24 6 0.000003995 0.000003049 0.000003159 25 6 -0.000001892 0.000005591 -0.000000689 26 6 0.000000381 0.000009069 0.000002115 27 6 -0.000001976 0.000009409 -0.000007081 28 6 -0.000003012 -0.000000860 -0.000009592 29 6 -0.000003187 -0.000005959 0.000004076 30 6 -0.000003999 -0.000009749 -0.000001951 31 6 0.000001711 0.000006612 0.000009876 32 1 0.000002909 0.000001122 -0.000005938 33 1 0.000000987 -0.000006706 0.000006145 34 1 0.000001399 -0.000005871 -0.000001393 35 1 -0.000000379 0.000001745 -0.000005986 36 1 -0.000001833 0.000006635 0.000000473 37 1 -0.000001415 -0.000005138 0.000004980 38 1 0.000003014 -0.000006472 -0.000001413 39 1 -0.000002032 -0.000002509 0.000005962 40 1 -0.000004596 0.000008067 -0.000000186 41 1 -0.000001158 0.000005623 -0.000005160 42 1 0.000001477 0.000009496 0.000000791 43 1 0.000005297 -0.000004924 0.000003275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033373 RMS 0.000008496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020938 RMS 0.000004637 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -2.93D-08 DEPred=-2.98D-08 R= 9.81D-01 Trust test= 9.81D-01 RLast= 3.63D-03 DXMaxT set to 2.85D-01 ITU= 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00171 0.00597 0.01009 0.01114 0.01186 Eigenvalues --- 0.01423 0.01530 0.01568 0.01672 0.01757 Eigenvalues --- 0.01800 0.01828 0.01872 0.01998 0.02044 Eigenvalues --- 0.02047 0.02117 0.02122 0.02130 0.02146 Eigenvalues --- 0.02169 0.02173 0.02189 0.02203 0.02207 Eigenvalues --- 0.02213 0.02240 0.02273 0.02299 0.02330 Eigenvalues --- 0.02438 0.02451 0.02470 0.02510 0.03375 Eigenvalues --- 0.04887 0.05287 0.05507 0.07039 0.07383 Eigenvalues --- 0.08190 0.08304 0.09340 0.12680 0.14638 Eigenvalues --- 0.15758 0.15921 0.15998 0.16000 0.16001 Eigenvalues --- 0.16002 0.16008 0.16013 0.16044 0.16066 Eigenvalues --- 0.16902 0.17467 0.21174 0.22048 0.22424 Eigenvalues --- 0.22954 0.23470 0.23599 0.23663 0.23782 Eigenvalues --- 0.23956 0.24124 0.24854 0.24916 0.24981 Eigenvalues --- 0.24998 0.25101 0.25332 0.25972 0.26115 Eigenvalues --- 0.26434 0.27749 0.30254 0.33060 0.34107 Eigenvalues --- 0.34300 0.34564 0.34846 0.34986 0.35055 Eigenvalues --- 0.35140 0.35184 0.35342 0.35432 0.35600 Eigenvalues --- 0.35714 0.36116 0.36326 0.37347 0.37818 Eigenvalues --- 0.40193 0.41416 0.41540 0.42210 0.42277 Eigenvalues --- 0.43804 0.44231 0.44504 0.45165 0.45374 Eigenvalues --- 0.46071 0.46495 0.46699 0.47233 0.48613 Eigenvalues --- 0.49161 0.49917 0.50917 0.51154 0.51705 Eigenvalues --- 0.53112 0.53707 0.54721 0.55644 0.58416 Eigenvalues --- 0.59097 0.65934 1.22493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.63423756D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.85186 -0.85186 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072860 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38287 -0.00001 -0.00001 -0.00002 -0.00003 3.38285 R2 3.20531 -0.00000 -0.00003 0.00000 -0.00003 3.20528 R3 2.54475 0.00001 -0.00001 0.00001 0.00000 2.54475 R4 2.58153 -0.00002 0.00001 -0.00003 -0.00002 2.58150 R5 1.82662 0.00002 -0.00001 0.00002 0.00001 1.82662 R6 2.68138 -0.00002 0.00003 -0.00002 0.00001 2.68139 R7 2.57168 -0.00000 0.00001 -0.00000 0.00001 2.57169 R8 2.49540 0.00000 0.00002 -0.00001 0.00001 2.49541 R9 2.57328 -0.00001 0.00001 -0.00001 -0.00000 2.57328 R10 2.50334 0.00000 -0.00000 0.00000 -0.00000 2.50334 R11 2.55486 -0.00000 -0.00002 0.00000 -0.00002 2.55485 R12 2.72427 0.00000 0.00000 0.00000 0.00000 2.72427 R13 2.53650 -0.00000 0.00001 -0.00000 0.00000 2.53651 R14 2.54264 -0.00000 -0.00000 0.00000 -0.00000 2.54264 R15 2.20827 -0.00000 0.00000 -0.00000 -0.00000 2.20827 R16 2.04306 0.00001 0.00000 0.00000 0.00001 2.04306 R17 2.04156 0.00001 0.00001 0.00000 0.00001 2.04157 R18 2.92825 0.00001 -0.00004 0.00002 -0.00002 2.92823 R19 2.05736 0.00001 -0.00000 0.00001 0.00001 2.05737 R20 2.06643 0.00001 -0.00001 0.00001 0.00000 2.06643 R21 2.95292 0.00001 -0.00004 0.00005 0.00001 2.95293 R22 2.78895 -0.00001 0.00001 -0.00004 -0.00003 2.78892 R23 2.63810 0.00000 -0.00000 0.00001 0.00001 2.63810 R24 2.63560 -0.00001 0.00002 -0.00002 0.00000 2.63560 R25 2.62424 -0.00000 -0.00000 -0.00000 -0.00000 2.62423 R26 2.04692 0.00000 0.00001 -0.00000 0.00001 2.04693 R27 2.64126 -0.00001 0.00000 -0.00000 -0.00000 2.64126 R28 2.59618 -0.00000 0.00001 -0.00001 0.00000 2.59618 R29 2.05636 0.00001 0.00000 0.00000 0.00001 2.05637 R30 2.58216 0.00001 -0.00000 0.00001 0.00001 2.58217 R31 2.61146 -0.00001 0.00000 -0.00001 -0.00001 2.61145 R32 2.05003 0.00001 0.00001 0.00001 0.00001 2.05005 R33 2.64299 0.00000 0.00000 0.00000 0.00000 2.64300 R34 2.04374 0.00001 0.00000 0.00001 0.00001 2.04375 R35 2.76988 -0.00000 -0.00001 -0.00000 -0.00001 2.76987 R36 2.65058 -0.00000 -0.00000 0.00000 -0.00000 2.65058 R37 2.65150 -0.00000 -0.00000 -0.00000 -0.00001 2.65149 R38 2.61639 -0.00000 0.00001 -0.00000 0.00001 2.61639 R39 2.05140 0.00001 0.00000 0.00001 0.00001 2.05141 R40 2.65194 -0.00000 -0.00000 -0.00000 -0.00000 2.65193 R41 2.04958 0.00001 -0.00000 0.00001 0.00001 2.04959 R42 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R43 2.69304 0.00001 0.00000 0.00001 0.00001 2.69305 R44 2.61568 0.00000 0.00000 0.00000 0.00001 2.61568 R45 2.04992 0.00001 -0.00000 0.00001 0.00000 2.04992 R46 2.04947 0.00001 0.00000 0.00000 0.00001 2.04947 A1 1.54816 -0.00000 0.00000 -0.00001 -0.00000 1.54815 A2 1.88827 0.00000 -0.00001 0.00001 -0.00000 1.88827 A3 1.78219 -0.00000 0.00002 -0.00003 -0.00001 1.78217 A4 1.77383 -0.00000 0.00002 -0.00003 -0.00001 1.77381 A5 1.91527 0.00000 0.00000 0.00001 0.00001 1.91528 A6 2.10117 0.00001 0.00001 0.00000 0.00001 2.10119 A7 2.25790 -0.00001 -0.00001 -0.00002 -0.00003 2.25787 A8 1.95539 -0.00000 -0.00000 -0.00002 -0.00002 1.95537 A9 2.02328 0.00000 -0.00003 0.00003 0.00001 2.02329 A10 2.14615 -0.00000 0.00001 -0.00002 -0.00001 2.14614 A11 2.11371 0.00000 0.00001 -0.00001 0.00000 2.11372 A12 1.93005 0.00000 -0.00001 0.00001 0.00000 1.93005 A13 2.21753 0.00000 0.00002 -0.00001 0.00001 2.21754 A14 2.13560 -0.00000 -0.00001 -0.00000 -0.00001 2.13559 A15 1.94760 0.00001 -0.00001 0.00001 -0.00000 1.94760 A16 1.88040 -0.00000 0.00003 -0.00001 0.00002 1.88042 A17 1.91352 -0.00000 -0.00003 -0.00001 -0.00004 1.91349 A18 1.92536 -0.00000 0.00004 -0.00000 0.00003 1.92539 A19 1.88407 -0.00000 -0.00001 -0.00000 -0.00001 1.88406 A20 1.91294 0.00000 -0.00001 0.00001 -0.00001 1.91293 A21 1.81948 0.00001 -0.00003 0.00005 0.00002 1.81950 A22 1.93852 0.00000 -0.00006 0.00010 0.00004 1.93856 A23 1.95625 -0.00001 0.00002 -0.00006 -0.00004 1.95621 A24 1.89792 -0.00001 0.00008 -0.00006 0.00002 1.89794 A25 1.94132 -0.00000 0.00003 -0.00004 -0.00001 1.94131 A26 1.90846 0.00001 -0.00005 0.00002 -0.00003 1.90843 A27 2.09073 0.00000 0.00000 0.00003 0.00003 2.09076 A28 2.11402 -0.00001 0.00003 -0.00005 -0.00003 2.11400 A29 2.07161 0.00000 -0.00003 0.00002 -0.00001 2.07160 A30 2.08267 -0.00000 0.00001 -0.00001 0.00000 2.08267 A31 2.12313 0.00000 0.00003 0.00001 0.00004 2.12318 A32 2.07543 0.00000 -0.00004 -0.00000 -0.00005 2.07539 A33 2.06980 -0.00000 -0.00001 -0.00000 -0.00001 2.06979 A34 2.08746 -0.00000 0.00002 -0.00001 0.00001 2.08747 A35 2.12498 0.00000 -0.00001 0.00001 -0.00000 2.12498 A36 2.04740 -0.00000 0.00002 -0.00001 0.00001 2.04741 A37 2.07865 0.00000 -0.00003 0.00002 -0.00000 2.07865 A38 2.15607 -0.00000 0.00000 -0.00001 -0.00000 2.15606 A39 2.13382 0.00000 -0.00005 0.00003 -0.00002 2.13380 A40 2.06596 0.00000 -0.00002 0.00000 -0.00002 2.06594 A41 2.11175 0.00000 -0.00002 0.00002 0.00000 2.11175 A42 2.10360 -0.00001 0.00004 -0.00003 0.00002 2.10362 A43 2.23416 -0.00002 0.00008 -0.00009 -0.00001 2.23415 A44 2.04389 0.00001 -0.00004 0.00005 0.00001 2.04389 A45 2.00497 0.00001 -0.00003 0.00004 0.00001 2.00498 A46 1.96527 0.00001 -0.00000 0.00002 0.00002 1.96529 A47 2.18496 -0.00002 0.00003 -0.00006 -0.00003 2.18493 A48 2.13161 0.00001 -0.00003 0.00004 0.00001 2.13162 A49 1.95049 0.00000 0.00001 0.00000 0.00001 1.95050 A50 2.09951 -0.00000 0.00002 -0.00000 0.00002 2.09953 A51 2.23314 -0.00000 -0.00002 0.00000 -0.00002 2.23312 A52 2.00530 -0.00000 -0.00000 0.00000 -0.00000 2.00530 A53 2.09429 -0.00000 0.00002 -0.00000 0.00001 2.09430 A54 2.18358 0.00000 -0.00001 0.00000 -0.00001 2.18356 A55 2.12199 -0.00000 -0.00002 -0.00000 -0.00002 2.12197 A56 2.08572 0.00000 0.00001 0.00000 0.00001 2.08574 A57 2.07547 0.00000 0.00001 0.00000 0.00001 2.07548 A58 2.10856 -0.00000 -0.00001 0.00000 -0.00001 2.10855 A59 2.10137 -0.00000 -0.00000 -0.00000 -0.00001 2.10136 A60 2.07325 0.00000 0.00001 0.00000 0.00002 2.07327 A61 2.09167 0.00000 -0.00000 0.00000 -0.00000 2.09167 A62 2.10230 -0.00000 -0.00000 0.00000 -0.00000 2.10230 A63 2.08921 -0.00000 0.00000 -0.00000 0.00000 2.08922 A64 2.09047 -0.00000 0.00001 0.00000 0.00001 2.09048 A65 2.09474 0.00000 -0.00001 -0.00000 -0.00001 2.09473 A66 2.09798 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A67 2.09259 -0.00000 -0.00001 0.00000 -0.00001 2.09258 A68 2.08847 -0.00000 0.00000 0.00000 0.00000 2.08848 A69 2.10212 0.00000 0.00001 -0.00000 0.00000 2.10213 A70 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10761 A71 2.07322 0.00000 0.00001 0.00000 0.00001 2.07323 A72 2.10235 -0.00000 -0.00000 -0.00000 -0.00001 2.10234 A73 3.14039 -0.00000 -0.00002 0.00002 0.00000 3.14039 A74 3.14175 -0.00001 0.00011 -0.00045 -0.00033 3.14142 D1 -0.01373 0.00000 -0.00006 0.00012 0.00006 -0.01367 D2 3.07283 0.00000 -0.00010 0.00016 0.00006 3.07289 D3 0.00480 -0.00000 0.00006 -0.00014 -0.00009 0.00472 D4 3.13740 -0.00000 -0.00015 -0.00005 -0.00020 3.13720 D5 -2.98116 -0.00000 0.00069 -0.00037 0.00032 -2.98084 D6 -0.94014 -0.00001 0.00075 -0.00037 0.00038 -0.93976 D7 1.20044 -0.00000 0.00066 -0.00032 0.00034 1.20078 D8 0.00412 -0.00000 0.00008 -0.00026 -0.00018 0.00393 D9 3.13580 -0.00000 -0.00001 0.00000 -0.00000 3.13579 D10 -0.01330 0.00000 -0.00005 0.00015 0.00010 -0.01319 D11 3.13179 0.00000 -0.00002 0.00006 0.00004 3.13183 D12 -0.01439 -0.00000 0.00004 -0.00014 -0.00010 -0.01449 D13 -3.02634 0.00000 0.00000 -0.00006 -0.00005 -3.02639 D14 0.00638 0.00000 -0.00007 0.00025 0.00018 0.00656 D15 -3.12550 -0.00000 0.00001 -0.00001 0.00000 -3.12550 D16 0.01845 -0.00000 0.00001 -0.00001 -0.00000 0.01844 D17 -3.12644 0.00000 -0.00002 0.00008 0.00005 -3.12639 D18 3.01528 -0.00000 0.00005 -0.00010 -0.00005 3.01523 D19 -0.12961 0.00000 0.00002 -0.00001 0.00001 -0.12961 D20 1.71532 -0.00000 -0.00013 -0.00003 -0.00015 1.71517 D21 -0.40069 -0.00000 -0.00018 -0.00002 -0.00020 -0.40089 D22 -2.48144 0.00000 -0.00016 -0.00002 -0.00019 -2.48163 D23 -1.26821 0.00000 -0.00017 0.00007 -0.00010 -1.26831 D24 2.89897 0.00000 -0.00022 0.00007 -0.00015 2.89882 D25 0.81822 0.00000 -0.00021 0.00007 -0.00013 0.81808 D26 0.01904 -0.00000 0.00005 -0.00006 -0.00001 0.01903 D27 -3.06944 -0.00000 0.00008 -0.00009 -0.00001 -3.06945 D28 -0.01571 -0.00000 -0.00000 -0.00005 -0.00006 -0.01577 D29 3.13235 0.00000 0.00004 0.00001 0.00005 3.13240 D30 1.18945 0.00000 0.00004 -0.00004 -0.00000 1.18945 D31 -0.87953 -0.00000 0.00008 -0.00015 -0.00007 -0.87961 D32 -2.98217 -0.00000 0.00007 -0.00011 -0.00004 -2.98221 D33 -3.00408 0.00000 0.00009 -0.00005 0.00004 -3.00403 D34 1.21013 -0.00000 0.00013 -0.00016 -0.00003 1.21010 D35 -0.89251 -0.00000 0.00012 -0.00012 0.00000 -0.89250 D36 -0.91431 0.00000 0.00009 -0.00004 0.00005 -0.91426 D37 -2.98329 -0.00000 0.00013 -0.00015 -0.00002 -2.98331 D38 1.19726 -0.00000 0.00012 -0.00011 0.00001 1.19727 D39 -0.09167 -0.00000 -0.00005 -0.00000 -0.00005 -0.09172 D40 -3.10630 -0.00000 -0.00008 0.00007 -0.00001 -3.10631 D41 1.90075 0.00000 -0.00006 0.00008 0.00001 1.90076 D42 -1.11388 0.00000 -0.00009 0.00014 0.00005 -1.11383 D43 -2.25963 -0.00000 -0.00000 -0.00000 -0.00000 -2.25963 D44 1.00893 -0.00000 -0.00004 0.00007 0.00003 1.00897 D45 0.21290 -0.00000 -0.00037 -0.00007 -0.00044 0.21246 D46 -2.94906 -0.00000 -0.00036 -0.00001 -0.00037 -2.94943 D47 -1.81637 -0.00000 -0.00037 -0.00006 -0.00043 -1.81680 D48 1.30486 -0.00000 -0.00036 -0.00001 -0.00036 1.30450 D49 2.37042 0.00000 -0.00046 0.00003 -0.00044 2.36998 D50 -0.79154 0.00000 -0.00045 0.00008 -0.00037 -0.79190 D51 -3.03524 0.00000 -0.00005 0.00004 -0.00002 -3.03526 D52 0.03859 0.00000 -0.00006 0.00003 -0.00003 0.03856 D53 -0.01754 -0.00000 -0.00002 -0.00004 -0.00005 -0.01760 D54 3.05629 -0.00000 -0.00002 -0.00004 -0.00007 3.05623 D55 -0.00889 -0.00000 0.00012 -0.00002 0.00010 -0.00880 D56 3.06764 -0.00000 0.00010 -0.00004 0.00006 3.06769 D57 -3.02488 0.00000 0.00009 0.00004 0.00013 -3.02475 D58 0.05165 -0.00000 0.00007 0.00002 0.00009 0.05174 D59 -3.13622 0.00000 -0.00005 0.00003 -0.00002 -3.13624 D60 -0.04151 0.00000 -0.00004 0.00002 -0.00002 -0.04153 D61 0.07127 0.00000 -0.00005 0.00004 -0.00001 0.07126 D62 -3.11721 0.00000 -0.00004 0.00003 -0.00002 -3.11723 D63 -3.12376 -0.00000 0.00007 -0.00000 0.00006 -3.12370 D64 0.06563 -0.00000 0.00013 -0.00006 0.00007 0.06569 D65 0.06518 -0.00000 0.00006 0.00001 0.00007 0.06525 D66 -3.02862 -0.00000 0.00012 -0.00005 0.00008 -3.02855 D67 -0.03052 0.00000 -0.00002 -0.00002 -0.00003 -0.03056 D68 3.06097 0.00000 -0.00008 0.00004 -0.00004 3.06093 D69 3.04736 -0.00000 -0.00007 -0.00001 -0.00009 3.04728 D70 -0.02744 0.00000 -0.00005 0.00000 -0.00004 -0.02749 D71 0.03823 0.00000 0.00003 -0.00002 0.00002 0.03824 D72 3.11982 -0.00000 -0.00001 0.00002 0.00002 3.11984 D73 -3.08339 -0.00000 0.00002 -0.00007 -0.00005 -3.08344 D74 -0.00179 -0.00000 -0.00002 -0.00003 -0.00005 -0.00184 D75 0.00498 0.00000 -0.00004 0.00015 0.00010 0.00508 D76 3.13972 0.00000 -0.00009 0.00008 -0.00001 3.13971 D77 -3.12677 0.00000 0.00018 0.00005 0.00023 -3.12655 D78 0.00797 -0.00000 0.00014 -0.00002 0.00011 0.00809 D79 -3.10762 0.00000 0.00126 0.00018 0.00144 -3.10618 D80 0.03216 0.00000 0.00124 0.00018 0.00142 0.03358 D81 0.04115 0.00001 0.00130 0.00025 0.00156 0.04271 D82 -3.10226 0.00001 0.00128 0.00025 0.00153 -3.10073 D83 3.14121 0.00000 0.00002 0.00001 0.00003 3.14124 D84 0.00350 0.00000 0.00013 0.00003 0.00016 0.00366 D85 0.00142 0.00000 0.00004 0.00001 0.00005 0.00147 D86 -3.13628 0.00000 0.00016 0.00002 0.00018 -3.13610 D87 -3.14114 -0.00000 -0.00002 -0.00001 -0.00003 -3.14117 D88 0.00044 -0.00000 -0.00001 -0.00001 -0.00002 0.00042 D89 -0.00131 -0.00000 -0.00004 -0.00001 -0.00005 -0.00136 D90 3.14026 -0.00000 -0.00003 -0.00001 -0.00004 3.14022 D91 -0.00062 -0.00000 -0.00001 -0.00001 -0.00002 -0.00064 D92 -3.14070 0.00000 0.00003 0.00001 0.00003 -3.14067 D93 3.13715 -0.00000 -0.00012 -0.00003 -0.00015 3.13700 D94 -0.00293 -0.00000 -0.00009 -0.00001 -0.00010 -0.00303 D95 -0.00032 0.00000 -0.00002 0.00001 -0.00001 -0.00032 D96 -3.14085 0.00000 -0.00000 0.00003 0.00002 -3.14083 D97 3.13978 -0.00000 -0.00005 -0.00000 -0.00006 3.13972 D98 -0.00076 0.00000 -0.00004 0.00001 -0.00003 -0.00079 D99 0.00042 -0.00000 0.00001 -0.00001 0.00000 0.00043 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 3.14096 -0.00000 0.00000 -0.00003 -0.00003 3.14094 D102 -0.00052 -0.00000 -0.00001 -0.00002 -0.00003 -0.00054 D103 0.00040 0.00000 0.00001 0.00001 0.00003 0.00043 D104 -3.14117 0.00000 0.00000 0.00001 0.00002 -3.14116 D105 -3.14131 0.00000 0.00003 0.00000 0.00003 -3.14128 D106 0.00030 0.00000 0.00002 0.00000 0.00002 0.00032 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004053 0.000006 NO RMS Displacement 0.000729 0.000004 NO Predicted change in Energy=-1.817128D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200904 5.351666 7.781270 2 9 0 0.039811 7.359654 1.084462 3 9 0 2.841427 10.170422 4.825450 4 8 0 2.579155 5.935093 5.057390 5 1 0 1.628019 5.762921 5.062397 6 7 0 4.923807 6.181503 1.628308 7 7 0 4.782032 8.222579 2.626879 8 7 0 4.643160 7.223728 3.541920 9 7 0 1.785042 7.730398 8.792156 10 7 0 0.050065 9.111517 16.070602 11 6 0 4.951091 7.536626 1.506277 12 6 0 4.717441 6.024020 2.923055 13 6 0 4.292426 7.528470 4.906617 14 6 0 2.776206 7.336363 5.162132 15 6 0 1.979811 8.099953 4.055572 16 6 0 1.297315 7.382023 3.071873 17 6 0 0.699643 8.066442 2.021728 18 6 0 0.720161 9.461982 1.946920 19 6 0 1.425233 10.134777 2.915248 20 6 0 2.057480 9.487619 3.939244 21 6 0 2.388099 7.853599 6.488749 22 6 0 2.104793 7.133085 7.633432 23 6 0 1.821714 5.506395 9.427246 24 6 0 1.636678 6.843567 9.793109 25 6 0 1.297639 7.309651 11.140790 26 6 0 1.176298 6.418698 12.217283 27 6 0 0.855732 6.876453 13.484026 28 6 0 0.649325 8.247696 13.699567 29 6 0 0.769584 9.147455 12.628965 30 6 0 1.090358 8.678859 11.366658 31 6 0 0.320119 8.723061 15.002087 32 1 0 5.109159 8.039197 0.562187 33 1 0 4.618622 5.090464 3.457723 34 1 0 1.273646 6.299095 3.072045 35 1 0 0.149241 9.958453 1.164803 36 1 0 2.329772 8.930981 6.601522 37 1 0 1.741183 4.628290 10.053428 38 1 0 1.336539 5.355073 12.070780 39 1 0 0.764222 6.182452 14.312479 40 1 0 0.610130 10.207082 12.797779 41 1 0 1.185977 9.366041 10.533079 42 1 0 4.580745 8.560205 5.100754 43 1 0 4.835195 6.862390 5.583008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317758 0.000000 3 F 5.689249 5.453848 0.000000 4 O 2.811225 4.925626 4.249776 0.000000 5 H 2.808843 4.571206 4.577616 0.966606 0.000000 6 N 6.779511 5.053438 5.519919 4.161336 4.778117 7 N 6.439884 5.060864 3.520476 3.999080 4.682890 8 N 5.238446 5.220000 3.684657 2.866591 3.679250 9 N 2.617861 7.911499 4.775398 4.219267 4.219801 10 N 9.352840 15.088191 11.634708 11.737837 11.613940 11 C 7.191183 4.932537 4.733336 4.560854 5.180234 12 C 5.512465 5.200439 4.932665 3.022509 3.766893 13 C 4.168520 5.720324 3.015278 2.344543 3.200077 14 C 3.336147 4.910783 2.854733 1.418928 1.950384 15 C 4.634953 3.624794 2.371063 2.459567 2.568885 16 C 5.207422 2.351940 3.637923 2.771100 2.587091 17 C 6.541874 1.346623 4.107898 4.158179 3.926036 18 C 7.288822 2.372022 3.645215 5.056661 4.920716 19 C 6.867168 3.601732 2.378182 4.853623 4.874884 20 C 5.646932 4.092554 1.366073 3.760696 3.913986 21 C 2.822289 5.913100 2.887862 2.401240 2.642562 22 C 1.790125 6.870552 4.201525 2.880312 2.952098 23 C 1.696161 8.729937 6.630950 4.455687 4.376669 24 C 2.567413 8.868870 6.098936 4.913310 4.852577 25 C 3.991988 10.134809 7.102874 6.367060 6.280795 26 C 4.676172 11.230169 8.455016 7.312042 7.199062 27 C 6.054411 12.435771 9.474396 8.652430 8.529960 28 C 6.769093 12.661002 9.340886 9.152027 9.040611 29 C 6.321142 11.704885 8.138418 8.421554 8.333362 30 C 5.015828 10.419573 6.933860 7.039292 6.966741 31 C 8.188031 13.987056 10.583752 10.572276 10.453252 32 H 8.233828 5.141288 5.278270 5.570909 6.127941 33 H 4.960509 5.634457 5.552934 2.726126 3.459897 34 H 4.892263 2.568583 4.529850 2.403840 2.091546 35 H 8.319221 2.602342 4.548970 6.102797 5.914432 36 H 3.770929 6.176644 2.225407 3.379627 3.591373 37 H 2.428439 9.528765 7.697891 5.231666 5.119627 38 H 4.375732 11.242732 8.828764 7.146199 7.026288 39 H 6.738764 13.300037 10.498686 9.434608 9.299793 40 H 7.160376 12.067928 8.278772 9.057625 8.979020 41 H 4.971693 9.727058 5.997048 6.610259 6.565534 42 H 4.810772 6.179968 2.386173 3.301433 4.067538 43 H 3.748883 6.593928 3.935998 2.495169 3.430138 6 7 8 9 10 6 N 0.000000 7 N 2.276672 0.000000 8 N 2.197023 1.361722 0.000000 9 N 7.973183 6.872760 5.999210 0.000000 10 N 15.521540 14.279895 13.476948 7.608772 0.000000 11 C 1.360880 1.324711 2.082443 7.946410 15.447326 12 C 1.320515 2.219359 1.351966 6.779161 14.288983 13 C 3.600038 2.432840 1.441624 4.628732 12.047333 14 C 4.293460 3.352047 2.474527 3.783483 11.383223 15 C 4.270735 3.147800 2.850445 4.754969 12.210984 16 C 4.083696 3.612174 3.382407 5.751597 13.172461 17 C 4.642342 4.129950 4.309579 6.865108 14.102659 18 C 5.341695 4.300844 4.789961 7.140700 14.143912 19 C 5.433656 3.873985 4.384288 6.359917 13.266556 20 C 4.948400 3.278080 3.459597 5.168443 12.302074 21 C 5.731458 4.558629 3.763753 2.384227 9.942870 22 C 6.701781 5.781019 4.815806 1.342261 8.906286 23 C 8.420344 7.898489 6.748841 2.313196 7.763364 24 C 8.826524 7.946683 6.947000 1.345507 6.860603 25 C 10.242516 9.244518 8.303175 2.435297 5.395017 26 C 11.235056 10.403420 9.377053 3.717879 4.834020 27 C 12.553496 11.623491 10.644749 4.858651 3.512120 28 C 12.971340 11.818812 10.962528 5.063609 2.593667 29 C 12.127197 10.816508 10.063781 4.214298 3.516229 30 C 10.759534 9.498441 8.715866 2.830234 4.836992 31 C 14.370506 13.164533 12.339859 6.457138 1.168568 32 H 2.149883 2.098474 3.124253 8.881300 16.347943 33 H 2.151805 3.244556 2.135066 6.592011 14.004475 34 H 3.927071 4.025759 3.525529 5.918600 13.355499 35 H 6.105462 5.158844 5.772756 8.112742 14.930170 36 H 6.246719 4.723684 4.198528 2.556757 9.741311 37 H 9.139158 8.793139 7.586666 3.349001 7.691918 38 H 11.072339 10.453768 9.336330 4.073414 5.635998 39 H 13.348795 12.524302 11.495014 5.823416 3.490049 40 H 12.632109 11.170955 10.527899 4.853802 3.496470 41 H 10.168954 8.760543 8.088135 2.462726 5.658554 42 H 4.223008 2.504908 2.054271 4.704358 11.881438 43 H 4.013865 3.254480 2.081702 4.511707 11.745028 11 12 13 14 15 11 C 0.000000 12 C 2.085624 0.000000 13 C 3.463556 2.525574 0.000000 14 C 4.258579 3.241002 1.549553 0.000000 15 C 3.955344 3.617556 2.529636 1.562623 0.000000 16 C 3.978073 3.682876 3.515454 2.560934 1.396025 17 C 4.315229 4.596366 4.638975 3.835005 2.403430 18 C 4.669254 5.361965 5.025869 4.368428 2.808604 19 C 4.600789 5.266595 4.356511 3.834676 2.397584 20 C 4.254255 4.483810 3.125550 2.576805 1.394698 21 C 5.611989 4.635447 2.497060 1.475830 2.479464 22 C 6.768034 5.499419 3.518179 2.568938 3.708306 23 C 8.755375 7.138464 5.534373 4.738253 5.967112 24 C 8.951940 7.573664 5.603560 4.794510 5.883500 25 C 10.306457 8.993278 6.919648 6.158833 7.161721 26 C 11.411594 9.953800 8.024193 7.292255 8.371725 27 C 12.675735 11.277125 9.263257 8.552992 9.573727 28 C 12.949406 11.731475 9.544917 8.845448 9.736460 29 C 11.991411 10.933714 8.640959 7.941045 8.721524 30 C 10.650683 9.565476 7.301284 6.568145 7.387708 31 C 14.317486 13.134850 10.914430 10.236212 11.089141 32 H 1.081143 3.128591 4.449940 5.205395 4.690442 33 H 3.146805 1.080352 2.854746 3.368021 4.046946 34 H 4.184102 3.457975 3.740328 2.775261 2.170042 35 H 5.388841 6.280101 6.088676 5.454809 3.893784 36 H 5.897207 5.261416 2.948177 2.194073 2.700915 37 H 9.582051 7.851648 6.435024 5.685922 6.934238 38 H 11.376856 9.775420 8.048984 7.329909 8.496571 39 H 13.541139 12.057031 10.135591 9.439727 10.505170 40 H 12.388434 11.483823 9.110691 8.440144 9.096274 41 H 9.950176 9.030659 6.684592 5.957810 6.647650 42 H 3.755680 3.345638 1.088712 2.181265 2.840616 43 H 4.133734 2.791429 1.093510 2.154349 3.466675 16 17 18 19 20 16 C 0.000000 17 C 1.388685 0.000000 18 C 2.434102 1.397694 0.000000 19 C 2.760172 2.367038 1.373841 0.000000 20 C 2.400774 2.745967 2.399674 1.366425 0.000000 21 C 3.617628 4.780216 5.098738 4.347505 3.046196 22 C 4.639160 5.859763 6.298998 5.633225 4.380992 23 C 6.647085 7.915465 8.533192 7.999078 6.784092 24 C 6.751304 7.922614 8.322185 7.627696 6.437066 25 C 8.069241 9.169930 9.460087 8.698112 7.561955 26 C 9.196802 10.338839 10.721473 10.019934 8.872468 27 C 10.433768 11.524961 11.824050 11.074299 9.968212 28 C 10.682563 11.679354 11.815422 10.975639 9.939025 29 C 9.733101 10.662409 10.686788 9.785754 8.791225 30 C 8.398099 9.373123 9.459481 8.582434 7.533651 31 C 12.045053 13.002496 13.082180 12.219080 11.224503 32 H 4.610917 4.644872 4.817169 4.847645 4.776524 33 H 4.053542 5.126102 6.049024 5.994757 5.111388 34 H 1.083187 2.134516 3.402367 3.841877 3.396044 35 H 3.404847 2.148713 1.088182 2.173316 3.400086 36 H 3.990445 4.937536 4.953597 3.981951 2.733443 37 H 7.518123 8.798517 9.493289 9.020801 7.816417 38 H 9.224445 10.427876 10.942539 10.328466 9.149840 39 H 11.316994 12.434474 12.793134 12.081170 10.963605 40 H 10.151178 10.986975 10.876967 9.916353 9.004782 41 H 7.721290 8.623722 8.599321 7.660258 6.652290 42 H 4.035515 4.978670 5.065963 4.148852 2.928493 43 H 4.369486 5.588850 6.075567 5.427090 4.160467 21 22 23 24 25 21 C 0.000000 22 C 1.381919 0.000000 23 C 3.803278 2.438037 0.000000 24 C 3.536041 2.228712 1.398615 0.000000 25 C 4.808998 3.603364 2.542168 1.465751 0.000000 26 C 6.028557 4.731188 3.005522 2.503814 1.402626 27 C 7.227507 5.987943 4.389493 3.772775 2.423572 28 C 7.427957 6.337092 5.209794 4.266950 2.801353 29 C 6.480425 5.549398 4.961381 3.755241 2.423021 30 C 5.114604 4.165989 3.789555 2.478471 1.403108 31 C 8.803944 7.746623 6.609129 5.692037 4.226451 32 H 6.524014 7.736263 9.788343 9.934665 11.267953 33 H 4.668755 5.284713 6.605369 7.218205 8.659287 34 H 3.915655 4.710902 6.427857 6.752847 8.131817 35 H 6.147137 7.324619 9.533412 9.293150 10.385339 36 H 1.084837 2.085158 4.468851 3.876068 4.929398 37 H 4.850572 3.501799 1.081507 2.232967 2.927249 38 H 6.205439 4.841652 2.691944 2.737423 2.164895 39 H 8.163360 6.878262 5.043891 4.650049 3.408038 40 H 6.964475 6.193057 5.909728 4.625481 3.407842 41 H 4.482096 3.773363 4.064960 2.667127 2.147212 42 H 2.689521 3.818569 5.971310 5.799360 6.987468 43 H 2.791261 3.425290 5.069315 5.287326 6.603278 26 27 28 29 30 26 C 0.000000 27 C 1.384536 0.000000 28 C 2.412489 1.403343 0.000000 29 C 2.789447 2.428168 1.403644 0.000000 30 C 2.416460 2.790514 2.413064 1.384159 0.000000 31 C 3.714602 2.449766 1.425099 2.452313 3.716392 32 H 12.407041 13.653481 13.875314 12.871180 11.545411 33 H 9.504930 10.857065 11.428859 10.741785 9.374246 34 H 9.146538 10.436348 10.822710 9.985087 8.631192 35 H 11.650838 12.718534 12.660848 11.509542 10.324771 36 H 6.259301 7.332309 7.326188 6.229857 4.930135 37 H 2.864773 4.196101 5.252294 5.291526 4.307582 38 H 1.085559 2.131440 3.390056 3.874941 3.406456 39 H 2.148363 1.084594 2.157335 3.409617 3.875083 40 H 3.874194 3.409449 2.157301 1.084773 2.148067 41 H 3.394624 3.874945 3.400784 2.147999 1.084535 42 H 8.174430 9.326843 9.460090 8.458355 7.173453 43 H 7.589334 8.846605 9.236834 8.449629 7.125585 31 32 33 34 35 31 C 0.000000 32 H 15.228700 0.000000 33 H 12.843101 4.161704 0.000000 34 H 12.211091 4.902908 3.577486 0.000000 35 H 13.893373 5.352334 6.995010 4.277003 0.000000 36 H 8.640106 6.707744 5.465517 4.527630 5.947127 37 H 6.578435 10.633024 7.210866 7.193740 10.485827 38 H 4.579194 12.405035 9.221000 9.048335 11.897105 39 H 2.669734 14.539480 11.570418 11.252576 13.692982 40 H 2.673088 13.215548 11.379123 10.502501 11.644757 41 H 4.597300 10.796785 8.951217 8.067272 9.444065 42 H 10.780346 4.598832 3.839283 4.490566 6.089748 43 H 10.609763 5.164162 2.775511 4.393958 7.145929 36 37 38 39 40 36 H 0.000000 37 H 5.547544 0.000000 38 H 6.609570 2.182123 0.000000 39 H 8.334519 4.637821 2.457095 0.000000 40 H 6.555853 6.319309 4.959656 4.302987 0.000000 41 H 4.117607 4.794227 4.298262 4.959533 2.483508 42 H 2.730688 6.931958 8.329406 10.250630 8.816019 43 H 3.404935 5.877820 7.523548 9.656023 9.005058 41 42 43 41 H 0.000000 42 H 6.456313 0.000000 43 H 6.639900 1.783225 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): 0.3457673 0.0570063 0.0542798 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 2809.8905684247 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.001217 0.000607 -0.000297 Rot= 1.000000 -0.000009 0.000003 0.000044 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2298 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1102 489. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539465 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004114 0.000002650 0.000000013 2 9 -0.000004836 -0.000007194 -0.000007432 3 9 -0.000009467 -0.000002795 -0.000006214 4 8 0.000019394 0.000027750 -0.000014893 5 1 -0.000016958 -0.000005186 0.000007512 6 7 0.000016545 0.000004370 0.000000993 7 7 0.000016093 -0.000005866 0.000007096 8 7 0.000004269 0.000011136 -0.000002545 9 7 0.000001537 -0.000000979 0.000003760 10 7 0.000005384 0.000001901 -0.000002742 11 6 -0.000018439 -0.000007351 -0.000001236 12 6 -0.000003885 0.000002895 0.000000266 13 6 0.000002082 0.000000352 -0.000001308 14 6 -0.000013156 -0.000035980 0.000020332 15 6 -0.000002505 0.000020065 -0.000023492 16 6 -0.000002156 -0.000008318 -0.000000924 17 6 0.000011873 0.000008410 0.000013924 18 6 -0.000000057 -0.000008005 0.000000293 19 6 -0.000007911 -0.000006720 -0.000010330 20 6 0.000017202 -0.000005890 0.000020339 21 6 0.000003144 0.000002032 -0.000003368 22 6 0.000000627 -0.000001621 -0.000000747 23 6 -0.000004688 0.000002851 0.000002041 24 6 0.000002314 0.000000650 -0.000001274 25 6 -0.000001611 0.000003061 -0.000001123 26 6 -0.000002138 0.000008267 0.000005106 27 6 0.000000476 0.000005494 -0.000007662 28 6 0.000005528 0.000002795 -0.000002926 29 6 -0.000000889 -0.000006299 0.000001567 30 6 -0.000004736 -0.000004179 -0.000000379 31 6 -0.000020552 0.000003054 0.000002805 32 1 0.000002647 0.000000609 -0.000003910 33 1 0.000001432 -0.000004285 0.000003319 34 1 0.000003146 -0.000005102 0.000002464 35 1 0.000001244 0.000000705 -0.000004837 36 1 -0.000002732 0.000002509 -0.000000780 37 1 -0.000000456 -0.000002351 0.000004215 38 1 0.000001925 -0.000004048 -0.000001139 39 1 -0.000001672 -0.000000994 0.000004864 40 1 -0.000003935 0.000006500 -0.000000446 41 1 -0.000001426 0.000003541 -0.000004227 42 1 -0.000001754 0.000004838 -0.000000326 43 1 0.000004985 -0.000003275 0.000003351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035980 RMS 0.000008286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023017 RMS 0.000003912 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.57D-08 DEPred=-1.82D-08 R= 8.63D-01 Trust test= 8.63D-01 RLast= 3.31D-03 DXMaxT set to 2.85D-01 ITU= 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00124 0.00595 0.01009 0.01127 0.01195 Eigenvalues --- 0.01373 0.01531 0.01572 0.01669 0.01776 Eigenvalues --- 0.01800 0.01829 0.01981 0.02010 0.02047 Eigenvalues --- 0.02048 0.02113 0.02122 0.02127 0.02169 Eigenvalues --- 0.02173 0.02189 0.02199 0.02207 0.02213 Eigenvalues --- 0.02232 0.02264 0.02287 0.02305 0.02331 Eigenvalues --- 0.02448 0.02466 0.02473 0.02670 0.03535 Eigenvalues --- 0.05072 0.05505 0.05915 0.07158 0.07317 Eigenvalues --- 0.08294 0.08518 0.09344 0.12696 0.14654 Eigenvalues --- 0.15743 0.15945 0.15998 0.16000 0.16002 Eigenvalues --- 0.16005 0.16012 0.16018 0.16026 0.16119 Eigenvalues --- 0.16952 0.17640 0.21061 0.22053 0.22515 Eigenvalues --- 0.22955 0.23520 0.23605 0.23712 0.23870 Eigenvalues --- 0.24030 0.24200 0.24765 0.24920 0.24995 Eigenvalues --- 0.25018 0.25045 0.25396 0.26092 0.26122 Eigenvalues --- 0.26582 0.28334 0.30519 0.33111 0.34095 Eigenvalues --- 0.34307 0.34602 0.34845 0.34985 0.35049 Eigenvalues --- 0.35140 0.35185 0.35339 0.35433 0.35607 Eigenvalues --- 0.35747 0.36194 0.36660 0.37034 0.37992 Eigenvalues --- 0.39991 0.41423 0.41458 0.41719 0.42281 Eigenvalues --- 0.43894 0.44081 0.44508 0.45178 0.45207 Eigenvalues --- 0.46207 0.46490 0.46696 0.47199 0.48773 Eigenvalues --- 0.49088 0.50046 0.50967 0.51252 0.51582 Eigenvalues --- 0.53115 0.53736 0.54524 0.55270 0.56311 Eigenvalues --- 0.59136 0.65976 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=-2.45088346D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52324 -0.52324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050979 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38285 -0.00000 -0.00002 0.00000 -0.00001 3.38283 R2 3.20528 0.00000 -0.00001 0.00001 -0.00001 3.20527 R3 2.54475 0.00001 0.00000 0.00001 0.00001 2.54476 R4 2.58150 -0.00001 -0.00001 -0.00002 -0.00003 2.58147 R5 1.82662 0.00002 0.00000 0.00001 0.00001 1.82664 R6 2.68139 -0.00002 0.00000 -0.00003 -0.00003 2.68136 R7 2.57169 -0.00001 0.00000 -0.00000 -0.00000 2.57169 R8 2.49541 0.00000 0.00001 0.00001 0.00001 2.49542 R9 2.57328 -0.00000 -0.00000 -0.00000 -0.00000 2.57328 R10 2.50334 0.00000 -0.00000 0.00000 0.00000 2.50335 R11 2.55485 0.00000 -0.00001 0.00000 -0.00001 2.55484 R12 2.72427 0.00000 0.00000 0.00001 0.00001 2.72429 R13 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R14 2.54264 -0.00000 -0.00000 0.00000 0.00000 2.54264 R15 2.20827 -0.00000 -0.00000 -0.00000 -0.00000 2.20827 R16 2.04306 0.00000 0.00000 0.00001 0.00001 2.04307 R17 2.04157 0.00000 0.00001 0.00000 0.00001 2.04158 R18 2.92823 0.00001 -0.00001 0.00003 0.00002 2.92825 R19 2.05737 0.00000 0.00001 -0.00000 0.00001 2.05737 R20 2.06643 0.00001 0.00000 0.00001 0.00001 2.06644 R21 2.95293 0.00001 0.00000 0.00003 0.00003 2.95296 R22 2.78892 0.00000 -0.00002 -0.00000 -0.00002 2.78890 R23 2.63810 -0.00000 0.00000 -0.00000 0.00000 2.63811 R24 2.63560 -0.00001 0.00000 -0.00001 -0.00001 2.63559 R25 2.62423 -0.00000 -0.00000 -0.00000 -0.00000 2.62423 R26 2.04693 0.00000 0.00000 0.00000 0.00001 2.04693 R27 2.64126 -0.00000 -0.00000 -0.00001 -0.00001 2.64125 R28 2.59618 -0.00000 0.00000 -0.00000 -0.00000 2.59618 R29 2.05637 0.00000 0.00000 0.00000 0.00001 2.05637 R30 2.58217 0.00001 0.00001 0.00001 0.00002 2.58219 R31 2.61145 0.00001 -0.00001 0.00001 0.00000 2.61145 R32 2.05005 0.00000 0.00001 0.00000 0.00001 2.05005 R33 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R34 2.04375 0.00000 0.00000 0.00000 0.00001 2.04376 R35 2.76987 0.00000 -0.00001 0.00000 -0.00001 2.76986 R36 2.65058 0.00000 -0.00000 0.00000 0.00000 2.65058 R37 2.65149 -0.00000 -0.00000 -0.00001 -0.00001 2.65148 R38 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61640 R39 2.05141 0.00001 0.00001 0.00001 0.00001 2.05142 R40 2.65193 -0.00000 -0.00000 -0.00000 -0.00000 2.65193 R41 2.04959 0.00001 0.00000 0.00001 0.00001 2.04959 R42 2.65250 -0.00000 -0.00000 -0.00000 -0.00000 2.65250 R43 2.69305 0.00000 0.00000 0.00001 0.00001 2.69306 R44 2.61568 0.00000 0.00000 0.00001 0.00001 2.61569 R45 2.04992 0.00001 0.00000 0.00001 0.00001 2.04993 R46 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 A1 1.54815 0.00000 -0.00000 0.00001 0.00001 1.54816 A2 1.88827 0.00000 -0.00000 0.00001 0.00001 1.88828 A3 1.78217 0.00000 -0.00001 -0.00000 -0.00001 1.78217 A4 1.77381 0.00000 -0.00001 0.00001 0.00001 1.77382 A5 1.91528 -0.00000 0.00001 -0.00001 -0.00001 1.91527 A6 2.10119 0.00001 0.00001 0.00002 0.00003 2.10121 A7 2.25787 -0.00000 -0.00002 -0.00001 -0.00002 2.25784 A8 1.95537 0.00000 -0.00001 0.00001 -0.00000 1.95537 A9 2.02329 -0.00000 0.00000 -0.00001 -0.00000 2.02329 A10 2.14614 -0.00000 -0.00001 -0.00000 -0.00001 2.14613 A11 2.11372 0.00000 0.00000 0.00001 0.00001 2.11373 A12 1.93005 0.00000 0.00000 0.00001 0.00001 1.93006 A13 2.21754 -0.00000 0.00001 -0.00000 0.00000 2.21755 A14 2.13559 0.00000 -0.00001 -0.00001 -0.00001 2.13557 A15 1.94760 0.00001 -0.00000 0.00003 0.00003 1.94762 A16 1.88042 -0.00000 0.00001 -0.00002 -0.00001 1.88041 A17 1.91349 -0.00000 -0.00002 0.00000 -0.00002 1.91347 A18 1.92539 -0.00000 0.00002 -0.00001 0.00000 1.92540 A19 1.88406 -0.00000 -0.00000 0.00000 -0.00000 1.88406 A20 1.91293 0.00000 -0.00000 0.00000 -0.00000 1.91293 A21 1.81950 0.00000 0.00001 0.00001 0.00002 1.81952 A22 1.93856 -0.00001 0.00002 -0.00004 -0.00001 1.93854 A23 1.95621 0.00000 -0.00002 0.00003 0.00001 1.95622 A24 1.89794 -0.00000 0.00001 -0.00002 -0.00001 1.89793 A25 1.94131 -0.00001 -0.00001 -0.00002 -0.00002 1.94128 A26 1.90843 0.00000 -0.00002 0.00002 0.00001 1.90844 A27 2.09076 -0.00001 0.00002 -0.00003 -0.00002 2.09074 A28 2.11400 0.00000 -0.00001 0.00002 0.00000 2.11400 A29 2.07160 0.00001 -0.00001 0.00002 0.00002 2.07161 A30 2.08267 -0.00000 0.00000 -0.00001 -0.00000 2.08267 A31 2.12318 -0.00000 0.00002 -0.00001 0.00001 2.12319 A32 2.07539 0.00000 -0.00002 0.00002 -0.00001 2.07538 A33 2.06979 0.00000 -0.00001 0.00000 -0.00000 2.06979 A34 2.08747 -0.00000 0.00001 -0.00001 -0.00000 2.08747 A35 2.12498 0.00000 -0.00000 0.00000 0.00000 2.12498 A36 2.04741 -0.00000 0.00000 -0.00001 -0.00000 2.04741 A37 2.07865 0.00000 -0.00000 0.00001 0.00001 2.07866 A38 2.15606 -0.00000 -0.00000 -0.00000 -0.00001 2.15605 A39 2.13380 0.00000 -0.00001 0.00002 0.00001 2.13381 A40 2.06594 0.00001 -0.00001 0.00003 0.00002 2.06596 A41 2.11175 0.00000 0.00000 0.00001 0.00001 2.11176 A42 2.10362 -0.00001 0.00001 -0.00003 -0.00002 2.10359 A43 2.23415 0.00000 -0.00001 0.00002 0.00001 2.23416 A44 2.04389 -0.00000 0.00000 -0.00001 -0.00000 2.04389 A45 2.00498 -0.00000 0.00000 -0.00001 -0.00001 2.00498 A46 1.96529 -0.00000 0.00001 -0.00001 -0.00000 1.96529 A47 2.18493 0.00000 -0.00002 0.00001 -0.00000 2.18493 A48 2.13162 -0.00000 0.00001 -0.00000 0.00001 2.13162 A49 1.95050 -0.00000 0.00000 -0.00001 -0.00000 1.95049 A50 2.09953 0.00000 0.00001 0.00000 0.00001 2.09954 A51 2.23312 0.00000 -0.00001 0.00000 -0.00001 2.23311 A52 2.00530 0.00000 -0.00000 -0.00000 -0.00000 2.00530 A53 2.09430 -0.00000 0.00001 -0.00000 0.00001 2.09431 A54 2.18356 0.00000 -0.00001 0.00000 -0.00000 2.18356 A55 2.12197 0.00000 -0.00001 0.00000 -0.00001 2.12196 A56 2.08574 0.00000 0.00001 -0.00000 0.00000 2.08574 A57 2.07548 -0.00000 0.00001 -0.00000 0.00000 2.07548 A58 2.10855 0.00000 -0.00000 0.00000 -0.00000 2.10855 A59 2.10136 -0.00000 -0.00000 -0.00000 -0.00001 2.10135 A60 2.07327 0.00000 0.00001 0.00000 0.00001 2.07328 A61 2.09167 0.00000 -0.00000 -0.00000 -0.00000 2.09167 A62 2.10230 0.00000 -0.00000 0.00000 0.00000 2.10230 A63 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08921 A64 2.09048 -0.00000 0.00001 -0.00000 0.00000 2.09048 A65 2.09473 0.00000 -0.00000 0.00000 -0.00000 2.09473 A66 2.09797 0.00000 -0.00000 0.00000 -0.00000 2.09797 A67 2.09258 0.00000 -0.00000 0.00000 -0.00000 2.09258 A68 2.08848 -0.00000 0.00000 -0.00000 0.00000 2.08848 A69 2.10213 -0.00000 0.00000 -0.00000 0.00000 2.10213 A70 2.10761 -0.00000 -0.00000 -0.00000 -0.00000 2.10761 A71 2.07323 0.00000 0.00001 0.00000 0.00001 2.07324 A72 2.10234 0.00000 -0.00000 -0.00000 -0.00000 2.10234 A73 3.14039 -0.00000 0.00000 0.00000 0.00001 3.14039 A74 3.14142 0.00001 -0.00017 0.00060 0.00043 3.14184 D1 -0.01367 0.00000 0.00003 -0.00005 -0.00002 -0.01369 D2 3.07289 0.00000 0.00003 -0.00004 -0.00001 3.07288 D3 0.00472 -0.00000 -0.00005 0.00006 0.00001 0.00473 D4 3.13720 -0.00000 -0.00010 0.00000 -0.00010 3.13710 D5 -2.98084 -0.00000 0.00017 -0.00019 -0.00002 -2.98086 D6 -0.93976 -0.00001 0.00020 -0.00022 -0.00002 -0.93978 D7 1.20078 -0.00000 0.00018 -0.00019 -0.00001 1.20077 D8 0.00393 0.00001 -0.00010 0.00018 0.00008 0.00401 D9 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D10 -0.01319 -0.00001 0.00005 -0.00011 -0.00006 -0.01325 D11 3.13183 -0.00000 0.00002 -0.00005 -0.00003 3.13180 D12 -0.01449 0.00000 -0.00005 0.00007 0.00002 -0.01447 D13 -3.02639 0.00000 -0.00003 0.00009 0.00006 -3.02633 D14 0.00656 -0.00001 0.00009 -0.00016 -0.00006 0.00649 D15 -3.12550 0.00000 0.00000 0.00001 0.00001 -3.12548 D16 0.01844 0.00000 -0.00000 0.00003 0.00003 0.01847 D17 -3.12639 -0.00000 0.00003 -0.00003 -0.00000 -3.12639 D18 3.01523 0.00000 -0.00003 0.00002 -0.00001 3.01522 D19 -0.12961 -0.00000 0.00000 -0.00004 -0.00004 -0.12965 D20 1.71517 0.00000 -0.00008 0.00002 -0.00006 1.71511 D21 -0.40089 0.00000 -0.00011 0.00003 -0.00007 -0.40096 D22 -2.48163 0.00000 -0.00010 0.00004 -0.00006 -2.48168 D23 -1.26831 0.00000 -0.00005 0.00004 -0.00001 -1.26832 D24 2.89882 0.00000 -0.00008 0.00005 -0.00003 2.89879 D25 0.81808 0.00000 -0.00007 0.00006 -0.00001 0.81807 D26 0.01903 -0.00000 -0.00001 0.00003 0.00003 0.01906 D27 -3.06945 -0.00000 -0.00001 0.00002 0.00002 -3.06944 D28 -0.01577 -0.00000 -0.00003 0.00001 -0.00002 -0.01579 D29 3.13240 0.00000 0.00003 -0.00000 0.00002 3.13242 D30 1.18945 -0.00000 -0.00000 0.00001 0.00001 1.18946 D31 -0.87961 0.00000 -0.00004 0.00006 0.00002 -0.87958 D32 -2.98221 0.00000 -0.00002 0.00005 0.00003 -2.98218 D33 -3.00403 -0.00000 0.00002 0.00000 0.00002 -3.00401 D34 1.21010 0.00000 -0.00001 0.00004 0.00003 1.21013 D35 -0.89250 0.00000 0.00000 0.00004 0.00004 -0.89246 D36 -0.91426 -0.00000 0.00002 -0.00001 0.00002 -0.91424 D37 -2.98331 0.00000 -0.00001 0.00004 0.00003 -2.98329 D38 1.19727 0.00000 0.00000 0.00003 0.00003 1.19730 D39 -0.09172 0.00000 -0.00002 0.00005 0.00002 -0.09170 D40 -3.10631 0.00000 -0.00001 0.00000 -0.00000 -3.10631 D41 1.90076 0.00000 0.00001 0.00003 0.00004 1.90080 D42 -1.11383 0.00000 0.00003 -0.00002 0.00001 -1.11382 D43 -2.25963 -0.00000 -0.00000 0.00001 0.00001 -2.25962 D44 1.00897 -0.00000 0.00002 -0.00003 -0.00002 1.00895 D45 0.21246 0.00000 -0.00023 0.00015 -0.00008 0.21238 D46 -2.94943 0.00000 -0.00019 0.00012 -0.00007 -2.94950 D47 -1.81680 0.00000 -0.00023 0.00013 -0.00010 -1.81689 D48 1.30450 -0.00000 -0.00019 0.00010 -0.00009 1.30441 D49 2.36998 0.00000 -0.00023 0.00015 -0.00008 2.36991 D50 -0.79190 0.00000 -0.00019 0.00012 -0.00008 -0.79198 D51 -3.03526 0.00000 -0.00001 0.00000 -0.00001 -3.03527 D52 0.03856 0.00000 -0.00002 0.00001 -0.00001 0.03856 D53 -0.01760 0.00000 -0.00003 0.00005 0.00002 -0.01758 D54 3.05623 0.00000 -0.00003 0.00006 0.00002 3.05625 D55 -0.00880 -0.00000 0.00005 -0.00008 -0.00003 -0.00882 D56 3.06769 -0.00000 0.00003 -0.00000 0.00003 3.06772 D57 -3.02475 -0.00000 0.00007 -0.00012 -0.00005 -3.02480 D58 0.05174 -0.00000 0.00005 -0.00005 0.00000 0.05174 D59 -3.13624 0.00000 -0.00001 0.00000 -0.00001 -3.13624 D60 -0.04153 -0.00000 -0.00001 -0.00001 -0.00002 -0.04155 D61 0.07126 0.00000 -0.00000 -0.00000 -0.00001 0.07125 D62 -3.11723 0.00000 -0.00001 -0.00001 -0.00002 -3.11725 D63 -3.12370 -0.00000 0.00003 -0.00005 -0.00002 -3.12372 D64 0.06569 -0.00000 0.00004 -0.00004 -0.00000 0.06569 D65 0.06525 -0.00000 0.00004 -0.00004 -0.00000 0.06525 D66 -3.02855 -0.00000 0.00004 -0.00003 0.00001 -3.02853 D67 -0.03056 0.00000 -0.00002 0.00004 0.00002 -0.03053 D68 3.06093 0.00000 -0.00002 0.00003 0.00001 3.06093 D69 3.04728 0.00000 -0.00004 0.00008 0.00003 3.04731 D70 -0.02749 0.00000 -0.00002 0.00000 -0.00002 -0.02751 D71 0.03824 0.00000 0.00001 -0.00001 0.00000 0.03824 D72 3.11984 -0.00000 0.00001 0.00001 0.00001 3.11985 D73 -3.08344 0.00000 -0.00003 0.00002 -0.00000 -3.08344 D74 -0.00184 0.00000 -0.00003 0.00004 0.00001 -0.00183 D75 0.00508 0.00000 0.00005 -0.00005 0.00000 0.00508 D76 3.13971 0.00000 -0.00000 -0.00004 -0.00004 3.13967 D77 -3.12655 0.00000 0.00012 0.00001 0.00013 -3.12642 D78 0.00809 -0.00000 0.00006 0.00002 0.00008 0.00817 D79 -3.10618 0.00000 0.00075 0.00017 0.00092 -3.10525 D80 0.03358 0.00000 0.00074 0.00016 0.00090 0.03448 D81 0.04271 0.00000 0.00081 0.00015 0.00097 0.04368 D82 -3.10073 0.00000 0.00080 0.00015 0.00095 -3.09978 D83 3.14124 -0.00000 0.00001 -0.00000 0.00001 3.14124 D84 0.00366 0.00000 0.00008 0.00001 0.00009 0.00376 D85 0.00147 0.00000 0.00002 0.00000 0.00003 0.00150 D86 -3.13610 0.00000 0.00009 0.00002 0.00011 -3.13599 D87 -3.14117 -0.00000 -0.00002 0.00000 -0.00001 -3.14118 D88 0.00042 -0.00000 -0.00001 0.00000 -0.00001 0.00041 D89 -0.00136 -0.00000 -0.00003 -0.00001 -0.00003 -0.00140 D90 3.14022 -0.00000 -0.00002 -0.00000 -0.00003 3.14020 D91 -0.00064 0.00000 -0.00001 0.00001 -0.00000 -0.00064 D92 -3.14067 0.00000 0.00002 -0.00000 0.00002 -3.14065 D93 3.13700 -0.00000 -0.00008 -0.00001 -0.00009 3.13691 D94 -0.00303 -0.00000 -0.00005 -0.00002 -0.00007 -0.00310 D95 -0.00032 -0.00000 -0.00000 -0.00002 -0.00002 -0.00034 D96 -3.14083 -0.00000 0.00001 -0.00003 -0.00002 -3.14085 D97 3.13972 -0.00000 -0.00003 -0.00001 -0.00004 3.13968 D98 -0.00079 -0.00000 -0.00002 -0.00002 -0.00004 -0.00083 D99 0.00043 0.00000 0.00000 0.00002 0.00002 0.00044 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 3.14094 0.00000 -0.00001 0.00003 0.00002 3.14095 D102 -0.00054 0.00000 -0.00001 0.00001 0.00000 -0.00054 D103 0.00043 -0.00000 0.00001 -0.00001 0.00001 0.00044 D104 -3.14116 -0.00000 0.00001 -0.00001 0.00000 -3.14116 D105 -3.14128 0.00000 0.00001 0.00001 0.00002 -3.14125 D106 0.00032 0.00000 0.00001 0.00001 0.00002 0.00034 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003044 0.000006 NO RMS Displacement 0.000510 0.000004 NO Predicted change in Energy=-1.225444D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200492 5.351640 7.781195 2 9 0 0.039757 7.359991 1.084510 3 9 0 2.841736 10.170399 4.825504 4 8 0 2.578993 5.935089 5.057347 5 1 0 1.627828 5.763035 5.062374 6 7 0 4.923765 6.181354 1.628261 7 7 0 4.782143 8.222415 2.626884 8 7 0 4.643206 7.223559 3.541906 9 7 0 1.785096 7.730412 8.792162 10 7 0 0.050404 9.111551 16.070682 11 6 0 4.951097 7.536477 1.506255 12 6 0 4.717377 6.023864 2.923011 13 6 0 4.292477 7.528263 4.906619 14 6 0 2.776229 7.336315 5.162135 15 6 0 1.979912 8.100037 4.055586 16 6 0 1.297303 7.382194 3.071899 17 6 0 0.699698 8.066694 2.021772 18 6 0 0.720372 9.462229 1.946982 19 6 0 1.425530 10.134928 2.915312 20 6 0 2.057745 9.487692 3.939290 21 6 0 2.388218 7.853569 6.488762 22 6 0 2.104751 7.133077 7.633421 23 6 0 1.821334 5.506378 9.427174 24 6 0 1.636561 6.843573 9.793086 25 6 0 1.297568 7.309663 11.140773 26 6 0 1.177130 6.418807 12.217449 27 6 0 0.856581 6.876558 13.484200 28 6 0 0.649285 8.247694 13.699559 29 6 0 0.768666 9.147356 12.628781 30 6 0 1.089434 8.678765 11.366465 31 6 0 0.320071 8.723051 15.002086 32 1 0 5.109195 8.039055 0.562167 33 1 0 4.618494 5.090305 3.457668 34 1 0 1.273488 6.299267 3.072061 35 1 0 0.149491 9.958786 1.164886 36 1 0 2.330108 8.930964 6.601576 37 1 0 1.740528 4.628261 10.053311 38 1 0 1.338150 5.355274 12.071088 39 1 0 0.765786 6.182637 14.312804 40 1 0 0.608527 10.206905 12.797459 41 1 0 1.184379 9.365880 10.532748 42 1 0 4.580920 8.559956 5.100817 43 1 0 4.835174 6.862079 5.582973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317639 0.000000 3 F 5.689265 5.453853 0.000000 4 O 2.811232 4.925596 4.249781 0.000000 5 H 2.808768 4.571175 4.577613 0.966614 0.000000 6 N 6.779619 5.053551 5.519936 4.161398 4.778213 7 N 6.439968 5.060920 3.520477 3.999110 4.682933 8 N 5.238559 5.220072 3.684670 2.866651 3.679328 9 N 2.617855 7.911467 4.775395 4.219277 4.219789 10 N 9.352829 15.088188 11.634720 11.737855 11.613943 11 C 7.191260 4.932573 4.733325 4.560875 5.180270 12 C 5.512581 5.200523 4.932673 3.022575 3.766991 13 C 4.168606 5.720355 3.015313 2.344558 3.200101 14 C 3.336148 4.910790 2.854759 1.418913 1.950381 15 C 4.634922 3.624797 2.371058 2.459557 2.568883 16 C 5.207338 2.351942 3.637924 2.771073 2.587067 17 C 6.541777 1.346629 4.107897 4.158149 3.926007 18 C 7.288741 2.372024 3.645213 5.056635 4.920689 19 C 6.867112 3.601732 2.378178 4.853600 4.874858 20 C 5.646905 4.092572 1.366055 3.760683 3.913977 21 C 2.822281 5.913106 2.887873 2.401231 2.642557 22 C 1.790117 6.870511 4.201532 2.880320 2.952076 23 C 1.696157 8.729830 6.630963 4.455696 4.376619 24 C 2.567408 8.868808 6.098942 4.913323 4.852553 25 C 3.991978 10.134744 7.102878 6.367070 6.280769 26 C 4.676159 11.230395 8.454951 7.312063 7.199185 27 C 6.054398 12.435965 9.474347 8.652452 8.530059 28 C 6.769077 12.660924 9.340904 9.152035 9.040578 29 C 6.321129 11.704536 8.138511 8.421553 8.333204 30 C 5.015812 10.419193 6.933953 7.039284 6.966557 31 C 8.188019 13.986973 10.583781 10.572289 10.453219 32 H 8.233901 5.141320 5.278262 5.570928 6.127972 33 H 4.960636 5.634553 5.552946 2.726205 3.460018 34 H 4.892164 2.568577 4.529860 2.403815 2.091518 35 H 8.319131 2.602351 4.548966 6.102775 5.914408 36 H 3.770923 6.176704 2.225398 3.379623 3.591394 37 H 2.428447 9.528607 7.697916 5.231680 5.119557 38 H 4.375709 11.243203 8.828629 7.146219 7.026539 39 H 6.738758 13.300415 10.498603 9.434643 9.299980 40 H 7.160367 12.067377 8.278926 9.057620 8.978780 41 H 4.971685 9.726405 5.997225 6.610242 6.565221 42 H 4.810838 6.180032 2.386229 3.301444 4.067554 43 H 3.749020 6.593945 3.936056 2.495184 3.430158 6 7 8 9 10 6 N 0.000000 7 N 2.276671 0.000000 8 N 2.197030 1.361720 0.000000 9 N 7.973224 6.872773 5.999240 0.000000 10 N 15.521573 14.279903 13.476965 7.608782 0.000000 11 C 1.360879 1.324713 2.082449 7.946422 15.447336 12 C 1.320521 2.219349 1.351961 6.779197 14.289007 13 C 3.600045 2.432861 1.441630 4.628743 12.047335 14 C 4.293496 3.352068 2.474562 3.783485 11.383233 15 C 4.270775 3.147803 2.850476 4.754969 12.211008 16 C 4.083789 3.612218 3.382475 5.751574 13.172463 17 C 4.642424 4.129984 4.309634 6.865082 14.102666 18 C 5.341744 4.300859 4.789996 7.140681 14.143930 19 C 5.433681 3.873983 4.384305 6.359902 13.266576 20 C 4.948413 3.278060 3.459598 5.168437 12.302097 21 C 5.731472 4.558621 3.763754 2.384235 9.942891 22 C 6.701833 5.781047 4.815853 1.342262 8.906294 23 C 8.420434 7.898556 6.748929 2.313196 7.763354 24 C 8.826585 7.946719 6.947053 1.345509 6.860600 25 C 10.242571 9.244549 8.303221 2.435300 5.395018 26 C 11.234970 10.403271 9.376905 3.717865 4.834024 27 C 12.553429 11.623368 10.644630 4.858645 3.512123 28 C 12.971399 11.818853 10.962581 5.063615 2.593671 29 C 12.127384 10.816721 10.064012 4.214321 3.516229 30 C 10.759729 9.498665 8.716114 2.830257 4.836998 31 C 14.370575 13.164587 12.339923 6.457150 1.168568 32 H 2.149882 2.098485 3.124264 8.881313 16.347956 33 H 2.151816 3.244549 2.135060 6.592051 14.004499 34 H 3.927211 4.025834 3.525631 5.918570 13.355487 35 H 6.105522 5.158865 5.772796 8.112718 14.930184 36 H 6.246701 4.723632 4.198480 2.556762 9.741336 37 H 9.139287 8.793246 7.586798 3.349003 7.691890 38 H 11.072113 10.453448 9.335996 4.073376 5.636014 39 H 13.348649 12.524079 11.494788 5.823409 3.490049 40 H 12.632392 11.171297 10.528260 4.853838 3.496468 41 H 10.169273 8.760942 8.088566 2.462775 5.658560 42 H 4.223024 2.504949 2.054274 4.704339 11.881405 43 H 4.013849 3.254503 2.081700 4.511748 11.745049 11 12 13 14 15 11 C 0.000000 12 C 2.085622 0.000000 13 C 3.463572 2.525561 0.000000 14 C 4.258588 3.241027 1.549561 0.000000 15 C 3.955329 3.617586 2.529652 1.562640 0.000000 16 C 3.978097 3.682951 3.515480 2.560939 1.396027 17 C 4.315239 4.596426 4.638999 3.835011 2.403426 18 C 4.669239 5.361999 5.025894 4.368440 2.808597 19 C 4.600762 5.266607 4.356534 3.834688 2.397571 20 C 4.254220 4.483811 3.125558 2.576818 1.394693 21 C 5.611976 4.635449 2.497039 1.475820 2.479478 22 C 6.768057 5.499467 3.518205 2.568939 3.708302 23 C 8.755437 7.138557 5.534435 4.738254 5.967090 24 C 8.951974 7.573723 5.603592 4.794512 5.883494 25 C 10.306487 8.993330 6.919678 6.158836 7.161715 26 C 11.411472 9.953688 8.023996 7.292215 8.371798 27 C 12.675636 11.277037 9.263099 8.552964 9.573795 28 C 12.949444 11.731530 9.544958 8.845458 9.736457 29 C 11.991591 10.933915 8.641208 7.941094 8.721449 30 C 10.650869 9.565688 7.301558 6.568194 7.387614 31 C 14.317536 13.134914 10.914485 10.236229 11.089143 32 H 1.081148 3.128593 4.449967 5.205409 4.690427 33 H 3.146808 1.080357 2.854714 3.368042 4.046987 34 H 4.184166 3.458097 3.740365 2.775267 2.170052 35 H 5.388834 6.280142 6.088706 5.454824 3.893782 36 H 5.897158 5.261380 2.948108 2.194065 2.700952 37 H 9.582153 7.851785 6.435129 5.685933 6.934208 38 H 11.376587 9.775148 8.048574 7.329818 8.496697 39 H 13.540953 12.056852 10.135313 9.439682 10.505287 40 H 12.388721 11.484129 9.111090 8.440225 9.096150 41 H 9.950501 9.031016 6.685090 5.957903 6.647471 42 H 3.755718 3.345627 1.088716 2.181277 2.840648 43 H 4.133750 2.791394 1.093516 2.154358 3.466695 16 17 18 19 20 16 C 0.000000 17 C 1.388683 0.000000 18 C 2.434098 1.397691 0.000000 19 C 2.760163 2.367031 1.373840 0.000000 20 C 2.400783 2.745979 2.399689 1.366433 0.000000 21 C 3.617629 4.780222 5.098751 4.347518 3.046207 22 C 4.639129 5.859729 6.298972 5.633206 4.380985 23 C 6.647015 7.915381 8.533120 7.999029 6.784071 24 C 6.751263 7.922566 8.322146 7.627668 6.437056 25 C 8.069200 9.169881 9.460047 8.698086 7.561947 26 C 9.196936 10.339018 10.721639 10.020030 8.872511 27 C 10.433883 11.525116 11.824198 11.074388 9.968256 28 C 10.682517 11.679298 11.815381 10.975618 9.939025 29 C 9.732894 10.662139 10.686548 9.785614 8.791178 30 C 8.397864 9.372823 9.459212 8.582270 7.533586 31 C 12.045009 13.002441 13.082140 12.219065 11.224511 32 H 4.610937 4.644877 4.817147 4.847614 4.776490 33 H 4.053626 5.126173 6.049070 5.994780 5.111400 34 H 1.083190 2.134512 3.402363 3.841872 3.396056 35 H 3.404849 2.148719 1.088185 2.173314 3.400100 36 H 3.990487 4.937591 4.953659 3.982001 2.733477 37 H 7.518025 8.798395 9.493183 9.020733 7.816389 38 H 9.224721 10.428239 10.942863 10.328647 9.149909 39 H 11.317216 12.434770 12.793410 12.081336 10.963683 40 H 10.150858 10.986548 10.876576 9.916123 9.004702 41 H 7.720882 8.623196 8.598835 7.659956 6.652165 42 H 4.035563 4.978726 5.066025 4.148910 2.928524 43 H 4.369501 5.588865 6.075591 5.427119 4.160487 21 22 23 24 25 21 C 0.000000 22 C 1.381922 0.000000 23 C 3.803278 2.438036 0.000000 24 C 3.536048 2.228714 1.398614 0.000000 25 C 4.809008 3.603365 2.542163 1.465748 0.000000 26 C 6.028526 4.731170 3.005522 2.503805 1.402627 27 C 7.227490 5.987933 4.389488 3.772769 2.423572 28 C 7.427975 6.337096 5.209778 4.266943 2.801350 29 C 6.480483 5.549419 4.961363 3.755240 2.423019 30 C 5.114663 4.166009 3.789534 2.478468 1.403103 31 C 8.803972 7.746633 6.609117 5.692036 4.226453 32 H 6.524006 7.736286 9.788402 9.934698 11.267982 33 H 4.668757 5.284765 6.605468 7.218267 8.659342 34 H 3.915651 4.710864 6.427773 6.752797 8.131764 35 H 6.147153 7.324590 9.533330 9.293103 10.385290 36 H 1.084842 2.085159 4.468852 3.876073 4.929408 37 H 4.850579 3.501803 1.081511 2.232965 2.927235 38 H 6.205359 4.841605 2.691948 2.737403 2.164895 39 H 8.163328 6.878249 5.043897 4.650047 3.408044 40 H 6.964564 6.193092 5.909711 4.625486 3.407844 41 H 4.482202 3.773406 4.064943 2.667134 2.147216 42 H 2.689483 3.818572 5.971350 5.799363 6.987468 43 H 2.791254 3.425345 5.069421 5.287392 6.603342 26 27 28 29 30 26 C 0.000000 27 C 1.384538 0.000000 28 C 2.412488 1.403341 0.000000 29 C 2.789448 2.428168 1.403642 0.000000 30 C 2.416460 2.790515 2.413065 1.384164 0.000000 31 C 3.714606 2.449767 1.425104 2.452316 3.716399 32 H 12.406931 13.653391 13.875353 12.871352 11.545586 33 H 9.504823 10.856981 11.428913 10.741980 9.374453 34 H 9.146676 10.436461 10.822648 9.984856 8.630934 35 H 11.651036 12.718711 12.660792 11.509243 10.324445 36 H 6.259259 7.332284 7.326213 6.229938 4.930217 37 H 2.864780 4.196094 5.252260 5.291482 4.307538 38 H 1.085564 2.131454 3.390065 3.874947 3.406456 39 H 2.148370 1.084598 2.157337 3.409619 3.875089 40 H 3.874198 3.409452 2.157303 1.084777 2.148075 41 H 3.394630 3.874952 3.400788 2.148004 1.084539 42 H 8.174152 9.326610 9.460108 8.458638 7.173768 43 H 7.589074 8.846400 9.236913 8.449993 7.125987 31 32 33 34 35 31 C 0.000000 32 H 15.228750 0.000000 33 H 12.843164 4.161712 0.000000 34 H 12.211029 4.902966 3.577617 0.000000 35 H 13.893317 5.352317 6.995066 4.277004 0.000000 36 H 8.640142 6.707704 5.465485 4.527665 5.947193 37 H 6.578402 10.633120 7.211010 7.193624 10.485704 38 H 4.579209 12.404786 9.220730 9.048635 11.897499 39 H 2.669733 14.539309 11.570243 11.252807 13.693315 40 H 2.673090 13.215823 11.379417 10.502151 11.644270 41 H 4.597308 10.797089 8.951561 8.066840 9.443483 42 H 10.780379 4.598886 3.839249 4.490621 6.089815 43 H 10.609857 5.164190 2.775438 4.393978 7.145958 36 37 38 39 40 36 H 0.000000 37 H 5.547551 0.000000 38 H 6.609470 2.182174 0.000000 39 H 8.334473 4.637832 2.457116 0.000000 40 H 6.555977 6.319260 4.959666 4.302992 0.000000 41 H 4.117762 4.794184 4.298267 4.959545 2.483515 42 H 2.730583 6.932046 8.328879 10.250249 8.816499 43 H 3.404878 5.877984 7.522983 9.655646 9.005621 41 42 43 41 H 0.000000 42 H 6.456925 0.000000 43 H 6.640602 1.783229 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): 0.3457649 0.0570065 0.0542796 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 2809.8867190430 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.000838 0.000425 -0.000203 Rot= 1.000000 -0.000007 0.000001 0.000030 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2164. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3302 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2164. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3228 1146. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539466 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 0.000006751 -0.000000857 -0.000001750 2 9 -0.000002841 -0.000005156 -0.000004765 3 9 -0.000002713 0.000000389 -0.000001873 4 8 0.000013775 0.000019600 -0.000014293 5 1 -0.000009469 -0.000003530 0.000006937 6 7 0.000005418 0.000003756 0.000006661 7 7 0.000009104 -0.000000297 0.000005508 8 7 -0.000000062 0.000008786 -0.000002118 9 7 0.000001425 -0.000000285 0.000004225 10 7 -0.000009866 0.000000236 -0.000004876 11 6 -0.000006732 -0.000006586 0.000000634 12 6 0.000001553 -0.000004661 -0.000002662 13 6 0.000005279 0.000000586 -0.000002668 14 6 -0.000009220 -0.000029733 0.000013251 15 6 -0.000001262 0.000015096 -0.000018924 16 6 -0.000000318 -0.000009216 -0.000000949 17 6 0.000007784 0.000004646 0.000010258 18 6 -0.000000793 -0.000003937 -0.000000466 19 6 -0.000004108 -0.000007293 -0.000007417 20 6 0.000005882 -0.000006036 0.000010294 21 6 0.000000411 0.000007788 0.000003056 22 6 -0.000001560 -0.000000165 -0.000001840 23 6 -0.000006948 0.000001212 0.000006893 24 6 0.000004454 0.000000363 -0.000005551 25 6 -0.000001349 -0.000000026 -0.000000476 26 6 -0.000001051 0.000006121 0.000006276 27 6 -0.000000978 0.000000878 -0.000007668 28 6 -0.000008380 0.000003252 -0.000001768 29 6 -0.000002626 -0.000004464 -0.000001963 30 6 -0.000003575 0.000002730 0.000001760 31 6 0.000010059 0.000005604 0.000005017 32 1 0.000001861 0.000000087 -0.000000256 33 1 0.000002235 -0.000002329 0.000001009 34 1 0.000004332 -0.000002537 0.000002625 35 1 0.000002679 -0.000001048 -0.000003271 36 1 -0.000003076 -0.000000647 -0.000001347 37 1 -0.000000020 0.000000329 0.000002547 38 1 0.000001264 -0.000001185 -0.000000587 39 1 -0.000001782 0.000000677 0.000002231 40 1 -0.000003805 0.000003944 -0.000001118 41 1 -0.000001349 0.000001307 -0.000002037 42 1 -0.000003396 0.000003483 -0.000000083 43 1 0.000003012 -0.000000884 0.000001547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029733 RMS 0.000006088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016862 RMS 0.000002831 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.35D-08 DEPred=-1.23D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.97D-03 DXMaxT set to 2.85D-01 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00088 0.00595 0.00989 0.01041 0.01170 Eigenvalues --- 0.01260 0.01532 0.01571 0.01681 0.01792 Eigenvalues --- 0.01807 0.01829 0.01999 0.02040 0.02047 Eigenvalues --- 0.02099 0.02119 0.02127 0.02144 0.02169 Eigenvalues --- 0.02173 0.02189 0.02200 0.02207 0.02213 Eigenvalues --- 0.02231 0.02269 0.02301 0.02326 0.02367 Eigenvalues --- 0.02449 0.02471 0.02482 0.03380 0.04715 Eigenvalues --- 0.05137 0.05501 0.06021 0.07104 0.07317 Eigenvalues --- 0.08289 0.08435 0.09402 0.12727 0.14605 Eigenvalues --- 0.15729 0.15971 0.15991 0.15999 0.16002 Eigenvalues --- 0.16003 0.16010 0.16016 0.16032 0.16169 Eigenvalues --- 0.16987 0.17319 0.20720 0.22059 0.22474 Eigenvalues --- 0.22956 0.23421 0.23643 0.23684 0.23793 Eigenvalues --- 0.23935 0.24170 0.24772 0.24919 0.24977 Eigenvalues --- 0.25007 0.25067 0.25512 0.25976 0.26117 Eigenvalues --- 0.26600 0.28014 0.30745 0.32930 0.34078 Eigenvalues --- 0.34377 0.34582 0.34846 0.34997 0.35047 Eigenvalues --- 0.35140 0.35175 0.35300 0.35443 0.35606 Eigenvalues --- 0.35749 0.36190 0.36719 0.37763 0.38735 Eigenvalues --- 0.39910 0.40868 0.41446 0.41786 0.42293 Eigenvalues --- 0.43857 0.44129 0.44372 0.45188 0.45476 Eigenvalues --- 0.46307 0.46439 0.46655 0.47070 0.49048 Eigenvalues --- 0.49339 0.50217 0.51011 0.51317 0.52135 Eigenvalues --- 0.53214 0.53601 0.53774 0.54911 0.55888 Eigenvalues --- 0.59123 0.67379 1.22461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.66141907D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.46536 -1.46536 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086934 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38283 0.00000 -0.00002 0.00001 -0.00001 3.38282 R2 3.20527 0.00001 -0.00001 0.00001 -0.00000 3.20527 R3 2.54476 0.00001 0.00002 0.00000 0.00002 2.54478 R4 2.58147 -0.00000 -0.00005 -0.00000 -0.00005 2.58142 R5 1.82664 0.00001 0.00002 0.00000 0.00002 1.82666 R6 2.68136 -0.00002 -0.00004 -0.00002 -0.00006 2.68130 R7 2.57169 -0.00000 -0.00000 -0.00000 -0.00000 2.57169 R8 2.49542 -0.00000 0.00002 -0.00000 0.00001 2.49544 R9 2.57328 -0.00000 -0.00001 -0.00000 -0.00001 2.57327 R10 2.50335 0.00000 0.00001 -0.00000 0.00000 2.50335 R11 2.55484 0.00001 -0.00001 0.00000 -0.00001 2.55483 R12 2.72429 -0.00000 0.00002 -0.00000 0.00001 2.72430 R13 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R14 2.54264 -0.00000 0.00001 -0.00000 0.00000 2.54265 R15 2.20827 -0.00000 -0.00000 -0.00000 -0.00000 2.20827 R16 2.04307 0.00000 0.00001 -0.00000 0.00001 2.04309 R17 2.04158 0.00000 0.00001 0.00000 0.00001 2.04159 R18 2.92825 0.00001 0.00002 0.00000 0.00003 2.92827 R19 2.05737 0.00000 0.00001 -0.00000 0.00001 2.05738 R20 2.06644 0.00000 0.00001 -0.00000 0.00001 2.06646 R21 2.95296 0.00001 0.00005 0.00001 0.00006 2.95302 R22 2.78890 0.00001 -0.00003 0.00001 -0.00002 2.78888 R23 2.63811 -0.00000 0.00001 -0.00000 0.00000 2.63811 R24 2.63559 -0.00001 -0.00001 -0.00001 -0.00002 2.63557 R25 2.62423 -0.00000 -0.00001 -0.00000 -0.00001 2.62422 R26 2.04693 0.00000 0.00001 -0.00000 0.00001 2.04694 R27 2.64125 -0.00000 -0.00001 -0.00000 -0.00001 2.64124 R28 2.59618 -0.00000 -0.00000 -0.00000 -0.00001 2.59617 R29 2.05637 0.00000 0.00001 -0.00000 0.00001 2.05638 R30 2.58219 0.00000 0.00002 0.00000 0.00002 2.58221 R31 2.61145 0.00000 0.00001 0.00001 0.00001 2.61147 R32 2.05005 -0.00000 0.00001 -0.00000 0.00001 2.05007 R33 2.64300 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R34 2.04376 0.00000 0.00001 -0.00000 0.00001 2.04377 R35 2.76986 0.00000 -0.00001 0.00000 -0.00001 2.76985 R36 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R37 2.65148 0.00000 -0.00001 0.00000 -0.00001 2.65147 R38 2.61640 -0.00000 0.00001 -0.00000 0.00000 2.61640 R39 2.05142 0.00000 0.00002 0.00000 0.00002 2.05144 R40 2.65193 0.00000 -0.00001 0.00000 -0.00000 2.65193 R41 2.04959 0.00000 0.00001 0.00000 0.00001 2.04961 R42 2.65250 -0.00000 -0.00000 -0.00000 -0.00000 2.65249 R43 2.69306 0.00000 0.00001 -0.00000 0.00001 2.69307 R44 2.61569 -0.00000 0.00001 -0.00000 0.00001 2.61570 R45 2.04993 0.00000 0.00001 0.00000 0.00001 2.04994 R46 2.04948 0.00000 0.00001 -0.00000 0.00001 2.04950 A1 1.54816 0.00000 0.00001 0.00000 0.00001 1.54817 A2 1.88828 0.00000 0.00001 -0.00000 0.00001 1.88829 A3 1.78217 0.00000 -0.00001 0.00001 -0.00000 1.78216 A4 1.77382 -0.00000 0.00001 -0.00000 0.00001 1.77383 A5 1.91527 0.00000 -0.00001 0.00001 -0.00000 1.91527 A6 2.10121 0.00000 0.00004 -0.00000 0.00004 2.10125 A7 2.25784 -0.00000 -0.00004 -0.00001 -0.00004 2.25780 A8 1.95537 0.00000 -0.00000 0.00000 0.00000 1.95537 A9 2.02329 0.00000 -0.00000 -0.00000 -0.00001 2.02328 A10 2.14613 -0.00000 -0.00001 0.00000 -0.00001 2.14612 A11 2.11373 -0.00000 0.00001 -0.00000 0.00001 2.11374 A12 1.93006 -0.00000 0.00001 -0.00001 0.00000 1.93006 A13 2.21755 -0.00000 0.00000 0.00000 0.00001 2.21755 A14 2.13557 0.00000 -0.00002 0.00001 -0.00001 2.13557 A15 1.94762 0.00000 0.00004 -0.00001 0.00003 1.94766 A16 1.88041 0.00000 -0.00001 0.00000 -0.00001 1.88040 A17 1.91347 -0.00000 -0.00002 0.00000 -0.00002 1.91345 A18 1.92540 -0.00000 0.00000 -0.00001 -0.00001 1.92539 A19 1.88406 0.00000 -0.00000 0.00000 0.00000 1.88406 A20 1.91293 0.00000 -0.00001 0.00001 0.00000 1.91293 A21 1.81952 0.00000 0.00003 -0.00001 0.00002 1.81954 A22 1.93854 -0.00000 -0.00002 -0.00002 -0.00004 1.93850 A23 1.95622 0.00000 0.00002 0.00004 0.00006 1.95629 A24 1.89793 -0.00000 -0.00001 -0.00002 -0.00003 1.89790 A25 1.94128 -0.00000 -0.00004 -0.00001 -0.00004 1.94124 A26 1.90844 0.00000 0.00001 0.00001 0.00003 1.90847 A27 2.09074 -0.00001 -0.00002 -0.00002 -0.00004 2.09070 A28 2.11400 0.00000 0.00000 0.00000 0.00001 2.11401 A29 2.07161 0.00001 0.00002 0.00001 0.00004 2.07165 A30 2.08267 -0.00000 -0.00001 -0.00001 -0.00001 2.08266 A31 2.12319 -0.00000 0.00002 -0.00001 0.00000 2.12319 A32 2.07538 0.00001 -0.00001 0.00002 0.00001 2.07539 A33 2.06979 0.00000 -0.00000 0.00000 0.00000 2.06979 A34 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A35 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A36 2.04741 -0.00000 -0.00001 -0.00000 -0.00001 2.04740 A37 2.07866 0.00000 0.00001 0.00001 0.00002 2.07868 A38 2.15605 -0.00000 -0.00001 -0.00000 -0.00001 2.15604 A39 2.13381 0.00000 0.00002 0.00001 0.00003 2.13384 A40 2.06596 0.00000 0.00003 0.00001 0.00004 2.06600 A41 2.11176 0.00000 0.00001 0.00000 0.00001 2.11177 A42 2.10359 -0.00001 -0.00003 -0.00001 -0.00005 2.10354 A43 2.23416 0.00000 0.00002 0.00002 0.00003 2.23420 A44 2.04389 -0.00000 -0.00001 -0.00001 -0.00001 2.04387 A45 2.00498 -0.00000 -0.00001 -0.00001 -0.00002 2.00495 A46 1.96529 -0.00000 -0.00000 -0.00001 -0.00001 1.96528 A47 2.18493 0.00001 -0.00001 0.00001 0.00001 2.18493 A48 2.13162 -0.00000 0.00001 -0.00001 -0.00000 2.13162 A49 1.95049 -0.00000 -0.00000 -0.00000 -0.00001 1.95049 A50 2.09954 0.00000 0.00002 0.00001 0.00002 2.09956 A51 2.23311 0.00000 -0.00002 -0.00000 -0.00002 2.23309 A52 2.00530 0.00000 -0.00000 0.00000 0.00000 2.00530 A53 2.09431 -0.00000 0.00001 -0.00000 0.00001 2.09431 A54 2.18356 -0.00000 -0.00001 -0.00000 -0.00001 2.18355 A55 2.12196 0.00000 -0.00001 -0.00000 -0.00002 2.12194 A56 2.08574 0.00000 0.00001 0.00000 0.00001 2.08575 A57 2.07548 -0.00000 0.00001 -0.00000 0.00001 2.07549 A58 2.10855 0.00000 -0.00000 0.00000 -0.00000 2.10854 A59 2.10135 -0.00000 -0.00001 -0.00000 -0.00002 2.10134 A60 2.07328 0.00000 0.00002 0.00000 0.00002 2.07330 A61 2.09167 0.00000 -0.00000 0.00000 -0.00000 2.09166 A62 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.08921 -0.00000 -0.00000 -0.00000 -0.00000 2.08921 A64 2.09048 -0.00000 0.00000 -0.00000 0.00000 2.09049 A65 2.09473 0.00000 -0.00000 0.00000 -0.00000 2.09473 A66 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A67 2.09258 0.00000 -0.00000 0.00000 -0.00000 2.09258 A68 2.08848 -0.00000 0.00000 0.00000 0.00000 2.08848 A69 2.10213 -0.00000 0.00000 -0.00000 0.00000 2.10213 A70 2.10761 -0.00000 -0.00000 -0.00000 -0.00000 2.10761 A71 2.07324 -0.00000 0.00001 -0.00000 0.00001 2.07324 A72 2.10234 0.00000 -0.00001 0.00000 -0.00001 2.10233 A73 3.14039 -0.00000 0.00001 -0.00001 -0.00001 3.14039 A74 3.14184 -0.00001 0.00063 -0.00098 -0.00035 3.14149 D1 -0.01369 0.00000 -0.00003 0.00007 0.00004 -0.01366 D2 3.07288 0.00000 -0.00001 0.00000 -0.00001 3.07287 D3 0.00473 -0.00000 0.00001 -0.00007 -0.00005 0.00467 D4 3.13710 -0.00000 -0.00015 -0.00003 -0.00018 3.13692 D5 -2.98086 -0.00000 -0.00003 -0.00011 -0.00014 -2.98100 D6 -0.93978 -0.00001 -0.00003 -0.00015 -0.00018 -0.93996 D7 1.20077 -0.00000 -0.00002 -0.00011 -0.00013 1.20064 D8 0.00401 0.00000 0.00012 -0.00002 0.00010 0.00411 D9 3.13579 -0.00000 0.00000 -0.00001 -0.00001 3.13578 D10 -0.01325 -0.00000 -0.00009 0.00003 -0.00005 -0.01331 D11 3.13180 -0.00000 -0.00004 0.00000 -0.00004 3.13176 D12 -0.01447 0.00000 0.00003 0.00002 0.00005 -0.01442 D13 -3.02633 0.00000 0.00009 0.00002 0.00011 -3.02622 D14 0.00649 -0.00000 -0.00009 -0.00000 -0.00009 0.00640 D15 -3.12548 -0.00000 0.00002 -0.00001 0.00001 -3.12547 D16 0.01847 -0.00000 0.00004 -0.00004 0.00000 0.01847 D17 -3.12639 -0.00000 -0.00001 -0.00001 -0.00002 -3.12641 D18 3.01522 -0.00000 -0.00002 -0.00003 -0.00005 3.01517 D19 -0.12965 -0.00000 -0.00006 -0.00001 -0.00007 -0.12972 D20 1.71511 0.00000 -0.00009 0.00004 -0.00005 1.71506 D21 -0.40096 0.00000 -0.00011 0.00005 -0.00005 -0.40102 D22 -2.48168 0.00000 -0.00008 0.00004 -0.00004 -2.48172 D23 -1.26832 -0.00000 -0.00002 0.00004 0.00001 -1.26831 D24 2.89879 0.00000 -0.00004 0.00005 0.00001 2.89880 D25 0.81807 0.00000 -0.00002 0.00004 0.00002 0.81809 D26 0.01906 -0.00000 0.00004 -0.00005 -0.00001 0.01905 D27 -3.06944 0.00000 0.00002 0.00001 0.00004 -3.06940 D28 -0.01579 -0.00000 -0.00003 -0.00000 -0.00003 -0.01582 D29 3.13242 0.00000 0.00003 0.00002 0.00005 3.13247 D30 1.18946 -0.00000 0.00002 -0.00005 -0.00003 1.18943 D31 -0.87958 0.00000 0.00003 -0.00001 0.00002 -0.87956 D32 -2.98218 0.00000 0.00004 -0.00001 0.00004 -2.98214 D33 -3.00401 -0.00000 0.00003 -0.00005 -0.00002 -3.00403 D34 1.21013 0.00000 0.00005 -0.00002 0.00003 1.21016 D35 -0.89246 0.00000 0.00006 -0.00001 0.00004 -0.89242 D36 -0.91424 -0.00000 0.00003 -0.00005 -0.00002 -0.91427 D37 -2.98329 0.00000 0.00004 -0.00001 0.00003 -2.98326 D38 1.19730 0.00000 0.00005 -0.00001 0.00004 1.19734 D39 -0.09170 0.00000 0.00004 0.00003 0.00006 -0.09163 D40 -3.10631 0.00000 -0.00001 0.00003 0.00003 -3.10629 D41 1.90080 0.00000 0.00006 -0.00001 0.00005 1.90085 D42 -1.11382 0.00000 0.00001 -0.00000 0.00001 -1.11380 D43 -2.25962 -0.00000 0.00002 -0.00003 -0.00001 -2.25963 D44 1.00895 -0.00000 -0.00003 -0.00002 -0.00005 1.00890 D45 0.21238 0.00000 -0.00011 0.00014 0.00002 0.21241 D46 -2.94950 0.00000 -0.00011 0.00010 -0.00001 -2.94951 D47 -1.81689 0.00000 -0.00014 0.00013 -0.00001 -1.81691 D48 1.30441 -0.00000 -0.00013 0.00009 -0.00005 1.30436 D49 2.36991 0.00000 -0.00012 0.00015 0.00004 2.36994 D50 -0.79198 0.00000 -0.00011 0.00011 0.00000 -0.79198 D51 -3.03527 0.00000 -0.00001 0.00001 0.00000 -3.03527 D52 0.03856 0.00000 -0.00001 0.00002 0.00001 0.03857 D53 -0.01758 0.00000 0.00003 0.00001 0.00004 -0.01754 D54 3.05625 0.00000 0.00003 0.00001 0.00004 3.05629 D55 -0.00882 -0.00000 -0.00004 -0.00001 -0.00005 -0.00887 D56 3.06772 -0.00000 0.00004 -0.00005 -0.00001 3.06771 D57 -3.02480 -0.00000 -0.00008 -0.00000 -0.00008 -3.02488 D58 0.05174 -0.00000 0.00000 -0.00004 -0.00004 0.05170 D59 -3.13624 0.00000 -0.00001 0.00000 -0.00001 -3.13625 D60 -0.04155 0.00000 -0.00003 0.00003 -0.00000 -0.04155 D61 0.07125 0.00000 -0.00001 -0.00000 -0.00001 0.07123 D62 -3.11725 0.00000 -0.00003 0.00003 -0.00001 -3.11726 D63 -3.12372 -0.00000 -0.00002 -0.00001 -0.00003 -3.12374 D64 0.06569 -0.00000 -0.00000 -0.00002 -0.00003 0.06567 D65 0.06525 -0.00000 -0.00000 -0.00003 -0.00004 0.06521 D66 -3.02853 -0.00000 0.00002 -0.00005 -0.00003 -3.02857 D67 -0.03053 0.00000 0.00004 0.00000 0.00004 -0.03050 D68 3.06093 0.00000 0.00001 0.00002 0.00003 3.06097 D69 3.04731 0.00000 0.00005 -0.00000 0.00004 3.04735 D70 -0.02751 0.00000 -0.00003 0.00003 0.00000 -0.02751 D71 0.03824 0.00000 0.00000 0.00002 0.00002 0.03826 D72 3.11985 -0.00000 0.00002 -0.00005 -0.00003 3.11982 D73 -3.08344 0.00000 -0.00001 0.00006 0.00005 -3.08339 D74 -0.00183 -0.00000 0.00001 -0.00001 0.00001 -0.00183 D75 0.00508 0.00000 0.00001 0.00006 0.00006 0.00514 D76 3.13967 0.00000 -0.00006 0.00003 -0.00003 3.13964 D77 -3.12642 0.00000 0.00018 0.00002 0.00020 -3.12622 D78 0.00817 -0.00000 0.00012 -0.00000 0.00011 0.00828 D79 -3.10525 0.00000 0.00135 0.00012 0.00147 -3.10379 D80 0.03448 0.00000 0.00132 0.00012 0.00144 0.03592 D81 0.04368 0.00000 0.00142 0.00014 0.00156 0.04524 D82 -3.09978 0.00000 0.00139 0.00014 0.00153 -3.09825 D83 3.14124 0.00000 0.00001 0.00000 0.00002 3.14126 D84 0.00376 0.00000 0.00014 0.00002 0.00015 0.00391 D85 0.00150 0.00000 0.00004 0.00001 0.00005 0.00155 D86 -3.13599 0.00000 0.00017 0.00002 0.00018 -3.13580 D87 -3.14118 -0.00000 -0.00002 -0.00001 -0.00002 -3.14120 D88 0.00041 -0.00000 -0.00001 -0.00001 -0.00002 0.00040 D89 -0.00140 -0.00000 -0.00005 -0.00001 -0.00005 -0.00145 D90 3.14020 -0.00000 -0.00004 -0.00001 -0.00005 3.14015 D91 -0.00064 -0.00000 -0.00000 -0.00002 -0.00002 -0.00066 D92 -3.14065 0.00000 0.00002 0.00001 0.00003 -3.14062 D93 3.13691 -0.00000 -0.00013 -0.00003 -0.00015 3.13676 D94 -0.00310 -0.00000 -0.00010 -0.00000 -0.00010 -0.00320 D95 -0.00034 0.00000 -0.00003 0.00003 -0.00001 -0.00035 D96 -3.14085 0.00000 -0.00003 0.00005 0.00003 -3.14083 D97 3.13968 -0.00000 -0.00006 0.00000 -0.00006 3.13962 D98 -0.00083 0.00000 -0.00006 0.00003 -0.00003 -0.00086 D99 0.00044 -0.00000 0.00003 -0.00003 0.00000 0.00045 D100 -3.14105 -0.00000 0.00001 -0.00001 -0.00000 -3.14105 D101 3.14095 -0.00000 0.00002 -0.00005 -0.00003 3.14092 D102 -0.00054 -0.00000 0.00000 -0.00003 -0.00003 -0.00058 D103 0.00044 0.00000 0.00001 0.00002 0.00003 0.00046 D104 -3.14116 0.00000 0.00000 0.00002 0.00002 -3.14114 D105 -3.14125 -0.00000 0.00003 -0.00000 0.00003 -3.14122 D106 0.00034 0.00000 0.00003 -0.00000 0.00002 0.00036 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.005367 0.000006 NO RMS Displacement 0.000869 0.000004 NO Predicted change in Energy=-1.330712D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199982 5.351545 7.781163 2 9 0 0.039810 7.360654 1.084398 3 9 0 2.842180 10.170349 4.825654 4 8 0 2.578600 5.935062 5.057157 5 1 0 1.627389 5.763200 5.062269 6 7 0 4.923588 6.181120 1.628212 7 7 0 4.782329 8.222136 2.626971 8 7 0 4.643198 7.223251 3.541926 9 7 0 1.785137 7.730379 8.792182 10 7 0 0.050259 9.111559 16.070672 11 6 0 4.951102 7.536245 1.506283 12 6 0 4.717153 6.023587 2.922956 13 6 0 4.292444 7.527882 4.906658 14 6 0 2.776139 7.336201 5.162118 15 6 0 1.980027 8.100192 4.055563 16 6 0 1.297290 7.382520 3.071840 17 6 0 0.699879 8.067185 2.021715 18 6 0 0.720871 9.462711 1.946961 19 6 0 1.426114 10.135214 2.915360 20 6 0 2.058162 9.487828 3.939363 21 6 0 2.388250 7.853459 6.488769 22 6 0 2.104621 7.132998 7.633416 23 6 0 1.820861 5.506321 9.427144 24 6 0 1.636439 6.843551 9.793095 25 6 0 1.297536 7.309673 11.140789 26 6 0 1.178649 6.419002 12.217792 27 6 0 0.858139 6.876764 13.484551 28 6 0 0.649343 8.247721 13.699586 29 6 0 0.767196 9.147198 12.628486 30 6 0 1.087946 8.678598 11.366162 31 6 0 0.320194 8.723093 15.002132 32 1 0 5.109298 8.038851 0.562218 33 1 0 4.618103 5.090009 3.457566 34 1 0 1.273225 6.299594 3.071981 35 1 0 0.150159 9.959436 1.164842 36 1 0 2.330412 8.930868 6.601642 37 1 0 1.739700 4.628203 10.053244 38 1 0 1.340990 5.355626 12.071688 39 1 0 0.768575 6.182994 14.313424 40 1 0 0.605896 10.206617 12.796918 41 1 0 1.181735 9.365583 10.532198 42 1 0 4.581079 8.559503 5.100975 43 1 0 4.834998 6.861516 5.582960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317753 0.000000 3 F 5.689317 5.453866 0.000000 4 O 2.811415 4.925502 4.249791 0.000000 5 H 2.808862 4.571184 4.577627 0.966626 0.000000 6 N 6.779751 5.053545 5.519950 4.161391 4.778319 7 N 6.440070 5.060945 3.520501 3.999117 4.683022 8 N 5.238674 5.220105 3.684699 2.866691 3.679442 9 N 2.617844 7.911561 4.775368 4.219380 4.219826 10 N 9.352806 15.088213 11.634702 11.737980 11.613948 11 C 7.191362 4.932505 4.733316 4.560840 5.180328 12 C 5.512709 5.200536 4.932689 3.022591 3.767107 13 C 4.168647 5.720361 3.015371 2.344565 3.200131 14 C 3.336197 4.910793 2.854815 1.418883 1.950366 15 C 4.635033 3.624800 2.371054 2.459526 2.568918 16 C 5.207440 2.351948 3.637930 2.770987 2.587077 17 C 6.541884 1.346640 4.107898 4.158058 3.926014 18 C 7.288852 2.372025 3.645213 5.056558 4.920701 19 C 6.867197 3.601727 2.378172 4.853534 4.874858 20 C 5.646979 4.092607 1.366028 3.760647 3.913992 21 C 2.822286 5.913142 2.887903 2.401248 2.642535 22 C 1.790111 6.870582 4.201550 2.880420 2.952100 23 C 1.696155 8.729954 6.630985 4.455870 4.376705 24 C 2.567398 8.868936 6.098923 4.913464 4.852624 25 C 3.991963 10.134864 7.102839 6.367202 6.280827 26 C 4.676138 11.231034 8.454800 7.312234 7.199511 27 C 6.054377 12.436543 9.474209 8.652616 8.530335 28 C 6.769052 12.661018 9.340862 9.152159 9.040612 29 C 6.321108 11.704136 8.138586 8.421641 8.333008 30 C 5.015788 10.418744 6.934040 7.039360 6.966320 31 C 8.188000 13.987071 10.583746 10.572420 10.453258 32 H 8.234008 5.141238 5.278257 5.570891 6.128028 33 H 4.960766 5.634582 5.552966 2.726239 3.460148 34 H 4.892246 2.568587 4.529871 2.403708 2.091506 35 H 8.319262 2.602367 4.548956 6.102706 5.914435 36 H 3.770919 6.176763 2.225388 3.379628 3.591383 37 H 2.428465 9.528699 7.697958 5.231876 5.119636 38 H 4.375671 11.244276 8.828371 7.146403 7.027097 39 H 6.738745 13.301320 10.498410 9.434837 9.300412 40 H 7.160352 12.066610 8.279090 9.057685 8.978430 41 H 4.971672 9.725464 5.997447 6.610279 6.564746 42 H 4.810824 6.180068 2.386293 3.301444 4.067566 43 H 3.749055 6.593939 3.936142 2.495219 3.430186 6 7 8 9 10 6 N 0.000000 7 N 2.276669 0.000000 8 N 2.197034 1.361717 0.000000 9 N 7.973240 6.872760 5.999240 0.000000 10 N 15.521645 14.279939 13.477027 7.608802 0.000000 11 C 1.360878 1.324716 2.082454 7.946405 15.447372 12 C 1.320529 2.219340 1.351957 6.779209 14.289083 13 C 3.600044 2.432889 1.441638 4.628704 12.047381 14 C 4.293511 3.352112 2.474608 3.783494 11.383271 15 C 4.270763 3.147800 2.850495 4.755030 12.211049 16 C 4.083805 3.612251 3.382520 5.751636 13.172482 17 C 4.642392 4.129981 4.309644 6.865162 14.102691 18 C 5.341654 4.300800 4.789962 7.140777 14.143983 19 C 5.433593 3.873915 4.384261 6.359966 13.266615 20 C 4.948374 3.278024 3.459577 5.168465 12.302110 21 C 5.731463 4.558621 3.763752 2.384242 9.942931 22 C 6.701875 5.781076 4.815891 1.342264 8.906312 23 C 8.420547 7.898626 6.749016 2.313198 7.763327 24 C 8.826635 7.946726 6.947077 1.345511 6.860598 25 C 10.242608 9.244538 8.303230 2.435303 5.395020 26 C 11.234784 10.402964 9.376596 3.717841 4.834027 27 C 12.553270 11.623096 10.644365 4.858633 3.512122 28 C 12.971434 11.818843 10.962594 5.063624 2.593678 29 C 12.127623 10.816993 10.064319 4.214357 3.516236 30 C 10.759983 9.498963 8.716451 2.830295 4.837009 31 C 14.370616 13.164582 12.339943 6.457168 1.168567 32 H 2.149883 2.098501 3.124278 8.881301 16.347988 33 H 2.151832 3.244546 2.135057 6.592070 14.004589 34 H 3.927296 4.025918 3.525721 5.918607 13.355477 35 H 6.105408 5.158782 5.772749 8.112840 14.930259 36 H 6.246653 4.723580 4.198427 2.556749 9.741370 37 H 9.139468 8.793378 7.586952 3.349006 7.691822 38 H 11.071705 10.452865 9.335386 4.073313 5.636035 39 H 13.348361 12.523639 11.494347 5.823393 3.490041 40 H 12.632779 11.171777 10.528777 4.853893 3.496476 41 H 10.169722 8.761528 8.089203 2.462852 5.658574 42 H 4.223044 2.504998 2.054278 4.704227 11.881387 43 H 4.013829 3.254525 2.081696 4.511728 11.745149 11 12 13 14 15 11 C 0.000000 12 C 2.085625 0.000000 13 C 3.463589 2.525539 0.000000 14 C 4.258593 3.241039 1.549575 0.000000 15 C 3.955269 3.617587 2.529659 1.562671 0.000000 16 C 3.978057 3.682978 3.515485 2.560937 1.396027 17 C 4.315144 4.596413 4.638994 3.835013 2.403415 18 C 4.669081 5.361940 5.025883 4.368456 2.808582 19 C 4.600617 5.266542 4.356524 3.834705 2.397540 20 C 4.254134 4.483779 3.125551 2.576843 1.394683 21 C 5.611952 4.635433 2.497005 1.475810 2.479519 22 C 6.768074 5.499504 3.518198 2.568958 3.708372 23 C 8.755515 7.138664 5.534458 4.738297 5.967192 24 C 8.951987 7.573767 5.603565 4.794535 5.883577 25 C 10.306483 8.993363 6.919645 6.158854 7.161784 26 C 11.411226 9.953458 8.023592 7.292172 8.372012 27 C 12.675416 11.276843 9.262757 8.552935 9.573987 28 C 12.949440 11.731564 9.544944 8.845479 9.736512 29 C 11.991816 10.934185 8.641539 7.941172 8.721364 30 C 10.651112 9.565979 7.301929 6.568272 7.387505 31 C 14.317537 13.134956 10.914482 10.236260 11.089203 32 H 1.081155 3.128602 4.449999 5.205423 4.690368 33 H 3.146819 1.080364 2.854670 3.368042 4.047004 34 H 4.184196 3.458183 3.740377 2.775244 2.170059 35 H 5.388644 6.280072 6.088692 5.454846 3.893774 36 H 5.897090 5.261324 2.948035 2.194052 2.700983 37 H 9.582295 7.851963 6.435215 5.685998 6.934310 38 H 11.376107 9.774658 8.047822 7.329699 8.497016 39 H 13.540595 12.056510 10.134774 9.439630 10.505569 40 H 12.389114 11.484568 9.111667 8.440345 9.095964 41 H 9.950967 9.031537 6.685833 5.958043 6.647201 42 H 3.755767 3.345617 1.088721 2.181287 2.840655 43 H 4.133768 2.791350 1.093523 2.154376 3.466716 16 17 18 19 20 16 C 0.000000 17 C 1.388679 0.000000 18 C 2.434092 1.397684 0.000000 19 C 2.760146 2.367015 1.373836 0.000000 20 C 2.400800 2.746003 2.399717 1.366446 0.000000 21 C 3.617648 4.780256 5.098810 4.347570 3.046242 22 C 4.639183 5.859794 6.299056 5.633270 4.381029 23 C 6.647114 7.915491 8.533237 7.999112 6.784132 24 C 6.751354 7.922674 8.322265 7.627747 6.437098 25 C 8.069278 9.169980 9.460158 8.698155 7.561974 26 C 9.197330 10.339522 10.722113 10.020315 8.872634 27 C 10.434232 11.525570 11.824634 11.074651 9.968367 28 C 10.682574 11.679376 11.815478 10.975680 9.939044 29 C 9.732655 10.661827 10.686284 9.785457 8.791102 30 C 8.397584 9.372466 9.458908 8.582083 7.533493 31 C 12.045070 13.002523 13.082243 12.219133 11.224536 32 H 4.610897 4.644772 4.816967 4.847459 4.776408 33 H 4.053664 5.126180 6.049038 5.994737 5.111383 34 H 1.083193 2.134516 3.402362 3.841859 3.396073 35 H 3.404856 2.148729 1.088190 2.173309 3.400125 36 H 3.990516 4.937642 4.953739 3.982070 2.733506 37 H 7.518111 8.798482 9.493277 9.020804 7.816452 38 H 9.225371 10.429071 10.943619 10.329088 9.150090 39 H 11.317757 12.435474 12.794070 12.081733 10.963855 40 H 10.150404 10.985946 10.876038 9.915798 9.004556 41 H 7.720287 8.622432 8.598147 7.659522 6.651958 42 H 4.035584 4.978747 5.066042 4.148925 2.928521 43 H 4.369502 5.588856 6.075586 5.427125 4.160499 21 22 23 24 25 21 C 0.000000 22 C 1.381929 0.000000 23 C 3.803292 2.438043 0.000000 24 C 3.536058 2.228719 1.398612 0.000000 25 C 4.809018 3.603369 2.542150 1.465744 0.000000 26 C 6.028475 4.731143 3.005518 2.503791 1.402628 27 C 7.227458 5.987917 4.389476 3.772758 2.423572 28 C 7.427996 6.337102 5.209750 4.266934 2.801345 29 C 6.480564 5.549453 4.961329 3.755239 2.423015 30 C 5.114745 4.166042 3.789498 2.478464 1.403096 31 C 8.804003 7.746648 6.609094 5.692034 4.226455 32 H 6.523992 7.736310 9.788484 9.934716 11.267981 33 H 4.668735 5.284801 6.605584 7.218321 8.659387 34 H 3.915638 4.710889 6.427852 6.752866 8.131822 35 H 6.147226 7.324693 9.533473 9.293251 10.385434 36 H 1.084848 2.085156 4.468850 3.876063 4.929398 37 H 4.850606 3.501819 1.081518 2.232959 2.927207 38 H 6.205232 4.841533 2.691951 2.737371 2.164893 39 H 8.163273 6.878229 5.043900 4.650043 3.408052 40 H 6.964689 6.193147 5.909679 4.625493 3.407846 41 H 4.482356 3.773472 4.064914 2.667147 2.147221 42 H 2.689418 3.818510 5.971303 5.799258 6.987352 43 H 2.791239 3.425352 5.069450 5.287375 6.603329 26 27 28 29 30 26 C 0.000000 27 C 1.384540 0.000000 28 C 2.412487 1.403339 0.000000 29 C 2.789448 2.428167 1.403640 0.000000 30 C 2.416460 2.790518 2.413067 1.384170 0.000000 31 C 3.714611 2.449769 1.425111 2.452320 3.716409 32 H 12.406704 13.653186 13.875347 12.871562 11.545811 33 H 9.504611 10.856807 11.428963 10.742255 9.374747 34 H 9.147080 10.436812 10.822681 9.984574 8.630611 35 H 11.651616 12.719251 12.660923 11.508935 10.324094 36 H 6.259167 7.332215 7.326220 6.230032 4.930316 37 H 2.864787 4.196075 5.252200 5.291404 4.307463 38 H 1.085573 2.131476 3.390081 3.874957 3.406456 39 H 2.148380 1.084605 2.157339 3.409622 3.875099 40 H 3.874205 3.409456 2.157306 1.084783 2.148087 41 H 3.394639 3.874961 3.400795 2.148013 1.084546 42 H 8.173577 9.326106 9.460015 8.458990 7.174172 43 H 7.588525 8.845947 9.236931 8.450491 7.126543 31 32 33 34 35 31 C 0.000000 32 H 15.228750 0.000000 33 H 12.843221 4.161728 0.000000 34 H 12.211066 4.902997 3.577707 0.000000 35 H 13.893453 5.352089 6.995028 4.277019 0.000000 36 H 8.640161 6.707647 5.465431 4.527665 5.947289 37 H 6.578344 10.633263 7.211203 7.193691 10.485818 38 H 4.579232 12.404343 9.220256 9.049332 11.898421 39 H 2.669731 14.538973 11.569924 11.253369 13.694129 40 H 2.673095 13.216192 11.379850 10.501646 11.643624 41 H 4.597321 10.797521 8.952071 8.066195 9.442678 42 H 10.780298 4.598957 3.839213 4.490646 6.089827 43 H 10.609888 5.164224 2.775352 4.393974 7.145950 36 37 38 39 40 36 H 0.000000 37 H 5.547561 0.000000 38 H 6.609290 2.182253 0.000000 39 H 8.334371 4.637844 2.457149 0.000000 40 H 6.556138 6.319174 4.959681 4.302998 0.000000 41 H 4.117974 4.794110 4.298273 4.959561 2.483523 42 H 2.730460 6.932066 8.327896 10.249498 8.817177 43 H 3.404832 5.878095 7.521927 9.654905 9.006453 41 42 43 41 H 0.000000 42 H 6.457824 0.000000 43 H 6.641659 1.783241 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): 0.3457660 0.0570066 0.0542784 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.8791787105 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.001264 0.000683 -0.000356 Rot= 1.000000 -0.000011 0.000004 0.000047 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3390 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2449 2223. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539467 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 0.000004408 -0.000004773 -0.000009436 2 9 0.000000783 -0.000001522 0.000000337 3 9 0.000006719 0.000005059 0.000005599 4 8 0.000002781 0.000002683 -0.000003419 5 1 0.000002526 -0.000001684 0.000007147 6 7 -0.000006102 0.000001206 0.000012261 7 7 -0.000002900 0.000006306 0.000003030 8 7 -0.000003146 0.000004787 0.000001572 9 7 -0.000001413 0.000000693 0.000003977 10 7 0.000002123 0.000002263 -0.000000880 11 6 0.000009049 -0.000006066 0.000003459 12 6 0.000005489 -0.000011756 -0.000008897 13 6 0.000010625 0.000002186 -0.000003393 14 6 -0.000002915 -0.000014697 -0.000000972 15 6 0.000000912 0.000005480 -0.000007268 16 6 0.000001071 -0.000008608 -0.000001327 17 6 0.000001715 -0.000002374 0.000001968 18 6 -0.000001871 0.000002559 -0.000001252 19 6 0.000001682 -0.000008059 -0.000001352 20 6 -0.000010544 -0.000005084 -0.000008877 21 6 -0.000002746 0.000011387 0.000010630 22 6 0.000001136 0.000002019 -0.000002281 23 6 -0.000004430 -0.000000768 0.000012699 24 6 0.000005082 0.000000658 -0.000011141 25 6 -0.000000586 -0.000004109 0.000000855 26 6 -0.000002769 0.000002160 0.000006037 27 6 0.000001067 -0.000004578 -0.000005434 28 6 0.000000792 0.000007145 0.000005537 29 6 -0.000000571 -0.000000603 -0.000006017 30 6 -0.000005108 0.000011612 0.000003686 31 6 -0.000012734 0.000000396 -0.000005484 32 1 0.000000709 -0.000001069 0.000004890 33 1 0.000003092 0.000001387 -0.000002307 34 1 0.000005308 0.000001654 0.000001724 35 1 0.000004091 -0.000003888 -0.000000895 36 1 -0.000003870 -0.000004576 -0.000002347 37 1 0.000000944 0.000003985 -0.000000149 38 1 -0.000000445 0.000003047 0.000000333 39 1 -0.000000994 0.000003223 -0.000001442 40 1 -0.000002657 0.000000170 -0.000001879 41 1 -0.000001951 -0.000001906 0.000000986 42 1 -0.000004380 0.000001302 0.000000283 43 1 0.000000029 0.000002753 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014697 RMS 0.000005036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013343 RMS 0.000002988 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= -1.04D-08 DEPred=-1.33D-08 R= 7.84D-01 Trust test= 7.84D-01 RLast= 3.09D-03 DXMaxT set to 2.85D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00592 0.00750 0.01019 0.01166 Eigenvalues --- 0.01266 0.01533 0.01572 0.01686 0.01793 Eigenvalues --- 0.01809 0.01830 0.01999 0.02041 0.02047 Eigenvalues --- 0.02094 0.02119 0.02126 0.02168 0.02170 Eigenvalues --- 0.02173 0.02191 0.02203 0.02206 0.02213 Eigenvalues --- 0.02234 0.02268 0.02302 0.02336 0.02429 Eigenvalues --- 0.02461 0.02473 0.02525 0.03444 0.05067 Eigenvalues --- 0.05245 0.05512 0.06093 0.07097 0.07271 Eigenvalues --- 0.08279 0.08337 0.09396 0.12717 0.14586 Eigenvalues --- 0.15770 0.15953 0.15983 0.15999 0.16002 Eigenvalues --- 0.16003 0.16011 0.16017 0.16052 0.16142 Eigenvalues --- 0.16984 0.17553 0.20661 0.22058 0.22569 Eigenvalues --- 0.22957 0.23260 0.23619 0.23662 0.23917 Eigenvalues --- 0.23933 0.24162 0.24918 0.24931 0.24970 Eigenvalues --- 0.25003 0.25240 0.25557 0.26110 0.26239 Eigenvalues --- 0.26595 0.28242 0.31756 0.32872 0.34074 Eigenvalues --- 0.34394 0.34630 0.34848 0.34997 0.35048 Eigenvalues --- 0.35139 0.35175 0.35296 0.35449 0.35613 Eigenvalues --- 0.35743 0.36209 0.37054 0.37948 0.38933 Eigenvalues --- 0.40282 0.40971 0.41454 0.41974 0.42319 Eigenvalues --- 0.43798 0.44336 0.44398 0.45191 0.45719 Eigenvalues --- 0.46224 0.46633 0.46679 0.47767 0.49054 Eigenvalues --- 0.49735 0.50491 0.51059 0.51265 0.52302 Eigenvalues --- 0.53189 0.53788 0.54577 0.55619 0.56126 Eigenvalues --- 0.59223 0.69802 1.22452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.39729433D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83064 0.16936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024830 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38282 0.00000 0.00000 0.00001 0.00001 3.38283 R2 3.20527 0.00001 0.00000 0.00001 0.00001 3.20528 R3 2.54478 -0.00000 -0.00000 0.00001 0.00001 2.54479 R4 2.58142 0.00001 0.00001 -0.00001 -0.00000 2.58142 R5 1.82666 -0.00000 -0.00000 0.00001 0.00001 1.82666 R6 2.68130 -0.00000 0.00001 -0.00004 -0.00003 2.68127 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.49544 -0.00001 -0.00000 -0.00000 -0.00001 2.49543 R9 2.57327 -0.00000 0.00000 -0.00001 -0.00000 2.57327 R10 2.50335 -0.00000 -0.00000 0.00000 0.00000 2.50335 R11 2.55483 0.00001 0.00000 0.00001 0.00001 2.55484 R12 2.72430 -0.00001 -0.00000 -0.00000 -0.00001 2.72429 R13 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R14 2.54265 -0.00000 -0.00000 -0.00000 -0.00000 2.54264 R15 2.20827 -0.00000 0.00000 -0.00000 -0.00000 2.20827 R16 2.04309 -0.00000 -0.00000 0.00000 0.00000 2.04309 R17 2.04159 -0.00000 -0.00000 0.00000 0.00000 2.04159 R18 2.92827 -0.00000 -0.00000 0.00002 0.00002 2.92829 R19 2.05738 -0.00000 -0.00000 0.00000 0.00000 2.05739 R20 2.06646 -0.00000 -0.00000 0.00000 0.00000 2.06646 R21 2.95302 0.00000 -0.00001 0.00004 0.00003 2.95305 R22 2.78888 0.00000 0.00000 -0.00000 0.00000 2.78888 R23 2.63811 -0.00000 -0.00000 -0.00000 -0.00000 2.63811 R24 2.63557 -0.00000 0.00000 -0.00002 -0.00001 2.63556 R25 2.62422 0.00000 0.00000 -0.00000 -0.00000 2.62422 R26 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R27 2.64124 0.00000 0.00000 -0.00001 -0.00000 2.64124 R28 2.59617 -0.00000 0.00000 -0.00001 -0.00001 2.59617 R29 2.05638 -0.00000 -0.00000 0.00000 -0.00000 2.05638 R30 2.58221 -0.00001 -0.00000 0.00001 0.00000 2.58221 R31 2.61147 -0.00001 -0.00000 0.00000 0.00000 2.61147 R32 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05006 R33 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R34 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R35 2.76985 0.00000 0.00000 0.00000 0.00000 2.76986 R36 2.65058 -0.00000 -0.00000 0.00000 -0.00000 2.65058 R37 2.65147 0.00001 0.00000 0.00000 0.00000 2.65147 R38 2.61640 -0.00001 -0.00000 -0.00001 -0.00001 2.61640 R39 2.05144 -0.00000 -0.00000 0.00001 0.00000 2.05144 R40 2.65193 0.00000 0.00000 0.00000 0.00000 2.65193 R41 2.04961 -0.00000 -0.00000 0.00000 0.00000 2.04961 R42 2.65249 0.00000 0.00000 -0.00000 -0.00000 2.65249 R43 2.69307 -0.00000 -0.00000 0.00000 -0.00000 2.69307 R44 2.61570 -0.00001 -0.00000 -0.00000 -0.00000 2.61570 R45 2.04994 -0.00000 -0.00000 0.00000 0.00000 2.04995 R46 2.04950 -0.00000 -0.00000 0.00000 -0.00000 2.04950 A1 1.54817 -0.00000 -0.00000 -0.00000 -0.00000 1.54817 A2 1.88829 0.00000 -0.00000 0.00000 0.00000 1.88829 A3 1.78216 0.00000 0.00000 0.00001 0.00001 1.78217 A4 1.77383 -0.00001 -0.00000 -0.00000 -0.00001 1.77382 A5 1.91527 0.00000 0.00000 0.00001 0.00001 1.91528 A6 2.10125 -0.00001 -0.00001 0.00000 -0.00001 2.10124 A7 2.25780 0.00000 0.00001 -0.00001 -0.00001 2.25779 A8 1.95537 -0.00000 -0.00000 -0.00000 -0.00000 1.95537 A9 2.02328 0.00000 0.00000 -0.00000 -0.00000 2.02328 A10 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14613 A11 2.11374 -0.00000 -0.00000 -0.00000 -0.00000 2.11373 A12 1.93006 -0.00000 -0.00000 -0.00001 -0.00001 1.93005 A13 2.21755 -0.00000 -0.00000 0.00000 -0.00000 2.21755 A14 2.13557 0.00000 0.00000 0.00001 0.00001 2.13558 A15 1.94766 -0.00001 -0.00001 -0.00000 -0.00001 1.94765 A16 1.88040 0.00000 0.00000 0.00000 0.00000 1.88041 A17 1.91345 0.00000 0.00000 -0.00000 0.00000 1.91345 A18 1.92539 -0.00000 0.00000 -0.00002 -0.00002 1.92537 A19 1.88406 0.00000 -0.00000 0.00001 0.00001 1.88407 A20 1.91293 0.00000 -0.00000 0.00002 0.00002 1.91294 A21 1.81954 0.00000 -0.00000 -0.00000 -0.00001 1.81954 A22 1.93850 0.00000 0.00001 0.00001 0.00001 1.93852 A23 1.95629 -0.00000 -0.00001 0.00003 0.00002 1.95631 A24 1.89790 -0.00001 0.00001 -0.00006 -0.00005 1.89785 A25 1.94124 0.00000 0.00001 -0.00003 -0.00002 1.94122 A26 1.90847 0.00000 -0.00000 0.00004 0.00004 1.90851 A27 2.09070 0.00000 0.00001 -0.00003 -0.00002 2.09068 A28 2.11401 -0.00000 -0.00000 -0.00000 -0.00000 2.11400 A29 2.07165 0.00000 -0.00001 0.00003 0.00002 2.07167 A30 2.08266 -0.00000 0.00000 -0.00001 -0.00001 2.08264 A31 2.12319 -0.00000 -0.00000 -0.00002 -0.00002 2.12317 A32 2.07539 0.00000 -0.00000 0.00004 0.00004 2.07543 A33 2.06979 0.00000 -0.00000 0.00000 0.00000 2.06979 A34 2.08746 -0.00000 0.00000 -0.00001 -0.00001 2.08745 A35 2.12499 0.00000 -0.00000 0.00001 0.00001 2.12500 A36 2.04740 -0.00000 0.00000 -0.00001 -0.00001 2.04739 A37 2.07868 0.00000 -0.00000 0.00002 0.00002 2.07870 A38 2.15604 -0.00000 0.00000 -0.00000 -0.00000 2.15604 A39 2.13384 0.00000 -0.00001 0.00003 0.00002 2.13386 A40 2.06600 -0.00000 -0.00001 0.00003 0.00002 2.06602 A41 2.11177 -0.00000 -0.00000 0.00000 0.00000 2.11177 A42 2.10354 0.00000 0.00001 -0.00003 -0.00002 2.10352 A43 2.23420 -0.00001 -0.00001 -0.00003 -0.00003 2.23416 A44 2.04387 0.00001 0.00000 0.00002 0.00002 2.04389 A45 2.00495 0.00001 0.00000 0.00001 0.00001 2.00497 A46 1.96528 0.00000 0.00000 0.00000 0.00000 1.96528 A47 2.18493 -0.00000 -0.00000 -0.00001 -0.00001 2.18492 A48 2.13162 0.00000 0.00000 0.00001 0.00001 2.13163 A49 1.95049 -0.00000 0.00000 -0.00001 -0.00000 1.95048 A50 2.09956 0.00000 -0.00000 0.00000 -0.00000 2.09956 A51 2.23309 -0.00000 0.00000 0.00001 0.00001 2.23310 A52 2.00530 0.00000 -0.00000 0.00001 0.00001 2.00531 A53 2.09431 -0.00000 -0.00000 -0.00001 -0.00001 2.09431 A54 2.18355 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A55 2.12194 -0.00000 0.00000 -0.00000 0.00000 2.12195 A56 2.08575 0.00000 -0.00000 0.00000 0.00000 2.08575 A57 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A58 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A59 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A60 2.07330 0.00000 -0.00000 0.00000 0.00000 2.07330 A61 2.09166 0.00000 0.00000 0.00000 0.00000 2.09167 A62 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A63 2.08921 -0.00000 0.00000 -0.00000 -0.00000 2.08921 A64 2.09049 -0.00000 -0.00000 -0.00000 -0.00000 2.09048 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A67 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A68 2.08848 0.00000 -0.00000 0.00000 0.00000 2.08848 A69 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A70 2.10761 -0.00000 0.00000 -0.00000 0.00000 2.10761 A71 2.07324 -0.00000 -0.00000 -0.00000 -0.00000 2.07324 A72 2.10233 0.00000 0.00000 0.00000 0.00000 2.10233 A73 3.14039 -0.00000 0.00000 -0.00001 -0.00001 3.14037 A74 3.14149 0.00001 0.00006 0.00011 0.00017 3.14167 D1 -0.01366 0.00000 -0.00001 0.00003 0.00003 -0.01363 D2 3.07287 -0.00000 0.00000 -0.00001 -0.00001 3.07286 D3 0.00467 -0.00000 0.00001 -0.00004 -0.00003 0.00465 D4 3.13692 -0.00000 0.00003 0.00000 0.00003 3.13695 D5 -2.98100 -0.00000 0.00002 -0.00045 -0.00042 -2.98143 D6 -0.93996 -0.00001 0.00003 -0.00051 -0.00048 -0.94045 D7 1.20064 -0.00000 0.00002 -0.00043 -0.00041 1.20023 D8 0.00411 -0.00000 -0.00002 -0.00005 -0.00007 0.00404 D9 3.13578 -0.00000 0.00000 -0.00001 -0.00001 3.13577 D10 -0.01331 0.00000 0.00001 0.00004 0.00005 -0.01326 D11 3.13176 0.00000 0.00001 0.00001 0.00002 3.13178 D12 -0.01442 -0.00000 -0.00001 -0.00001 -0.00002 -0.01444 D13 -3.02622 -0.00000 -0.00002 0.00001 -0.00001 -3.02623 D14 0.00640 0.00000 0.00002 0.00004 0.00006 0.00646 D15 -3.12547 -0.00000 -0.00000 0.00000 -0.00000 -3.12547 D16 0.01847 -0.00000 -0.00000 -0.00002 -0.00002 0.01845 D17 -3.12641 0.00000 0.00000 0.00001 0.00001 -3.12640 D18 3.01517 -0.00000 0.00001 -0.00005 -0.00004 3.01513 D19 -0.12972 0.00000 0.00001 -0.00002 -0.00000 -0.12972 D20 1.71506 0.00000 0.00001 0.00010 0.00011 1.71517 D21 -0.40102 0.00000 0.00001 0.00013 0.00014 -0.40088 D22 -2.48172 0.00000 0.00001 0.00011 0.00012 -2.48161 D23 -1.26831 0.00000 -0.00000 0.00013 0.00013 -1.26818 D24 2.89880 0.00000 -0.00000 0.00016 0.00016 2.89895 D25 0.81809 -0.00000 -0.00000 0.00014 0.00014 0.81823 D26 0.01905 -0.00000 0.00000 -0.00002 -0.00002 0.01903 D27 -3.06940 0.00000 -0.00001 0.00002 0.00002 -3.06938 D28 -0.01582 -0.00000 0.00001 -0.00001 -0.00000 -0.01582 D29 3.13247 -0.00000 -0.00001 0.00001 -0.00000 3.13247 D30 1.18943 0.00000 0.00000 -0.00007 -0.00006 1.18936 D31 -0.87956 -0.00000 -0.00000 -0.00005 -0.00005 -0.87962 D32 -2.98214 -0.00000 -0.00001 -0.00005 -0.00005 -2.98220 D33 -3.00403 0.00000 0.00000 -0.00008 -0.00008 -3.00411 D34 1.21016 -0.00000 -0.00000 -0.00006 -0.00007 1.21009 D35 -0.89242 -0.00000 -0.00001 -0.00006 -0.00007 -0.89249 D36 -0.91427 0.00000 0.00000 -0.00007 -0.00007 -0.91434 D37 -2.98326 -0.00000 -0.00000 -0.00005 -0.00006 -2.98332 D38 1.19734 -0.00000 -0.00001 -0.00005 -0.00006 1.19729 D39 -0.09163 0.00000 -0.00001 0.00003 0.00002 -0.09162 D40 -3.10629 0.00000 -0.00000 0.00005 0.00004 -3.10625 D41 1.90085 -0.00000 -0.00001 -0.00001 -0.00001 1.90084 D42 -1.11380 0.00000 -0.00000 0.00001 0.00001 -1.11379 D43 -2.25963 -0.00000 0.00000 -0.00005 -0.00005 -2.25968 D44 1.00890 0.00000 0.00001 -0.00003 -0.00002 1.00888 D45 0.21241 -0.00000 -0.00000 0.00025 0.00024 0.21265 D46 -2.94951 -0.00000 0.00000 0.00020 0.00020 -2.94931 D47 -1.81691 0.00000 0.00000 0.00025 0.00025 -1.81666 D48 1.30436 -0.00000 0.00001 0.00020 0.00020 1.30456 D49 2.36994 0.00001 -0.00001 0.00031 0.00030 2.37024 D50 -0.79198 0.00001 -0.00000 0.00026 0.00026 -0.79172 D51 -3.03527 0.00000 -0.00000 0.00004 0.00004 -3.03523 D52 0.03857 0.00000 -0.00000 0.00005 0.00005 0.03861 D53 -0.01754 -0.00000 -0.00001 0.00002 0.00001 -0.01753 D54 3.05629 -0.00000 -0.00001 0.00003 0.00002 3.05631 D55 -0.00887 0.00000 0.00001 -0.00006 -0.00005 -0.00892 D56 3.06771 -0.00000 0.00000 -0.00010 -0.00010 3.06761 D57 -3.02488 0.00000 0.00001 -0.00003 -0.00002 -3.02490 D58 0.05170 -0.00000 0.00001 -0.00008 -0.00007 0.05163 D59 -3.13625 0.00000 0.00000 0.00001 0.00001 -3.13624 D60 -0.04155 0.00000 0.00000 0.00006 0.00006 -0.04150 D61 0.07123 0.00000 0.00000 0.00000 0.00001 0.07124 D62 -3.11726 0.00000 0.00000 0.00005 0.00005 -3.11721 D63 -3.12374 0.00000 0.00000 -0.00002 -0.00002 -3.12376 D64 0.06567 -0.00000 0.00000 -0.00008 -0.00007 0.06559 D65 0.06521 -0.00000 0.00001 -0.00007 -0.00006 0.06515 D66 -3.02857 -0.00000 0.00001 -0.00013 -0.00012 -3.02869 D67 -0.03050 -0.00000 -0.00001 0.00001 -0.00000 -0.03050 D68 3.06097 0.00000 -0.00001 0.00007 0.00006 3.06103 D69 3.04735 -0.00000 -0.00001 0.00002 0.00002 3.04737 D70 -0.02751 0.00000 -0.00000 0.00007 0.00007 -0.02744 D71 0.03826 -0.00000 -0.00000 -0.00003 -0.00003 0.03823 D72 3.11982 -0.00000 0.00000 -0.00008 -0.00007 3.11975 D73 -3.08339 -0.00000 -0.00001 0.00002 0.00001 -3.08337 D74 -0.00183 -0.00000 -0.00000 -0.00003 -0.00003 -0.00186 D75 0.00514 0.00000 -0.00001 0.00003 0.00002 0.00517 D76 3.13964 0.00000 0.00000 0.00002 0.00002 3.13967 D77 -3.12622 0.00000 -0.00003 -0.00001 -0.00004 -3.12626 D78 0.00828 -0.00000 -0.00002 -0.00002 -0.00004 0.00824 D79 -3.10379 -0.00000 -0.00025 -0.00004 -0.00029 -3.10407 D80 0.03592 -0.00000 -0.00024 -0.00004 -0.00028 0.03563 D81 0.04524 0.00000 -0.00026 -0.00003 -0.00029 0.04495 D82 -3.09825 0.00000 -0.00026 -0.00003 -0.00029 -3.09853 D83 3.14126 -0.00000 -0.00000 -0.00001 -0.00001 3.14125 D84 0.00391 -0.00000 -0.00003 -0.00001 -0.00003 0.00388 D85 0.00155 -0.00000 -0.00001 -0.00001 -0.00001 0.00154 D86 -3.13580 -0.00000 -0.00003 -0.00001 -0.00004 -3.13584 D87 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D88 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 D89 -0.00145 0.00000 0.00001 0.00001 0.00001 -0.00144 D90 3.14015 -0.00000 0.00001 -0.00000 0.00001 3.14016 D91 -0.00066 0.00000 0.00000 0.00000 0.00001 -0.00066 D92 -3.14062 -0.00000 -0.00001 0.00000 -0.00000 -3.14062 D93 3.13676 0.00000 0.00003 0.00000 0.00003 3.13679 D94 -0.00320 -0.00000 0.00002 0.00000 0.00002 -0.00318 D95 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D96 -3.14083 -0.00000 -0.00000 -0.00000 -0.00001 -3.14083 D97 3.13962 -0.00000 0.00001 0.00000 0.00001 3.13963 D98 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D99 0.00045 0.00000 -0.00000 -0.00000 -0.00000 0.00044 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 3.14092 0.00000 0.00001 0.00000 0.00001 3.14093 D102 -0.00058 0.00000 0.00001 0.00000 0.00001 -0.00057 D103 0.00046 -0.00000 -0.00000 -0.00000 -0.00001 0.00046 D104 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14113 D105 -3.14122 -0.00000 -0.00001 -0.00000 -0.00001 -3.14123 D106 0.00036 0.00000 -0.00000 0.00000 -0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001102 0.000006 NO RMS Displacement 0.000248 0.000004 NO Predicted change in Energy=-7.714577D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200246 5.351605 7.781203 2 9 0 0.040103 7.360642 1.084003 3 9 0 2.841926 10.170416 4.825625 4 8 0 2.578385 5.935123 5.057118 5 1 0 1.627184 5.763198 5.062541 6 7 0 4.923526 6.181060 1.628424 7 7 0 4.782364 8.222117 2.627109 8 7 0 4.643071 7.223270 3.542077 9 7 0 1.784946 7.730384 8.792180 10 7 0 0.050516 9.111454 16.070792 11 6 0 4.951211 7.536177 1.506462 12 6 0 4.716985 6.023573 2.923154 13 6 0 4.292199 7.527970 4.906759 14 6 0 2.775870 7.336250 5.162101 15 6 0 1.979890 8.100242 4.055431 16 6 0 1.297296 7.382541 3.071633 17 6 0 0.700054 8.067185 2.021401 18 6 0 0.721128 9.462704 1.946567 19 6 0 1.426225 10.135214 2.915061 20 6 0 2.058056 9.487869 3.939225 21 6 0 2.387889 7.853517 6.488722 22 6 0 2.104471 7.133036 7.633410 23 6 0 1.821174 5.506350 9.427206 24 6 0 1.636505 6.843553 9.793125 25 6 0 1.297603 7.309649 11.140830 26 6 0 1.178640 6.418950 12.217802 27 6 0 0.858144 6.876689 13.484570 28 6 0 0.649430 8.247654 13.699651 29 6 0 0.767351 9.147157 12.628581 30 6 0 1.088086 8.678580 11.366247 31 6 0 0.320286 8.723001 15.002207 32 1 0 5.109539 8.038744 0.562399 33 1 0 4.617801 5.090014 3.457774 34 1 0 1.273230 6.299617 3.071835 35 1 0 0.150635 9.959423 1.164286 36 1 0 2.329829 8.930918 6.601545 37 1 0 1.740275 4.628233 10.053344 38 1 0 1.340888 5.355564 12.071658 39 1 0 0.768516 6.182895 14.313417 40 1 0 0.606115 10.206581 12.797046 41 1 0 1.181928 9.365586 10.532306 42 1 0 4.580755 8.559624 5.101031 43 1 0 4.834727 6.861669 5.583148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318124 0.000000 3 F 5.689300 5.453877 0.000000 4 O 2.811427 4.925507 4.249794 0.000000 5 H 2.808724 4.571589 4.577696 0.966629 0.000000 6 N 6.779449 5.053278 5.519975 4.161263 4.778456 7 N 6.439864 5.060864 3.520603 3.999100 4.683244 8 N 5.238388 5.219991 3.684738 2.866635 3.679565 9 N 2.617850 7.911838 4.775408 4.219384 4.219587 10 N 9.352812 15.088715 11.634739 11.737982 11.613711 11 C 7.191143 4.932369 4.733408 4.560793 5.180571 12 C 5.512364 5.200332 4.932702 3.022455 3.767180 13 C 4.168364 5.720296 3.015361 2.344552 3.200156 14 C 3.336144 4.910794 2.854834 1.418865 1.950355 15 C 4.635185 3.624799 2.371061 2.459535 2.569134 16 C 5.207693 2.351954 3.637941 2.770984 2.587433 17 C 6.542192 1.346645 4.107903 4.158052 3.926381 18 C 7.289163 2.372019 3.645218 5.056555 4.921034 19 C 6.867413 3.601716 2.378172 4.853519 4.875098 20 C 5.647096 4.092618 1.366026 3.760642 3.914162 21 C 2.822283 5.913207 2.887917 2.401253 2.642366 22 C 1.790115 6.870819 4.201568 2.880429 2.951885 23 C 1.696163 8.730387 6.630988 4.455882 4.376517 24 C 2.567400 8.869312 6.098944 4.913466 4.852389 25 C 3.991967 10.135270 7.102868 6.367204 6.280584 26 C 4.676143 11.231408 8.454839 7.312235 7.199233 27 C 6.054380 12.436939 9.474247 8.652614 8.530055 28 C 6.769059 12.661463 9.340899 9.152161 9.040364 29 C 6.321114 11.704607 8.138614 8.421643 8.332793 30 C 5.015795 10.419202 6.934065 7.039365 6.966116 31 C 8.188007 13.987527 10.583784 10.572420 10.453007 32 H 8.233823 5.141116 5.278371 5.570858 6.128311 33 H 4.960347 5.634347 5.552948 2.726046 3.460094 34 H 4.892467 2.568629 4.529865 2.403670 2.091875 35 H 8.319644 2.602368 4.548953 6.102712 5.914803 36 H 3.770923 6.176721 2.225419 3.379618 3.591196 37 H 2.428470 9.529204 7.697953 5.231890 5.119477 38 H 4.375674 11.244597 8.828415 7.146402 7.026795 39 H 6.738747 13.301694 10.498454 9.434834 9.300116 40 H 7.160358 12.067109 8.279113 9.057687 8.978240 41 H 4.971678 9.725944 5.997462 6.610284 6.564584 42 H 4.810564 6.179934 2.386216 3.301426 4.067562 43 H 3.748630 6.593914 3.936103 2.495250 3.430161 6 7 8 9 10 6 N 0.000000 7 N 2.276667 0.000000 8 N 2.197026 1.361714 0.000000 9 N 7.973111 6.872730 5.999135 0.000000 10 N 15.521451 14.279844 13.476851 7.608797 0.000000 11 C 1.360876 1.324716 2.082448 7.946360 15.447266 12 C 1.320525 2.219349 1.351961 6.779051 14.288853 13 C 3.600031 2.432880 1.441635 4.628584 12.047196 14 C 4.293456 3.352158 2.474607 3.783484 11.383253 15 C 4.270669 3.147827 2.850464 4.755165 12.211222 16 C 4.083620 3.612227 3.382438 5.751822 13.172765 17 C 4.642156 4.129907 4.309528 6.865412 14.103113 18 C 5.341399 4.300677 4.789817 7.141083 14.144499 19 C 5.433404 3.873825 4.384138 6.360222 13.267024 20 C 4.948303 3.278053 3.459543 5.168609 12.302310 21 C 5.731411 4.558666 3.763745 2.384244 9.942926 22 C 6.701730 5.781025 4.815769 1.342263 8.906306 23 C 8.420263 7.898440 6.748752 2.313202 7.763327 24 C 8.826423 7.946613 6.946886 1.345510 6.860600 25 C 10.242407 9.244437 8.303052 2.435299 5.395021 26 C 11.234576 10.402867 9.376429 3.717842 4.834023 27 C 12.553064 11.623000 10.644198 4.858629 3.512120 28 C 12.971246 11.818756 10.962428 5.063618 2.593677 29 C 12.127448 10.816907 10.064150 4.214347 3.516240 30 C 10.759805 9.498872 8.716276 2.830284 4.837012 31 C 14.370433 13.164500 12.339782 6.457162 1.168566 32 H 2.149884 2.098499 3.124272 8.881290 16.347926 33 H 2.151829 3.244557 2.135070 6.591852 14.004296 34 H 3.927104 4.025892 3.525632 5.918724 13.355686 35 H 6.105075 5.158584 5.772556 8.113221 14.930941 36 H 6.246672 4.723713 4.198511 2.556767 9.741381 37 H 9.139127 8.793138 7.586635 3.349011 7.691829 38 H 11.071489 10.452770 9.335228 4.073320 5.636031 39 H 13.348152 12.523546 11.494186 5.823393 3.490035 40 H 12.632616 11.171695 10.528609 4.853879 3.496485 41 H 10.169556 8.761438 8.089025 2.462834 5.658578 42 H 4.223039 2.504965 2.054279 4.704122 11.881214 43 H 4.013846 3.254494 2.081696 4.511510 11.744824 11 12 13 14 15 11 C 0.000000 12 C 2.085629 0.000000 13 C 3.463580 2.525538 0.000000 14 C 4.258612 3.240977 1.549584 0.000000 15 C 3.955270 3.617498 2.529630 1.562685 0.000000 16 C 3.977997 3.682813 3.515434 2.560932 1.396025 17 C 4.315028 4.596220 4.638917 3.835006 2.403404 18 C 4.668919 5.361736 5.025782 4.368458 2.808575 19 C 4.600508 5.266380 4.356419 3.834701 2.397520 20 C 4.254149 4.483709 3.125495 2.576848 1.394677 21 C 5.611973 4.635371 2.496995 1.475811 2.479565 22 C 6.768009 5.499331 3.518061 2.568938 3.708496 23 C 8.755314 7.138343 5.534199 4.738260 5.967364 24 C 8.951860 7.573522 5.603366 4.794507 5.883733 25 C 10.306368 8.993129 6.919459 6.158830 7.161944 26 C 11.411104 9.953225 8.023436 7.292154 8.372159 27 C 12.675299 11.276611 9.262599 8.552915 9.574135 28 C 12.949339 11.731344 9.544771 8.845460 9.736675 29 C 11.991726 10.933970 8.641346 7.941150 8.721536 30 C 10.651018 9.565761 7.301728 6.568249 7.387680 31 C 14.317442 13.134739 10.914314 10.236242 11.089365 32 H 1.081155 3.128606 4.449989 5.205456 4.690390 33 H 3.146822 1.080365 2.854681 3.367939 4.046880 34 H 4.184139 3.457998 3.740317 2.775201 2.170041 35 H 5.388389 6.279815 6.088565 5.454853 3.893770 36 H 5.897187 5.261342 2.948128 2.194064 2.700959 37 H 9.582038 7.851585 6.434915 5.685954 6.934495 38 H 11.375978 9.774426 8.047693 7.329685 8.497146 39 H 13.540473 12.056280 10.134633 9.439613 10.505709 40 H 12.389036 11.484361 9.111465 8.440321 9.096140 41 H 9.950884 9.031327 6.685611 5.958016 6.647386 42 H 3.755743 3.345633 1.088722 2.181280 2.840565 43 H 4.133751 2.791386 1.093524 2.154391 3.466710 16 17 18 19 20 16 C 0.000000 17 C 1.388678 0.000000 18 C 2.434096 1.397682 0.000000 19 C 2.760135 2.367002 1.373831 0.000000 20 C 2.400808 2.746008 2.399728 1.366447 0.000000 21 C 3.617694 4.780314 5.098897 4.347643 3.046282 22 C 4.639352 5.860006 6.299299 5.633463 4.381140 23 C 6.647394 7.915854 8.533628 7.999400 6.784287 24 C 6.751594 7.923000 8.322641 7.628042 6.437256 25 C 8.069526 9.170329 9.460574 8.698485 7.562146 26 C 9.197553 10.339842 10.722501 10.020624 8.872794 27 C 10.434461 11.525906 11.825048 11.074982 9.968533 28 C 10.682832 11.679754 11.815941 10.976050 9.939229 29 C 9.732932 10.662230 10.686774 9.785850 8.791298 30 C 8.397862 9.372861 9.459380 8.582462 7.533687 31 C 12.045329 13.002909 13.082720 12.219515 11.224724 32 H 4.610863 4.644680 4.816818 4.847371 4.776449 33 H 4.053460 5.125959 6.048820 5.994559 5.111283 34 H 1.083191 2.134535 3.402376 3.841847 3.396067 35 H 3.404868 2.148737 1.088189 2.173303 3.400133 36 H 3.990473 4.937603 4.953740 3.982085 2.733497 37 H 7.518426 8.798896 9.493714 9.021117 7.816617 38 H 9.225561 10.429345 10.943956 10.329357 9.150232 39 H 11.317970 12.435791 12.794466 12.082050 10.964015 40 H 10.150694 10.986372 10.876556 9.916214 9.004758 41 H 7.720583 8.622850 8.598644 7.659923 6.652162 42 H 4.035477 4.978600 5.065858 4.148736 2.928385 43 H 4.369488 5.588813 6.075508 5.427032 4.160446 21 22 23 24 25 21 C 0.000000 22 C 1.381929 0.000000 23 C 3.803294 2.438047 0.000000 24 C 3.536055 2.228714 1.398611 0.000000 25 C 4.809015 3.603363 2.542149 1.465745 0.000000 26 C 6.028484 4.731145 3.005514 2.503794 1.402628 27 C 7.227461 5.987914 4.389471 3.772758 2.423570 28 C 7.427993 6.337097 5.209752 4.266938 2.801347 29 C 6.480549 5.549442 4.961333 3.755240 2.423016 30 C 5.114730 4.166031 3.789504 2.478467 1.403097 31 C 8.803999 7.746643 6.609095 5.692037 4.226457 32 H 6.524032 7.736274 9.788318 9.934624 11.267904 33 H 4.668630 5.284572 6.605193 7.218013 8.659091 34 H 3.915634 4.710999 6.428083 6.753042 8.132001 35 H 6.147339 7.324992 9.533961 9.293725 10.385966 36 H 1.084847 2.085164 4.468865 3.876077 4.929413 37 H 4.850607 3.501822 1.081518 2.232963 2.927213 38 H 6.205252 4.841541 2.691939 2.737373 2.164893 39 H 8.163283 6.878229 5.043893 4.650044 3.408051 40 H 6.964666 6.193132 5.909684 4.625495 3.407847 41 H 4.482328 3.773455 4.064921 2.667148 2.147221 42 H 2.689412 3.818386 5.971060 5.799074 6.987181 43 H 2.791208 3.425129 5.069041 5.287047 6.603012 26 27 28 29 30 26 C 0.000000 27 C 1.384537 0.000000 28 C 2.412487 1.403341 0.000000 29 C 2.789446 2.428165 1.403638 0.000000 30 C 2.416459 2.790516 2.413067 1.384169 0.000000 31 C 3.714610 2.449771 1.425111 2.452320 3.716409 32 H 12.406616 13.653104 13.875288 12.871517 11.545761 33 H 9.504315 10.856513 11.428679 10.741978 9.374467 34 H 9.147234 10.436970 10.822867 9.984778 8.630817 35 H 11.652123 12.719796 12.661530 11.509570 10.324698 36 H 6.259198 7.332240 7.326233 6.230029 4.930312 37 H 2.864783 4.196072 5.252209 5.291417 4.307479 38 H 1.085575 2.131474 3.390082 3.874956 3.406457 39 H 2.148377 1.084606 2.157340 3.409621 3.875097 40 H 3.874204 3.409456 2.157306 1.084785 2.148085 41 H 3.394639 3.874959 3.400794 2.148012 1.084546 42 H 8.173451 9.325976 9.459858 8.458798 7.173968 43 H 7.588255 8.845672 9.236627 8.450156 7.126199 31 32 33 34 35 31 C 0.000000 32 H 15.228697 0.000000 33 H 12.842942 4.161731 0.000000 34 H 12.211251 4.902968 3.577463 0.000000 35 H 13.894084 5.351823 6.994770 4.277048 0.000000 36 H 8.640174 6.707760 5.465405 4.527582 5.947311 37 H 6.578353 10.633041 7.210752 7.193964 10.486367 38 H 4.579233 12.404243 9.219961 9.049455 11.898865 39 H 2.669733 14.538884 11.569632 11.253511 13.694655 40 H 2.673096 13.216162 11.379582 10.501863 11.644297 41 H 4.597321 10.797485 8.951801 8.066419 9.443305 42 H 10.780147 4.598925 3.839252 4.490544 6.089611 43 H 10.609590 5.164199 2.775434 4.393956 7.145848 36 37 38 39 40 36 H 0.000000 37 H 5.547575 0.000000 38 H 6.609334 2.182226 0.000000 39 H 8.334404 4.637835 2.457147 0.000000 40 H 6.556122 6.319192 4.959682 4.302999 0.000000 41 H 4.117948 4.794128 4.298273 4.959559 2.483522 42 H 2.730580 6.931779 8.327808 10.249393 8.816965 43 H 3.404913 5.877629 7.521704 9.654657 9.006105 41 42 43 41 H 0.000000 42 H 6.457581 0.000000 43 H 6.641288 1.783252 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): 0.3457825 0.0570059 0.0542775 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 2809.8826679224 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= 0.000158 -0.000047 -0.000006 Rot= 1.000000 0.000000 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1744 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3229 1146. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539468 A.U. after 8 cycles NFock= 8 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 0.000000524 -0.000004409 -0.000005204 2 9 0.000002525 -0.000000893 0.000002229 3 9 0.000005829 0.000005397 0.000007292 4 8 -0.000003927 -0.000004947 -0.000000114 5 1 0.000005651 -0.000001228 0.000002906 6 7 0.000003717 -0.000001201 0.000008820 7 7 0.000002852 0.000003925 0.000002626 8 7 -0.000003624 0.000002584 0.000005079 9 7 -0.000001881 -0.000000305 0.000001366 10 7 -0.000004234 0.000002359 -0.000001268 11 6 -0.000000199 -0.000004475 0.000000861 12 6 0.000001666 -0.000006732 -0.000009232 13 6 0.000008917 0.000002013 -0.000001513 14 6 0.000001810 0.000000673 -0.000004651 15 6 0.000002167 -0.000003409 0.000000533 16 6 0.000000482 -0.000005079 0.000000117 17 6 -0.000000152 -0.000006561 -0.000003816 18 6 -0.000001457 0.000002731 -0.000002042 19 6 0.000002711 -0.000004693 0.000002664 20 6 -0.000010077 -0.000002910 -0.000014703 21 6 -0.000003512 0.000007783 0.000008135 22 6 0.000003799 0.000003416 -0.000001505 23 6 -0.000000709 -0.000000685 0.000010090 24 6 0.000001574 0.000000178 -0.000007299 25 6 -0.000001003 -0.000003150 0.000000756 26 6 -0.000001079 0.000000487 0.000003628 27 6 -0.000000611 -0.000003624 -0.000001982 28 6 -0.000004341 0.000005321 0.000004014 29 6 -0.000001613 0.000001512 -0.000005638 30 6 -0.000003747 0.000009726 0.000002278 31 6 -0.000000455 0.000000402 -0.000003761 32 1 0.000000678 -0.000001641 0.000004676 33 1 0.000002874 0.000002875 -0.000002011 34 1 0.000003841 0.000001084 0.000001576 35 1 0.000002412 -0.000004624 -0.000000368 36 1 -0.000002759 -0.000004225 -0.000002147 37 1 0.000000797 0.000004373 -0.000000592 38 1 -0.000000424 0.000004283 0.000001014 39 1 -0.000001141 0.000003659 -0.000001984 40 1 -0.000002769 -0.000000732 -0.000001970 41 1 -0.000002025 -0.000001880 0.000001185 42 1 -0.000002539 -0.000000861 0.000000044 43 1 -0.000000548 0.000003482 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014703 RMS 0.000003954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011955 RMS 0.000002079 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= -9.86D-09 DEPred=-7.71D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.25D-03 DXMaxT set to 2.85D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00133 0.00459 0.00613 0.01017 0.01157 Eigenvalues --- 0.01277 0.01533 0.01573 0.01685 0.01796 Eigenvalues --- 0.01814 0.01829 0.01999 0.02041 0.02047 Eigenvalues --- 0.02095 0.02119 0.02127 0.02167 0.02171 Eigenvalues --- 0.02173 0.02188 0.02205 0.02206 0.02213 Eigenvalues --- 0.02246 0.02268 0.02304 0.02331 0.02452 Eigenvalues --- 0.02465 0.02474 0.02947 0.03530 0.05121 Eigenvalues --- 0.05476 0.05686 0.06295 0.07123 0.07371 Eigenvalues --- 0.08300 0.08402 0.09372 0.12710 0.14649 Eigenvalues --- 0.15771 0.15879 0.15983 0.15999 0.16002 Eigenvalues --- 0.16004 0.16011 0.16020 0.16064 0.16078 Eigenvalues --- 0.16977 0.17661 0.20828 0.22056 0.22588 Eigenvalues --- 0.22940 0.23143 0.23608 0.23665 0.23900 Eigenvalues --- 0.24003 0.24336 0.24920 0.24943 0.24954 Eigenvalues --- 0.25006 0.25377 0.25746 0.26128 0.26374 Eigenvalues --- 0.26449 0.28365 0.31475 0.33080 0.34083 Eigenvalues --- 0.34328 0.34597 0.34851 0.35004 0.35055 Eigenvalues --- 0.35140 0.35183 0.35303 0.35445 0.35613 Eigenvalues --- 0.35791 0.36213 0.36825 0.37956 0.38938 Eigenvalues --- 0.40571 0.41183 0.41455 0.42072 0.42328 Eigenvalues --- 0.43811 0.44371 0.44508 0.45177 0.45735 Eigenvalues --- 0.46154 0.46618 0.46699 0.48222 0.49128 Eigenvalues --- 0.49584 0.50535 0.51024 0.51206 0.51997 Eigenvalues --- 0.53150 0.53805 0.54692 0.55712 0.57831 Eigenvalues --- 0.59529 0.68375 1.22476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.38115498D-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: 1.74667 -0.50830 -0.23838 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029863 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38283 0.00000 0.00000 0.00001 0.00001 3.38284 R2 3.20528 0.00001 0.00001 0.00001 0.00002 3.20530 R3 2.54479 -0.00000 0.00001 -0.00001 0.00000 2.54479 R4 2.58142 0.00001 -0.00001 0.00002 0.00001 2.58143 R5 1.82666 -0.00000 0.00001 -0.00001 0.00000 1.82667 R6 2.68127 0.00000 -0.00004 0.00002 -0.00002 2.68125 R7 2.57168 -0.00000 -0.00000 -0.00000 -0.00001 2.57168 R8 2.49543 -0.00001 -0.00000 -0.00001 -0.00001 2.49542 R9 2.57327 -0.00000 -0.00001 -0.00000 -0.00001 2.57326 R10 2.50335 -0.00000 0.00000 -0.00000 0.00000 2.50335 R11 2.55484 0.00001 0.00000 0.00001 0.00001 2.55485 R12 2.72429 -0.00000 -0.00000 -0.00001 -0.00001 2.72429 R13 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R14 2.54264 -0.00000 -0.00000 -0.00000 -0.00000 2.54264 R15 2.20827 0.00000 -0.00000 0.00000 -0.00000 2.20827 R16 2.04309 -0.00000 0.00000 -0.00001 -0.00000 2.04308 R17 2.04159 -0.00000 0.00000 -0.00001 -0.00001 2.04159 R18 2.92829 0.00000 0.00002 0.00000 0.00002 2.92831 R19 2.05739 -0.00000 0.00000 -0.00001 -0.00000 2.05739 R20 2.06646 -0.00000 0.00000 -0.00001 -0.00000 2.06646 R21 2.95305 -0.00000 0.00003 -0.00002 0.00002 2.95307 R22 2.78888 0.00000 -0.00000 0.00001 0.00001 2.78889 R23 2.63811 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R24 2.63556 0.00000 -0.00001 0.00001 -0.00000 2.63555 R25 2.62422 0.00000 -0.00000 0.00000 0.00000 2.62422 R26 2.04693 -0.00000 -0.00000 -0.00000 -0.00001 2.04693 R27 2.64124 0.00000 -0.00001 0.00001 0.00000 2.64124 R28 2.59617 -0.00000 -0.00001 0.00000 -0.00001 2.59616 R29 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 R30 2.58221 -0.00001 0.00001 -0.00001 -0.00001 2.58221 R31 2.61147 -0.00000 0.00000 -0.00001 -0.00000 2.61146 R32 2.05006 -0.00000 0.00000 -0.00001 -0.00001 2.05005 R33 2.64299 -0.00000 -0.00000 -0.00000 -0.00001 2.64299 R34 2.04377 -0.00000 0.00000 -0.00001 -0.00000 2.04377 R35 2.76986 0.00000 0.00000 0.00000 0.00000 2.76986 R36 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R37 2.65147 0.00000 -0.00000 0.00001 0.00001 2.65148 R38 2.61640 -0.00000 -0.00000 -0.00000 -0.00001 2.61639 R39 2.05144 -0.00000 0.00001 -0.00001 -0.00000 2.05144 R40 2.65193 0.00000 0.00000 0.00000 0.00000 2.65193 R41 2.04961 -0.00000 0.00000 -0.00001 -0.00000 2.04961 R42 2.65249 0.00000 -0.00000 0.00000 -0.00000 2.65249 R43 2.69307 -0.00000 0.00000 -0.00001 -0.00000 2.69307 R44 2.61570 -0.00000 0.00000 -0.00001 -0.00001 2.61569 R45 2.04995 -0.00000 0.00000 -0.00001 -0.00000 2.04995 R46 2.04950 -0.00000 0.00000 -0.00001 -0.00000 2.04949 A1 1.54817 -0.00000 -0.00000 -0.00001 -0.00001 1.54816 A2 1.88829 0.00000 0.00000 0.00001 0.00001 1.88830 A3 1.78217 -0.00000 0.00001 -0.00001 0.00000 1.78217 A4 1.77382 -0.00000 -0.00000 -0.00000 -0.00001 1.77382 A5 1.91528 -0.00000 0.00001 -0.00001 0.00000 1.91528 A6 2.10124 -0.00001 0.00000 -0.00002 -0.00001 2.10123 A7 2.25779 0.00001 -0.00001 0.00003 0.00001 2.25781 A8 1.95537 -0.00000 -0.00000 -0.00000 -0.00001 1.95536 A9 2.02328 0.00000 -0.00000 0.00001 0.00001 2.02329 A10 2.14613 -0.00000 0.00000 0.00000 0.00000 2.14613 A11 2.11373 -0.00000 0.00000 -0.00001 -0.00001 2.11373 A12 1.93005 0.00000 -0.00001 0.00001 -0.00000 1.93005 A13 2.21755 -0.00000 0.00000 -0.00001 -0.00001 2.21754 A14 2.13558 0.00000 0.00001 0.00000 0.00001 2.13559 A15 1.94765 -0.00000 0.00000 -0.00000 -0.00000 1.94765 A16 1.88041 0.00000 0.00000 0.00000 0.00000 1.88041 A17 1.91345 0.00000 -0.00000 0.00001 0.00001 1.91346 A18 1.92537 -0.00000 -0.00002 -0.00000 -0.00002 1.92535 A19 1.88407 0.00000 0.00001 -0.00000 0.00001 1.88407 A20 1.91294 -0.00000 0.00001 -0.00000 0.00001 1.91295 A21 1.81954 0.00000 0.00000 0.00000 0.00000 1.81954 A22 1.93852 0.00000 0.00000 0.00002 0.00002 1.93853 A23 1.95631 -0.00000 0.00003 -0.00003 -0.00000 1.95631 A24 1.89785 -0.00000 -0.00005 0.00001 -0.00004 1.89781 A25 1.94122 0.00000 -0.00003 0.00001 -0.00001 1.94121 A26 1.90851 0.00000 0.00003 -0.00001 0.00003 1.90854 A27 2.09068 0.00000 -0.00003 0.00001 -0.00002 2.09067 A28 2.11400 -0.00000 -0.00000 -0.00000 -0.00000 2.11400 A29 2.07167 -0.00000 0.00002 -0.00001 0.00001 2.07168 A30 2.08264 -0.00000 -0.00001 0.00000 -0.00001 2.08264 A31 2.12317 -0.00000 -0.00002 -0.00001 -0.00002 2.12315 A32 2.07543 0.00000 0.00003 0.00000 0.00003 2.07546 A33 2.06979 0.00000 0.00000 0.00000 0.00000 2.06980 A34 2.08745 -0.00000 -0.00001 0.00000 -0.00001 2.08744 A35 2.12500 -0.00000 0.00001 -0.00000 0.00001 2.12500 A36 2.04739 -0.00000 -0.00001 0.00000 -0.00001 2.04738 A37 2.07870 0.00000 0.00002 -0.00001 0.00001 2.07871 A38 2.15604 0.00000 -0.00000 0.00000 0.00000 2.15604 A39 2.13386 0.00000 0.00002 -0.00001 0.00002 2.13388 A40 2.06602 -0.00000 0.00002 -0.00001 0.00001 2.06603 A41 2.11177 -0.00000 0.00000 -0.00000 0.00000 2.11177 A42 2.10352 0.00000 -0.00003 0.00001 -0.00001 2.10351 A43 2.23416 -0.00001 -0.00002 -0.00002 -0.00004 2.23412 A44 2.04389 0.00000 0.00001 0.00001 0.00002 2.04391 A45 2.00497 0.00000 0.00001 0.00002 0.00002 2.00499 A46 1.96528 0.00000 0.00000 0.00000 0.00000 1.96529 A47 2.18492 -0.00000 -0.00001 -0.00001 -0.00001 2.18491 A48 2.13163 0.00000 0.00000 0.00000 0.00001 2.13164 A49 1.95048 -0.00000 -0.00001 0.00000 -0.00000 1.95048 A50 2.09956 0.00000 0.00000 0.00000 0.00001 2.09957 A51 2.23310 -0.00000 0.00000 -0.00000 -0.00000 2.23310 A52 2.00531 0.00000 0.00001 0.00000 0.00001 2.00532 A53 2.09431 0.00000 -0.00000 0.00000 -0.00000 2.09431 A54 2.18355 -0.00000 -0.00000 -0.00001 -0.00001 2.18354 A55 2.12195 -0.00000 -0.00000 0.00000 -0.00000 2.12195 A56 2.08575 0.00000 0.00000 0.00000 0.00000 2.08575 A57 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A58 2.10854 0.00000 0.00000 0.00000 0.00000 2.10855 A59 2.10134 -0.00000 -0.00001 0.00000 -0.00000 2.10133 A60 2.07330 -0.00000 0.00000 -0.00000 0.00000 2.07330 A61 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A62 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A63 2.08921 0.00000 -0.00000 0.00000 -0.00000 2.08921 A64 2.09048 -0.00000 -0.00000 -0.00000 -0.00000 2.09048 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.09797 0.00000 0.00000 0.00000 0.00000 2.09798 A67 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A68 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A69 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10212 A70 2.10761 -0.00000 -0.00000 0.00000 -0.00000 2.10761 A71 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A72 2.10233 0.00000 -0.00000 0.00000 0.00000 2.10234 A73 3.14037 0.00000 -0.00001 0.00001 -0.00000 3.14037 A74 3.14167 -0.00000 0.00005 -0.00006 -0.00002 3.14165 D1 -0.01363 -0.00000 0.00003 -0.00010 -0.00007 -0.01370 D2 3.07286 -0.00000 -0.00001 -0.00005 -0.00006 3.07280 D3 0.00465 0.00000 -0.00003 0.00009 0.00005 0.00470 D4 3.13695 0.00000 -0.00002 0.00003 0.00001 3.13697 D5 -2.98143 -0.00000 -0.00035 0.00001 -0.00034 -2.98177 D6 -0.94045 -0.00000 -0.00040 0.00003 -0.00038 -0.94082 D7 1.20023 -0.00000 -0.00034 0.00001 -0.00033 1.19990 D8 0.00404 0.00000 -0.00003 0.00010 0.00007 0.00411 D9 3.13577 0.00000 -0.00001 0.00002 0.00001 3.13578 D10 -0.01326 -0.00000 0.00002 -0.00008 -0.00005 -0.01331 D11 3.13178 -0.00000 0.00000 -0.00002 -0.00001 3.13177 D12 -0.01444 0.00000 -0.00000 0.00002 0.00002 -0.01442 D13 -3.02623 -0.00000 0.00002 -0.00002 0.00000 -3.02623 D14 0.00646 -0.00000 0.00002 -0.00007 -0.00005 0.00641 D15 -3.12547 -0.00000 0.00000 0.00000 0.00000 -3.12547 D16 0.01845 0.00000 -0.00001 0.00004 0.00003 0.01848 D17 -3.12640 -0.00000 0.00001 -0.00002 -0.00001 -3.12641 D18 3.01513 0.00000 -0.00004 0.00008 0.00004 3.01516 D19 -0.12972 0.00000 -0.00002 0.00002 -0.00000 -0.12972 D20 1.71517 0.00000 0.00007 0.00004 0.00011 1.71529 D21 -0.40088 0.00000 0.00009 0.00005 0.00014 -0.40074 D22 -2.48161 0.00000 0.00008 0.00005 0.00012 -2.48148 D23 -1.26818 -0.00000 0.00010 0.00000 0.00010 -1.26808 D24 2.89895 0.00000 0.00012 0.00001 0.00013 2.89908 D25 0.81823 -0.00000 0.00011 0.00000 0.00011 0.81834 D26 0.01903 0.00000 -0.00002 0.00008 0.00006 0.01910 D27 -3.06938 0.00000 0.00002 0.00004 0.00006 -3.06932 D28 -0.01582 -0.00000 -0.00001 -0.00001 -0.00002 -0.01585 D29 3.13247 -0.00000 0.00001 -0.00003 -0.00002 3.13244 D30 1.18936 0.00000 -0.00006 0.00002 -0.00003 1.18933 D31 -0.87962 -0.00000 -0.00003 -0.00000 -0.00003 -0.87965 D32 -2.98220 -0.00000 -0.00003 -0.00001 -0.00004 -2.98224 D33 -3.00411 0.00000 -0.00006 0.00002 -0.00004 -3.00415 D34 1.21009 -0.00000 -0.00004 -0.00000 -0.00005 1.21005 D35 -0.89249 -0.00000 -0.00004 -0.00001 -0.00005 -0.89254 D36 -0.91434 0.00000 -0.00006 0.00001 -0.00004 -0.91438 D37 -2.98332 -0.00000 -0.00004 -0.00001 -0.00004 -2.98336 D38 1.19729 -0.00000 -0.00003 -0.00002 -0.00005 1.19724 D39 -0.09162 -0.00000 0.00003 -0.00001 0.00002 -0.09160 D40 -3.10625 0.00000 0.00004 -0.00000 0.00003 -3.10621 D41 1.90084 -0.00000 0.00000 0.00001 0.00001 1.90084 D42 -1.11379 0.00000 0.00001 0.00001 0.00002 -1.11377 D43 -2.25968 0.00000 -0.00004 0.00003 -0.00001 -2.25969 D44 1.00888 0.00000 -0.00003 0.00003 0.00000 1.00888 D45 0.21265 0.00000 0.00019 0.00002 0.00021 0.21286 D46 -2.94931 0.00000 0.00014 0.00003 0.00018 -2.94914 D47 -1.81666 0.00000 0.00018 0.00003 0.00022 -1.81644 D48 1.30456 0.00000 0.00014 0.00004 0.00018 1.30475 D49 2.37024 0.00000 0.00023 0.00002 0.00025 2.37050 D50 -0.79172 0.00000 0.00019 0.00003 0.00022 -0.79150 D51 -3.03523 0.00000 0.00003 0.00000 0.00003 -3.03520 D52 0.03861 0.00000 0.00004 -0.00001 0.00003 0.03864 D53 -0.01753 -0.00000 0.00002 -0.00000 0.00002 -0.01751 D54 3.05631 -0.00000 0.00003 -0.00001 0.00001 3.05632 D55 -0.00892 -0.00000 -0.00005 -0.00002 -0.00007 -0.00899 D56 3.06761 -0.00000 -0.00008 0.00001 -0.00007 3.06754 D57 -3.02490 -0.00000 -0.00003 -0.00002 -0.00005 -3.02496 D58 0.05163 -0.00000 -0.00006 0.00001 -0.00005 0.05158 D59 -3.13624 0.00000 0.00001 0.00001 0.00002 -3.13622 D60 -0.04150 0.00000 0.00004 -0.00001 0.00003 -0.04147 D61 0.07124 0.00000 0.00000 0.00002 0.00002 0.07126 D62 -3.11721 0.00000 0.00004 0.00000 0.00004 -3.11717 D63 -3.12376 -0.00000 -0.00002 -0.00001 -0.00003 -3.12379 D64 0.06559 -0.00000 -0.00006 -0.00001 -0.00007 0.06552 D65 0.06515 -0.00000 -0.00005 0.00001 -0.00004 0.06510 D66 -3.02869 -0.00000 -0.00010 0.00001 -0.00009 -3.02877 D67 -0.03050 -0.00000 0.00001 -0.00000 0.00001 -0.03049 D68 3.06103 0.00000 0.00005 -0.00000 0.00005 3.06108 D69 3.04737 0.00000 0.00002 0.00002 0.00004 3.04741 D70 -0.02744 0.00000 0.00005 -0.00001 0.00004 -0.02740 D71 0.03823 -0.00000 -0.00002 -0.00005 -0.00007 0.03816 D72 3.11975 -0.00000 -0.00006 -0.00001 -0.00007 3.11969 D73 -3.08337 -0.00000 0.00002 -0.00006 -0.00004 -3.08341 D74 -0.00186 -0.00000 -0.00002 -0.00001 -0.00003 -0.00189 D75 0.00517 -0.00000 0.00003 -0.00006 -0.00003 0.00514 D76 3.13967 -0.00000 0.00001 -0.00004 -0.00003 3.13964 D77 -3.12626 0.00000 0.00002 -0.00000 0.00002 -3.12624 D78 0.00824 0.00000 -0.00000 0.00002 0.00002 0.00826 D79 -3.10407 0.00000 0.00013 0.00001 0.00014 -3.10393 D80 0.03563 0.00000 0.00013 0.00001 0.00014 0.03577 D81 0.04495 0.00000 0.00016 -0.00001 0.00014 0.04509 D82 -3.09853 0.00000 0.00015 -0.00002 0.00013 -3.09840 D83 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D84 0.00388 0.00000 0.00001 -0.00000 0.00001 0.00389 D85 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D86 -3.13584 0.00000 0.00002 0.00000 0.00002 -3.13582 D87 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D88 0.00040 0.00000 -0.00000 0.00000 0.00000 0.00040 D89 -0.00144 -0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D90 3.14016 -0.00000 -0.00001 -0.00000 -0.00001 3.14015 D91 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D93 3.13679 -0.00000 -0.00001 -0.00000 -0.00002 3.13677 D94 -0.00318 -0.00000 -0.00001 -0.00000 -0.00001 -0.00319 D95 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00034 D96 -3.14083 0.00000 0.00000 0.00001 0.00001 -3.14083 D97 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 D98 -0.00085 0.00000 -0.00000 0.00000 -0.00000 -0.00085 D99 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D100 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D101 3.14093 -0.00000 -0.00000 -0.00000 -0.00001 3.14092 D102 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 -3.14113 0.00000 0.00001 0.00000 0.00001 -3.14113 D105 -3.14123 -0.00000 0.00000 -0.00000 0.00000 -3.14123 D106 0.00036 0.00000 0.00001 -0.00000 0.00000 0.00037 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001438 0.000006 NO RMS Displacement 0.000299 0.000004 NO Predicted change in Energy=-3.536910D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200233 5.351667 7.781171 2 9 0 0.040319 7.360794 1.083669 3 9 0 2.841856 10.170476 4.825595 4 8 0 2.578080 5.935183 5.057100 5 1 0 1.626877 5.763265 5.062760 6 7 0 4.923532 6.180910 1.628624 7 7 0 4.782495 8.221997 2.627272 8 7 0 4.642960 7.223177 3.542228 9 7 0 1.784724 7.730415 8.792160 10 7 0 0.050715 9.111308 16.070907 11 6 0 4.951362 7.536020 1.506650 12 6 0 4.716788 6.023459 2.923319 13 6 0 4.291984 7.527949 4.906863 14 6 0 2.775614 7.336294 5.162082 15 6 0 1.979803 8.100330 4.055307 16 6 0 1.297278 7.382645 3.071455 17 6 0 0.700229 8.067306 2.021121 18 6 0 0.721460 9.462819 1.946218 19 6 0 1.426477 10.135294 2.914789 20 6 0 2.058091 9.487946 3.939081 21 6 0 2.387562 7.853591 6.488675 22 6 0 2.104265 7.133096 7.633380 23 6 0 1.821317 5.506392 9.427222 24 6 0 1.636491 6.843575 9.793125 25 6 0 1.297635 7.309640 11.140856 26 6 0 1.179055 6.418956 12.217882 27 6 0 0.858604 6.876660 13.484669 28 6 0 0.649550 8.247580 13.699723 29 6 0 0.767088 9.147068 12.628599 30 6 0 1.087781 8.678527 11.366244 31 6 0 0.320458 8.722890 15.002302 32 1 0 5.109867 8.038562 0.562605 33 1 0 4.617429 5.089914 3.457924 34 1 0 1.273142 6.299726 3.071717 35 1 0 0.151177 9.959564 1.163802 36 1 0 2.329369 8.930984 6.601456 37 1 0 1.740578 4.628281 10.053383 38 1 0 1.341586 5.355610 12.071761 39 1 0 0.769276 6.182878 14.313557 40 1 0 0.605591 10.206456 12.797039 41 1 0 1.181334 9.365520 10.532262 42 1 0 4.580535 8.559608 5.101110 43 1 0 4.834433 6.861668 5.583333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318357 0.000000 3 F 5.689290 5.453891 0.000000 4 O 2.811374 4.925520 4.249809 0.000000 5 H 2.808542 4.571917 4.577765 0.966631 0.000000 6 N 6.779221 5.053204 5.520021 4.161247 4.778666 7 N 6.439685 5.060890 3.520692 3.999128 4.683470 8 N 5.238139 5.219938 3.684777 2.866617 3.679690 9 N 2.617859 7.912041 4.775465 4.219353 4.219362 10 N 9.352810 15.089125 11.634833 11.737942 11.613483 11 C 7.190948 4.932338 4.733474 4.560795 5.180809 12 C 5.512085 5.200206 4.932724 3.022397 3.767288 13 C 4.168125 5.720262 3.015364 2.344555 3.200188 14 C 3.336081 4.910793 2.854855 1.418856 1.950354 15 C 4.635277 3.624796 2.371072 2.459549 2.569317 16 C 5.207843 2.351959 3.637957 2.770991 2.587726 17 C 6.542391 1.346646 4.107915 4.158057 3.926684 18 C 7.289377 2.372014 3.645227 5.056564 4.921313 19 C 6.867566 3.601706 2.378175 4.853516 4.875303 20 C 5.647182 4.092622 1.366031 3.760648 3.914313 21 C 2.822280 5.913246 2.887935 2.401248 2.642222 22 C 1.790123 6.870985 4.201592 2.880402 2.951682 23 C 1.696172 8.730729 6.630999 4.455841 4.376336 24 C 2.567402 8.869606 6.098978 4.913421 4.852166 25 C 3.991969 10.135604 7.102923 6.367162 6.280360 26 C 4.676142 11.231850 8.454863 7.312188 7.199044 27 C 6.054375 12.437393 9.474284 8.652565 8.529855 28 C 6.769060 12.661846 9.340978 9.152122 9.040139 29 C 6.321117 11.704886 8.138728 8.421608 8.332543 30 C 5.015804 10.419450 6.934174 7.039334 6.965866 31 C 8.188005 13.987928 10.583871 10.572380 10.452780 32 H 8.233655 5.141127 5.278448 5.570873 6.128588 33 H 4.960022 5.634174 5.552953 2.725947 3.460101 34 H 4.892573 2.568667 4.529863 2.403644 2.092169 35 H 8.319911 2.602367 4.548953 6.102726 5.915107 36 H 3.770930 6.176667 2.225458 3.379603 3.591034 37 H 2.428481 9.529600 7.697955 5.231849 5.119320 38 H 4.375666 11.245098 8.828401 7.146348 7.026640 39 H 6.738739 13.302210 10.498473 9.434782 9.299935 40 H 7.160362 12.067326 8.279257 9.057657 8.977976 41 H 4.971687 9.726086 5.997611 6.610258 6.564313 42 H 4.810349 6.179850 2.386170 3.301419 4.067567 43 H 3.748280 6.593908 3.936081 2.495280 3.430145 6 7 8 9 10 6 N 0.000000 7 N 2.276669 0.000000 8 N 2.197025 1.361711 0.000000 9 N 7.973038 6.872709 5.999049 0.000000 10 N 15.521312 14.279774 13.476704 7.608798 0.000000 11 C 1.360873 1.324717 2.082442 7.946323 15.447184 12 C 1.320519 2.219353 1.351969 6.778937 14.288671 13 C 3.600031 2.432867 1.441631 4.628485 12.047044 14 C 4.293459 3.352208 2.474612 3.783472 11.383243 15 C 4.270656 3.147883 2.850448 4.755278 12.211392 16 C 4.083583 3.612277 3.382403 5.751958 13.173001 17 C 4.642072 4.129920 4.309461 6.865609 14.103485 18 C 5.341274 4.300637 4.789720 7.141336 14.144975 19 C 5.433302 3.873787 4.384048 6.360446 13.267431 20 C 4.948278 3.278086 3.459512 5.168754 12.302545 21 C 5.731413 4.558712 3.763747 2.384247 9.942932 22 C 6.701643 5.780981 4.815663 1.342262 8.906304 23 C 8.420026 7.898253 6.748494 2.313205 7.763311 24 C 8.826259 7.946499 6.946702 1.345507 6.860601 25 C 10.242251 9.244336 8.302880 2.435298 5.395019 26 C 11.234329 10.402669 9.376160 3.717839 4.834017 27 C 12.552828 11.622819 10.643944 4.858624 3.512117 28 C 12.971101 11.818674 10.962273 5.063620 2.593674 29 C 12.127389 10.816921 10.064088 4.214351 3.516242 30 C 10.759754 9.498892 8.716224 2.830292 4.837010 31 C 14.370290 13.164423 12.339630 6.457162 1.168566 32 H 2.149881 2.098492 3.124261 8.881278 16.347881 33 H 2.151816 3.244561 2.135081 6.591702 14.004065 34 H 3.927084 4.025943 3.525595 5.918788 13.355833 35 H 6.104888 5.158487 5.772421 8.113534 14.931558 36 H 6.246731 4.723837 4.198594 2.556793 9.741421 37 H 9.138842 8.792905 7.586333 3.349010 7.691799 38 H 11.071160 10.452483 9.334871 4.073310 5.636025 39 H 13.347860 12.523306 11.493875 5.823386 3.490031 40 H 12.632622 11.171785 10.528620 4.853884 3.496491 41 H 10.169590 8.761557 8.089071 2.462845 5.658579 42 H 4.223033 2.504924 2.054278 4.704039 11.881082 43 H 4.013863 3.254457 2.081696 4.511321 11.744533 11 12 13 14 15 11 C 0.000000 12 C 2.085622 0.000000 13 C 3.463567 2.525548 0.000000 14 C 4.258633 3.240949 1.549595 0.000000 15 C 3.955283 3.617440 2.529613 1.562695 0.000000 16 C 3.977999 3.682714 3.515409 2.560928 1.396022 17 C 4.314983 4.596087 4.638870 3.835001 2.403396 18 C 4.668817 5.361583 5.025713 4.368460 2.808570 19 C 4.600423 5.266251 4.356344 3.834697 2.397506 20 C 4.254146 4.483649 3.125454 2.576854 1.394674 21 C 5.611996 4.635346 2.496996 1.475814 2.479601 22 C 6.767950 5.499204 3.517942 2.568913 3.708590 23 C 8.755115 7.138057 5.533943 4.738211 5.967504 24 C 8.951734 7.573312 5.603175 4.794469 5.883864 25 C 10.306255 8.992929 6.919280 6.158804 7.162091 26 C 11.410900 9.952932 8.023165 7.292107 8.372326 27 C 12.675108 11.276331 9.262344 8.552873 9.574305 28 C 12.949245 11.731155 9.544609 8.845445 9.736838 29 C 11.991721 10.933870 8.641275 7.941156 8.721678 30 C 10.651018 9.565670 7.301667 6.568256 7.387815 31 C 14.317352 13.134552 10.914155 10.236229 11.089532 32 H 1.081153 3.128597 4.449970 5.205487 4.690424 33 H 3.146811 1.080362 2.854708 3.367886 4.046793 34 H 4.184157 3.457896 3.740281 2.775162 2.170022 35 H 5.388218 6.279620 6.088476 5.454857 3.893768 36 H 5.897273 5.261384 2.948221 2.194076 2.700936 37 H 9.581792 7.851252 6.434626 5.685900 6.934643 38 H 11.375687 9.774047 8.047339 7.329612 8.497314 39 H 13.540226 12.055943 10.134326 9.439558 10.505888 40 H 12.389102 11.484326 9.111463 8.440344 9.096269 41 H 9.950973 9.031324 6.685650 5.958047 6.647496 42 H 3.755714 3.345652 1.088721 2.181274 2.840501 43 H 4.133736 2.791435 1.093523 2.154404 3.466707 16 17 18 19 20 16 C 0.000000 17 C 1.388678 0.000000 18 C 2.434101 1.397683 0.000000 19 C 2.760130 2.366993 1.373828 0.000000 20 C 2.400813 2.746011 2.399734 1.366445 0.000000 21 C 3.617721 4.780355 5.098963 4.347702 3.046324 22 C 4.639469 5.860164 6.299491 5.633622 4.381244 23 C 6.647610 7.916151 8.533957 7.999651 6.784432 24 C 6.751779 7.923266 8.322961 7.628305 6.437412 25 C 8.069731 9.170633 9.460948 8.698799 7.562332 26 C 9.197815 10.340225 10.722946 10.020974 8.872989 27 C 10.434725 11.526302 11.825518 11.075357 9.968742 28 C 10.683059 11.680103 11.816381 10.976424 9.939447 29 C 9.733103 10.662501 10.687144 9.786189 8.791507 30 C 8.398019 9.373105 9.459715 8.582772 7.533883 31 C 12.045562 13.003272 13.083182 12.219908 11.224951 32 H 4.610899 4.644674 4.816742 4.847310 4.776467 33 H 4.053317 5.125789 6.048647 5.994417 5.111204 34 H 1.083188 2.134553 3.402390 3.841839 3.396058 35 H 3.404878 2.148743 1.088188 2.173299 3.400136 36 H 3.990423 4.937560 4.953733 3.982096 2.733503 37 H 7.518668 8.799230 9.494077 9.021385 7.816767 38 H 9.225852 10.429765 10.944421 10.329701 9.150413 39 H 11.318263 12.436229 12.794975 12.082442 10.964226 40 H 10.150829 10.986597 10.876891 9.916541 9.004967 41 H 7.720679 8.623012 8.598902 7.660193 6.652347 42 H 4.035409 4.978500 5.065728 4.148598 2.928284 43 H 4.369487 5.588788 6.075454 5.426962 4.160405 21 22 23 24 25 21 C 0.000000 22 C 1.381927 0.000000 23 C 3.803293 2.438051 0.000000 24 C 3.536048 2.228707 1.398608 0.000000 25 C 4.809014 3.603360 2.542142 1.465748 0.000000 26 C 6.028473 4.731137 3.005504 2.503795 1.402628 27 C 7.227450 5.987905 4.389456 3.772757 2.423567 28 C 7.427996 6.337096 5.209742 4.266941 2.801347 29 C 6.480562 5.549444 4.961324 3.755243 2.423015 30 C 5.114746 4.166037 3.789501 2.478474 1.403100 31 C 8.804002 7.746640 6.609081 5.692038 4.226455 32 H 6.524067 7.736237 9.788150 9.934527 11.267822 33 H 4.668583 5.284413 6.604863 7.217762 8.658848 34 H 3.915613 4.711056 6.428244 6.753157 8.132129 35 H 6.147423 7.325225 9.534370 9.294125 10.386437 36 H 1.084842 2.085172 4.468881 3.876095 4.929440 37 H 4.850604 3.501825 1.081516 2.232957 2.927197 38 H 6.205226 4.841524 2.691926 2.737369 2.164890 39 H 8.163266 6.878217 5.043876 4.650041 3.408047 40 H 6.964687 6.193137 5.909675 4.625497 3.407846 41 H 4.482356 3.773465 4.064918 2.667152 2.147220 42 H 2.689411 3.818278 5.970818 5.798895 6.987016 43 H 2.791188 3.424935 5.068641 5.286730 6.602702 26 27 28 29 30 26 C 0.000000 27 C 1.384533 0.000000 28 C 2.412487 1.403343 0.000000 29 C 2.789445 2.428165 1.403638 0.000000 30 C 2.416460 2.790515 2.413066 1.384166 0.000000 31 C 3.714606 2.449771 1.425109 2.452320 3.716406 32 H 12.406445 13.652947 13.875228 12.871546 11.545793 33 H 9.503979 10.856188 11.428445 10.741829 9.374330 34 H 9.147426 10.437157 10.823008 9.984860 8.630888 35 H 11.652687 12.720397 12.662092 11.510042 10.325120 36 H 6.259213 7.332258 7.326269 6.230077 4.930362 37 H 2.864765 4.196047 5.252186 5.291395 4.307464 38 H 1.085574 2.131472 3.390083 3.874954 3.406457 39 H 2.148373 1.084605 2.157341 3.409620 3.875095 40 H 3.874202 3.409456 2.157306 1.084784 2.148081 41 H 3.394637 3.874956 3.400793 2.148010 1.084544 42 H 8.173182 9.325725 9.459712 8.458758 7.173937 43 H 7.587820 8.845255 9.236329 8.449977 7.126039 31 32 33 34 35 31 C 0.000000 32 H 15.228644 0.000000 33 H 12.842707 4.161718 0.000000 34 H 12.211396 4.903025 3.577297 0.000000 35 H 13.894679 5.351663 6.994562 4.277073 0.000000 36 H 8.640211 6.707854 5.465422 4.527493 5.947317 37 H 6.578326 10.632826 7.210371 7.194157 10.486822 38 H 4.579230 12.403985 9.219541 9.049687 11.899455 39 H 2.669732 14.538671 11.569252 11.253732 13.695308 40 H 2.673098 13.216264 11.379495 10.501907 11.644726 41 H 4.597319 10.797604 8.951749 8.066428 9.443631 42 H 10.780006 4.598880 3.839296 4.490474 6.089457 43 H 10.609293 5.164170 2.775530 4.393949 7.145775 36 37 38 39 40 36 H 0.000000 37 H 5.547588 0.000000 38 H 6.609331 2.182213 0.000000 39 H 8.334415 4.637810 2.457144 0.000000 40 H 6.556179 6.319168 4.959680 4.302999 0.000000 41 H 4.118014 4.794113 4.298269 4.959555 2.483519 42 H 2.730698 6.931501 8.327447 10.249084 8.817008 43 H 3.404995 5.877185 7.521163 9.654173 9.006013 41 42 43 41 H 0.000000 42 H 6.457669 0.000000 43 H 6.641258 1.783256 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): 0.3457948 0.0570053 0.0542766 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 2809.8833434301 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.000285 0.000178 -0.000121 Rot= 1.000000 -0.000003 0.000001 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2479 1693. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2796 1238. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539469 A.U. after 8 cycles NFock= 8 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 0.000003683 -0.000002810 0.000002727 2 9 0.000003577 -0.000001408 0.000002179 3 9 0.000004147 0.000002888 0.000005320 4 8 -0.000005019 -0.000008369 -0.000000774 5 1 0.000006423 0.000000072 -0.000001061 6 7 -0.000004736 -0.000001004 0.000003473 7 7 -0.000002252 0.000001137 -0.000000962 8 7 -0.000003656 -0.000001203 0.000004924 9 7 0.000000484 -0.000000221 -0.000000307 10 7 -0.000003810 0.000002809 -0.000000351 11 6 0.000009015 0.000000337 -0.000000055 12 6 0.000007215 -0.000002948 -0.000002072 13 6 0.000003786 -0.000000546 0.000000657 14 6 0.000004209 0.000011194 -0.000005728 15 6 0.000004036 -0.000008750 0.000006085 16 6 0.000001382 -0.000001079 -0.000000272 17 6 -0.000002116 -0.000006675 -0.000005632 18 6 -0.000000260 0.000000021 -0.000002330 19 6 0.000003101 -0.000001934 0.000003398 20 6 -0.000008766 -0.000001424 -0.000012321 21 6 -0.000003602 0.000003561 0.000003321 22 6 -0.000000414 0.000002940 -0.000001307 23 6 -0.000002438 -0.000000564 0.000003706 24 6 0.000001159 0.000000657 -0.000000987 25 6 -0.000000880 -0.000000845 0.000000400 26 6 -0.000000485 -0.000000368 0.000000056 27 6 -0.000001464 -0.000000528 0.000001499 28 6 -0.000003149 0.000002985 0.000002103 29 6 -0.000002250 0.000002986 -0.000003284 30 6 -0.000002491 0.000004671 -0.000000110 31 6 -0.000001842 0.000000318 -0.000003460 32 1 0.000000968 -0.000001254 0.000002620 33 1 0.000002599 0.000002025 0.000000259 34 1 0.000002193 -0.000000482 0.000001145 35 1 0.000000661 -0.000004811 -0.000000410 36 1 -0.000001289 -0.000001964 -0.000001215 37 1 0.000000301 0.000002917 -0.000000104 38 1 -0.000000540 0.000003707 0.000001214 39 1 -0.000001203 0.000003264 -0.000001401 40 1 -0.000002836 -0.000000401 -0.000001732 41 1 -0.000002042 -0.000000612 0.000000189 42 1 -0.000001024 -0.000001315 -0.000000442 43 1 -0.000000374 0.000003026 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012321 RMS 0.000003353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008454 RMS 0.000001625 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.99D-09 DEPred=-3.54D-09 R= 8.47D-01 Trust test= 8.47D-01 RLast= 9.60D-04 DXMaxT set to 2.85D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00111 0.00361 0.00613 0.01018 0.01163 Eigenvalues --- 0.01381 0.01532 0.01594 0.01674 0.01797 Eigenvalues --- 0.01813 0.01831 0.02002 0.02041 0.02047 Eigenvalues --- 0.02093 0.02119 0.02127 0.02169 0.02173 Eigenvalues --- 0.02185 0.02194 0.02205 0.02212 0.02226 Eigenvalues --- 0.02246 0.02275 0.02302 0.02335 0.02454 Eigenvalues --- 0.02464 0.02476 0.03342 0.03853 0.05122 Eigenvalues --- 0.05519 0.05889 0.06440 0.07187 0.07372 Eigenvalues --- 0.08301 0.08405 0.09345 0.12736 0.14709 Eigenvalues --- 0.15779 0.15815 0.15983 0.15999 0.16002 Eigenvalues --- 0.16005 0.16012 0.16020 0.16024 0.16100 Eigenvalues --- 0.17008 0.17635 0.20934 0.22055 0.22594 Eigenvalues --- 0.22939 0.23351 0.23588 0.23714 0.23904 Eigenvalues --- 0.23998 0.24340 0.24801 0.24924 0.24956 Eigenvalues --- 0.25001 0.25073 0.25887 0.26102 0.26143 Eigenvalues --- 0.26461 0.28419 0.32230 0.33366 0.34095 Eigenvalues --- 0.34313 0.34725 0.34855 0.35009 0.35058 Eigenvalues --- 0.35140 0.35192 0.35310 0.35439 0.35612 Eigenvalues --- 0.35830 0.36211 0.37094 0.37926 0.39990 Eigenvalues --- 0.40573 0.41079 0.41452 0.41748 0.42288 Eigenvalues --- 0.43826 0.44409 0.44456 0.45183 0.45333 Eigenvalues --- 0.46057 0.46552 0.46674 0.47458 0.48962 Eigenvalues --- 0.49341 0.50965 0.51128 0.51600 0.52061 Eigenvalues --- 0.53150 0.54108 0.54627 0.55161 0.56333 Eigenvalues --- 0.58963 0.66051 1.22494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.76442455D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51364 -0.51364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025117 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38284 0.00000 0.00001 0.00001 0.00002 3.38286 R2 3.20530 0.00000 0.00001 0.00000 0.00001 3.20531 R3 2.54479 -0.00000 0.00000 -0.00000 -0.00000 2.54479 R4 2.58143 0.00001 0.00001 0.00001 0.00002 2.58144 R5 1.82667 -0.00001 0.00000 -0.00000 -0.00000 1.82666 R6 2.68125 0.00001 -0.00001 0.00001 0.00000 2.68125 R7 2.57168 0.00000 -0.00000 0.00000 -0.00000 2.57167 R8 2.49542 -0.00000 -0.00001 -0.00000 -0.00001 2.49541 R9 2.57326 0.00000 -0.00000 0.00000 -0.00000 2.57326 R10 2.50335 -0.00000 0.00000 -0.00000 0.00000 2.50335 R11 2.55485 0.00000 0.00001 0.00000 0.00001 2.55486 R12 2.72429 -0.00000 -0.00000 -0.00000 -0.00000 2.72428 R13 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R14 2.54264 0.00000 -0.00000 0.00000 -0.00000 2.54264 R15 2.20827 0.00000 -0.00000 0.00000 0.00000 2.20827 R16 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R17 2.04159 -0.00000 -0.00000 -0.00000 -0.00001 2.04158 R18 2.92831 -0.00000 0.00001 -0.00001 0.00001 2.92831 R19 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R20 2.06646 -0.00000 -0.00000 -0.00000 -0.00000 2.06646 R21 2.95307 -0.00001 0.00001 -0.00002 -0.00001 2.95306 R22 2.78889 0.00001 0.00000 0.00001 0.00001 2.78890 R23 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R24 2.63555 0.00000 -0.00000 0.00000 0.00000 2.63555 R25 2.62422 0.00000 0.00000 0.00000 0.00000 2.62422 R26 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R27 2.64124 0.00000 0.00000 0.00000 0.00000 2.64124 R28 2.59616 0.00000 -0.00000 0.00000 -0.00000 2.59616 R29 2.05638 -0.00000 -0.00000 -0.00000 -0.00000 2.05637 R30 2.58221 -0.00000 -0.00000 -0.00000 -0.00001 2.58220 R31 2.61146 0.00000 -0.00000 0.00000 0.00000 2.61147 R32 2.05005 -0.00000 -0.00000 -0.00000 -0.00001 2.05005 R33 2.64299 -0.00000 -0.00000 -0.00000 -0.00001 2.64298 R34 2.04377 -0.00000 -0.00000 -0.00000 -0.00001 2.04376 R35 2.76986 0.00000 0.00000 0.00000 0.00000 2.76987 R36 2.65058 0.00000 -0.00000 0.00000 0.00000 2.65058 R37 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R38 2.61639 -0.00000 -0.00000 0.00000 -0.00000 2.61638 R39 2.05144 -0.00000 -0.00000 -0.00000 -0.00000 2.05143 R40 2.65193 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R42 2.65249 0.00000 -0.00000 0.00000 0.00000 2.65249 R43 2.69307 -0.00000 -0.00000 -0.00000 -0.00000 2.69306 R44 2.61569 -0.00000 -0.00000 -0.00000 -0.00000 2.61569 R45 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R46 2.04949 -0.00000 -0.00000 -0.00000 -0.00000 2.04949 A1 1.54816 0.00000 -0.00000 0.00000 0.00000 1.54816 A2 1.88830 -0.00000 0.00001 -0.00000 0.00000 1.88830 A3 1.78217 0.00000 0.00000 0.00000 0.00000 1.78218 A4 1.77382 0.00000 -0.00000 0.00000 0.00000 1.77382 A5 1.91528 -0.00000 0.00000 -0.00000 -0.00000 1.91528 A6 2.10123 -0.00000 -0.00001 -0.00000 -0.00001 2.10122 A7 2.25781 0.00000 0.00001 0.00001 0.00002 2.25782 A8 1.95536 0.00000 -0.00000 0.00001 0.00000 1.95536 A9 2.02329 0.00000 0.00000 -0.00000 0.00000 2.02329 A10 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A11 2.11373 -0.00000 -0.00000 0.00000 -0.00000 2.11372 A12 1.93005 0.00000 -0.00000 0.00000 0.00000 1.93005 A13 2.21754 -0.00000 -0.00000 -0.00000 -0.00001 2.21754 A14 2.13559 0.00000 0.00001 -0.00000 0.00000 2.13560 A15 1.94765 -0.00000 -0.00000 -0.00000 -0.00000 1.94765 A16 1.88041 0.00000 0.00000 -0.00000 -0.00000 1.88041 A17 1.91346 0.00000 0.00000 0.00001 0.00001 1.91347 A18 1.92535 0.00000 -0.00001 -0.00000 -0.00001 1.92533 A19 1.88407 0.00000 0.00000 0.00000 0.00000 1.88407 A20 1.91295 -0.00000 0.00000 -0.00000 0.00000 1.91295 A21 1.81954 -0.00000 0.00000 -0.00000 -0.00000 1.81954 A22 1.93853 -0.00000 0.00001 -0.00002 -0.00001 1.93853 A23 1.95631 0.00000 -0.00000 0.00001 0.00001 1.95632 A24 1.89781 0.00000 -0.00002 0.00001 -0.00001 1.89780 A25 1.94121 0.00000 -0.00001 0.00001 -0.00000 1.94121 A26 1.90854 -0.00000 0.00001 -0.00001 0.00001 1.90854 A27 2.09067 0.00000 -0.00001 0.00001 -0.00000 2.09067 A28 2.11400 -0.00000 -0.00000 0.00000 0.00000 2.11400 A29 2.07168 -0.00000 0.00001 -0.00001 0.00000 2.07168 A30 2.08264 0.00000 -0.00000 0.00000 -0.00000 2.08263 A31 2.12315 -0.00000 -0.00001 -0.00000 -0.00001 2.12313 A32 2.07546 0.00000 0.00002 -0.00000 0.00001 2.07547 A33 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A34 2.08744 0.00000 -0.00001 0.00000 -0.00000 2.08744 A35 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A36 2.04738 0.00000 -0.00000 0.00000 -0.00000 2.04737 A37 2.07871 -0.00000 0.00001 -0.00001 -0.00000 2.07871 A38 2.15604 0.00000 0.00000 0.00000 0.00000 2.15605 A39 2.13388 -0.00000 0.00001 -0.00001 0.00000 2.13388 A40 2.06603 -0.00000 0.00001 -0.00001 -0.00000 2.06603 A41 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A42 2.10351 0.00000 -0.00001 0.00001 0.00000 2.10351 A43 2.23412 0.00001 -0.00002 0.00003 0.00001 2.23413 A44 2.04391 -0.00000 0.00001 -0.00001 -0.00000 2.04391 A45 2.00499 -0.00000 0.00001 -0.00001 -0.00000 2.00499 A46 1.96529 -0.00000 0.00000 -0.00001 -0.00001 1.96528 A47 2.18491 0.00001 -0.00001 0.00002 0.00001 2.18492 A48 2.13164 -0.00000 0.00000 -0.00001 -0.00001 2.13163 A49 1.95048 -0.00000 -0.00000 -0.00000 -0.00000 1.95047 A50 2.09957 0.00000 0.00000 0.00001 0.00001 2.09957 A51 2.23310 -0.00000 -0.00000 -0.00000 -0.00000 2.23309 A52 2.00532 0.00000 0.00001 0.00000 0.00001 2.00533 A53 2.09431 0.00000 -0.00000 0.00000 0.00000 2.09431 A54 2.18354 -0.00000 -0.00001 -0.00000 -0.00001 2.18353 A55 2.12195 0.00000 -0.00000 -0.00000 -0.00000 2.12194 A56 2.08575 -0.00000 0.00000 -0.00000 0.00000 2.08575 A57 2.07549 -0.00000 -0.00000 0.00000 -0.00000 2.07549 A58 2.10855 0.00000 0.00000 -0.00000 0.00000 2.10855 A59 2.10133 0.00000 -0.00000 -0.00000 -0.00000 2.10133 A60 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A61 2.09167 -0.00000 0.00000 -0.00000 0.00000 2.09167 A62 2.10231 0.00000 -0.00000 0.00000 0.00000 2.10231 A63 2.08921 0.00000 -0.00000 0.00000 -0.00000 2.08921 A64 2.09048 -0.00000 -0.00000 0.00000 -0.00000 2.09048 A65 2.09473 -0.00000 -0.00000 -0.00000 -0.00000 2.09473 A66 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A67 2.09258 0.00000 0.00000 0.00000 0.00000 2.09259 A68 2.08848 -0.00000 -0.00000 -0.00000 -0.00000 2.08848 A69 2.10212 -0.00000 -0.00000 0.00000 -0.00000 2.10212 A70 2.10761 0.00000 -0.00000 -0.00000 -0.00000 2.10761 A71 2.07324 -0.00000 -0.00000 -0.00000 -0.00000 2.07324 A72 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A73 3.14037 0.00000 -0.00000 0.00000 0.00000 3.14037 A74 3.14165 -0.00000 -0.00001 0.00004 0.00003 3.14168 D1 -0.01370 0.00000 -0.00003 0.00009 0.00005 -0.01364 D2 3.07280 0.00000 -0.00003 0.00005 0.00002 3.07282 D3 0.00470 -0.00000 0.00003 -0.00009 -0.00006 0.00463 D4 3.13697 -0.00000 0.00001 -0.00006 -0.00005 3.13691 D5 -2.98177 0.00000 -0.00018 0.00011 -0.00006 -2.98183 D6 -0.94082 0.00000 -0.00019 0.00011 -0.00008 -0.94091 D7 1.19990 0.00000 -0.00017 0.00010 -0.00007 1.19983 D8 0.00411 -0.00000 0.00003 -0.00012 -0.00009 0.00402 D9 3.13578 -0.00000 0.00000 -0.00001 -0.00000 3.13578 D10 -0.01331 0.00000 -0.00003 0.00009 0.00007 -0.01324 D11 3.13177 0.00000 -0.00001 0.00003 0.00002 3.13179 D12 -0.01442 -0.00000 0.00001 -0.00003 -0.00002 -0.01444 D13 -3.02623 -0.00000 0.00000 -0.00005 -0.00004 -3.02627 D14 0.00641 0.00000 -0.00003 0.00009 0.00007 0.00647 D15 -3.12547 -0.00000 0.00000 -0.00002 -0.00001 -3.12548 D16 0.01848 -0.00000 0.00001 -0.00004 -0.00003 0.01845 D17 -3.12641 0.00000 -0.00001 0.00001 0.00001 -3.12640 D18 3.01516 -0.00000 0.00002 -0.00003 -0.00001 3.01516 D19 -0.12972 0.00000 -0.00000 0.00003 0.00003 -0.12969 D20 1.71529 0.00000 0.00006 0.00000 0.00006 1.71534 D21 -0.40074 0.00000 0.00007 0.00001 0.00008 -0.40066 D22 -2.48148 0.00000 0.00006 0.00001 0.00007 -2.48141 D23 -1.26808 -0.00000 0.00005 -0.00002 0.00003 -1.26805 D24 2.89908 0.00000 0.00006 -0.00001 0.00005 2.89913 D25 0.81834 -0.00000 0.00006 -0.00001 0.00004 0.81838 D26 0.01910 -0.00000 0.00003 -0.00006 -0.00003 0.01907 D27 -3.06932 -0.00000 0.00003 -0.00002 0.00001 -3.06932 D28 -0.01585 -0.00000 -0.00001 -0.00001 -0.00002 -0.01587 D29 3.13244 0.00000 -0.00001 0.00002 0.00001 3.13245 D30 1.18933 -0.00000 -0.00002 -0.00000 -0.00002 1.18931 D31 -0.87965 0.00000 -0.00002 0.00001 -0.00001 -0.87966 D32 -2.98224 0.00000 -0.00002 0.00001 -0.00001 -2.98224 D33 -3.00415 -0.00000 -0.00002 -0.00001 -0.00003 -3.00419 D34 1.21005 -0.00000 -0.00002 0.00000 -0.00002 1.21003 D35 -0.89254 0.00000 -0.00003 0.00001 -0.00002 -0.89256 D36 -0.91438 -0.00000 -0.00002 -0.00002 -0.00004 -0.91442 D37 -2.98336 -0.00000 -0.00002 -0.00000 -0.00002 -2.98338 D38 1.19724 0.00000 -0.00002 0.00000 -0.00002 1.19722 D39 -0.09160 0.00000 0.00001 0.00001 0.00002 -0.09158 D40 -3.10621 0.00000 0.00002 0.00000 0.00002 -3.10619 D41 1.90084 -0.00000 0.00000 0.00000 0.00001 1.90085 D42 -1.11377 -0.00000 0.00001 -0.00001 0.00001 -1.11376 D43 -2.25969 -0.00000 -0.00001 0.00001 0.00000 -2.25969 D44 1.00888 -0.00000 0.00000 0.00000 0.00000 1.00888 D45 0.21286 0.00000 0.00011 0.00007 0.00017 0.21303 D46 -2.94914 0.00000 0.00009 0.00004 0.00014 -2.94900 D47 -1.81644 0.00000 0.00011 0.00006 0.00017 -1.81627 D48 1.30475 0.00000 0.00009 0.00003 0.00013 1.30488 D49 2.37050 0.00000 0.00013 0.00005 0.00018 2.37067 D50 -0.79150 0.00000 0.00011 0.00003 0.00014 -0.79136 D51 -3.03520 -0.00000 0.00002 -0.00001 0.00001 -3.03518 D52 0.03864 0.00000 0.00001 -0.00000 0.00001 0.03865 D53 -0.01751 0.00000 0.00001 0.00000 0.00001 -0.01750 D54 3.05632 0.00000 0.00001 0.00000 0.00001 3.05633 D55 -0.00899 -0.00000 -0.00004 0.00000 -0.00003 -0.00903 D56 3.06754 0.00000 -0.00004 0.00001 -0.00002 3.06752 D57 -3.02496 -0.00000 -0.00003 -0.00001 -0.00003 -3.02499 D58 0.05158 0.00000 -0.00003 0.00001 -0.00002 0.05156 D59 -3.13622 0.00000 0.00001 0.00000 0.00001 -3.13621 D60 -0.04147 0.00000 0.00002 -0.00001 0.00001 -0.04146 D61 0.07126 0.00000 0.00001 0.00000 0.00001 0.07127 D62 -3.11717 -0.00000 0.00002 -0.00001 0.00001 -3.11716 D63 -3.12379 -0.00000 -0.00001 -0.00000 -0.00002 -3.12381 D64 0.06552 0.00000 -0.00004 0.00001 -0.00003 0.06550 D65 0.06510 0.00000 -0.00002 0.00001 -0.00002 0.06509 D66 -3.02877 0.00000 -0.00004 0.00002 -0.00002 -3.02879 D67 -0.03049 -0.00000 0.00000 0.00000 0.00001 -0.03048 D68 3.06108 -0.00000 0.00003 -0.00001 0.00001 3.06110 D69 3.04741 0.00000 0.00002 0.00000 0.00003 3.04744 D70 -0.02740 0.00000 0.00002 -0.00001 0.00001 -0.02739 D71 0.03816 0.00000 -0.00004 0.00002 -0.00001 0.03815 D72 3.11969 -0.00000 -0.00003 -0.00002 -0.00005 3.11963 D73 -3.08341 0.00000 -0.00002 0.00005 0.00003 -3.08338 D74 -0.00189 0.00000 -0.00002 0.00000 -0.00001 -0.00190 D75 0.00514 0.00000 -0.00002 0.00008 0.00007 0.00520 D76 3.13964 0.00000 -0.00001 0.00005 0.00003 3.13967 D77 -3.12624 0.00000 0.00001 0.00004 0.00005 -3.12619 D78 0.00826 0.00000 0.00001 0.00001 0.00002 0.00828 D79 -3.10393 0.00000 0.00007 0.00019 0.00026 -3.10367 D80 0.03577 0.00000 0.00007 0.00019 0.00026 0.03602 D81 0.04509 0.00000 0.00007 0.00022 0.00030 0.04539 D82 -3.09840 0.00000 0.00007 0.00022 0.00029 -3.09811 D83 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D84 0.00389 0.00000 0.00000 0.00002 0.00003 0.00391 D85 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D86 -3.13582 0.00000 0.00001 0.00003 0.00003 -3.13579 D87 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D88 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D89 -0.00144 -0.00000 -0.00000 -0.00001 -0.00001 -0.00145 D90 3.14015 -0.00000 -0.00000 -0.00001 -0.00001 3.14014 D91 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14062 0.00000 0.00000 0.00000 0.00001 -3.14062 D93 3.13677 -0.00000 -0.00001 -0.00002 -0.00003 3.13674 D94 -0.00319 -0.00000 -0.00001 -0.00002 -0.00002 -0.00321 D95 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D96 -3.14083 0.00000 0.00000 -0.00000 0.00000 -3.14082 D97 3.13963 0.00000 -0.00000 -0.00001 -0.00001 3.13962 D98 -0.00085 0.00000 -0.00000 -0.00001 -0.00001 -0.00086 D99 0.00044 -0.00000 -0.00000 0.00000 0.00000 0.00044 D100 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D101 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D102 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14123 0.00000 0.00000 0.00000 0.00001 -3.14123 D106 0.00037 0.00000 0.00000 0.00000 0.00001 0.00037 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001420 0.000006 NO RMS Displacement 0.000251 0.000004 NO Predicted change in Energy=-1.805475D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200284 5.351627 7.781222 2 9 0 0.040417 7.361023 1.083489 3 9 0 2.841891 10.170450 4.825666 4 8 0 2.577870 5.935160 5.057008 5 1 0 1.626660 5.763286 5.062673 6 7 0 4.923483 6.180857 1.628664 7 7 0 4.782590 8.221916 2.627387 8 7 0 4.642896 7.223073 3.542295 9 7 0 1.784634 7.730377 8.792153 10 7 0 0.050808 9.111331 16.070936 11 6 0 4.951509 7.535968 1.506755 12 6 0 4.716664 6.023372 2.923339 13 6 0 4.291869 7.527839 4.906916 14 6 0 2.775475 7.336259 5.162054 15 6 0 1.979777 8.100368 4.055254 16 6 0 1.297263 7.382747 3.071348 17 6 0 0.700328 8.067467 2.020988 18 6 0 0.721669 9.462982 1.946104 19 6 0 1.426666 10.135389 2.914738 20 6 0 2.058159 9.487982 3.939062 21 6 0 2.387382 7.853546 6.488647 22 6 0 2.104165 7.133051 7.633374 23 6 0 1.821350 5.506372 9.427273 24 6 0 1.636491 6.843556 9.793146 25 6 0 1.297654 7.309632 11.140879 26 6 0 1.179476 6.419002 12.217994 27 6 0 0.859037 6.876713 13.484780 28 6 0 0.649593 8.247589 13.699746 29 6 0 0.766733 9.147024 12.628533 30 6 0 1.087419 8.678477 11.366180 31 6 0 0.320515 8.722904 15.002325 32 1 0 5.110125 8.038535 0.562746 33 1 0 4.617173 5.089813 3.457890 34 1 0 1.273060 6.299831 3.071605 35 1 0 0.151488 9.959778 1.163649 36 1 0 2.329122 8.930934 6.601413 37 1 0 1.740637 4.628278 10.053457 38 1 0 1.342337 5.355699 12.071946 39 1 0 0.770026 6.182975 14.313736 40 1 0 0.604935 10.206376 12.796904 41 1 0 1.180671 9.365426 10.532132 42 1 0 4.580450 8.559484 5.101185 43 1 0 4.834251 6.861532 5.583411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318629 0.000000 3 F 5.689291 5.453900 0.000000 4 O 2.811481 4.925505 4.249812 0.000000 5 H 2.808739 4.571962 4.577779 0.966629 0.000000 6 N 6.779190 5.053152 5.520027 4.161227 4.778685 7 N 6.439634 5.060926 3.520728 3.999137 4.683522 8 N 5.238050 5.219920 3.684791 2.866602 3.679702 9 N 2.617862 7.912156 4.775434 4.219400 4.219410 10 N 9.352805 15.089309 11.634775 11.738003 11.613551 11 C 7.190934 4.932402 4.733513 4.560816 5.180886 12 C 5.512027 5.200158 4.932735 3.022377 3.767296 13 C 4.168005 5.720251 3.015365 2.344558 3.200195 14 C 3.336113 4.910789 2.854857 1.418858 1.950358 15 C 4.635412 3.624794 2.371079 2.459542 2.569346 16 C 5.208052 2.351961 3.637966 2.770975 2.587766 17 C 6.542626 1.346644 4.107925 4.158042 3.926728 18 C 7.289592 2.372012 3.645234 5.056553 4.921358 19 C 6.867717 3.601704 2.378179 4.853505 4.875338 20 C 5.647285 4.092620 1.366040 3.760644 3.914340 21 C 2.822296 5.913252 2.887928 2.401266 2.642212 22 C 1.790131 6.871100 4.201578 2.880451 2.951740 23 C 1.696178 8.730990 6.630982 4.455940 4.376487 24 C 2.567402 8.869800 6.098941 4.913490 4.852263 25 C 3.991969 10.135797 7.102878 6.367230 6.280447 26 C 4.676140 11.232188 8.454792 7.312273 7.199205 27 C 6.054370 12.437713 9.474211 8.652644 8.529997 28 C 6.769059 12.662031 9.340925 9.152186 9.040213 29 C 6.321117 11.704929 8.138699 8.421655 8.332550 30 C 5.015807 10.419484 6.934154 7.039381 6.965868 31 C 8.188001 13.988108 10.583814 10.572440 10.452848 32 H 8.233653 5.141219 5.278487 5.570897 6.128673 33 H 4.959950 5.634081 5.552955 2.725903 3.460067 34 H 4.892784 2.568684 4.529862 2.403609 2.092192 35 H 8.320150 2.602363 4.548957 6.102714 5.915156 36 H 3.770940 6.176591 2.225446 3.379604 3.590984 37 H 2.428489 9.529899 7.697937 5.231960 5.119488 38 H 4.375660 11.245555 8.828311 7.146445 7.026868 39 H 6.738732 13.302615 10.498384 9.434868 9.300114 40 H 7.160362 12.067261 8.279245 9.057689 8.977933 41 H 4.971689 9.725979 5.997622 6.610285 6.564244 42 H 4.810212 6.179813 2.386150 3.301417 4.067564 43 H 3.748063 6.593909 3.936066 2.495300 3.430154 6 7 8 9 10 6 N 0.000000 7 N 2.276668 0.000000 8 N 2.197027 1.361711 0.000000 9 N 7.973015 6.872677 5.999002 0.000000 10 N 15.521271 14.279699 13.476633 7.608802 0.000000 11 C 1.360872 1.324717 2.082443 7.946314 15.447135 12 C 1.320515 2.219353 1.351973 6.778912 14.288632 13 C 3.600033 2.432859 1.441629 4.628425 12.046966 14 C 4.293453 3.352229 2.474610 3.783478 11.383250 15 C 4.270628 3.147911 2.850434 4.755332 12.211453 16 C 4.083547 3.612314 3.382388 5.752041 13.173114 17 C 4.642010 4.129945 4.309434 6.865713 14.103637 18 C 5.341194 4.300636 4.789680 7.141442 14.145126 19 C 5.433234 3.873781 4.384010 6.360521 13.267526 20 C 4.948242 3.278100 3.459494 5.168799 12.302589 21 C 5.731416 4.558733 3.763752 2.384243 9.942930 22 C 6.701624 5.780959 4.815619 1.342262 8.906308 23 C 8.420004 7.898200 6.748418 2.313207 7.763298 24 C 8.826226 7.946440 6.946628 1.345506 6.860600 25 C 10.242217 9.244273 8.302808 2.435301 5.395016 26 C 11.234243 10.402532 9.376010 3.717837 4.834013 27 C 12.552746 11.622685 10.643804 4.858623 3.512115 28 C 12.971066 11.818606 10.962204 5.063625 2.593672 29 C 12.127400 10.816924 10.064091 4.214359 3.516243 30 C 10.759773 9.498907 8.716238 2.830304 4.837008 31 C 14.370252 13.164353 12.339560 6.457166 1.168566 32 H 2.149880 2.098488 3.124259 8.881271 16.347829 33 H 2.151807 3.244560 2.135085 6.591678 14.004043 34 H 3.927063 4.025983 3.525580 5.918855 13.355937 35 H 6.104787 5.158469 5.772370 8.113658 14.931751 36 H 6.246748 4.723885 4.198635 2.556784 9.741413 37 H 9.138827 8.792851 7.586258 3.349007 7.691770 38 H 11.071027 10.452283 9.334651 4.073299 5.636021 39 H 13.347744 12.523127 11.493688 5.823381 3.490027 40 H 12.632665 11.171837 10.528675 4.853894 3.496494 41 H 10.169654 8.761645 8.089159 2.462861 5.658578 42 H 4.223025 2.504893 2.054272 4.703961 11.880977 43 H 4.013889 3.254441 2.081702 4.511217 11.744407 11 12 13 14 15 11 C 0.000000 12 C 2.085620 0.000000 13 C 3.463565 2.525560 0.000000 14 C 4.258664 3.240946 1.549597 0.000000 15 C 3.955324 3.617415 2.529603 1.562692 0.000000 16 C 3.978058 3.682677 3.515399 2.560922 1.396021 17 C 4.315028 4.596033 4.638852 3.834997 2.403395 18 C 4.668828 5.361519 5.025686 4.368456 2.808570 19 C 4.600426 5.266198 4.356315 3.834690 2.397503 20 C 4.254168 4.483622 3.125438 2.576852 1.394675 21 C 5.612027 4.635355 2.497004 1.475822 2.479610 22 C 6.767951 5.499179 3.517880 2.568924 3.708654 23 C 8.755099 7.138017 5.533843 4.738241 5.967621 24 C 8.951707 7.573270 5.603081 4.794481 5.883947 25 C 10.306223 8.992889 6.919193 6.158815 7.162167 26 C 11.410806 9.952830 8.022990 7.292109 8.372443 27 C 12.675015 11.276236 9.262184 8.552875 9.574411 28 C 12.949205 11.731119 9.544531 8.845455 9.736904 29 C 11.991738 10.933889 8.641279 7.941172 8.721701 30 C 10.651046 9.565698 7.301682 6.568277 7.387839 31 C 14.317309 13.134515 10.914079 10.236236 11.089593 32 H 1.081150 3.128593 4.449962 5.205518 4.690470 33 H 3.146805 1.080359 2.854728 3.367870 4.046745 34 H 4.184229 3.457863 3.740265 2.775142 2.170010 35 H 5.388208 6.279541 6.088442 5.454851 3.893767 36 H 5.897320 5.261416 2.948283 2.194077 2.700890 37 H 9.581778 7.851217 6.434526 5.685936 6.934770 38 H 11.375542 9.773887 8.047086 7.329604 8.497464 39 H 13.540094 12.055810 10.134116 9.439553 10.506015 40 H 12.389158 11.484386 9.111528 8.440363 9.096258 41 H 9.951058 9.031406 6.685756 5.958074 6.647473 42 H 3.755689 3.345659 1.088719 2.181266 2.840469 43 H 4.133732 2.791473 1.093521 2.154407 3.466699 16 17 18 19 20 16 C 0.000000 17 C 1.388680 0.000000 18 C 2.434104 1.397685 0.000000 19 C 2.760129 2.366994 1.373828 0.000000 20 C 2.400813 2.746011 2.399732 1.366441 0.000000 21 C 3.617726 4.780365 5.098978 4.347713 3.046334 22 C 4.639560 5.860270 6.299596 5.633699 4.381296 23 C 6.647798 7.916373 8.534164 7.999793 6.784523 24 C 6.751916 7.923434 8.323122 7.628414 6.437476 25 C 8.069862 9.170798 9.461108 8.698905 7.562390 26 C 9.198033 10.340501 10.723205 10.021139 8.873074 27 C 10.434925 11.526561 11.825764 11.075512 9.968819 28 C 10.683177 11.680257 11.816534 10.976522 9.939496 29 C 9.733134 10.662545 10.687195 9.786225 8.791526 30 C 8.398047 9.373142 9.459760 8.582806 7.533905 31 C 12.045674 13.003421 13.083331 12.220002 11.224996 32 H 4.610972 4.644741 4.816770 4.847322 4.776494 33 H 4.053242 5.125699 6.048558 5.994347 5.111161 34 H 1.083186 2.134562 3.402397 3.841836 3.396052 35 H 3.404880 2.148743 1.088186 2.173299 3.400133 36 H 3.990359 4.937493 4.953673 3.982049 2.733466 37 H 7.518878 8.799479 9.494305 9.021539 7.816864 38 H 9.226143 10.430130 10.944756 10.329909 9.150517 39 H 11.318512 12.436552 12.795277 12.082629 10.964316 40 H 10.150794 10.986555 10.876862 9.916526 9.004960 41 H 7.720615 8.622935 8.598842 7.660160 6.652336 42 H 4.035377 4.978458 5.065673 4.148540 2.928240 43 H 4.369487 5.588780 6.075432 5.426932 4.160386 21 22 23 24 25 21 C 0.000000 22 C 1.381928 0.000000 23 C 3.803307 2.438061 0.000000 24 C 3.536048 2.228709 1.398605 0.000000 25 C 4.809014 3.603364 2.542135 1.465750 0.000000 26 C 6.028464 4.731137 3.005498 2.503797 1.402628 27 C 7.227442 5.987905 4.389447 3.772757 2.423566 28 C 7.427997 6.337101 5.209732 4.266943 2.801347 29 C 6.480570 5.549452 4.961313 3.755244 2.423014 30 C 5.114758 4.166048 3.789494 2.478478 1.403103 31 C 8.804001 7.746643 6.609068 5.692037 4.226453 32 H 6.524098 7.736244 9.788142 9.934505 11.267792 33 H 4.668584 5.284382 6.604822 7.217724 8.658817 34 H 3.915600 4.711128 6.428431 6.753284 8.132250 35 H 6.147441 7.325344 9.534607 9.294315 10.386630 36 H 1.084839 2.085170 4.468886 3.876087 4.929432 37 H 4.850619 3.501834 1.081513 2.232949 2.927179 38 H 6.205207 4.841517 2.691923 2.737366 2.164887 39 H 8.163251 6.878213 5.043867 4.650039 3.408045 40 H 6.964699 6.193146 5.909662 4.625497 3.407844 41 H 4.482377 3.773478 4.064908 2.667152 2.147219 42 H 2.689414 3.818203 5.970691 5.798775 6.986900 43 H 2.791185 3.424827 5.068462 5.286574 6.602557 26 27 28 29 30 26 C 0.000000 27 C 1.384531 0.000000 28 C 2.412487 1.403345 0.000000 29 C 2.789444 2.428166 1.403639 0.000000 30 C 2.416462 2.790515 2.413066 1.384163 0.000000 31 C 3.714603 2.449769 1.425106 2.452321 3.716404 32 H 12.406357 13.652858 13.875187 12.871558 11.545816 33 H 9.503890 10.856109 11.428423 10.741859 9.374365 34 H 9.147645 10.437357 10.823117 9.984876 8.630898 35 H 11.652999 12.720698 12.662283 11.510110 10.325180 36 H 6.259191 7.332238 7.326262 6.230082 4.930372 37 H 2.864754 4.196028 5.252162 5.291367 4.307441 38 H 1.085572 2.131470 3.390082 3.874952 3.406456 39 H 2.148370 1.084603 2.157340 3.409620 3.875094 40 H 3.874201 3.409457 2.157305 1.084783 2.148077 41 H 3.394635 3.874954 3.400792 2.148008 1.084542 42 H 8.172959 9.325518 9.459607 8.458758 7.173952 43 H 7.587550 8.845009 9.236201 8.449965 7.126041 31 32 33 34 35 31 C 0.000000 32 H 15.228597 0.000000 33 H 12.842686 4.161709 0.000000 34 H 12.211499 4.903114 3.577213 0.000000 35 H 13.894868 5.351667 6.994458 4.277082 0.000000 36 H 8.640203 6.707894 5.465448 4.527418 5.947258 37 H 6.578297 10.632822 7.210338 7.194372 10.487086 38 H 4.579226 12.403851 9.219393 9.049991 11.899857 39 H 2.669729 14.538545 11.569137 11.253987 13.695678 40 H 2.673100 13.216311 11.379562 10.501853 11.644700 41 H 4.597317 10.797680 8.951833 8.066342 9.443566 42 H 10.779903 4.598845 3.839321 4.490440 6.089394 43 H 10.609169 5.164157 2.775599 4.393946 7.145747 36 37 38 39 40 36 H 0.000000 37 H 5.547592 0.000000 38 H 6.609295 2.182219 0.000000 39 H 8.334386 4.637795 2.457142 0.000000 40 H 6.556194 6.319137 4.959676 4.302998 0.000000 41 H 4.118043 4.794086 4.298264 4.959552 2.483518 42 H 2.730776 6.931372 8.327131 10.248815 8.817089 43 H 3.405059 5.877005 7.520777 9.653856 9.006085 41 42 43 41 H 0.000000 42 H 6.457803 0.000000 43 H 6.641383 1.783255 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): 0.3457958 0.0570052 0.0542759 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 2809.8787356015 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.000265 0.000153 -0.000079 Rot= 1.000000 -0.000003 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= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2539 348. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 941. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1102 489. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539469 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002528 -0.000000506 0.000000304 2 9 0.000003367 -0.000002271 0.000001025 3 9 0.000001953 0.000000819 0.000001744 4 8 -0.000001866 -0.000008060 0.000004173 5 1 0.000005299 0.000000319 0.000000219 6 7 0.000006696 -0.000001274 0.000002586 7 7 0.000004510 0.000000445 -0.000000605 8 7 -0.000001513 -0.000002864 0.000002200 9 7 -0.000000798 0.000000171 -0.000000617 10 7 -0.000004782 0.000002546 -0.000000599 11 6 -0.000003336 0.000001921 -0.000000603 12 6 0.000000488 -0.000000234 0.000000944 13 6 0.000000446 -0.000001139 0.000001690 14 6 0.000001739 0.000011180 -0.000006204 15 6 0.000004248 -0.000008307 0.000007566 16 6 0.000001941 0.000001088 -0.000001284 17 6 -0.000001922 -0.000004658 -0.000003878 18 6 0.000000243 -0.000002877 -0.000001834 19 6 0.000002387 0.000000060 0.000001638 20 6 -0.000006175 -0.000001188 -0.000007044 21 6 -0.000001153 -0.000001323 0.000000382 22 6 0.000002597 0.000001100 0.000000804 23 6 0.000004201 0.000000622 -0.000000501 24 6 -0.000002735 0.000001911 0.000000880 25 6 -0.000001294 0.000000899 -0.000000019 26 6 -0.000000156 0.000000255 -0.000001741 27 6 -0.000002131 0.000002056 0.000002135 28 6 -0.000003376 0.000001235 -0.000000215 29 6 -0.000002671 0.000002778 -0.000001192 30 6 -0.000001415 0.000000848 -0.000001232 31 6 -0.000000254 0.000001493 -0.000001714 32 1 0.000001515 -0.000000784 0.000000926 33 1 0.000001904 0.000000585 0.000001867 34 1 0.000001353 -0.000001540 -0.000000049 35 1 -0.000000169 -0.000004133 -0.000001153 36 1 -0.000001163 -0.000000005 -0.000000473 37 1 0.000000740 0.000001197 0.000000616 38 1 -0.000000422 0.000002219 0.000000951 39 1 -0.000001322 0.000002452 -0.000000456 40 1 -0.000003036 0.000000602 -0.000001475 41 1 -0.000002036 0.000000641 -0.000000838 42 1 0.000000195 -0.000000172 -0.000000122 43 1 0.000000431 0.000001897 0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011180 RMS 0.000002682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005910 RMS 0.000001109 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= -9.75D-10 DEPred=-1.81D-09 R= 5.40D-01 Trust test= 5.40D-01 RLast= 7.42D-04 DXMaxT set to 2.85D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00405 0.00617 0.01015 0.01159 Eigenvalues --- 0.01321 0.01539 0.01588 0.01648 0.01798 Eigenvalues --- 0.01816 0.01831 0.02001 0.02041 0.02047 Eigenvalues --- 0.02100 0.02119 0.02127 0.02169 0.02173 Eigenvalues --- 0.02192 0.02197 0.02205 0.02212 0.02230 Eigenvalues --- 0.02249 0.02275 0.02317 0.02337 0.02457 Eigenvalues --- 0.02465 0.02478 0.03493 0.04456 0.05148 Eigenvalues --- 0.05524 0.06379 0.06777 0.07183 0.07357 Eigenvalues --- 0.08302 0.08533 0.09363 0.12742 0.14687 Eigenvalues --- 0.15676 0.15830 0.15982 0.15991 0.16000 Eigenvalues --- 0.16003 0.16005 0.16013 0.16026 0.16133 Eigenvalues --- 0.17073 0.17533 0.20693 0.22056 0.22473 Eigenvalues --- 0.22930 0.23294 0.23525 0.23717 0.23801 Eigenvalues --- 0.24046 0.24274 0.24388 0.24925 0.24965 Eigenvalues --- 0.24986 0.25019 0.25800 0.26015 0.26151 Eigenvalues --- 0.26700 0.28479 0.32284 0.33292 0.34110 Eigenvalues --- 0.34387 0.34701 0.34849 0.35015 0.35050 Eigenvalues --- 0.35140 0.35179 0.35295 0.35438 0.35605 Eigenvalues --- 0.35776 0.36213 0.37465 0.37825 0.39404 Eigenvalues --- 0.40295 0.41431 0.41500 0.41708 0.42291 Eigenvalues --- 0.43824 0.44087 0.44661 0.45164 0.45215 Eigenvalues --- 0.46064 0.46454 0.46664 0.47022 0.49094 Eigenvalues --- 0.49836 0.51019 0.51386 0.51465 0.52261 Eigenvalues --- 0.53118 0.53731 0.54365 0.54908 0.55932 Eigenvalues --- 0.59216 0.66945 1.22491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.01295711D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68768 0.31232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006751 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 3.38286 -0.00000 -0.00001 0.00001 0.00000 3.38286 R2 3.20531 -0.00000 -0.00000 0.00000 -0.00000 3.20531 R3 2.54479 -0.00000 0.00000 -0.00001 -0.00001 2.54478 R4 2.58144 0.00000 -0.00000 0.00002 0.00001 2.58145 R5 1.82666 -0.00000 0.00000 -0.00001 -0.00001 1.82666 R6 2.68125 0.00001 -0.00000 0.00002 0.00002 2.68127 R7 2.57167 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.49541 0.00000 0.00000 -0.00000 -0.00000 2.49541 R9 2.57326 0.00000 0.00000 0.00000 0.00000 2.57326 R10 2.50335 -0.00000 -0.00000 -0.00000 -0.00000 2.50335 R11 2.55486 -0.00000 -0.00000 0.00000 -0.00000 2.55486 R12 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R13 2.53651 -0.00000 -0.00000 0.00000 0.00000 2.53651 R14 2.54264 -0.00000 0.00000 -0.00000 -0.00000 2.54264 R15 2.20827 0.00000 -0.00000 0.00000 0.00000 2.20827 R16 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.92831 -0.00000 -0.00000 -0.00001 -0.00001 2.92831 R19 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R20 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R21 2.95306 -0.00000 0.00000 -0.00002 -0.00002 2.95304 R22 2.78890 -0.00000 -0.00000 0.00001 0.00000 2.78890 R23 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R24 2.63555 0.00000 -0.00000 0.00001 0.00001 2.63556 R25 2.62422 0.00000 -0.00000 0.00000 0.00000 2.62423 R26 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.64124 0.00000 -0.00000 0.00000 0.00000 2.64124 R28 2.59616 0.00000 0.00000 0.00000 0.00000 2.59616 R29 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R30 2.58220 -0.00000 0.00000 -0.00001 -0.00000 2.58219 R31 2.61147 -0.00000 -0.00000 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1.78218 A4 1.77382 0.00000 -0.00000 -0.00000 -0.00000 1.77382 A5 1.91528 -0.00000 0.00000 -0.00000 0.00000 1.91528 A6 2.10122 -0.00000 0.00000 -0.00001 -0.00001 2.10122 A7 2.25782 0.00000 -0.00001 0.00001 0.00001 2.25783 A8 1.95536 -0.00000 -0.00000 0.00000 -0.00000 1.95536 A9 2.02329 -0.00000 -0.00000 -0.00000 -0.00000 2.02329 A10 2.14613 0.00000 -0.00000 0.00000 0.00000 2.14613 A11 2.11372 0.00000 0.00000 -0.00000 -0.00000 2.11372 A12 1.93005 -0.00000 -0.00000 -0.00000 -0.00000 1.93005 A13 2.21754 0.00000 0.00000 -0.00000 0.00000 2.21754 A14 2.13560 -0.00000 -0.00000 0.00000 -0.00000 2.13560 A15 1.94765 -0.00000 0.00000 -0.00001 -0.00001 1.94764 A16 1.88041 -0.00000 0.00000 -0.00000 -0.00000 1.88040 A17 1.91347 0.00000 -0.00000 0.00001 0.00001 1.91348 A18 1.92533 0.00000 0.00000 -0.00000 0.00000 1.92534 A19 1.88407 0.00000 -0.00000 0.00000 0.00000 1.88408 A20 1.91295 -0.00000 -0.00000 -0.00000 -0.00000 1.91295 A21 1.81954 -0.00000 0.00000 -0.00001 -0.00001 1.81953 A22 1.93853 0.00000 0.00000 0.00001 0.00001 1.93853 A23 1.95632 -0.00000 -0.00000 -0.00001 -0.00002 1.95630 A24 1.89780 0.00000 0.00000 0.00001 0.00001 1.89781 A25 1.94121 0.00000 0.00000 0.00001 0.00001 1.94122 A26 1.90854 -0.00000 -0.00000 -0.00000 -0.00001 1.90854 A27 2.09067 0.00000 0.00000 0.00001 0.00001 2.09068 A28 2.11400 -0.00000 -0.00000 -0.00000 -0.00000 2.11400 A29 2.07168 -0.00000 -0.00000 -0.00001 -0.00001 2.07167 A30 2.08263 0.00000 0.00000 0.00001 0.00001 2.08264 A31 2.12313 -0.00000 0.00000 -0.00000 0.00000 2.12313 A32 2.07547 -0.00000 -0.00000 -0.00000 -0.00001 2.07547 A33 2.06980 0.00000 -0.00000 0.00000 -0.00000 2.06980 A34 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A35 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A36 2.04737 0.00000 0.00000 0.00000 0.00000 2.04738 A37 2.07871 -0.00000 0.00000 -0.00001 -0.00001 2.07870 A38 2.15605 0.00000 -0.00000 0.00000 0.00000 2.15605 A39 2.13388 -0.00000 -0.00000 -0.00001 -0.00001 2.13387 A40 2.06603 -0.00000 0.00000 -0.00001 -0.00001 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0.05156 0.00000 0.00001 0.00001 0.00001 0.05157 D59 -3.13621 -0.00000 -0.00000 0.00000 0.00000 -3.13621 D60 -0.04146 0.00000 -0.00000 0.00000 0.00000 -0.04146 D61 0.07127 -0.00000 -0.00000 0.00000 -0.00000 0.07127 D62 -3.11716 -0.00000 -0.00000 0.00000 -0.00000 -3.11716 D63 -3.12381 0.00000 0.00001 0.00001 0.00001 -3.12380 D64 0.06550 0.00000 0.00001 0.00001 0.00002 0.06551 D65 0.06509 0.00000 0.00000 0.00001 0.00001 0.06510 D66 -3.02879 0.00000 0.00001 0.00001 0.00002 -3.02878 D67 -0.03048 -0.00000 -0.00000 -0.00001 -0.00001 -0.03049 D68 3.06110 -0.00000 -0.00000 -0.00001 -0.00002 3.06108 D69 3.04744 -0.00000 -0.00001 -0.00001 -0.00002 3.04742 D70 -0.02739 0.00000 -0.00000 0.00000 -0.00000 -0.02739 D71 0.03815 -0.00000 0.00000 -0.00002 -0.00002 0.03813 D72 3.11963 -0.00000 0.00002 -0.00002 -0.00000 3.11963 D73 -3.08338 -0.00000 -0.00001 -0.00002 -0.00002 -3.08341 D74 -0.00190 -0.00000 0.00000 -0.00001 -0.00001 -0.00191 D75 0.00520 -0.00000 -0.00002 -0.00001 -0.00003 0.00517 D76 3.13967 -0.00000 -0.00001 -0.00001 -0.00002 3.13966 D77 -3.12619 -0.00000 -0.00002 0.00000 -0.00001 -3.12621 D78 0.00828 0.00000 -0.00001 0.00001 0.00000 0.00828 D79 -3.10367 0.00000 -0.00008 -0.00001 -0.00009 -3.10376 D80 0.03602 0.00000 -0.00008 -0.00001 -0.00009 0.03593 D81 0.04539 -0.00000 -0.00009 -0.00002 -0.00011 0.04528 D82 -3.09811 -0.00000 -0.00009 -0.00002 -0.00011 -3.09822 D83 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D84 0.00391 -0.00000 -0.00001 -0.00000 -0.00001 0.00390 D85 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 D86 -3.13579 0.00000 -0.00001 -0.00000 -0.00001 -3.13580 D87 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D88 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D89 -0.00145 -0.00000 0.00000 -0.00000 0.00000 -0.00145 D90 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00066 -0.00000 0.00000 -0.00000 0.00000 -0.00066 D92 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D93 3.13674 -0.00000 0.00001 0.00000 0.00001 3.13675 D94 -0.00321 0.00000 0.00001 0.00000 0.00001 -0.00320 D95 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00034 D96 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D97 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D98 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D99 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D100 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D102 -0.00058 -0.00000 0.00000 -0.00000 0.00000 -0.00057 D103 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D104 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14113 D105 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D106 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-8.223382D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200266 5.351642 7.781204 2 9 0 0.040424 7.360968 1.083505 3 9 0 2.841866 10.170453 4.825655 4 8 0 2.577921 5.935165 5.057046 5 1 0 1.626716 5.763284 5.062654 6 7 0 4.923509 6.180861 1.628670 7 7 0 4.782577 8.221926 2.627374 8 7 0 4.642898 7.223087 3.542290 9 7 0 1.784632 7.730391 8.792149 10 7 0 0.050796 9.111320 16.070933 11 6 0 4.951486 7.535972 1.506745 12 6 0 4.716692 6.023382 2.923346 13 6 0 4.291888 7.527869 4.906911 14 6 0 2.775501 7.336278 5.162058 15 6 0 1.979778 8.100352 4.055265 16 6 0 1.297282 7.382721 3.071354 17 6 0 0.700315 8.067428 2.021002 18 6 0 0.721609 9.462945 1.946130 19 6 0 1.426600 10.135372 2.914757 20 6 0 2.058118 9.487971 3.939066 21 6 0 2.387395 7.853568 6.488648 22 6 0 2.104171 7.133069 7.633369 23 6 0 1.821363 5.506384 9.427261 24 6 0 1.636487 6.843565 9.793138 25 6 0 1.297649 7.309634 11.140873 26 6 0 1.179361 6.418988 12.217963 27 6 0 0.858925 6.876696 13.484751 28 6 0 0.649595 8.247584 13.699745 29 6 0 0.766843 9.147036 12.628556 30 6 0 1.087524 8.678492 11.366202 31 6 0 0.320522 8.722895 15.002325 32 1 0 5.110085 8.038534 0.562732 33 1 0 4.617225 5.089827 3.457906 34 1 0 1.273113 6.299805 3.071597 35 1 0 0.151391 9.959722 1.163691 36 1 0 2.329128 8.930955 6.601412 37 1 0 1.740662 4.628288 10.053443 38 1 0 1.342125 5.355674 12.071894 39 1 0 0.769827 6.182945 14.313686 40 1 0 0.605133 10.206396 12.796949 41 1 0 1.180858 9.365452 10.532173 42 1 0 4.580461 8.559518 5.101159 43 1 0 4.834280 6.861580 5.583414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318571 0.000000 3 F 5.689276 5.453895 0.000000 4 O 2.811433 4.925529 4.249808 0.000000 5 H 2.808722 4.571930 4.577761 0.966626 0.000000 6 N 6.779183 5.053155 5.520036 4.161239 4.778647 7 N 6.439629 5.060908 3.520733 3.999136 4.683478 8 N 5.238048 5.219905 3.684794 2.866594 3.679659 9 N 2.617863 7.912138 4.775429 4.219376 4.219428 10 N 9.352807 15.089295 11.634780 11.737973 11.613572 11 C 7.190921 4.932372 4.733514 4.560815 5.180831 12 C 5.512025 5.200158 4.932743 3.022384 3.767260 13 C 4.168022 5.720248 3.015363 2.344553 3.200181 14 C 3.336106 4.910789 2.854841 1.418867 1.950359 15 C 4.635369 3.624795 2.371079 2.459548 2.569314 16 C 5.208008 2.351959 3.637962 2.770997 2.587736 17 C 6.542574 1.346641 4.107924 4.158066 3.926697 18 C 7.289535 2.372012 3.645233 5.056572 4.921324 19 C 6.867674 3.601706 2.378180 4.853522 4.875312 20 C 5.647251 4.092611 1.366046 3.760652 3.914314 21 C 2.822296 5.913248 2.887914 2.401261 2.642230 22 C 1.790132 6.871078 4.201565 2.880426 2.951754 23 C 1.696177 8.730950 6.630968 4.455896 4.376491 24 C 2.567403 8.869770 6.098935 4.913456 4.852275 25 C 3.991971 10.135774 7.102877 6.367198 6.280464 26 C 4.676142 11.232126 8.454798 7.312235 7.199202 27 C 6.054373 12.437659 9.474219 8.652608 8.530000 28 C 6.769062 12.662018 9.340929 9.152156 9.040235 29 C 6.321119 11.704953 8.138695 8.421631 8.332588 30 C 5.015809 10.419508 6.934148 7.039359 6.965909 31 C 8.188003 13.988097 10.583818 10.572411 10.452871 32 H 8.233637 5.141183 5.278486 5.570896 6.128616 33 H 4.959954 5.634090 5.552963 2.725914 3.460044 34 H 4.892752 2.568676 4.529859 2.403642 2.092176 35 H 8.320082 2.602358 4.548961 6.102730 5.915115 36 H 3.770941 6.176595 2.225437 3.379604 3.591003 37 H 2.428486 9.529855 7.697922 5.231912 5.119489 38 H 4.375665 11.245458 8.828323 7.146404 7.026847 39 H 6.738734 13.302536 10.498394 9.434828 9.300105 40 H 7.160362 12.067317 8.279238 9.057671 8.977984 41 H 4.971689 9.726041 5.997609 6.610269 6.564300 42 H 4.810243 6.179807 2.386153 3.301415 4.067557 43 H 3.748096 6.593908 3.936058 2.495289 3.430148 6 7 8 9 10 6 N 0.000000 7 N 2.276668 0.000000 8 N 2.197025 1.361713 0.000000 9 N 7.973018 6.872680 5.999005 0.000000 10 N 15.521271 14.279708 13.476636 7.608801 0.000000 11 C 1.360873 1.324716 2.082443 7.946312 15.447137 12 C 1.320514 2.219355 1.351973 6.778916 14.288632 13 C 3.600033 2.432854 1.441627 4.628436 12.046973 14 C 4.293455 3.352216 2.474597 3.783478 11.383248 15 C 4.270639 3.147909 2.850429 4.755316 12.211442 16 C 4.083544 3.612293 3.382368 5.752032 13.173110 17 C 4.642028 4.129941 4.309431 6.865695 14.103622 18 C 5.341238 4.300660 4.789697 7.141410 14.145094 19 C 5.433281 3.873815 4.384036 6.360492 13.267498 20 C 4.948270 3.278121 3.459511 5.168781 12.302577 21 C 5.731423 4.558730 3.763751 2.384242 9.942928 22 C 6.701625 5.780957 4.815617 1.342262 8.906307 23 C 8.419991 7.898191 6.748408 2.313206 7.763301 24 C 8.826223 7.946442 6.946628 1.345506 6.860600 25 C 10.242216 9.244278 8.302809 2.435302 5.395016 26 C 11.234254 10.402555 9.376031 3.717839 4.834014 27 C 12.552756 11.622707 10.643823 4.858625 3.512115 28 C 12.971065 11.818613 10.962206 5.063625 2.593671 29 C 12.127389 10.816912 10.064075 4.214356 3.516242 30 C 10.759762 9.498894 8.716220 2.830301 4.837007 31 C 14.370250 13.164359 12.339561 6.457165 1.168566 32 H 2.149881 2.098485 3.124258 8.881267 16.347831 33 H 2.151806 3.244561 2.135084 6.591685 14.004039 34 H 3.927032 4.025944 3.525544 5.918863 13.355950 35 H 6.104843 5.158506 5.772395 8.113616 14.931703 36 H 6.246759 4.723888 4.198639 2.556787 9.741414 37 H 9.138807 8.792837 7.586242 3.349005 7.691775 38 H 11.071051 10.452324 9.334692 4.073305 5.636019 39 H 13.347760 12.523158 11.493717 5.823383 3.490029 40 H 12.632646 11.171814 10.528646 4.853890 3.496492 41 H 10.169632 8.761614 8.089122 2.462854 5.658576 42 H 4.223017 2.504882 2.054268 4.703990 11.881005 43 H 4.013893 3.254441 2.081706 4.511227 11.744407 11 12 13 14 15 11 C 0.000000 12 C 2.085621 0.000000 13 C 3.463562 2.525564 0.000000 14 C 4.258650 3.240950 1.549592 0.000000 15 C 3.955316 3.617422 2.529602 1.562682 0.000000 16 C 3.978027 3.682673 3.515395 2.560924 1.396022 17 C 4.315016 4.596046 4.638857 3.834998 2.403401 18 C 4.668848 5.361552 5.025697 4.368452 2.808576 19 C 4.600456 5.266236 4.356331 3.834687 2.397513 20 C 4.254182 4.483646 3.125452 2.576845 1.394678 21 C 5.612022 4.635363 2.497011 1.475824 2.479599 22 C 6.767944 5.499181 3.517890 2.568922 3.708631 23 C 8.755082 7.138006 5.533847 4.738233 5.967588 24 C 8.951701 7.573269 5.603092 4.794478 5.883923 25 C 10.306221 8.992889 6.919204 6.158814 7.162149 26 C 11.410818 9.952845 8.023024 7.292110 8.372412 27 C 12.675028 11.276249 9.262214 8.552876 9.574386 28 C 12.949205 11.731119 9.544539 8.845454 9.736892 29 C 11.991724 10.933875 8.641264 7.941168 8.721702 30 C 10.651031 9.565683 7.301666 6.568273 7.387839 31 C 14.317308 13.134513 10.914084 10.236234 11.089582 32 H 1.081149 3.128594 4.449957 5.205502 4.690461 33 H 3.146806 1.080358 2.854735 3.367882 4.046755 34 H 4.184173 3.457836 3.740257 2.775153 2.170011 35 H 5.388243 6.279581 6.088458 5.454846 3.893771 36 H 5.897319 5.261427 2.948290 2.194079 2.700891 37 H 9.581757 7.851199 6.434525 5.685925 6.934735 38 H 11.375568 9.773918 8.047143 7.329610 8.497423 39 H 13.540114 12.055830 10.134157 9.439555 10.505981 40 H 12.389135 11.484362 9.111497 8.440357 9.096269 41 H 9.951029 9.031379 6.685715 5.958067 6.647487 42 H 3.755678 3.345656 1.088718 2.181262 2.840472 43 H 4.133736 2.791481 1.093520 2.154403 3.466695 16 17 18 19 20 16 C 0.000000 17 C 1.388681 0.000000 18 C 2.434104 1.397686 0.000000 19 C 2.760133 2.366998 1.373830 0.000000 20 C 2.400807 2.746005 2.399725 1.366438 0.000000 21 C 3.617726 4.780360 5.098962 4.347696 3.046320 22 C 4.639545 5.860248 6.299563 5.633669 4.381274 23 C 6.647770 7.916335 8.534117 7.999755 6.784495 24 C 6.751898 7.923405 8.323081 7.628379 6.437454 25 C 8.069850 9.170775 9.461072 8.698874 7.562373 26 C 9.197996 10.340447 10.723141 10.021092 8.873049 27 C 10.434896 11.526515 11.825706 11.075469 9.968797 28 C 10.683173 11.680243 11.816504 10.976496 9.939485 29 C 9.733154 10.662560 10.687192 9.786214 8.791522 30 C 8.398067 9.373158 9.459758 8.582797 7.533901 31 C 12.045671 13.003409 13.083302 12.219976 11.224985 32 H 4.610938 4.644724 4.816789 4.847351 4.776505 33 H 4.053247 5.125718 6.048591 5.994383 5.111186 34 H 1.083185 2.134558 3.402394 3.841840 3.396048 35 H 3.404876 2.148738 1.088185 2.173302 3.400127 36 H 3.990369 4.937497 4.953664 3.982036 2.733459 37 H 7.518846 8.799438 9.494256 9.021499 7.816834 38 H 9.226085 10.430050 10.944670 10.329850 9.150487 39 H 11.318467 12.436486 12.795201 12.082575 10.964288 40 H 10.150833 10.986595 10.876882 9.916530 9.004964 41 H 7.720660 8.622982 8.598869 7.660169 6.652342 42 H 4.035372 4.978459 5.065682 4.148555 2.928259 43 H 4.369484 5.588785 6.075442 5.426944 4.160394 21 22 23 24 25 21 C 0.000000 22 C 1.381927 0.000000 23 C 3.803303 2.438059 0.000000 24 C 3.536046 2.228708 1.398606 0.000000 25 C 4.809013 3.603365 2.542136 1.465750 0.000000 26 C 6.028467 4.731139 3.005500 2.503798 1.402627 27 C 7.227444 5.987907 4.389450 3.772759 2.423567 28 C 7.427996 6.337101 5.209736 4.266944 2.801348 29 C 6.480565 5.549450 4.961315 3.755244 2.423015 30 C 5.114753 4.166047 3.789497 2.478478 1.403103 31 C 8.803999 7.746642 6.609071 5.692037 4.226452 32 H 6.524089 7.736233 9.788123 9.934497 11.267788 33 H 4.668598 5.284390 6.604813 7.217725 8.658817 34 H 3.915616 4.711131 6.428418 6.753283 8.132255 35 H 6.147419 7.325302 9.534548 9.294261 10.386579 36 H 1.084838 2.085170 4.468885 3.876088 4.929436 37 H 4.850614 3.501831 1.081512 2.232949 2.927180 38 H 6.205215 4.841523 2.691926 2.737370 2.164887 39 H 8.163254 6.878215 5.043869 4.650040 3.408044 40 H 6.964691 6.193142 5.909664 4.625495 3.407843 41 H 4.482367 3.773473 4.064909 2.667149 2.147217 42 H 2.689429 3.818227 5.970712 5.798805 6.986931 43 H 2.791189 3.424838 5.068470 5.286585 6.602565 26 27 28 29 30 26 C 0.000000 27 C 1.384532 0.000000 28 C 2.412488 1.403345 0.000000 29 C 2.789445 2.428166 1.403640 0.000000 30 C 2.416462 2.790516 2.413066 1.384163 0.000000 31 C 3.714602 2.449768 1.425105 2.452321 3.716404 32 H 12.406366 13.652868 13.875186 12.871544 11.545801 33 H 9.503903 10.856120 11.428420 10.741844 9.374351 34 H 9.147623 10.437343 10.823131 9.984914 8.630937 35 H 11.652915 12.720620 12.662238 11.510098 10.325169 36 H 6.259199 7.332246 7.326265 6.230079 4.930369 37 H 2.864753 4.196030 5.252166 5.291371 4.307445 38 H 1.085571 2.131467 3.390080 3.874951 3.406456 39 H 2.148369 1.084602 2.157339 3.409619 3.875093 40 H 3.874200 3.409456 2.157305 1.084782 2.148075 41 H 3.394634 3.874953 3.400792 2.148008 1.084541 42 H 8.173019 9.325574 9.459635 8.458757 7.173948 43 H 7.587592 8.845044 9.236202 8.449934 7.126008 31 32 33 34 35 31 C 0.000000 32 H 15.228596 0.000000 33 H 12.842681 4.161709 0.000000 34 H 12.211514 4.903054 3.577201 0.000000 35 H 13.894824 5.351706 6.994496 4.277073 0.000000 36 H 8.640204 6.707891 5.465463 4.527440 5.947244 37 H 6.578301 10.632798 7.210321 7.194355 10.487023 38 H 4.579223 12.403873 9.219422 9.049944 11.899747 39 H 2.669728 14.538562 11.569154 11.253956 13.695578 40 H 2.673100 13.216289 11.379538 10.501910 11.644716 41 H 4.597317 10.797652 8.951806 8.066405 9.443591 42 H 10.779929 4.598831 3.839322 4.490432 6.089408 43 H 10.609166 5.164159 2.775609 4.393942 7.145760 36 37 38 39 40 36 H 0.000000 37 H 5.547589 0.000000 38 H 6.609310 2.182216 0.000000 39 H 8.334395 4.637796 2.457139 0.000000 40 H 6.556187 6.319141 4.959674 4.302996 0.000000 41 H 4.118032 4.794088 4.298263 4.959550 2.483517 42 H 2.730792 6.931388 8.327219 10.248887 8.817064 43 H 3.405058 5.877008 7.520856 9.653910 9.006029 41 42 43 41 H 0.000000 42 H 6.457766 0.000000 43 H 6.641316 1.783251 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): 0.3457962 0.0570052 0.0542760 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 2809.8803655875 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= 0.000064 -0.000038 0.000020 Rot= 1.000000 0.000001 -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= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2154 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1944 1806. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539469 A.U. after 6 cycles NFock= 6 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 0.000000272 0.000000219 0.000001891 2 9 0.000002296 -0.000003181 -0.000000181 3 9 -0.000000331 -0.000000182 0.000000053 4 8 0.000000456 -0.000003553 0.000001258 5 1 0.000001972 -0.000000654 0.000000284 6 7 0.000003308 -0.000000901 0.000000580 7 7 0.000000719 -0.000000518 -0.000000193 8 7 0.000001358 -0.000001617 0.000001480 9 7 -0.000000442 0.000000216 -0.000000333 10 7 -0.000003745 0.000002339 -0.000000941 11 6 0.000001242 0.000000599 0.000000639 12 6 0.000001259 0.000001228 0.000001612 13 6 0.000000294 -0.000000440 0.000001519 14 6 0.000000270 0.000005707 -0.000002375 15 6 0.000002758 -0.000004917 0.000003378 16 6 0.000001375 -0.000000027 -0.000000691 17 6 0.000000387 -0.000003039 -0.000001416 18 6 0.000000278 -0.000003343 -0.000001264 19 6 0.000000611 -0.000000685 0.000000003 20 6 -0.000001590 -0.000001356 -0.000002983 21 6 -0.000000521 -0.000001350 -0.000000669 22 6 0.000000847 0.000000454 0.000000626 23 6 0.000001234 0.000000927 -0.000001234 24 6 -0.000000996 0.000001543 0.000001408 25 6 -0.000001041 0.000001374 -0.000000130 26 6 -0.000000490 0.000001265 -0.000001167 27 6 -0.000001803 0.000002580 0.000000862 28 6 -0.000002351 0.000001076 -0.000001115 29 6 -0.000002624 0.000001852 -0.000000612 30 6 -0.000001594 -0.000000146 -0.000001221 31 6 -0.000002377 0.000002100 -0.000000811 32 1 0.000001646 -0.000000685 0.000000186 33 1 0.000002014 -0.000000055 0.000002202 34 1 0.000001357 -0.000002388 0.000000376 35 1 -0.000000105 -0.000003369 -0.000001636 36 1 -0.000001050 0.000000528 -0.000000272 37 1 0.000000586 0.000000631 0.000001059 38 1 -0.000000243 0.000001326 0.000000686 39 1 -0.000001353 0.000001905 0.000000241 40 1 -0.000003140 0.000001454 -0.000001334 41 1 -0.000001989 0.000001137 -0.000001193 42 1 0.000000312 0.000000826 0.000000142 43 1 0.000000934 0.000001118 0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005707 RMS 0.000001634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003193 RMS 0.000000445 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -9.89D-10 DEPred=-8.22D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.88D-04 DXMaxT set to 2.85D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00124 0.00401 0.00617 0.00979 0.01149 Eigenvalues --- 0.01236 0.01541 0.01569 0.01658 0.01798 Eigenvalues --- 0.01822 0.01835 0.01999 0.02041 0.02047 Eigenvalues --- 0.02095 0.02119 0.02127 0.02169 0.02173 Eigenvalues --- 0.02192 0.02200 0.02205 0.02212 0.02231 Eigenvalues --- 0.02256 0.02273 0.02313 0.02375 0.02464 Eigenvalues --- 0.02468 0.02495 0.03548 0.04428 0.05118 Eigenvalues --- 0.05526 0.06378 0.06934 0.06988 0.07349 Eigenvalues --- 0.08300 0.08365 0.09381 0.12735 0.14447 Eigenvalues --- 0.15713 0.15832 0.15925 0.15985 0.15999 Eigenvalues --- 0.16003 0.16008 0.16021 0.16029 0.16102 Eigenvalues --- 0.16718 0.17525 0.20108 0.21980 0.22076 Eigenvalues --- 0.22770 0.22954 0.23468 0.23643 0.23751 Eigenvalues --- 0.23970 0.24356 0.24455 0.24927 0.24952 Eigenvalues --- 0.24989 0.25015 0.25598 0.25999 0.26159 Eigenvalues --- 0.26521 0.28628 0.32463 0.33357 0.34092 Eigenvalues --- 0.34372 0.34691 0.34854 0.35024 0.35059 Eigenvalues --- 0.35141 0.35177 0.35294 0.35459 0.35617 Eigenvalues --- 0.35809 0.36205 0.37359 0.38074 0.39194 Eigenvalues --- 0.40646 0.41407 0.41493 0.41938 0.42301 Eigenvalues --- 0.43602 0.44370 0.44694 0.45185 0.45695 Eigenvalues --- 0.46262 0.46312 0.46650 0.47005 0.49123 Eigenvalues --- 0.50072 0.50941 0.51303 0.51727 0.52472 Eigenvalues --- 0.53132 0.53945 0.54632 0.55065 0.55895 Eigenvalues --- 0.59225 0.67751 1.22466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.74986599D-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= 1.24336868D-03 Quartic linear search produced a step of 0.24286. Iteration 1 RMS(Cart)= 0.00004780 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 3.38286 -0.00000 0.00000 0.00000 0.00000 3.38286 R2 3.20531 -0.00000 -0.00000 -0.00000 -0.00000 3.20531 R3 2.54478 -0.00000 -0.00000 -0.00000 -0.00000 2.54478 R4 2.58145 0.00000 0.00000 0.00001 0.00001 2.58146 R5 1.82666 -0.00000 -0.00000 -0.00000 -0.00000 1.82666 R6 2.68127 0.00000 0.00000 0.00001 0.00001 2.68128 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.49541 0.00000 -0.00000 0.00000 -0.00000 2.49541 R9 2.57326 0.00000 0.00000 0.00000 0.00000 2.57327 R10 2.50335 -0.00000 -0.00000 -0.00000 -0.00000 2.50335 R11 2.55486 -0.00000 -0.00000 -0.00000 -0.00000 2.55486 R12 2.72428 0.00000 -0.00000 0.00000 -0.00000 2.72428 R13 2.53651 -0.00000 0.00000 0.00000 0.00000 2.53651 R14 2.54264 -0.00000 -0.00000 -0.00000 -0.00000 2.54264 R15 2.20827 0.00000 0.00000 0.00000 0.00000 2.20827 R16 2.04308 0.00000 -0.00000 0.00000 -0.00000 2.04308 R17 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R18 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92830 R19 2.05738 0.00000 -0.00000 0.00000 -0.00000 2.05738 R20 2.06645 0.00000 -0.00000 -0.00000 -0.00000 2.06645 R21 2.95304 -0.00000 -0.00000 -0.00001 -0.00002 2.95302 R22 2.78890 -0.00000 0.00000 0.00000 0.00000 2.78891 R23 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R24 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R25 2.62423 0.00000 0.00000 0.00000 0.00000 2.62423 R26 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R27 2.64124 -0.00000 0.00000 0.00000 0.00000 2.64124 R28 2.59616 0.00000 0.00000 0.00000 0.00000 2.59617 R29 2.05637 0.00000 -0.00000 0.00000 0.00000 2.05637 R30 2.58219 -0.00000 -0.00000 -0.00000 -0.00000 2.58219 R31 2.61146 -0.00000 -0.00000 -0.00000 -0.00000 2.61146 R32 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.04376 0.00000 -0.00000 -0.00000 -0.00000 2.04376 R35 2.76987 -0.00000 0.00000 -0.00000 -0.00000 2.76986 R36 2.65058 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R37 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R38 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R39 2.05143 0.00000 -0.00000 0.00000 -0.00000 2.05143 R40 2.65194 -0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.04960 0.00000 -0.00000 -0.00000 -0.00000 2.04960 R42 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R43 2.69306 0.00000 -0.00000 0.00000 -0.00000 2.69306 R44 2.61569 0.00000 -0.00000 0.00000 0.00000 2.61569 R45 2.04994 0.00000 -0.00000 -0.00000 -0.00000 2.04994 R46 2.04949 0.00000 -0.00000 0.00000 -0.00000 2.04949 A1 1.54816 -0.00000 -0.00000 -0.00000 -0.00000 1.54816 A2 1.88830 -0.00000 -0.00000 -0.00000 -0.00000 1.88829 A3 1.78218 -0.00000 0.00000 -0.00000 -0.00000 1.78218 A4 1.77382 0.00000 -0.00000 0.00000 0.00000 1.77382 A5 1.91528 -0.00000 0.00000 -0.00000 -0.00000 1.91528 A6 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10121 A7 2.25783 0.00000 0.00000 0.00000 0.00001 2.25784 A8 1.95536 -0.00000 -0.00000 -0.00000 -0.00000 1.95536 A9 2.02329 -0.00000 -0.00000 -0.00000 -0.00000 2.02329 A10 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A11 2.11372 0.00000 -0.00000 0.00000 0.00000 2.11372 A12 1.93005 0.00000 -0.00000 0.00000 0.00000 1.93005 A13 2.21754 0.00000 0.00000 0.00000 0.00000 2.21754 A14 2.13560 -0.00000 -0.00000 -0.00000 -0.00000 2.13559 A15 1.94764 0.00000 -0.00000 -0.00000 -0.00000 1.94763 A16 1.88040 -0.00000 -0.00000 -0.00000 -0.00000 1.88040 A17 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A18 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A19 1.88408 -0.00000 0.00000 0.00000 0.00000 1.88408 A20 1.91295 -0.00000 -0.00000 -0.00000 -0.00000 1.91295 A21 1.81953 -0.00000 -0.00000 -0.00000 -0.00000 1.81952 A22 1.93853 -0.00000 0.00000 -0.00000 0.00000 1.93854 A23 1.95630 -0.00000 -0.00000 -0.00000 -0.00001 1.95630 A24 1.89781 0.00000 0.00000 0.00000 0.00001 1.89782 A25 1.94122 -0.00000 0.00000 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2.23412 A44 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 A45 2.00499 -0.00000 0.00000 -0.00000 0.00000 2.00499 A46 1.96528 0.00000 0.00000 0.00000 0.00000 1.96528 A47 2.18492 -0.00000 -0.00000 0.00000 0.00000 2.18492 A48 2.13163 0.00000 0.00000 -0.00000 -0.00000 2.13163 A49 1.95048 0.00000 0.00000 0.00000 0.00000 1.95048 A50 2.09957 -0.00000 -0.00000 0.00000 -0.00000 2.09957 A51 2.23309 -0.00000 -0.00000 -0.00000 -0.00000 2.23309 A52 2.00533 -0.00000 -0.00000 -0.00000 -0.00000 2.00532 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 2.18353 0.00000 0.00000 -0.00000 -0.00000 2.18353 A55 2.12195 0.00000 0.00000 -0.00000 -0.00000 2.12195 A56 2.08575 -0.00000 -0.00000 -0.00000 -0.00000 2.08575 A57 2.07549 0.00000 -0.00000 0.00000 0.00000 2.07549 A58 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A59 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A60 2.07330 -0.00000 -0.00000 0.00000 -0.00000 2.07330 A61 2.09167 -0.00000 -0.00000 -0.00000 -0.00000 2.09167 A62 2.10231 0.00000 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-2.25970 0.00000 -0.00000 0.00001 0.00000 -2.25969 D44 1.00888 0.00000 -0.00000 0.00000 0.00000 1.00888 D45 0.21301 0.00000 -0.00001 0.00004 0.00003 0.21304 D46 -2.94902 0.00000 -0.00001 0.00002 0.00002 -2.94900 D47 -1.81629 0.00000 -0.00000 0.00004 0.00004 -1.81625 D48 1.30487 0.00000 -0.00000 0.00003 0.00003 1.30490 D49 2.37064 -0.00000 -0.00001 0.00004 0.00003 2.37067 D50 -0.79139 -0.00000 -0.00001 0.00002 0.00002 -0.79137 D51 -3.03519 -0.00000 -0.00000 -0.00000 -0.00001 -3.03520 D52 0.03865 0.00000 -0.00000 0.00000 0.00000 0.03865 D53 -0.01751 0.00000 -0.00000 -0.00000 -0.00000 -0.01752 D54 3.05632 0.00000 -0.00000 0.00001 0.00000 3.05633 D55 -0.00900 0.00000 0.00001 -0.00000 0.00000 -0.00900 D56 3.06753 0.00000 0.00000 0.00001 0.00001 3.06754 D57 -3.02496 -0.00000 0.00001 -0.00001 -0.00000 -3.02496 D58 0.05157 0.00000 0.00000 0.00000 0.00001 0.05158 D59 -3.13621 -0.00000 0.00000 -0.00000 -0.00000 -3.13621 D60 -0.04146 -0.00000 0.00000 -0.00000 -0.00000 -0.04146 D61 0.07127 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-0.00000 -0.00000 3.13962 D98 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D99 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D100 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D102 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D103 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D104 -3.14113 0.00000 -0.00000 0.00000 0.00000 -3.14112 D105 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D106 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.748963D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200243 5.351648 7.781193 2 9 0 0.040441 7.361003 1.083471 3 9 0 2.841865 10.170449 4.825662 4 8 0 2.577883 5.935169 5.057044 5 1 0 1.626677 5.763300 5.062616 6 7 0 4.923549 6.180828 1.628705 7 7 0 4.782603 8.221898 2.627396 8 7 0 4.642890 7.223064 3.542313 9 7 0 1.784607 7.730397 8.792142 10 7 0 0.050831 9.111305 16.070944 11 6 0 4.951540 7.535939 1.506775 12 6 0 4.716679 6.023356 2.923373 13 6 0 4.291865 7.527861 4.906926 14 6 0 2.775473 7.336287 5.162050 15 6 0 1.979772 8.100358 4.055253 16 6 0 1.297280 7.382739 3.071331 17 6 0 0.700324 8.067455 2.020977 18 6 0 0.721622 9.462973 1.946116 19 6 0 1.426612 10.135394 2.914751 20 6 0 2.058118 9.487978 3.939057 21 6 0 2.387351 7.853577 6.488637 22 6 0 2.104141 7.133077 7.633360 23 6 0 1.821358 5.506390 9.427252 24 6 0 1.636478 6.843571 9.793132 25 6 0 1.297651 7.309635 11.140871 26 6 0 1.179438 6.418994 12.217972 27 6 0 0.859011 6.876698 13.484764 28 6 0 0.649617 8.247578 13.699750 29 6 0 0.766790 9.147025 12.628549 30 6 0 1.087462 8.678485 11.366191 31 6 0 0.320555 8.722885 15.002335 32 1 0 5.110175 8.038497 0.562765 33 1 0 4.617179 5.089805 3.457934 34 1 0 1.273100 6.299823 3.071568 35 1 0 0.151406 9.959754 1.163679 36 1 0 2.329068 8.930963 6.601399 37 1 0 1.740658 4.628295 10.053433 38 1 0 1.342257 5.355688 12.071911 39 1 0 0.769972 6.182952 14.313708 40 1 0 0.605030 10.206379 12.796935 41 1 0 1.180740 9.365441 10.532152 42 1 0 4.580446 8.559509 5.101166 43 1 0 4.834241 6.861576 5.583446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318588 0.000000 3 F 5.689261 5.453893 0.000000 4 O 2.811422 4.925536 4.249803 0.000000 5 H 2.808753 4.571914 4.577750 0.966625 0.000000 6 N 6.779162 5.053200 5.520056 4.161250 4.778644 7 N 6.439607 5.060923 3.520751 3.999138 4.683468 8 N 5.238017 5.219911 3.684801 2.866589 3.679643 9 N 2.617865 7.912154 4.775418 4.219370 4.219452 10 N 9.352806 15.089335 11.634777 11.737966 11.613601 11 C 7.190903 4.932412 4.733538 4.560825 5.180827 12 C 5.511992 5.200168 4.932749 3.022379 3.767241 13 C 4.167996 5.720250 3.015357 2.344555 3.200178 14 C 3.336104 4.910786 2.854827 1.418873 1.950362 15 C 4.635368 3.624795 2.371078 2.459546 2.569299 16 C 5.208020 2.351958 3.637959 2.771003 2.587721 17 C 6.542587 1.346640 4.107923 4.158073 3.926681 18 C 7.289542 2.372012 3.645234 5.056578 4.921308 19 C 6.867676 3.601708 2.378182 4.853528 4.875300 20 C 5.647250 4.092605 1.366050 3.760652 3.914301 21 C 2.822296 5.913242 2.887900 2.401260 2.642238 22 C 1.790133 6.871089 4.201552 2.880420 2.951777 23 C 1.696175 8.730976 6.630951 4.455884 4.376523 24 C 2.567404 8.869795 6.098921 4.913448 4.852305 25 C 3.991970 10.135804 7.102867 6.367190 6.280494 26 C 4.676139 11.232177 8.454781 7.312224 7.199241 27 C 6.054371 12.437713 9.474205 8.652599 8.530038 28 C 6.769060 12.662054 9.340923 9.152149 9.040264 29 C 6.321118 11.704968 8.138696 8.421625 8.332608 30 C 5.015809 10.419518 6.934148 7.039352 6.965926 31 C 8.188001 13.988136 10.583814 10.572403 10.452900 32 H 8.233623 5.141238 5.278517 5.570909 6.128616 33 H 4.959910 5.634088 5.552960 2.725898 3.460015 34 H 4.892770 2.568673 4.529858 2.403653 2.092163 35 H 8.320088 2.602355 4.548965 6.102734 5.915096 36 H 3.770942 6.176578 2.225428 3.379604 3.591003 37 H 2.428484 9.529883 7.697904 5.231900 5.119520 38 H 4.375662 11.245525 8.828300 7.146393 7.026895 39 H 6.738732 13.302602 10.498376 9.434817 9.300149 40 H 7.160363 12.067318 8.279247 9.057666 8.977996 41 H 4.971689 9.726029 5.997617 6.610264 6.564306 42 H 4.810226 6.179801 2.386147 3.301419 4.067557 43 H 3.748055 6.593916 3.936044 2.495292 3.430152 6 7 8 9 10 6 N 0.000000 7 N 2.276668 0.000000 8 N 2.197026 1.361714 0.000000 9 N 7.973014 6.872674 5.998989 0.000000 10 N 15.521255 14.279695 13.476611 7.608801 0.000000 11 C 1.360873 1.324716 2.082444 7.946311 15.447128 12 C 1.320514 2.219355 1.351973 6.778900 14.288604 13 C 3.600036 2.432852 1.441627 4.628419 12.046948 14 C 4.293465 3.352215 2.474593 3.783478 11.383248 15 C 4.270662 3.147922 2.850430 4.755320 12.211456 16 C 4.083575 3.612304 3.382370 5.752046 13.173136 17 C 4.642075 4.129963 4.309441 6.865708 14.103653 18 C 5.341293 4.300694 4.789716 7.141416 14.145119 19 C 5.433330 3.873850 4.384056 6.360495 13.267515 20 C 4.948299 3.278144 3.459522 5.168785 12.302592 21 C 5.731433 4.558736 3.763752 2.384242 9.942928 22 C 6.701621 5.780949 4.815600 1.342262 8.906307 23 C 8.419964 7.898164 6.748371 2.313205 7.763300 24 C 8.826207 7.946424 6.946601 1.345505 6.860599 25 C 10.242199 9.244261 8.302782 2.435302 5.395016 26 C 11.234218 10.402519 9.375984 3.717838 4.834014 27 C 12.552723 11.622675 10.643779 4.858625 3.512114 28 C 12.971048 11.818598 10.962180 5.063625 2.593671 29 C 12.127388 10.816916 10.064067 4.214357 3.516242 30 C 10.759763 9.498899 8.716214 2.830303 4.837007 31 C 14.370232 13.164345 12.339535 6.457165 1.168566 32 H 2.149881 2.098485 3.124259 8.881271 16.347828 33 H 2.151807 3.244559 2.135081 6.591659 14.004001 34 H 3.927059 4.025950 3.525544 5.918880 13.355978 35 H 6.104906 5.158546 5.772418 8.113620 14.931729 36 H 6.246780 4.723908 4.198654 2.556786 9.741416 37 H 9.138775 8.792806 7.586202 3.349003 7.691770 38 H 11.071001 10.452272 9.334629 4.073303 5.636019 39 H 13.347716 12.523115 11.493662 5.823381 3.490028 40 H 12.632658 11.171831 10.528652 4.853891 3.496492 41 H 10.169649 8.761637 8.089135 2.462856 5.658577 42 H 4.223012 2.504873 2.054266 4.703982 11.880990 43 H 4.013897 3.254439 2.081709 4.511191 11.744357 11 12 13 14 15 11 C 0.000000 12 C 2.085622 0.000000 13 C 3.463563 2.525566 0.000000 14 C 4.258658 3.240948 1.549591 0.000000 15 C 3.955341 3.617423 2.529600 1.562672 0.000000 16 C 3.978056 3.682676 3.515396 2.560922 1.396021 17 C 4.315061 4.596060 4.638861 3.834995 2.403403 18 C 4.668906 5.361574 5.025703 4.368446 2.808580 19 C 4.600509 5.266258 4.356336 3.834681 2.397520 20 C 4.254215 4.483656 3.125453 2.576836 1.394679 21 C 5.612033 4.635363 2.497013 1.475825 2.479592 22 C 6.767941 5.499165 3.517873 2.568921 3.708632 23 C 8.755060 7.137968 5.533814 4.738228 5.967590 24 C 8.951689 7.573241 5.603065 4.794476 5.883929 25 C 10.306208 8.992861 6.919177 6.158812 7.162158 26 C 11.410787 9.952797 8.022978 7.292104 8.372424 27 C 12.675000 11.276204 9.262170 8.552872 9.574399 28 C 12.949194 11.731090 9.544513 8.845453 9.736904 29 C 11.991730 10.933864 8.641256 7.941170 8.721710 30 C 10.651038 9.565674 7.301660 6.568276 7.387845 31 C 14.317297 13.134485 10.914058 10.236234 11.089595 32 H 1.081149 3.128594 4.449957 5.205511 4.690493 33 H 3.146806 1.080358 2.854737 3.367874 4.046744 34 H 4.184195 3.457837 3.740262 2.775157 2.170011 35 H 5.388310 6.279608 6.088465 5.454840 3.893774 36 H 5.897342 5.261439 2.948306 2.194082 2.700883 37 H 9.581729 7.851157 6.434491 5.685921 6.934736 38 H 11.375523 9.773856 8.047082 7.329602 8.497437 39 H 13.540075 12.055775 10.134104 9.439548 10.505996 40 H 12.389154 11.484362 9.111501 8.440363 9.096276 41 H 9.951053 9.031385 6.685729 5.958073 6.647489 42 H 3.755670 3.345656 1.088718 2.181262 2.840468 43 H 4.133736 2.791491 1.093520 2.154402 3.466691 16 17 18 19 20 16 C 0.000000 17 C 1.388681 0.000000 18 C 2.434104 1.397686 0.000000 19 C 2.760136 2.367001 1.373832 0.000000 20 C 2.400803 2.746000 2.399720 1.366437 0.000000 21 C 3.617723 4.780354 5.098951 4.347685 3.046313 22 C 4.639555 5.860256 6.299565 5.633669 4.381273 23 C 6.647787 7.916355 8.534129 7.999760 6.784496 24 C 6.751916 7.923425 8.323094 7.628385 6.437458 25 C 8.069871 9.170799 9.461088 8.698884 7.562382 26 C 9.198028 10.340487 10.723172 10.021109 8.873059 27 C 10.434929 11.526556 11.825739 11.075488 9.968810 28 C 10.683198 11.680272 11.816526 10.976510 9.939497 29 C 9.733167 10.662573 10.687199 9.786220 8.791533 30 C 8.398077 9.373167 9.459761 8.582799 7.533909 31 C 12.045698 13.003440 13.083326 12.219992 11.224999 32 H 4.610975 4.644782 4.816864 4.847417 4.776546 33 H 4.053238 5.125719 6.048599 5.994392 5.111184 34 H 1.083186 2.134557 3.402394 3.841843 3.396045 35 H 3.404874 2.148736 1.088185 2.173305 3.400124 36 H 3.990359 4.937481 4.953642 3.982016 2.733449 37 H 7.518863 8.799458 9.494269 9.021505 7.816835 38 H 9.226126 10.430101 10.944711 10.329873 9.150497 39 H 11.318507 12.436537 12.795242 12.082599 10.964302 40 H 10.150839 10.986598 10.876880 9.916531 9.004975 41 H 7.720657 8.622973 8.598856 7.660162 6.652347 42 H 4.035368 4.978456 5.065679 4.148553 2.928257 43 H 4.369488 5.588792 6.075448 5.426947 4.160392 21 22 23 24 25 21 C 0.000000 22 C 1.381926 0.000000 23 C 3.803300 2.438057 0.000000 24 C 3.536044 2.228708 1.398606 0.000000 25 C 4.809012 3.603364 2.542135 1.465749 0.000000 26 C 6.028462 4.731137 3.005499 2.503797 1.402627 27 C 7.227442 5.987905 4.389449 3.772758 2.423567 28 C 7.427995 6.337101 5.209734 4.266943 2.801348 29 C 6.480567 5.549451 4.961314 3.755243 2.423015 30 C 5.114755 4.166048 3.789495 2.478476 1.403103 31 C 8.803999 7.746642 6.609069 5.692035 4.226451 32 H 6.524103 7.736235 9.788105 9.934490 11.267781 33 H 4.668590 5.284364 6.604765 7.217687 8.658778 34 H 3.915618 4.711145 6.428440 6.753305 8.132280 35 H 6.147406 7.325302 9.534559 9.294272 10.386595 36 H 1.084838 2.085170 4.468883 3.876087 4.929435 37 H 4.850611 3.501829 1.081512 2.232948 2.927177 38 H 6.205209 4.841519 2.691927 2.737370 2.164887 39 H 8.163250 6.878212 5.043868 4.650039 3.408043 40 H 6.964695 6.193144 5.909663 4.625495 3.407843 41 H 4.482372 3.773475 4.064907 2.667148 2.147217 42 H 2.689439 3.818219 5.970688 5.798787 6.986913 43 H 2.791184 3.424807 5.068416 5.286537 6.602514 26 27 28 29 30 26 C 0.000000 27 C 1.384533 0.000000 28 C 2.412488 1.403345 0.000000 29 C 2.789446 2.428167 1.403641 0.000000 30 C 2.416462 2.790516 2.413066 1.384163 0.000000 31 C 3.714602 2.449767 1.425105 2.452322 3.716404 32 H 12.406342 13.652847 13.875182 12.871556 11.545814 33 H 9.503845 10.856065 11.428381 10.741821 9.374330 34 H 9.147659 10.437380 10.823157 9.984928 8.630948 35 H 11.652949 12.720656 12.662260 11.510103 10.325169 36 H 6.259196 7.332243 7.326265 6.230083 4.930373 37 H 2.864751 4.196028 5.252162 5.291367 4.307440 38 H 1.085571 2.131468 3.390080 3.874951 3.406456 39 H 2.148369 1.084602 2.157339 3.409620 3.875093 40 H 3.874201 3.409456 2.157305 1.084781 2.148076 41 H 3.394633 3.874954 3.400792 2.148008 1.084541 42 H 8.172979 9.325537 9.459618 8.458761 7.173955 43 H 7.587516 8.844971 9.236151 8.449906 7.125984 31 32 33 34 35 31 C 0.000000 32 H 15.228592 0.000000 33 H 12.842642 4.161710 0.000000 34 H 12.211542 4.903083 3.577190 0.000000 35 H 13.894849 5.351796 6.994508 4.277070 0.000000 36 H 8.640205 6.707917 5.465466 4.527436 5.947220 37 H 6.578296 10.632775 7.210269 7.194377 10.487035 38 H 4.579222 12.403834 9.219350 9.049991 11.899793 39 H 2.669727 14.538530 11.569089 11.254000 13.695624 40 H 2.673101 13.216314 11.379527 10.501917 11.644709 41 H 4.597317 10.797681 8.951801 8.066403 9.443571 42 H 10.779912 4.598821 3.839324 4.490433 6.089408 43 H 10.609114 5.164157 2.775624 4.393953 7.145767 36 37 38 39 40 36 H 0.000000 37 H 5.547587 0.000000 38 H 6.609303 2.182218 0.000000 39 H 8.334391 4.637794 2.457139 0.000000 40 H 6.556193 6.319136 4.959674 4.302996 0.000000 41 H 4.118040 4.794083 4.298262 4.959550 2.483518 42 H 2.730820 6.931363 8.327161 10.248837 8.817084 43 H 3.405067 5.876954 7.520760 9.653823 9.006018 41 42 43 41 H 0.000000 42 H 6.457796 0.000000 43 H 6.641318 1.783250 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): 0.3457954 0.0570053 0.0542760 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 2809.8800310776 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.000064 0.000034 -0.000018 Rot= 1.000000 -0.000001 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= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2982 1227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2982 1227. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539469 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000538 0.000000761 0.000001424 2 9 0.000001638 -0.000003590 -0.000000792 3 9 -0.000001347 -0.000000662 -0.000001499 4 8 0.000002274 -0.000000865 0.000000752 5 1 0.000000717 -0.000000908 0.000000601 6 7 0.000001137 -0.000000467 0.000000262 7 7 0.000001802 -0.000000426 0.000000220 8 7 0.000000372 -0.000000449 0.000000348 9 7 -0.000000409 0.000000352 -0.000000399 10 7 -0.000003363 0.000002231 -0.000001229 11 6 0.000001654 -0.000000084 0.000001094 12 6 0.000003645 0.000000721 0.000002301 13 6 -0.000000298 -0.000000180 0.000001198 14 6 -0.000000460 0.000001698 -0.000000331 15 6 0.000001438 -0.000002341 0.000000665 16 6 0.000001190 -0.000001243 -0.000000612 17 6 0.000001354 -0.000001963 -0.000000177 18 6 0.000000506 -0.000003441 -0.000000975 19 6 -0.000000412 -0.000001493 -0.000001367 20 6 0.000000294 -0.000000879 0.000000060 21 6 0.000000115 -0.000001048 -0.000000479 22 6 0.000000451 0.000000151 0.000000306 23 6 0.000000958 0.000000810 -0.000000624 24 6 -0.000000906 0.000001174 0.000001114 25 6 -0.000001095 0.000001595 -0.000000218 26 6 -0.000000803 0.000001640 -0.000000180 27 6 -0.000001620 0.000002571 0.000000104 28 6 -0.000002067 0.000001226 -0.000001317 29 6 -0.000002530 0.000001260 -0.000000416 30 6 -0.000001655 0.000000071 -0.000000980 31 6 -0.000003072 0.000002263 -0.000000531 32 1 0.000001598 -0.000000692 0.000000134 33 1 0.000002234 -0.000000307 0.000002113 34 1 0.000001530 -0.000002350 0.000000193 35 1 0.000000129 -0.000003077 -0.000001664 36 1 -0.000000848 0.000000319 -0.000000247 37 1 0.000000661 0.000000445 0.000001310 38 1 -0.000000186 0.000001048 0.000000547 39 1 -0.000001361 0.000001761 0.000000438 40 1 -0.000003149 0.000001665 -0.000001344 41 1 -0.000001974 0.000001178 -0.000001237 42 1 0.000000188 0.000000856 0.000000255 43 1 0.000001130 0.000000673 0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000974 RMS 0.000000268 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= -1.69D-10 DEPred=-1.75D-10 R= 9.65D-01 Trust test= 9.65D-01 RLast= 1.57D-04 DXMaxT set to 2.85D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00129 0.00398 0.00622 0.00899 0.01152 Eigenvalues --- 0.01192 0.01547 0.01550 0.01653 0.01798 Eigenvalues --- 0.01822 0.01833 0.01995 0.02041 0.02046 Eigenvalues --- 0.02087 0.02119 0.02127 0.02156 0.02169 Eigenvalues --- 0.02173 0.02193 0.02205 0.02212 0.02216 Eigenvalues --- 0.02264 0.02290 0.02320 0.02449 0.02464 Eigenvalues --- 0.02468 0.03008 0.03557 0.04585 0.05122 Eigenvalues --- 0.05525 0.06377 0.06688 0.06999 0.07447 Eigenvalues --- 0.08293 0.08302 0.09362 0.12742 0.14451 Eigenvalues --- 0.15574 0.15879 0.15899 0.15985 0.16000 Eigenvalues --- 0.16004 0.16008 0.16028 0.16055 0.16064 Eigenvalues --- 0.16475 0.17655 0.20131 0.21688 0.22071 Eigenvalues --- 0.22698 0.22947 0.23448 0.23636 0.23768 Eigenvalues --- 0.23963 0.24476 0.24503 0.24943 0.24954 Eigenvalues --- 0.24988 0.25036 0.25472 0.26023 0.26171 Eigenvalues --- 0.26423 0.28744 0.32514 0.33397 0.34102 Eigenvalues --- 0.34326 0.34686 0.34854 0.35028 0.35062 Eigenvalues --- 0.35140 0.35180 0.35299 0.35457 0.35623 Eigenvalues --- 0.35839 0.36233 0.36938 0.37955 0.39105 Eigenvalues --- 0.40681 0.41392 0.41500 0.41881 0.42302 Eigenvalues --- 0.43663 0.44450 0.44762 0.45199 0.45754 Eigenvalues --- 0.46157 0.46595 0.46661 0.47544 0.49084 Eigenvalues --- 0.49777 0.50875 0.51203 0.51559 0.52553 Eigenvalues --- 0.53138 0.54154 0.54703 0.55458 0.56245 Eigenvalues --- 0.59148 0.66825 1.22488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.02577255D-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= 1.28723427D-03 Quartic linear search produced a step of -0.03721. Iteration 1 RMS(Cart)= 0.00002215 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 3.38286 -0.00000 -0.00000 0.00000 0.00000 3.38286 R2 3.20531 -0.00000 0.00000 -0.00000 -0.00000 3.20530 R3 2.54478 0.00000 0.00000 -0.00000 -0.00000 2.54478 R4 2.58146 -0.00000 -0.00000 0.00000 0.00000 2.58146 R5 1.82666 0.00000 0.00000 -0.00000 -0.00000 1.82666 R6 2.68128 0.00000 -0.00000 0.00001 0.00001 2.68129 R7 2.57168 0.00000 -0.00000 0.00000 0.00000 2.57168 R8 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R9 2.57327 0.00000 -0.00000 0.00000 0.00000 2.57327 R10 2.50335 -0.00000 0.00000 -0.00000 -0.00000 2.50335 R11 2.55486 -0.00000 0.00000 -0.00000 -0.00000 2.55486 R12 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R13 2.53651 0.00000 -0.00000 -0.00000 -0.00000 2.53651 R14 2.54264 0.00000 0.00000 0.00000 0.00000 2.54264 R15 2.20827 -0.00000 -0.00000 0.00000 0.00000 2.20827 R16 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.92830 0.00000 0.00000 0.00000 0.00000 2.92830 R19 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R20 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R21 2.95302 -0.00000 0.00000 -0.00001 -0.00001 2.95301 R22 2.78891 -0.00000 -0.00000 0.00000 0.00000 2.78891 R23 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R24 2.63556 0.00000 -0.00000 0.00000 0.00000 2.63556 R25 2.62423 -0.00000 -0.00000 0.00000 -0.00000 2.62423 R26 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04693 R27 2.64124 -0.00000 -0.00000 -0.00000 -0.00000 2.64124 R28 2.59617 0.00000 -0.00000 0.00000 0.00000 2.59617 R29 2.05637 0.00000 -0.00000 0.00000 0.00000 2.05637 R30 2.58219 0.00000 0.00000 -0.00000 -0.00000 2.58219 R31 2.61146 0.00000 0.00000 -0.00000 -0.00000 2.61146 R32 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R33 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R34 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R35 2.76986 -0.00000 0.00000 -0.00000 -0.00000 2.76986 R36 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R37 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R38 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R39 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R42 2.65250 -0.00000 -0.00000 0.00000 0.00000 2.65250 R43 2.69306 0.00000 0.00000 0.00000 0.00000 2.69306 R44 2.61569 0.00000 -0.00000 0.00000 0.00000 2.61569 R45 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R46 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 A1 1.54816 0.00000 0.00000 0.00000 0.00000 1.54816 A2 1.88829 -0.00000 0.00000 -0.00000 -0.00000 1.88829 A3 1.78218 -0.00000 0.00000 -0.00000 -0.00000 1.78218 A4 1.77382 0.00000 -0.00000 0.00000 0.00000 1.77382 A5 1.91528 -0.00000 0.00000 -0.00000 -0.00000 1.91528 A6 2.10121 0.00000 0.00000 -0.00000 -0.00000 2.10121 A7 2.25784 -0.00000 -0.00000 0.00000 0.00000 2.25784 A8 1.95536 0.00000 0.00000 0.00000 0.00000 1.95536 A9 2.02329 -0.00000 0.00000 -0.00000 -0.00000 2.02329 A10 2.14613 -0.00000 -0.00000 -0.00000 -0.00000 2.14613 A11 2.11372 0.00000 -0.00000 0.00000 0.00000 2.11372 A12 1.93005 0.00000 -0.00000 0.00000 0.00000 1.93005 A13 2.21754 0.00000 -0.00000 0.00000 0.00000 2.21754 A14 2.13559 -0.00000 0.00000 -0.00000 -0.00000 2.13559 A15 1.94763 0.00000 0.00000 0.00000 0.00000 1.94763 A16 1.88040 -0.00000 0.00000 -0.00000 -0.00000 1.88040 A17 1.91348 -0.00000 -0.00000 0.00000 0.00000 1.91349 A18 1.92534 -0.00000 -0.00000 0.00000 0.00000 1.92534 A19 1.88408 -0.00000 -0.00000 0.00000 0.00000 1.88408 A20 1.91295 0.00000 0.00000 -0.00000 -0.00000 1.91295 A21 1.81952 0.00000 0.00000 -0.00000 -0.00000 1.81952 A22 1.93854 -0.00000 -0.00000 -0.00000 -0.00000 1.93854 A23 1.95630 -0.00000 0.00000 -0.00001 -0.00001 1.95629 A24 1.89782 0.00000 -0.00000 0.00000 0.00000 1.89782 A25 1.94122 -0.00000 -0.00000 -0.00000 -0.00000 1.94122 A26 1.90854 0.00000 -0.00000 0.00000 0.00000 1.90854 A27 2.09069 -0.00000 -0.00000 0.00000 0.00000 2.09069 A28 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A29 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A30 2.08264 0.00000 -0.00000 0.00000 0.00000 2.08265 A31 2.12313 0.00000 0.00000 -0.00000 -0.00000 2.12313 A32 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A33 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A34 2.08744 -0.00000 -0.00000 0.00000 0.00000 2.08744 A35 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A36 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 A37 2.07869 0.00000 0.00000 -0.00000 -0.00000 2.07869 A38 2.15605 -0.00000 -0.00000 0.00000 0.00000 2.15605 A39 2.13387 -0.00000 0.00000 -0.00000 -0.00000 2.13386 A40 2.06601 0.00000 0.00000 -0.00000 -0.00000 2.06601 A41 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A42 2.10353 0.00000 -0.00000 0.00000 0.00000 2.10354 A43 2.23412 0.00000 0.00000 -0.00000 -0.00000 2.23412 A44 2.04391 0.00000 -0.00000 0.00000 0.00000 2.04391 A45 2.00499 -0.00000 -0.00000 -0.00000 -0.00000 2.00499 A46 1.96528 -0.00000 -0.00000 -0.00000 -0.00000 1.96528 A47 2.18492 -0.00000 -0.00000 0.00000 0.00000 2.18492 A48 2.13163 0.00000 0.00000 0.00000 0.00000 2.13163 A49 1.95048 0.00000 -0.00000 0.00000 0.00000 1.95048 A50 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A51 2.23309 -0.00000 0.00000 -0.00000 -0.00000 2.23309 A52 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A53 2.09431 0.00000 -0.00000 0.00000 0.00000 2.09431 A54 2.18353 0.00000 0.00000 0.00000 0.00000 2.18353 A55 2.12195 0.00000 0.00000 -0.00000 -0.00000 2.12195 A56 2.08575 -0.00000 0.00000 -0.00000 -0.00000 2.08575 A57 2.07549 0.00000 -0.00000 0.00000 0.00000 2.07549 A58 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A59 2.10133 0.00000 -0.00000 0.00000 0.00000 2.10133 A60 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A61 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A62 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A63 2.08921 0.00000 -0.00000 0.00000 0.00000 2.08921 A64 2.09048 0.00000 -0.00000 0.00000 0.00000 2.09048 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.09798 -0.00000 -0.00000 -0.00000 -0.00000 2.09798 A67 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A68 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08848 A69 2.10212 0.00000 -0.00000 0.00000 0.00000 2.10213 A70 2.10761 0.00000 -0.00000 0.00000 0.00000 2.10761 A71 2.07323 0.00000 0.00000 0.00000 0.00000 2.07324 A72 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A73 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 A74 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 D1 -0.01368 -0.00000 0.00000 -0.00001 -0.00001 -0.01369 D2 3.07280 0.00000 -0.00000 -0.00000 -0.00000 3.07280 D3 0.00467 0.00000 -0.00000 0.00001 0.00001 0.00468 D4 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D5 -2.98174 -0.00000 -0.00000 -0.00000 -0.00000 -2.98174 D6 -0.94079 -0.00000 -0.00000 0.00000 0.00000 -0.94079 D7 1.19993 0.00000 -0.00000 0.00000 0.00000 1.19993 D8 0.00406 -0.00000 -0.00000 -0.00001 -0.00001 0.00405 D9 3.13579 -0.00000 -0.00000 -0.00001 -0.00001 3.13578 D10 -0.01328 0.00000 0.00000 0.00002 0.00002 -0.01325 D11 3.13178 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D12 -0.01443 0.00000 0.00000 0.00002 0.00002 -0.01441 D13 -3.02629 0.00000 0.00000 0.00001 0.00001 -3.02628 D14 0.00644 -0.00000 -0.00000 -0.00001 -0.00001 0.00643 D15 -3.12548 -0.00000 -0.00000 -0.00001 -0.00001 -3.12549 D16 0.01846 -0.00000 -0.00000 -0.00003 -0.00003 0.01843 D17 -3.12640 -0.00000 -0.00000 -0.00000 -0.00000 -3.12640 D18 3.01520 -0.00000 -0.00000 -0.00001 -0.00001 3.01519 D19 -0.12966 0.00000 -0.00000 0.00001 0.00001 -0.12965 D20 1.71536 0.00000 -0.00000 0.00001 0.00001 1.71537 D21 -0.40064 -0.00000 -0.00000 0.00001 0.00001 -0.40063 D22 -2.48139 0.00000 -0.00000 0.00001 0.00001 -2.48138 D23 -1.26807 -0.00000 -0.00000 -0.00000 -0.00000 -1.26807 D24 2.89912 -0.00000 -0.00000 -0.00000 -0.00000 2.89911 D25 0.81836 0.00000 -0.00000 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-0.00000 -2.25969 D44 1.00888 0.00000 -0.00000 -0.00000 -0.00000 1.00888 D45 0.21304 0.00000 -0.00000 0.00002 0.00002 0.21306 D46 -2.94900 -0.00000 -0.00000 0.00001 0.00001 -2.94899 D47 -1.81625 0.00000 -0.00000 0.00003 0.00003 -1.81622 D48 1.30490 0.00000 -0.00000 0.00002 0.00002 1.30492 D49 2.37067 -0.00000 -0.00000 0.00002 0.00002 2.37069 D50 -0.79137 -0.00000 -0.00000 0.00001 0.00001 -0.79136 D51 -3.03520 -0.00000 0.00000 -0.00000 -0.00000 -3.03520 D52 0.03865 0.00000 -0.00000 0.00000 0.00000 0.03865 D53 -0.01752 0.00000 0.00000 -0.00000 -0.00000 -0.01752 D54 3.05633 0.00000 -0.00000 0.00001 0.00001 3.05633 D55 -0.00900 0.00000 -0.00000 0.00000 0.00000 -0.00899 D56 3.06754 0.00000 -0.00000 0.00000 0.00000 3.06754 D57 -3.02496 0.00000 0.00000 -0.00000 -0.00000 -3.02496 D58 0.05158 -0.00000 -0.00000 0.00000 0.00000 0.05158 D59 -3.13621 -0.00000 0.00000 -0.00000 0.00000 -3.13621 D60 -0.04146 -0.00000 0.00000 -0.00000 -0.00000 -0.04146 D61 0.07126 -0.00000 0.00000 -0.00001 -0.00001 0.07126 D62 -3.11717 -0.00000 0.00000 -0.00001 -0.00001 -3.11718 D63 -3.12379 -0.00000 -0.00000 0.00000 0.00000 -3.12379 D64 0.06552 0.00000 -0.00000 0.00000 0.00000 0.06552 D65 0.06510 -0.00000 -0.00000 0.00000 0.00000 0.06511 D66 -3.02877 0.00000 -0.00000 0.00000 0.00000 -3.02877 D67 -0.03050 0.00000 0.00000 -0.00000 -0.00000 -0.03050 D68 3.06107 -0.00000 0.00000 -0.00000 -0.00000 3.06107 D69 3.04742 -0.00000 -0.00000 0.00000 0.00000 3.04742 D70 -0.02740 -0.00000 0.00000 -0.00000 -0.00000 -0.02740 D71 0.03811 -0.00000 0.00000 -0.00002 -0.00002 0.03809 D72 3.11961 -0.00000 0.00000 -0.00001 -0.00001 3.11960 D73 -3.08342 -0.00000 0.00000 -0.00001 -0.00001 -3.08343 D74 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D75 0.00517 -0.00000 -0.00000 -0.00001 -0.00001 0.00516 D76 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D77 -3.12619 -0.00000 -0.00000 0.00000 0.00000 -3.12619 D78 0.00829 0.00000 -0.00000 0.00001 0.00001 0.00830 D79 -3.10371 0.00000 -0.00000 0.00001 0.00001 -3.10370 D80 0.03598 0.00000 -0.00000 0.00001 0.00001 0.03599 D81 0.04533 -0.00000 -0.00000 0.00001 0.00001 0.04534 D82 -3.09817 -0.00000 -0.00000 0.00001 0.00001 -3.09816 D83 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D84 0.00390 -0.00000 -0.00000 0.00000 0.00000 0.00391 D85 0.00155 0.00000 -0.00000 0.00000 0.00000 0.00155 D86 -3.13580 -0.00000 -0.00000 0.00000 0.00000 -3.13579 D87 -3.14119 -0.00000 -0.00000 0.00000 0.00000 -3.14119 D88 0.00040 0.00000 -0.00000 0.00000 0.00000 0.00040 D89 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 D93 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D94 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D95 -0.00034 -0.00000 -0.00000 0.00000 0.00000 -0.00034 D96 -3.14082 -0.00000 -0.00000 0.00000 0.00000 -3.14082 D97 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D98 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D99 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D102 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D103 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D104 -3.14112 -0.00000 -0.00000 0.00000 -0.00000 -3.14112 D105 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D106 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.655642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200226 5.351653 7.781187 2 9 0 0.040465 7.361008 1.083439 3 9 0 2.841851 10.170453 4.825658 4 8 0 2.577857 5.935172 5.057044 5 1 0 1.626649 5.763310 5.062608 6 7 0 4.923546 6.180825 1.628718 7 7 0 4.782633 8.221892 2.627419 8 7 0 4.642888 7.223056 3.542330 9 7 0 1.784590 7.730399 8.792140 10 7 0 0.050857 9.111297 16.070955 11 6 0 4.951563 7.535936 1.506795 12 6 0 4.716678 6.023350 2.923387 13 6 0 4.291849 7.527853 4.906940 14 6 0 2.775453 7.336293 5.162046 15 6 0 1.979767 8.100360 4.055242 16 6 0 1.297284 7.382743 3.071311 17 6 0 0.700338 8.067460 2.020952 18 6 0 0.721635 9.462978 1.946093 19 6 0 1.426616 10.135399 2.914735 20 6 0 2.058113 9.487981 3.939045 21 6 0 2.387321 7.853582 6.488631 22 6 0 2.104122 7.133081 7.633356 23 6 0 1.821360 5.506394 9.427249 24 6 0 1.636473 6.843573 9.793131 25 6 0 1.297653 7.309636 11.140873 26 6 0 1.179466 6.418995 12.217977 27 6 0 0.859046 6.876698 13.484772 28 6 0 0.649631 8.247575 13.699756 29 6 0 0.766779 9.147021 12.628551 30 6 0 1.087445 8.678483 11.366191 31 6 0 0.320577 8.722879 15.002343 32 1 0 5.110209 8.038495 0.562788 33 1 0 4.617160 5.089799 3.457944 34 1 0 1.273100 6.299827 3.071549 35 1 0 0.151423 9.959758 1.163652 36 1 0 2.329028 8.930968 6.601392 37 1 0 1.740667 4.628297 10.053431 38 1 0 1.342301 5.355691 12.071917 39 1 0 0.770027 6.182952 14.313719 40 1 0 0.605003 10.206373 12.796937 41 1 0 1.180702 9.365438 10.532150 42 1 0 4.580437 8.559499 5.101182 43 1 0 4.834213 6.861565 5.583465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318600 0.000000 3 F 5.689259 5.453892 0.000000 4 O 2.811415 4.925536 4.249804 0.000000 5 H 2.808759 4.571915 4.577747 0.966625 0.000000 6 N 6.779149 5.053181 5.520055 4.161253 4.778644 7 N 6.439599 5.060945 3.520764 3.999151 4.683483 8 N 5.238001 5.219912 3.684809 2.866594 3.679647 9 N 2.617864 7.912173 4.775420 4.219366 4.219454 10 N 9.352805 15.089375 11.634782 11.737961 11.613606 11 C 7.190893 4.932415 4.733542 4.560833 5.180836 12 C 5.511981 5.200165 4.932755 3.022388 3.767250 13 C 4.167977 5.720250 3.015366 2.344554 3.200178 14 C 3.336103 4.910784 2.854825 1.418876 1.950362 15 C 4.635370 3.624796 2.371079 2.459544 2.569295 16 C 5.208029 2.351957 3.637958 2.771004 2.587723 17 C 6.542597 1.346639 4.107922 4.158074 3.926682 18 C 7.289551 2.372012 3.645234 5.056579 4.921306 19 C 6.867682 3.601708 2.378181 4.853529 4.875298 20 C 5.647253 4.092603 1.366051 3.760653 3.914298 21 C 2.822297 5.913244 2.887900 2.401258 2.642234 22 C 1.790133 6.871102 4.201552 2.880415 2.951779 23 C 1.696174 8.730999 6.630950 4.455876 4.376530 24 C 2.567405 8.869820 6.098922 4.913442 4.852310 25 C 3.991970 10.135834 7.102870 6.367184 6.280499 26 C 4.676139 11.232214 8.454782 7.312218 7.199250 27 C 6.054371 12.437752 9.474207 8.652594 8.530047 28 C 6.769060 12.662090 9.340926 9.152143 9.040269 29 C 6.321118 11.704998 8.138703 8.421621 8.332609 30 C 5.015809 10.419544 6.934154 7.039348 6.965927 31 C 8.188001 13.988175 10.583819 10.572398 10.452905 32 H 8.233615 5.141243 5.278518 5.570917 6.128624 33 H 4.959895 5.634075 5.552963 2.725900 3.460016 34 H 4.892780 2.568671 4.529859 2.403655 2.092168 35 H 8.320096 2.602354 4.548965 6.102735 5.915093 36 H 3.770943 6.176577 2.225430 3.379604 3.590996 37 H 2.428484 9.529908 7.697903 5.231892 5.119529 38 H 4.375662 11.245564 8.828298 7.146386 7.026907 39 H 6.738732 13.302646 10.498377 9.434812 9.300159 40 H 7.160363 12.067345 8.279255 9.057662 8.977996 41 H 4.971690 9.726048 5.997625 6.610260 6.564303 42 H 4.810209 6.179804 2.386161 3.301419 4.067557 43 H 3.748027 6.593914 3.936053 2.495289 3.430149 6 7 8 9 10 6 N 0.000000 7 N 2.276668 0.000000 8 N 2.197026 1.361714 0.000000 9 N 7.973006 6.872671 5.998980 0.000000 10 N 15.521243 14.279685 13.476597 7.608802 0.000000 11 C 1.360874 1.324716 2.082445 7.946306 15.447118 12 C 1.320515 2.219355 1.351972 6.778895 14.288592 13 C 3.600037 2.432853 1.441628 4.628407 12.046931 14 C 4.293462 3.352223 2.474595 3.783478 11.383249 15 C 4.270652 3.147937 2.850431 4.755330 12.211472 16 C 4.083559 3.612322 3.382370 5.752061 13.173163 17 C 4.642060 4.129986 4.309444 6.865725 14.103687 18 C 5.341283 4.300721 4.789723 7.141432 14.145153 19 C 5.433325 3.873876 4.384065 6.360507 13.267540 20 C 4.948292 3.278164 3.459528 5.168795 12.302610 21 C 5.731431 4.558743 3.763753 2.384242 9.942929 22 C 6.701613 5.780946 4.815592 1.342262 8.906307 23 C 8.419947 7.898150 6.748350 2.313205 7.763300 24 C 8.826196 7.946416 6.946586 1.345505 6.860599 25 C 10.242187 9.244252 8.302767 2.435302 5.395016 26 C 11.234200 10.402502 9.375962 3.717838 4.834014 27 C 12.552705 11.622659 10.643758 4.858625 3.512114 28 C 12.971035 11.818588 10.962165 5.063626 2.593671 29 C 12.127381 10.816913 10.064059 4.214358 3.516243 30 C 10.759756 9.498897 8.716207 2.830303 4.837008 31 C 14.370220 13.164334 12.339520 6.457165 1.168567 32 H 2.149882 2.098486 3.124260 8.881267 16.347819 33 H 2.151808 3.244559 2.135080 6.591650 14.003985 34 H 3.927044 4.025967 3.525544 5.918895 13.356003 35 H 6.104898 5.158575 5.772427 8.113637 14.931768 36 H 6.246783 4.723922 4.198664 2.556786 9.741417 37 H 9.138756 8.792790 7.586179 3.349003 7.691770 38 H 11.070978 10.452251 9.334601 4.073303 5.636019 39 H 13.347695 12.523095 11.493637 5.823382 3.490027 40 H 12.632655 11.171833 10.528649 4.853893 3.496493 41 H 10.169648 8.761642 8.089136 2.462857 5.658578 42 H 4.223011 2.504869 2.054264 4.703970 11.880972 43 H 4.013903 3.254437 2.081710 4.511171 11.744328 11 12 13 14 15 11 C 0.000000 12 C 2.085622 0.000000 13 C 3.463563 2.525568 0.000000 14 C 4.258659 3.240952 1.549591 0.000000 15 C 3.955341 3.617423 2.529600 1.562667 0.000000 16 C 3.978056 3.682674 3.515396 2.560920 1.396022 17 C 4.315065 4.596059 4.638863 3.834993 2.403405 18 C 4.668914 5.361577 5.025709 4.368445 2.808582 19 C 4.600517 5.266264 4.356344 3.834679 2.397523 20 C 4.254218 4.483659 3.125460 2.576833 1.394680 21 C 5.612034 4.635367 2.497013 1.475826 2.479593 22 C 6.767936 5.499160 3.517860 2.568921 3.708638 23 C 8.755045 7.137951 5.533789 4.738226 5.967597 24 C 8.951679 7.573231 5.603047 4.794476 5.883939 25 C 10.306198 8.992849 6.919158 6.158812 7.162170 26 C 11.410771 9.952779 8.022952 7.292103 8.372437 27 C 12.674984 11.276187 9.262146 8.552872 9.574414 28 C 12.949183 11.731078 9.544494 8.845454 9.736919 29 C 11.991725 10.933858 8.641245 7.941172 8.721724 30 C 10.651034 9.565669 7.301650 6.568277 7.387858 31 C 14.317287 13.134472 10.914040 10.236234 11.089611 32 H 1.081149 3.128594 4.449958 5.205512 4.690494 33 H 3.146807 1.080358 2.854737 3.367875 4.046737 34 H 4.184197 3.457835 3.740262 2.775158 2.170011 35 H 5.388321 6.279612 6.088472 5.454838 3.893777 36 H 5.897349 5.261449 2.948316 2.194084 2.700884 37 H 9.581712 7.851137 6.434465 5.685919 6.934743 38 H 11.375502 9.773832 8.047051 7.329599 8.497449 39 H 13.540056 12.055754 10.134076 9.439547 10.506011 40 H 12.389154 11.484361 9.111496 8.440366 9.096290 41 H 9.951055 9.031387 6.685727 5.958076 6.647500 42 H 3.755667 3.345655 1.088718 2.181262 2.840472 43 H 4.133738 2.791494 1.093520 2.154404 3.466690 16 17 18 19 20 16 C 0.000000 17 C 1.388681 0.000000 18 C 2.434104 1.397686 0.000000 19 C 2.760137 2.367002 1.373832 0.000000 20 C 2.400801 2.745999 2.399720 1.366436 0.000000 21 C 3.617726 4.780356 5.098952 4.347686 3.046314 22 C 4.639566 5.860269 6.299575 5.633676 4.381279 23 C 6.647804 7.916374 8.534146 7.999772 6.784503 24 C 6.751935 7.923447 8.323113 7.628400 6.437469 25 C 8.069893 9.170825 9.461112 8.698902 7.562395 26 C 9.198053 10.340517 10.723201 10.021130 8.873072 27 C 10.434956 11.526589 11.825770 11.075511 9.968825 28 C 10.683222 11.680303 11.816556 10.976532 9.939513 29 C 9.733188 10.662599 10.687225 9.786240 8.791548 30 C 8.398096 9.373190 9.459783 8.582817 7.533923 31 C 12.045724 13.003473 13.083358 12.220017 11.225016 32 H 4.610975 4.644787 4.816873 4.847424 4.776548 33 H 4.053227 5.125710 6.048595 5.994391 5.111182 34 H 1.083186 2.134557 3.402394 3.841844 3.396045 35 H 3.404874 2.148735 1.088185 2.173306 3.400124 36 H 3.990359 4.937480 4.953641 3.982015 2.733451 37 H 7.518881 8.799480 9.494287 9.021517 7.816842 38 H 9.226152 10.430134 10.944740 10.329893 9.150509 39 H 11.318535 12.436573 12.795276 12.082623 10.964317 40 H 10.150859 10.986623 10.876905 9.916552 9.004991 41 H 7.720672 8.622991 8.598873 7.660177 6.652360 42 H 4.035371 4.978462 5.065689 4.148566 2.928269 43 H 4.369487 5.588793 6.075453 5.426954 4.160398 21 22 23 24 25 21 C 0.000000 22 C 1.381926 0.000000 23 C 3.803299 2.438057 0.000000 24 C 3.536045 2.228708 1.398607 0.000000 25 C 4.809013 3.603364 2.542136 1.465749 0.000000 26 C 6.028462 4.731136 3.005499 2.503796 1.402627 27 C 7.227442 5.987906 4.389450 3.772758 2.423567 28 C 7.427996 6.337101 5.209735 4.266942 2.801347 29 C 6.480568 5.549452 4.961315 3.755243 2.423015 30 C 5.114757 4.166048 3.789495 2.478476 1.403103 31 C 8.804000 7.746642 6.609070 5.692035 4.226451 32 H 6.524104 7.736231 9.788092 9.934482 11.267773 33 H 4.668591 5.284356 6.604745 7.217674 8.658763 34 H 3.915622 4.711157 6.428457 6.753323 8.132300 35 H 6.147407 7.325313 9.534578 9.294294 10.386622 36 H 1.084838 2.085169 4.468882 3.876087 4.929436 37 H 4.850611 3.501829 1.081512 2.232949 2.927177 38 H 6.205208 4.841519 2.691928 2.737370 2.164887 39 H 8.163250 6.878212 5.043869 4.650039 3.408044 40 H 6.964697 6.193145 5.909663 4.625495 3.407844 41 H 4.482374 3.773476 4.064907 2.667147 2.147217 42 H 2.689441 3.818207 5.970663 5.798768 6.986894 43 H 2.791184 3.424788 5.068378 5.286507 6.602485 26 27 28 29 30 26 C 0.000000 27 C 1.384533 0.000000 28 C 2.412488 1.403344 0.000000 29 C 2.789446 2.428167 1.403641 0.000000 30 C 2.416462 2.790516 2.413066 1.384163 0.000000 31 C 3.714603 2.449767 1.425105 2.452322 3.716404 32 H 12.406327 13.652833 13.875172 12.871553 11.545811 33 H 9.503824 10.856044 11.428365 10.741811 9.374322 34 H 9.147684 10.437406 10.823180 9.984948 8.630966 35 H 11.652981 12.720691 12.662294 11.510131 10.325193 36 H 6.259195 7.332243 7.326266 6.230084 4.930374 37 H 2.864751 4.196029 5.252163 5.291367 4.307440 38 H 1.085571 2.131468 3.390080 3.874952 3.406456 39 H 2.148370 1.084602 2.157339 3.409620 3.875093 40 H 3.874201 3.409456 2.157305 1.084782 2.148076 41 H 3.394634 3.874954 3.400792 2.148008 1.084541 42 H 8.172951 9.325511 9.459599 8.458750 7.173945 43 H 7.587476 8.844933 9.236121 8.449886 7.125966 31 32 33 34 35 31 C 0.000000 32 H 15.228583 0.000000 33 H 12.842626 4.161711 0.000000 34 H 12.211566 4.903086 3.577178 0.000000 35 H 13.894886 5.351808 6.994504 4.277069 0.000000 36 H 8.640206 6.707922 5.465473 4.527437 5.947217 37 H 6.578297 10.632760 7.210246 7.194395 10.487056 38 H 4.579222 12.403815 9.219323 9.050017 11.899827 39 H 2.669726 14.538512 11.569065 11.254028 13.695664 40 H 2.673101 13.216315 11.379522 10.501935 11.644736 41 H 4.597318 10.797684 8.951799 8.066416 9.443589 42 H 10.779893 4.598818 3.839323 4.490435 6.089420 43 H 10.609084 5.164159 2.775627 4.393951 7.145773 36 37 38 39 40 36 H 0.000000 37 H 5.547587 0.000000 38 H 6.609302 2.182219 0.000000 39 H 8.334390 4.637795 2.457140 0.000000 40 H 6.556195 6.319136 4.959675 4.302996 0.000000 41 H 4.118042 4.794083 4.298263 4.959550 2.483518 42 H 2.730835 6.931336 8.327128 10.248807 8.817081 43 H 3.405078 5.876914 7.520712 9.653779 9.006005 41 42 43 41 H 0.000000 42 H 6.457797 0.000000 43 H 6.641310 1.783250 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): 0.3457959 0.0570052 0.0542759 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 2809.8795371151 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.000021 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3390 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2670 2462. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539469 A.U. after 5 cycles NFock= 5 Conv=0.66D-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 0.000001352 0.000000752 0.000001192 2 9 0.000001450 -0.000003684 -0.000000967 3 9 -0.000001521 -0.000001057 -0.000001731 4 8 0.000002342 -0.000000051 0.000000386 5 1 0.000000700 -0.000001028 0.000000530 6 7 0.000003285 -0.000000444 0.000000916 7 7 -0.000000474 -0.000000469 0.000000329 8 7 0.000002948 0.000000167 0.000000471 9 7 -0.000000406 0.000000600 -0.000000217 10 7 -0.000003276 0.000002226 -0.000001287 11 6 0.000001645 -0.000000412 0.000001130 12 6 0.000000161 0.000000449 0.000001807 13 6 0.000000535 0.000000343 0.000000914 14 6 -0.000000107 -0.000000540 0.000000430 15 6 0.000000640 -0.000000843 -0.000000631 16 6 0.000001204 -0.000001996 -0.000000289 17 6 0.000001558 -0.000001895 0.000000193 18 6 0.000000515 -0.000002980 -0.000000978 19 6 -0.000000689 -0.000002069 -0.000001668 20 6 0.000000979 -0.000000807 0.000000818 21 6 0.000000290 -0.000000372 -0.000000163 22 6 -0.000000224 -0.000000025 -0.000000023 23 6 0.000000143 0.000000629 0.000000005 24 6 -0.000000312 0.000001012 0.000000582 25 6 -0.000001028 0.000001477 -0.000000222 26 6 -0.000000955 0.000001640 0.000000303 27 6 -0.000001467 0.000002156 -0.000000244 28 6 -0.000002073 0.000001530 -0.000001094 29 6 -0.000002503 0.000001138 -0.000000615 30 6 -0.000001784 0.000000625 -0.000000811 31 6 -0.000003202 0.000002213 -0.000000615 32 1 0.000001682 -0.000000742 0.000000354 33 1 0.000002261 -0.000000265 0.000001840 34 1 0.000001710 -0.000002135 0.000000148 35 1 0.000000309 -0.000003058 -0.000001594 36 1 -0.000000667 0.000000131 -0.000000324 37 1 0.000000672 0.000000596 0.000001261 38 1 -0.000000197 0.000001153 0.000000509 39 1 -0.000001344 0.000001835 0.000000343 40 1 -0.000003111 0.000001588 -0.000001387 41 1 -0.000001968 0.000001022 -0.000001113 42 1 0.000000043 0.000000883 0.000000362 43 1 0.000000884 0.000000709 0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001350 RMS 0.000000215 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= -1.68D-11 DEPred=-6.66D-11 R= 2.53D-01 Trust test= 2.53D-01 RLast= 8.66D-05 DXMaxT set to 2.85D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00128 0.00380 0.00628 0.00926 0.01168 Eigenvalues --- 0.01222 0.01541 0.01553 0.01685 0.01798 Eigenvalues --- 0.01821 0.01831 0.01994 0.02041 0.02047 Eigenvalues --- 0.02098 0.02119 0.02127 0.02142 0.02169 Eigenvalues --- 0.02173 0.02194 0.02205 0.02212 0.02215 Eigenvalues --- 0.02262 0.02303 0.02316 0.02445 0.02464 Eigenvalues --- 0.02469 0.03184 0.03731 0.04539 0.05095 Eigenvalues --- 0.05529 0.06403 0.06631 0.06972 0.07469 Eigenvalues --- 0.08301 0.08365 0.09307 0.12750 0.14529 Eigenvalues --- 0.15534 0.15771 0.15920 0.15985 0.16000 Eigenvalues --- 0.16005 0.16008 0.16018 0.16035 0.16074 Eigenvalues --- 0.16446 0.17659 0.20375 0.21475 0.22058 Eigenvalues --- 0.22637 0.22942 0.23406 0.23597 0.23743 Eigenvalues --- 0.23956 0.24432 0.24568 0.24899 0.24958 Eigenvalues --- 0.24992 0.25005 0.25317 0.26030 0.26186 Eigenvalues --- 0.26270 0.28642 0.32423 0.33471 0.34126 Eigenvalues --- 0.34259 0.34677 0.34851 0.35029 0.35069 Eigenvalues --- 0.35140 0.35187 0.35299 0.35440 0.35602 Eigenvalues --- 0.35828 0.36215 0.36469 0.37825 0.38852 Eigenvalues --- 0.40110 0.41392 0.41539 0.41781 0.42296 Eigenvalues --- 0.43620 0.44204 0.44600 0.45141 0.45212 Eigenvalues --- 0.46123 0.46505 0.46670 0.47323 0.49104 Eigenvalues --- 0.49417 0.50896 0.51176 0.51644 0.52520 Eigenvalues --- 0.53176 0.53982 0.54507 0.55130 0.56168 Eigenvalues --- 0.58918 0.65656 1.22508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.78537098D-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= 1.27690383D-03 Quartic linear search produced a step of -0.43366. Iteration 1 RMS(Cart)= 0.00001451 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 3.38286 -0.00000 -0.00000 -0.00000 -0.00000 3.38286 R2 3.20530 -0.00000 0.00000 -0.00000 -0.00000 3.20530 R3 2.54478 0.00000 0.00000 0.00000 0.00000 2.54478 R4 2.58146 -0.00000 -0.00000 -0.00000 -0.00000 2.58146 R5 1.82666 0.00000 0.00000 0.00000 0.00000 1.82666 R6 2.68129 -0.00000 -0.00000 0.00000 -0.00000 2.68128 R7 2.57168 0.00000 -0.00000 0.00000 0.00000 2.57168 R8 2.49541 0.00000 -0.00000 0.00000 0.00000 2.49541 R9 2.57327 -0.00000 -0.00000 0.00000 -0.00000 2.57327 R10 2.50335 -0.00000 0.00000 -0.00000 0.00000 2.50335 R11 2.55486 -0.00000 0.00000 -0.00000 -0.00000 2.55486 R12 2.72428 0.00000 -0.00000 0.00000 0.00000 2.72428 R13 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R14 2.54264 0.00000 -0.00000 0.00000 0.00000 2.54264 R15 2.20827 -0.00000 -0.00000 -0.00000 -0.00000 2.20827 R16 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R17 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R18 2.92830 -0.00000 -0.00000 0.00000 0.00000 2.92830 R19 2.05738 0.00000 -0.00000 0.00000 0.00000 2.05738 R20 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 R21 2.95301 -0.00000 0.00000 -0.00000 0.00000 2.95301 R22 2.78891 -0.00000 -0.00000 -0.00000 -0.00000 2.78891 R23 2.63810 0.00000 -0.00000 0.00000 0.00000 2.63810 R24 2.63556 -0.00000 -0.00000 0.00000 -0.00000 2.63556 R25 2.62423 -0.00000 0.00000 -0.00000 -0.00000 2.62423 R26 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R27 2.64124 -0.00000 0.00000 -0.00000 -0.00000 2.64124 R28 2.59617 -0.00000 -0.00000 -0.00000 -0.00000 2.59617 R29 2.05637 0.00000 -0.00000 0.00000 0.00000 2.05637 R30 2.58219 0.00000 0.00000 0.00000 0.00000 2.58219 R31 2.61146 0.00000 0.00000 0.00000 0.00000 2.61146 R32 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R33 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R34 2.04376 0.00000 -0.00000 0.00000 0.00000 2.04376 R35 2.76986 -0.00000 0.00000 -0.00000 -0.00000 2.76986 R36 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R37 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R38 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R39 2.05143 0.00000 -0.00000 0.00000 0.00000 2.05143 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R42 2.65250 -0.00000 -0.00000 -0.00000 -0.00000 2.65250 R43 2.69306 0.00000 -0.00000 0.00000 0.00000 2.69306 R44 2.61569 0.00000 -0.00000 0.00000 0.00000 2.61569 R45 2.04994 0.00000 -0.00000 0.00000 0.00000 2.04994 R46 2.04949 0.00000 -0.00000 0.00000 0.00000 2.04949 A1 1.54816 0.00000 -0.00000 0.00000 0.00000 1.54816 A2 1.88829 -0.00000 0.00000 -0.00000 -0.00000 1.88829 A3 1.78218 -0.00000 0.00000 -0.00000 -0.00000 1.78218 A4 1.77382 0.00000 -0.00000 0.00000 0.00000 1.77382 A5 1.91528 0.00000 0.00000 -0.00000 0.00000 1.91528 A6 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A7 2.25784 -0.00000 -0.00000 -0.00000 -0.00000 2.25784 A8 1.95536 0.00000 -0.00000 0.00000 0.00000 1.95536 A9 2.02329 -0.00000 0.00000 -0.00000 -0.00000 2.02329 A10 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14613 A11 2.11372 0.00000 -0.00000 0.00000 0.00000 2.11372 A12 1.93005 -0.00000 -0.00000 0.00000 -0.00000 1.93005 A13 2.21754 0.00000 -0.00000 0.00000 0.00000 2.21754 A14 2.13559 -0.00000 0.00000 -0.00000 -0.00000 2.13559 A15 1.94763 -0.00000 -0.00000 0.00000 -0.00000 1.94763 A16 1.88040 0.00000 0.00000 -0.00000 0.00000 1.88040 A17 1.91349 0.00000 -0.00000 -0.00000 -0.00000 1.91348 A18 1.92534 0.00000 -0.00000 0.00000 0.00000 1.92534 A19 1.88408 0.00000 -0.00000 0.00000 -0.00000 1.88408 A20 1.91295 -0.00000 0.00000 0.00000 0.00000 1.91295 A21 1.81952 0.00000 0.00000 -0.00000 0.00000 1.81952 A22 1.93854 -0.00000 0.00000 -0.00000 -0.00000 1.93853 A23 1.95629 0.00000 0.00000 -0.00000 0.00000 1.95629 A24 1.89782 -0.00000 -0.00000 0.00000 -0.00000 1.89782 A25 1.94122 -0.00000 0.00000 -0.00000 -0.00000 1.94122 A26 1.90854 0.00000 -0.00000 0.00000 0.00000 1.90854 A27 2.09069 -0.00000 -0.00000 0.00000 -0.00000 2.09069 A28 2.11400 -0.00000 -0.00000 0.00000 -0.00000 2.11400 A29 2.07166 0.00000 0.00000 -0.00000 0.00000 2.07166 A30 2.08265 -0.00000 -0.00000 0.00000 -0.00000 2.08265 A31 2.12313 0.00000 0.00000 0.00000 0.00000 2.12313 A32 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A33 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A34 2.08744 -0.00000 -0.00000 0.00000 -0.00000 2.08744 A35 2.12500 0.00000 -0.00000 0.00000 0.00000 2.12500 A36 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A37 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A38 2.15605 -0.00000 -0.00000 -0.00000 -0.00000 2.15605 A39 2.13386 0.00000 0.00000 0.00000 0.00000 2.13386 A40 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A41 2.11177 0.00000 0.00000 -0.00000 0.00000 2.11177 A42 2.10354 -0.00000 -0.00000 -0.00000 -0.00000 2.10353 A43 2.23412 0.00000 0.00000 0.00000 0.00000 2.23412 A44 2.04391 -0.00000 -0.00000 0.00000 -0.00000 2.04391 A45 2.00499 -0.00000 0.00000 -0.00000 -0.00000 2.00499 A46 1.96528 -0.00000 0.00000 -0.00000 -0.00000 1.96528 A47 2.18492 0.00000 -0.00000 0.00000 0.00000 2.18492 A48 2.13163 -0.00000 -0.00000 0.00000 -0.00000 2.13163 A49 1.95048 -0.00000 -0.00000 0.00000 -0.00000 1.95048 A50 2.09957 0.00000 0.00000 -0.00000 -0.00000 2.09957 A51 2.23309 0.00000 0.00000 0.00000 0.00000 2.23309 A52 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A53 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09431 A54 2.18353 0.00000 -0.00000 0.00000 0.00000 2.18353 A55 2.12195 -0.00000 0.00000 -0.00000 0.00000 2.12195 A56 2.08575 0.00000 0.00000 -0.00000 0.00000 2.08575 A57 2.07549 -0.00000 -0.00000 0.00000 -0.00000 2.07549 A58 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A59 2.10133 -0.00000 -0.00000 0.00000 -0.00000 2.10133 A60 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A61 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A62 2.10231 -0.00000 0.00000 -0.00000 0.00000 2.10231 A63 2.08921 -0.00000 -0.00000 0.00000 0.00000 2.08921 A64 2.09048 0.00000 -0.00000 0.00000 0.00000 2.09048 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A67 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A68 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A69 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A70 2.10761 -0.00000 -0.00000 0.00000 -0.00000 2.10761 A71 2.07324 0.00000 -0.00000 0.00000 0.00000 2.07324 A72 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 A74 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 -0.01369 0.00000 0.00000 0.00000 0.00001 -0.01368 D2 3.07280 0.00000 0.00000 0.00000 0.00000 3.07280 D3 0.00468 -0.00000 -0.00000 -0.00000 -0.00001 0.00467 D4 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D5 -2.98174 -0.00000 0.00000 -0.00000 -0.00000 -2.98174 D6 -0.94079 -0.00000 -0.00000 -0.00000 -0.00000 -0.94079 D7 1.19993 0.00000 -0.00000 -0.00000 -0.00000 1.19993 D8 0.00405 0.00000 0.00000 -0.00000 0.00000 0.00406 D9 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D10 -0.01325 -0.00000 -0.00001 -0.00000 -0.00001 -0.01327 D11 3.13177 0.00000 0.00000 -0.00000 0.00000 3.13177 D12 -0.01441 -0.00000 -0.00001 -0.00000 -0.00001 -0.01443 D13 -3.02628 -0.00000 -0.00000 0.00000 -0.00000 -3.02628 D14 0.00643 0.00000 0.00000 0.00000 0.00001 0.00644 D15 -3.12549 0.00000 0.00000 0.00000 0.00001 -3.12548 D16 0.01843 0.00000 0.00001 0.00000 0.00002 0.01845 D17 -3.12640 0.00000 0.00000 0.00000 0.00000 -3.12640 D18 3.01519 0.00000 0.00001 -0.00000 0.00000 3.01519 D19 -0.12965 -0.00000 -0.00000 -0.00000 -0.00001 -0.12966 D20 1.71537 -0.00000 -0.00000 -0.00001 -0.00001 1.71536 D21 -0.40063 -0.00000 -0.00001 -0.00001 -0.00001 -0.40064 D22 -2.48138 -0.00000 -0.00001 -0.00000 -0.00001 -2.48139 D23 -1.26807 0.00000 0.00000 0.00000 0.00000 -1.26807 D24 2.89911 0.00000 0.00000 0.00000 0.00000 2.89912 D25 0.81836 0.00000 0.00000 0.00000 0.00000 0.81836 D26 0.01910 -0.00000 -0.00000 -0.00000 -0.00001 0.01909 D27 -3.06931 -0.00000 0.00000 -0.00000 -0.00000 -3.06932 D28 -0.01587 0.00000 -0.00000 0.00000 0.00000 -0.01586 D29 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D30 1.18933 -0.00000 -0.00000 -0.00000 -0.00000 1.18933 D31 -0.87965 0.00000 -0.00000 0.00000 -0.00000 -0.87965 D32 -2.98226 -0.00000 0.00000 -0.00000 -0.00000 -2.98226 D33 -3.00418 -0.00000 -0.00000 -0.00000 -0.00000 -3.00418 D34 1.21002 0.00000 -0.00000 0.00000 -0.00000 1.21002 D35 -0.89259 -0.00000 0.00000 -0.00000 -0.00000 -0.89259 D36 -0.91441 -0.00000 -0.00000 -0.00000 -0.00000 -0.91441 D37 -2.98339 0.00000 -0.00000 0.00000 -0.00000 -2.98339 D38 1.19719 0.00000 0.00000 -0.00000 -0.00000 1.19718 D39 -0.09162 0.00000 0.00000 0.00000 0.00000 -0.09162 D40 -3.10623 0.00000 0.00000 -0.00000 0.00000 -3.10623 D41 1.90081 0.00000 0.00000 -0.00000 0.00000 1.90081 D42 -1.11380 0.00000 0.00000 -0.00000 0.00000 -1.11380 D43 -2.25969 -0.00000 0.00000 -0.00000 -0.00000 -2.25970 D44 1.00888 -0.00000 0.00000 -0.00000 -0.00000 1.00888 D45 0.21306 0.00000 -0.00001 0.00000 -0.00001 0.21305 D46 -2.94899 0.00000 -0.00001 0.00000 -0.00000 -2.94900 D47 -1.81622 -0.00000 -0.00001 0.00001 -0.00001 -1.81622 D48 1.30492 -0.00000 -0.00001 0.00000 -0.00001 1.30491 D49 2.37069 0.00000 -0.00001 0.00000 -0.00000 2.37069 D50 -0.79136 0.00000 -0.00001 0.00000 -0.00000 -0.79136 D51 -3.03520 0.00000 0.00000 -0.00000 0.00000 -3.03520 D52 0.03865 0.00000 -0.00000 0.00000 0.00000 0.03865 D53 -0.01752 -0.00000 0.00000 -0.00000 0.00000 -0.01752 D54 3.05633 -0.00000 -0.00000 0.00000 0.00000 3.05633 D55 -0.00899 0.00000 -0.00000 0.00000 0.00000 -0.00899 D56 3.06754 -0.00000 -0.00000 0.00000 -0.00000 3.06754 D57 -3.02496 0.00000 0.00000 0.00000 0.00000 -3.02496 D58 0.05158 -0.00000 -0.00000 -0.00000 -0.00000 0.05158 D59 -3.13621 -0.00000 -0.00000 -0.00000 -0.00000 -3.13622 D60 -0.04146 0.00000 0.00000 0.00000 0.00000 -0.04146 D61 0.07126 -0.00000 0.00000 -0.00000 -0.00000 0.07126 D62 -3.11718 0.00000 0.00000 -0.00000 0.00000 -3.11717 D63 -3.12379 -0.00000 -0.00000 0.00000 -0.00000 -3.12379 D64 0.06552 -0.00000 -0.00000 0.00000 -0.00000 0.06552 D65 0.06511 -0.00000 -0.00000 -0.00000 -0.00000 0.06510 D66 -3.02877 -0.00000 -0.00000 -0.00000 -0.00000 -3.02877 D67 -0.03050 0.00000 0.00000 0.00000 0.00000 -0.03050 D68 3.06107 0.00000 0.00000 0.00000 0.00000 3.06107 D69 3.04742 -0.00000 -0.00000 -0.00000 -0.00000 3.04742 D70 -0.02740 0.00000 0.00000 -0.00000 0.00000 -0.02740 D71 0.03809 0.00000 0.00001 -0.00000 0.00000 0.03809 D72 3.11960 -0.00000 0.00001 -0.00000 0.00000 3.11960 D73 -3.08343 0.00000 0.00000 -0.00000 0.00000 -3.08343 D74 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D75 0.00516 0.00000 0.00000 0.00000 0.00000 0.00517 D76 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D77 -3.12619 0.00000 -0.00000 -0.00000 -0.00000 -3.12619 D78 0.00830 -0.00000 -0.00000 -0.00000 -0.00000 0.00829 D79 -3.10370 -0.00000 -0.00001 -0.00001 -0.00002 -3.10371 D80 0.03599 -0.00000 -0.00001 -0.00001 -0.00002 0.03598 D81 0.04534 0.00000 -0.00000 -0.00001 -0.00002 0.04532 D82 -3.09816 0.00000 -0.00000 -0.00001 -0.00002 -3.09817 D83 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D84 0.00391 0.00000 -0.00000 -0.00000 -0.00000 0.00390 D85 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D86 -3.13579 -0.00000 -0.00000 -0.00000 -0.00000 -3.13580 D87 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D88 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 D89 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D90 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D93 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D94 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D95 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D96 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D97 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D98 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 D99 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D100 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D102 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D103 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D104 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14123 0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D106 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.115358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200239 5.351652 7.781190 2 9 0 0.040460 7.360999 1.083446 3 9 0 2.841847 10.170454 4.825656 4 8 0 2.577867 5.935173 5.057043 5 1 0 1.626660 5.763307 5.062611 6 7 0 4.923551 6.180827 1.628717 7 7 0 4.782617 8.221898 2.627409 8 7 0 4.642890 7.223063 3.542326 9 7 0 1.784599 7.730398 8.792142 10 7 0 0.050848 9.111300 16.070952 11 6 0 4.951553 7.535938 1.506788 12 6 0 4.716682 6.023356 2.923386 13 6 0 4.291853 7.527861 4.906936 14 6 0 2.775458 7.336293 5.162047 15 6 0 1.979767 8.100359 4.055244 16 6 0 1.297284 7.382739 3.071315 17 6 0 0.700334 8.067454 2.020958 18 6 0 0.721627 9.462971 1.946097 19 6 0 1.426608 10.135394 2.914737 20 6 0 2.058109 9.487980 3.939047 21 6 0 2.387329 7.853580 6.488633 22 6 0 2.104131 7.133079 7.633358 23 6 0 1.821362 5.506392 9.427251 24 6 0 1.636477 6.843571 9.793133 25 6 0 1.297655 7.309635 11.140873 26 6 0 1.179442 6.418992 12.217973 27 6 0 0.859019 6.876696 13.484767 28 6 0 0.649627 8.247575 13.699755 29 6 0 0.766800 9.147024 12.628554 30 6 0 1.087468 8.678484 11.366195 31 6 0 0.320569 8.722881 15.002341 32 1 0 5.110194 8.038494 0.562778 33 1 0 4.617172 5.089806 3.457949 34 1 0 1.273102 6.299823 3.071553 35 1 0 0.151413 9.959750 1.163656 36 1 0 2.329038 8.930967 6.601396 37 1 0 1.740669 4.628294 10.053432 38 1 0 1.342258 5.355685 12.071910 39 1 0 0.769981 6.182948 14.313711 40 1 0 0.605040 10.206378 12.796943 41 1 0 1.180745 9.365441 10.532157 42 1 0 4.580436 8.559509 5.101177 43 1 0 4.834222 6.861575 5.583461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318600 0.000000 3 F 5.689262 5.453892 0.000000 4 O 2.811420 4.925534 4.249803 0.000000 5 H 2.808758 4.571915 4.577747 0.966625 0.000000 6 N 6.779151 5.053188 5.520057 4.161249 4.778644 7 N 6.439600 5.060931 3.520759 3.999143 4.683475 8 N 5.238005 5.219912 3.684806 2.866592 3.679647 9 N 2.617864 7.912172 4.775422 4.219369 4.219453 10 N 9.352806 15.089367 11.634783 11.737964 11.613604 11 C 7.190894 4.932409 4.733541 4.560827 5.180832 12 C 5.511981 5.200166 4.932753 3.022382 3.767246 13 C 4.167982 5.720250 3.015364 2.344554 3.200178 14 C 3.336104 4.910785 2.854826 1.418875 1.950361 15 C 4.635372 3.624796 2.371078 2.459543 2.569296 16 C 5.208029 2.351957 3.637958 2.771003 2.587723 17 C 6.542597 1.346640 4.107922 4.158072 3.926682 18 C 7.289551 2.372012 3.645233 5.056577 4.921307 19 C 6.867682 3.601708 2.378180 4.853528 4.875298 20 C 5.647254 4.092604 1.366050 3.760651 3.914299 21 C 2.822296 5.913246 2.887902 2.401259 2.642234 22 C 1.790133 6.871102 4.201555 2.880418 2.951778 23 C 1.696174 8.730994 6.630953 4.455881 4.376527 24 C 2.567404 8.869817 6.098926 4.913446 4.852309 25 C 3.991970 10.135829 7.102872 6.367188 6.280497 26 C 4.676140 11.232201 8.454786 7.312222 7.199245 27 C 6.054372 12.437739 9.474210 8.652598 8.530042 28 C 6.769060 12.662083 9.340927 9.152147 9.040267 29 C 6.321118 11.704998 8.138701 8.421624 8.332610 30 C 5.015809 10.419546 6.934153 7.039351 6.965928 31 C 8.188001 13.988167 10.583819 10.572402 10.452903 32 H 8.233616 5.141235 5.278520 5.570911 6.128620 33 H 4.959894 5.634082 5.552961 2.725896 3.460016 34 H 4.892780 2.568671 4.529859 2.403654 2.092168 35 H 8.320097 2.602355 4.548964 6.102734 5.915095 36 H 3.770942 6.176581 2.225433 3.379604 3.590997 37 H 2.428484 9.529902 7.697907 5.231896 5.119526 38 H 4.375663 11.245546 8.828305 7.146391 7.026899 39 H 6.738733 13.302629 10.498382 9.434817 9.300153 40 H 7.160363 12.067350 8.279252 9.057665 8.977999 41 H 4.971689 9.726057 5.997621 6.610263 6.564308 42 H 4.810214 6.179804 2.386157 3.301419 4.067557 43 H 3.748033 6.593915 3.936052 2.495290 3.430150 6 7 8 9 10 6 N 0.000000 7 N 2.276668 0.000000 8 N 2.197026 1.361714 0.000000 9 N 7.973006 6.872671 5.998981 0.000000 10 N 15.521245 14.279689 13.476600 7.608802 0.000000 11 C 1.360874 1.324716 2.082445 7.946306 15.447121 12 C 1.320515 2.219354 1.351972 6.778892 14.288592 13 C 3.600036 2.432854 1.441628 4.628408 12.046935 14 C 4.293463 3.352219 2.474595 3.783478 11.383249 15 C 4.270655 3.147928 2.850431 4.755330 12.211469 16 C 4.083564 3.612310 3.382370 5.752060 13.173158 17 C 4.642066 4.129972 4.309444 6.865724 14.103680 18 C 5.341288 4.300707 4.789721 7.141432 14.145146 19 C 5.433328 3.873864 4.384063 6.360507 13.267534 20 C 4.948296 3.278155 3.459527 5.168794 12.302606 21 C 5.731431 4.558740 3.763752 2.384242 9.942929 22 C 6.701613 5.780946 4.815593 1.342262 8.906307 23 C 8.419950 7.898154 6.748357 2.313205 7.763302 24 C 8.826198 7.946419 6.946591 1.345505 6.860599 25 C 10.242189 9.244255 8.302772 2.435302 5.395016 26 C 11.234207 10.402512 9.375972 3.717838 4.834014 27 C 12.552712 11.622668 10.643768 4.858626 3.512114 28 C 12.971038 11.818591 10.962169 5.063625 2.593671 29 C 12.127379 10.816911 10.064057 4.214358 3.516243 30 C 10.759754 9.498894 8.716204 2.830303 4.837008 31 C 14.370222 13.164338 12.339524 6.457165 1.168566 32 H 2.149882 2.098486 3.124261 8.881268 16.347824 33 H 2.151809 3.244559 2.135080 6.591646 14.003984 34 H 3.927049 4.025957 3.525545 5.918894 13.355998 35 H 6.104903 5.158561 5.772425 8.113637 14.931760 36 H 6.246783 4.723918 4.198661 2.556785 9.741415 37 H 9.138759 8.792795 7.586186 3.349004 7.691773 38 H 11.070989 10.452265 9.334617 4.073304 5.636019 39 H 13.347705 12.523107 11.493651 5.823382 3.490027 40 H 12.632650 11.171827 10.528643 4.853892 3.496493 41 H 10.169641 8.761633 8.089127 2.462856 5.658578 42 H 4.223012 2.504873 2.054265 4.703971 11.880976 43 H 4.013900 3.254440 2.081709 4.511173 11.744335 11 12 13 14 15 11 C 0.000000 12 C 2.085622 0.000000 13 C 3.463564 2.525566 0.000000 14 C 4.258658 3.240949 1.549591 0.000000 15 C 3.955340 3.617422 2.529600 1.562668 0.000000 16 C 3.978052 3.682674 3.515396 2.560921 1.396022 17 C 4.315061 4.596060 4.638862 3.834994 2.403405 18 C 4.668910 5.361577 5.025707 4.368445 2.808582 19 C 4.600514 5.266262 4.356342 3.834679 2.397522 20 C 4.254218 4.483658 3.125458 2.576834 1.394680 21 C 5.612033 4.635362 2.497011 1.475825 2.479594 22 C 6.767937 5.499158 3.517862 2.568921 3.708638 23 C 8.755049 7.137953 5.533796 4.738228 5.967597 24 C 8.951682 7.573231 5.603052 4.794477 5.883939 25 C 10.306201 8.992850 6.919163 6.158813 7.162169 26 C 11.410779 9.952785 8.022964 7.292105 8.372434 27 C 12.674992 11.276192 9.262157 8.552874 9.574410 28 C 12.949187 11.731078 9.544499 8.845454 9.736916 29 C 11.991724 10.933853 8.641243 7.941171 8.721723 30 C 10.651032 9.565663 7.301647 6.568276 7.387857 31 C 14.317290 13.134473 10.914044 10.236235 11.089608 32 H 1.081150 3.128595 4.449960 5.205512 4.690492 33 H 3.146808 1.080359 2.854734 3.367872 4.046738 34 H 4.184193 3.457836 3.740263 2.775159 2.170012 35 H 5.388316 6.279612 6.088471 5.454839 3.893777 36 H 5.897348 5.261444 2.948312 2.194083 2.700887 37 H 9.581717 7.851140 6.434473 5.685921 6.934743 38 H 11.375514 9.773843 8.047068 7.329603 8.497446 39 H 13.540067 12.055763 10.134090 9.439550 10.506008 40 H 12.389149 11.484354 9.111489 8.440363 9.096290 41 H 9.951048 9.031377 6.685716 5.958073 6.647501 42 H 3.755670 3.345655 1.088718 2.181263 2.840471 43 H 4.133738 2.791491 1.093520 2.154404 3.466691 16 17 18 19 20 16 C 0.000000 17 C 1.388681 0.000000 18 C 2.434104 1.397686 0.000000 19 C 2.760136 2.367001 1.373832 0.000000 20 C 2.400802 2.746000 2.399721 1.366437 0.000000 21 C 3.617727 4.780357 5.098954 4.347688 3.046315 22 C 4.639566 5.860268 6.299576 5.633677 4.381280 23 C 6.647801 7.916370 8.534143 7.999770 6.784502 24 C 6.751932 7.923444 8.323112 7.628399 6.437468 25 C 8.069889 9.170820 9.461109 8.698900 7.562392 26 C 9.198046 10.340507 10.723192 10.021124 8.873069 27 C 10.434948 11.526579 11.825761 11.075505 9.968821 28 C 10.683217 11.680296 11.816550 10.976528 9.939509 29 C 9.733188 10.662598 10.687225 9.786239 8.791546 30 C 8.398096 9.373190 9.459784 8.582817 7.533921 31 C 12.045718 13.003466 13.083352 12.220011 11.225012 32 H 4.610971 4.644781 4.816868 4.847423 4.776549 33 H 4.053232 5.125715 6.048598 5.994392 5.111183 34 H 1.083186 2.134557 3.402393 3.841843 3.396046 35 H 3.404874 2.148736 1.088185 2.173306 3.400125 36 H 3.990363 4.937484 4.953646 3.982019 2.733453 37 H 7.518877 8.799475 9.494284 9.021516 7.816842 38 H 9.226141 10.430120 10.944728 10.329886 9.150506 39 H 11.318526 12.436559 12.795264 12.082616 10.964313 40 H 10.150861 10.986625 10.876907 9.916552 9.004989 41 H 7.720677 8.622997 8.598880 7.660180 6.652359 42 H 4.035370 4.978460 5.065687 4.148562 2.928266 43 H 4.369487 5.588793 6.075452 5.426952 4.160397 21 22 23 24 25 21 C 0.000000 22 C 1.381926 0.000000 23 C 3.803300 2.438057 0.000000 24 C 3.536046 2.228709 1.398607 0.000000 25 C 4.809013 3.603365 2.542137 1.465749 0.000000 26 C 6.028464 4.731137 3.005500 2.503797 1.402627 27 C 7.227443 5.987907 4.389451 3.772758 2.423567 28 C 7.427996 6.337101 5.209736 4.266942 2.801347 29 C 6.480567 5.549452 4.961316 3.755243 2.423015 30 C 5.114755 4.166048 3.789496 2.478476 1.403103 31 C 8.804000 7.746642 6.609071 5.692035 4.226452 32 H 6.524104 7.736233 9.788096 9.934485 11.267777 33 H 4.668585 5.284352 6.604745 7.217672 8.658762 34 H 3.915623 4.711157 6.428454 6.753321 8.132297 35 H 6.147410 7.325314 9.534576 9.294292 10.386619 36 H 1.084839 2.085169 4.468882 3.876087 4.929435 37 H 4.850612 3.501829 1.081513 2.232950 2.927179 38 H 6.205211 4.841521 2.691928 2.737370 2.164888 39 H 8.163252 6.878214 5.043871 4.650039 3.408044 40 H 6.964696 6.193145 5.909665 4.625495 3.407844 41 H 4.482372 3.773475 4.064908 2.667148 2.147218 42 H 2.689439 3.818210 5.970672 5.798774 6.986899 43 H 2.791182 3.424790 5.068389 5.286515 6.602492 26 27 28 29 30 26 C 0.000000 27 C 1.384533 0.000000 28 C 2.412488 1.403344 0.000000 29 C 2.789446 2.428167 1.403641 0.000000 30 C 2.416462 2.790516 2.413066 1.384163 0.000000 31 C 3.714603 2.449767 1.425105 2.452322 3.716404 32 H 12.406336 13.652841 13.875177 12.871553 11.545810 33 H 9.503828 10.856048 11.428364 10.741806 9.374315 34 H 9.147676 10.437398 10.823176 9.984948 8.630967 35 H 11.652971 12.720681 12.662288 11.510131 10.325195 36 H 6.259195 7.332243 7.326264 6.230081 4.930371 37 H 2.864753 4.196031 5.252165 5.291370 4.307442 38 H 1.085571 2.131469 3.390080 3.874952 3.406456 39 H 2.148370 1.084602 2.157339 3.409620 3.875093 40 H 3.874201 3.409456 2.157305 1.084782 2.148077 41 H 3.394634 3.874954 3.400792 2.148008 1.084542 42 H 8.172964 9.325523 9.459603 8.458747 7.173941 43 H 7.587493 8.844948 9.236128 8.449884 7.125963 31 32 33 34 35 31 C 0.000000 32 H 15.228587 0.000000 33 H 12.842625 4.161712 0.000000 34 H 12.211562 4.903081 3.577184 0.000000 35 H 13.894879 5.351802 6.994508 4.277070 0.000000 36 H 8.640204 6.707924 5.465467 4.527440 5.947223 37 H 6.578300 10.632764 7.210247 7.194391 10.487053 38 H 4.579223 12.403827 9.219332 9.050006 11.899813 39 H 2.669727 14.538524 11.569072 11.254018 13.695650 40 H 2.673101 13.216312 11.379513 10.501937 11.644740 41 H 4.597318 10.797679 8.951788 8.066422 9.443598 42 H 10.779898 4.598823 3.839321 4.490436 6.089417 43 H 10.609092 5.164161 2.775621 4.393953 7.145772 36 37 38 39 40 36 H 0.000000 37 H 5.547587 0.000000 38 H 6.609304 2.182220 0.000000 39 H 8.334391 4.637797 2.457140 0.000000 40 H 6.556191 6.319139 4.959675 4.302996 0.000000 41 H 4.118037 4.794085 4.298264 4.959551 2.483519 42 H 2.730830 6.931345 8.327148 10.248824 8.817072 43 H 3.405073 5.876926 7.520737 9.653801 9.005998 41 42 43 41 H 0.000000 42 H 6.457783 0.000000 43 H 6.641298 1.783251 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): 0.3457958 0.0570052 0.0542759 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 2809.8796459807 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= 0.000024 -0.000012 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1905 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2914 932. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539469 A.U. after 5 cycles NFock= 5 Conv=0.10D-07 -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 0.000000958 0.000000414 0.000000880 2 9 0.000001686 -0.000003423 -0.000000631 3 9 -0.000001036 -0.000000554 -0.000001018 4 8 0.000001608 -0.000000508 0.000000694 5 1 0.000001263 -0.000001022 0.000000531 6 7 0.000002195 -0.000000502 0.000001145 7 7 0.000000838 -0.000000155 0.000000485 8 7 0.000001302 0.000000087 0.000000598 9 7 -0.000000636 0.000000599 -0.000000036 10 7 -0.000003376 0.000002272 -0.000001204 11 6 0.000001566 -0.000000521 0.000001002 12 6 0.000001993 -0.000000009 0.000001506 13 6 0.000000561 0.000000395 0.000000755 14 6 0.000000243 0.000000039 -0.000000029 15 6 0.000000611 -0.000001314 -0.000000340 16 6 0.000001240 -0.000001867 -0.000000100 17 6 0.000001314 -0.000002403 -0.000000275 18 6 0.000000410 -0.000002662 -0.000001063 19 6 -0.000000415 -0.000002086 -0.000001288 20 6 0.000000125 -0.000001083 -0.000000413 21 6 0.000000089 -0.000000116 -0.000000037 22 6 0.000000132 0.000000100 0.000000121 23 6 0.000000408 0.000000686 0.000000569 24 6 -0.000000396 0.000000828 0.000000195 25 6 -0.000001025 0.000001186 -0.000000193 26 6 -0.000000890 0.000001489 0.000000223 27 6 -0.000001451 0.000001769 -0.000000189 28 6 -0.000002214 0.000001701 -0.000000825 29 6 -0.000002472 0.000001350 -0.000000901 30 6 -0.000001842 0.000001001 -0.000000743 31 6 -0.000002998 0.000002097 -0.000000785 32 1 0.000001561 -0.000000794 0.000000622 33 1 0.000002344 -0.000000013 0.000001647 34 1 0.000001757 -0.000001957 0.000000211 35 1 0.000000363 -0.000003194 -0.000001480 36 1 -0.000000721 0.000000017 -0.000000394 37 1 0.000000714 0.000000905 0.000001041 38 1 -0.000000230 0.000001424 0.000000577 39 1 -0.000001328 0.000001968 0.000000184 40 1 -0.000003090 0.000001418 -0.000001415 41 1 -0.000001985 0.000000868 -0.000000972 42 1 0.000000021 0.000000689 0.000000357 43 1 0.000000804 0.000000876 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003423 RMS 0.000001273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000063 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 DE= -5.91D-12 DEPred=-4.12D-11 R= 1.44D-01 Trust test= 1.44D-01 RLast= 5.24D-05 DXMaxT set to 2.85D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00127 0.00380 0.00619 0.00939 0.01163 Eigenvalues --- 0.01216 0.01537 0.01551 0.01669 0.01798 Eigenvalues --- 0.01818 0.01829 0.01995 0.02041 0.02047 Eigenvalues --- 0.02100 0.02119 0.02127 0.02132 0.02169 Eigenvalues --- 0.02173 0.02194 0.02205 0.02212 0.02218 Eigenvalues --- 0.02265 0.02297 0.02321 0.02447 0.02466 Eigenvalues --- 0.02473 0.03174 0.03683 0.04565 0.05133 Eigenvalues --- 0.05529 0.06402 0.06548 0.06981 0.07441 Eigenvalues --- 0.08301 0.08346 0.09310 0.12759 0.14565 Eigenvalues --- 0.15449 0.15758 0.15937 0.15984 0.15997 Eigenvalues --- 0.16003 0.16006 0.16009 0.16035 0.16092 Eigenvalues --- 0.16424 0.17612 0.20329 0.21422 0.22072 Eigenvalues --- 0.22681 0.22935 0.23415 0.23577 0.23731 Eigenvalues --- 0.23937 0.24364 0.24614 0.24836 0.24957 Eigenvalues --- 0.24992 0.25007 0.25252 0.26054 0.26168 Eigenvalues --- 0.26225 0.28813 0.32363 0.33458 0.34114 Eigenvalues --- 0.34266 0.34677 0.34856 0.35031 0.35061 Eigenvalues --- 0.35141 0.35188 0.35303 0.35464 0.35554 Eigenvalues --- 0.35774 0.36141 0.36378 0.37808 0.39173 Eigenvalues --- 0.40065 0.41396 0.41645 0.41707 0.42288 Eigenvalues --- 0.43538 0.43911 0.44546 0.45023 0.45227 Eigenvalues --- 0.46090 0.46454 0.46673 0.47122 0.49121 Eigenvalues --- 0.49705 0.50945 0.51119 0.51524 0.52511 Eigenvalues --- 0.53175 0.53937 0.54472 0.55043 0.56027 Eigenvalues --- 0.58899 0.65711 1.22510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.05604755D-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= 1.27362338D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001235 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 3.38286 -0.00000 0.00000 0.00000 0.00000 3.38286 R2 3.20530 -0.00000 0.00000 -0.00000 -0.00000 3.20530 R3 2.54478 0.00000 0.00000 0.00000 0.00000 2.54478 R4 2.58146 -0.00000 0.00000 -0.00000 -0.00000 2.58146 R5 1.82666 0.00000 0.00000 0.00000 0.00000 1.82666 R6 2.68128 0.00000 0.00000 0.00000 0.00000 2.68129 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R9 2.57327 -0.00000 0.00000 0.00000 0.00000 2.57327 R10 2.50335 -0.00000 0.00000 -0.00000 -0.00000 2.50335 R11 2.55486 -0.00000 0.00000 -0.00000 -0.00000 2.55486 R12 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R13 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R14 2.54264 -0.00000 0.00000 0.00000 0.00000 2.54264 R15 2.20827 -0.00000 0.00000 -0.00000 -0.00000 2.20827 R16 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R17 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.92830 0.00000 0.00000 0.00000 0.00000 2.92830 R19 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R20 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R21 2.95301 -0.00000 0.00000 -0.00000 -0.00000 2.95301 R22 2.78891 0.00000 0.00000 0.00000 0.00000 2.78891 R23 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R24 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R25 2.62423 -0.00000 0.00000 -0.00000 -0.00000 2.62423 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.64124 -0.00000 0.00000 -0.00000 -0.00000 2.64124 R28 2.59617 -0.00000 0.00000 -0.00000 -0.00000 2.59617 R29 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R30 2.58219 0.00000 0.00000 -0.00000 -0.00000 2.58219 R31 2.61146 0.00000 0.00000 0.00000 0.00000 2.61146 R32 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64299 R34 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R35 2.76986 -0.00000 0.00000 -0.00000 -0.00000 2.76986 R36 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R37 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R38 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R39 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R42 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R43 2.69306 0.00000 0.00000 0.00000 0.00000 2.69306 R44 2.61569 0.00000 0.00000 0.00000 0.00000 2.61569 R45 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R46 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 A1 1.54816 0.00000 0.00000 0.00000 0.00000 1.54816 A2 1.88829 -0.00000 0.00000 -0.00000 -0.00000 1.88829 A3 1.78218 -0.00000 0.00000 -0.00000 -0.00000 1.78218 A4 1.77382 -0.00000 0.00000 -0.00000 -0.00000 1.77382 A5 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A6 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A7 2.25784 -0.00000 0.00000 -0.00000 -0.00000 2.25784 A8 1.95536 -0.00000 0.00000 -0.00000 -0.00000 1.95536 A9 2.02329 0.00000 0.00000 0.00000 0.00000 2.02329 A10 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14613 A11 2.11372 -0.00000 0.00000 0.00000 0.00000 2.11372 A12 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A13 2.21754 -0.00000 0.00000 0.00000 0.00000 2.21754 A14 2.13559 0.00000 0.00000 -0.00000 -0.00000 2.13559 A15 1.94763 0.00000 0.00000 0.00000 0.00000 1.94763 A16 1.88040 -0.00000 0.00000 -0.00000 -0.00000 1.88040 A17 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A18 1.92534 -0.00000 0.00000 0.00000 0.00000 1.92534 A19 1.88408 0.00000 0.00000 0.00000 0.00000 1.88408 A20 1.91295 0.00000 0.00000 0.00000 0.00000 1.91295 A21 1.81952 0.00000 0.00000 -0.00000 -0.00000 1.81952 A22 1.93853 -0.00000 0.00000 -0.00000 -0.00000 1.93853 A23 1.95629 0.00000 0.00000 -0.00000 -0.00000 1.95629 A24 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A25 1.94122 -0.00000 0.00000 -0.00000 -0.00000 1.94122 A26 1.90854 0.00000 0.00000 0.00000 0.00000 1.90855 A27 2.09069 -0.00000 0.00000 0.00000 0.00000 2.09069 A28 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A29 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A30 2.08265 -0.00000 0.00000 0.00000 0.00000 2.08265 A31 2.12313 0.00000 0.00000 -0.00000 -0.00000 2.12313 A32 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A33 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A34 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A35 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A36 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A37 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A38 2.15605 -0.00000 0.00000 0.00000 0.00000 2.15605 A39 2.13386 0.00000 0.00000 0.00000 0.00000 2.13387 A40 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A41 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11177 A42 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10353 A43 2.23412 0.00000 0.00000 -0.00000 -0.00000 2.23412 A44 2.04391 0.00000 0.00000 0.00000 0.00000 2.04392 A45 2.00499 -0.00000 0.00000 -0.00000 -0.00000 2.00499 A46 1.96528 0.00000 0.00000 0.00000 0.00000 1.96528 A47 2.18492 0.00000 0.00000 -0.00000 -0.00000 2.18492 A48 2.13163 -0.00000 0.00000 -0.00000 -0.00000 2.13163 A49 1.95048 -0.00000 0.00000 0.00000 0.00000 1.95048 A50 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A51 2.23309 -0.00000 0.00000 -0.00000 -0.00000 2.23309 A52 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A53 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 2.18353 0.00000 0.00000 0.00000 0.00000 2.18353 A55 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A56 2.08575 0.00000 0.00000 0.00000 0.00000 2.08575 A57 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A58 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A59 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A60 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A61 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A62 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A63 2.08921 0.00000 0.00000 0.00000 0.00000 2.08921 A64 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A65 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A67 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A68 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A69 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A70 2.10761 -0.00000 0.00000 -0.00000 -0.00000 2.10761 A71 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A72 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 A74 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 -0.01368 0.00000 0.00000 -0.00000 -0.00000 -0.01368 D2 3.07280 -0.00000 0.00000 -0.00000 -0.00000 3.07280 D3 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D4 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D5 -2.98174 -0.00000 0.00000 -0.00001 -0.00001 -2.98175 D6 -0.94079 -0.00000 0.00000 -0.00001 -0.00001 -0.94080 D7 1.19993 0.00000 0.00000 -0.00000 -0.00000 1.19993 D8 0.00406 -0.00000 0.00000 -0.00000 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0.04533 D82 -3.09817 0.00000 0.00000 0.00001 0.00001 -3.09817 D83 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D84 0.00390 0.00000 0.00000 0.00000 0.00000 0.00390 D85 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D86 -3.13580 0.00000 0.00000 0.00000 0.00000 -3.13580 D87 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D88 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D89 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D93 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D94 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D95 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D96 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D97 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D98 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D99 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D102 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D106 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.486326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200234 5.351653 7.781189 2 9 0 0.040470 7.361006 1.083431 3 9 0 2.841842 10.170455 4.825655 4 8 0 2.577853 5.935175 5.057040 5 1 0 1.626645 5.763311 5.062608 6 7 0 4.923554 6.180823 1.628727 7 7 0 4.782623 8.221894 2.627418 8 7 0 4.642888 7.223060 3.542333 9 7 0 1.784591 7.730398 8.792141 10 7 0 0.050860 9.111297 16.070956 11 6 0 4.951562 7.535934 1.506798 12 6 0 4.716679 6.023353 2.923395 13 6 0 4.291844 7.527858 4.906942 14 6 0 2.775446 7.336295 5.162045 15 6 0 1.979764 8.100361 4.055238 16 6 0 1.297284 7.382744 3.071306 17 6 0 0.700340 8.067459 2.020946 18 6 0 0.721637 9.462976 1.946084 19 6 0 1.426614 10.135397 2.914729 20 6 0 2.058109 9.487982 3.939042 21 6 0 2.387315 7.853582 6.488630 22 6 0 2.104122 7.133080 7.633357 23 6 0 1.821363 5.506392 9.427250 24 6 0 1.636476 6.843571 9.793133 25 6 0 1.297656 7.309634 11.140874 26 6 0 1.179460 6.418993 12.217976 27 6 0 0.859040 6.876696 13.484772 28 6 0 0.649634 8.247574 13.699757 29 6 0 0.766789 9.147021 12.628554 30 6 0 1.087456 8.678482 11.366194 31 6 0 0.320578 8.722879 15.002344 32 1 0 5.110210 8.038490 0.562788 33 1 0 4.617163 5.089803 3.457957 34 1 0 1.273099 6.299827 3.071544 35 1 0 0.151429 9.959757 1.163640 36 1 0 2.329019 8.930968 6.601393 37 1 0 1.740673 4.628295 10.053432 38 1 0 1.342289 5.355688 12.071915 39 1 0 0.770015 6.182949 14.313718 40 1 0 0.605019 10.206374 12.796941 41 1 0 1.180719 9.365438 10.532153 42 1 0 4.580429 8.559505 5.101185 43 1 0 4.834208 6.861571 5.583469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318609 0.000000 3 F 5.689261 5.453892 0.000000 4 O 2.811420 4.925533 4.249803 0.000000 5 H 2.808762 4.571918 4.577747 0.966625 0.000000 6 N 6.779143 5.053187 5.520058 4.161248 4.778647 7 N 6.439594 5.060933 3.520762 3.999145 4.683480 8 N 5.237997 5.219912 3.684808 2.866592 3.679650 9 N 2.617864 7.912182 4.775423 4.219368 4.219454 10 N 9.352806 15.089385 11.634784 11.737964 11.613605 11 C 7.190888 4.932410 4.733543 4.560827 5.180836 12 C 5.511972 5.200165 4.932754 3.022382 3.767249 13 C 4.167972 5.720250 3.015365 2.344554 3.200179 14 C 3.336104 4.910784 2.854826 1.418875 1.950362 15 C 4.635376 3.624796 2.371078 2.459543 2.569298 16 C 5.208036 2.351957 3.637958 2.771002 2.587726 17 C 6.542605 1.346640 4.107921 4.158071 3.926685 18 C 7.289559 2.372012 3.645233 5.056576 4.921309 19 C 6.867688 3.601707 2.378180 4.853526 4.875299 20 C 5.647257 4.092604 1.366049 3.760651 3.914299 21 C 2.822296 5.913247 2.887903 2.401258 2.642232 22 C 1.790133 6.871109 4.201555 2.880418 2.951779 23 C 1.696174 8.731008 6.630953 4.455880 4.376531 24 C 2.567404 8.869830 6.098926 4.913446 4.852311 25 C 3.991970 10.135843 7.102872 6.367188 6.280499 26 C 4.676139 11.232221 8.454785 7.312222 7.199249 27 C 6.054372 12.437760 9.474210 8.652598 8.530046 28 C 6.769060 12.662100 9.340928 9.152147 9.040268 29 C 6.321118 11.705010 8.138703 8.421623 8.332609 30 C 5.015808 10.419556 6.934155 7.039350 6.965927 31 C 8.188001 13.988185 10.583820 10.572401 10.452904 32 H 8.233611 5.141237 5.278522 5.570912 6.128625 33 H 4.959883 5.634080 5.552961 2.725895 3.460017 34 H 4.892787 2.568671 4.529859 2.403653 2.092171 35 H 8.320107 2.602355 4.548964 6.102733 5.915097 36 H 3.770942 6.176581 2.225435 3.379604 3.590994 37 H 2.428484 9.529917 7.697906 5.231897 5.119530 38 H 4.375662 11.245569 8.828303 7.146391 7.026905 39 H 6.738733 13.302652 10.498381 9.434817 9.300158 40 H 7.160363 12.067359 8.279255 9.057664 8.977997 41 H 4.971689 9.726062 5.997625 6.610262 6.564305 42 H 4.810204 6.179804 2.386160 3.301419 4.067558 43 H 3.748018 6.593914 3.936053 2.495290 3.430150 6 7 8 9 10 6 N 0.000000 7 N 2.276668 0.000000 8 N 2.197026 1.361714 0.000000 9 N 7.973003 6.872668 5.998977 0.000000 10 N 15.521238 14.279683 13.476592 7.608802 0.000000 11 C 1.360874 1.324715 2.082445 7.946304 15.447115 12 C 1.320515 2.219354 1.351972 6.778888 14.288584 13 C 3.600036 2.432855 1.441628 4.628402 12.046926 14 C 4.293462 3.352220 2.474596 3.783478 11.383249 15 C 4.270654 3.147930 2.850431 4.755335 12.211476 16 C 4.083563 3.612312 3.382371 5.752067 13.173169 17 C 4.642065 4.129975 4.309444 6.865733 14.103695 18 C 5.341287 4.300710 4.789722 7.141441 14.145163 19 C 5.433328 3.873866 4.384063 6.360514 13.267547 20 C 4.948296 3.278157 3.459527 5.168799 12.302613 21 C 5.731430 4.558740 3.763752 2.384242 9.942929 22 C 6.701610 5.780943 4.815589 1.342262 8.906307 23 C 8.419942 7.898147 6.748347 2.313205 7.763302 24 C 8.826191 7.946414 6.946583 1.345505 6.860599 25 C 10.242182 9.244249 8.302764 2.435302 5.395016 26 C 11.234197 10.402502 9.375960 3.717838 4.834014 27 C 12.552702 11.622659 10.643756 4.858625 3.512114 28 C 12.971031 11.818585 10.962160 5.063625 2.593672 29 C 12.127375 10.816908 10.064053 4.214358 3.516243 30 C 10.759750 9.498892 8.716200 2.830303 4.837008 31 C 14.370215 13.164332 12.339516 6.457165 1.168566 32 H 2.149881 2.098486 3.124261 8.881267 16.347820 33 H 2.151809 3.244559 2.135080 6.591640 14.003974 34 H 3.927049 4.025959 3.525547 5.918900 13.356008 35 H 6.104901 5.158562 5.772425 8.113648 14.931781 36 H 6.246785 4.723922 4.198664 2.556784 9.741414 37 H 9.138749 8.792787 7.586176 3.349004 7.691773 38 H 11.070976 10.452252 9.334602 4.073304 5.636020 39 H 13.347693 12.523096 11.493637 5.823382 3.490027 40 H 12.632649 11.171828 10.528642 4.853892 3.496493 41 H 10.169641 8.761635 8.089127 2.462857 5.658578 42 H 4.223013 2.504873 2.054265 4.703964 11.880965 43 H 4.013900 3.254440 2.081709 4.511163 11.744321 11 12 13 14 15 11 C 0.000000 12 C 2.085622 0.000000 13 C 3.463564 2.525566 0.000000 14 C 4.258658 3.240949 1.549592 0.000000 15 C 3.955340 3.617421 2.529599 1.562667 0.000000 16 C 3.978053 3.682673 3.515396 2.560920 1.396022 17 C 4.315062 4.596059 4.638862 3.834993 2.403404 18 C 4.668911 5.361576 5.025707 4.368444 2.808582 19 C 4.600515 5.266262 4.356342 3.834678 2.397521 20 C 4.254219 4.483658 3.125458 2.576833 1.394680 21 C 5.612033 4.635361 2.497010 1.475825 2.479595 22 C 6.767934 5.499153 3.517856 2.568921 3.708642 23 C 8.755042 7.137943 5.533785 4.738227 5.967602 24 C 8.951677 7.573223 5.603043 4.794477 5.883944 25 C 10.306196 8.992842 6.919153 6.158813 7.162175 26 C 11.410769 9.952773 8.022950 7.292104 8.372441 27 C 12.674983 11.276181 9.262144 8.552873 9.574418 28 C 12.949181 11.731070 9.544489 8.845453 9.736923 29 C 11.991722 10.933849 8.641237 7.941171 8.721728 30 C 10.651030 9.565659 7.301642 6.568276 7.387862 31 C 14.317284 13.134465 10.914035 10.236234 11.089615 32 H 1.081150 3.128595 4.449960 5.205512 4.690493 33 H 3.146808 1.080359 2.854733 3.367872 4.046737 34 H 4.184195 3.457836 3.740263 2.775159 2.170012 35 H 5.388316 6.279611 6.088470 5.454838 3.893777 36 H 5.897352 5.261446 2.948315 2.194084 2.700887 37 H 9.581708 7.851129 6.434462 5.685920 6.934749 38 H 11.375502 9.773828 8.047051 7.329601 8.497453 39 H 13.540056 12.055749 10.134076 9.439549 10.506016 40 H 12.389149 11.484351 9.111487 8.440364 9.096294 41 H 9.951050 9.031376 6.685716 5.958074 6.647505 42 H 3.755671 3.345655 1.088718 2.181263 2.840471 43 H 4.133738 2.791490 1.093520 2.154405 3.466690 16 17 18 19 20 16 C 0.000000 17 C 1.388681 0.000000 18 C 2.434104 1.397686 0.000000 19 C 2.760135 2.367000 1.373832 0.000000 20 C 2.400802 2.745999 2.399721 1.366437 0.000000 21 C 3.617728 4.780359 5.098956 4.347689 3.046316 22 C 4.639571 5.860275 6.299583 5.633682 4.381283 23 C 6.647810 7.916382 8.534155 7.999778 6.784507 24 C 6.751941 7.923455 8.323123 7.628408 6.437473 25 C 8.069899 9.170833 9.461122 8.698910 7.562399 26 C 9.198058 10.340524 10.723209 10.021136 8.873076 27 C 10.434961 11.526596 11.825778 11.075517 9.968828 28 C 10.683228 11.680310 11.816565 10.976539 9.939516 29 C 9.733195 10.662608 10.687237 9.786248 8.791552 30 C 8.398103 9.373199 9.459795 8.582826 7.533926 31 C 12.045729 13.003480 13.083368 12.220024 11.225019 32 H 4.610973 4.644783 4.816870 4.847424 4.776550 33 H 4.053230 5.125714 6.048597 5.994391 5.111182 34 H 1.083186 2.134557 3.402393 3.841843 3.396045 35 H 3.404874 2.148736 1.088185 2.173305 3.400126 36 H 3.990362 4.937483 4.953646 3.982020 2.733454 37 H 7.518887 8.799487 9.494296 9.021524 7.816847 38 H 9.226155 10.430138 10.944747 10.329898 9.150513 39 H 11.318540 12.436578 12.795283 12.082629 10.964321 40 H 10.150866 10.986633 10.876917 9.916560 9.004995 41 H 7.720680 8.623002 8.598886 7.660187 6.652364 42 H 4.035371 4.978461 5.065688 4.148563 2.928266 43 H 4.369487 5.588792 6.075452 5.426952 4.160397 21 22 23 24 25 21 C 0.000000 22 C 1.381926 0.000000 23 C 3.803300 2.438057 0.000000 24 C 3.536046 2.228709 1.398607 0.000000 25 C 4.809013 3.603365 2.542137 1.465749 0.000000 26 C 6.028463 4.731137 3.005500 2.503796 1.402627 27 C 7.227443 5.987906 4.389451 3.772758 2.423567 28 C 7.427996 6.337101 5.209736 4.266942 2.801347 29 C 6.480568 5.549452 4.961316 3.755243 2.423015 30 C 5.114756 4.166048 3.789496 2.478476 1.403103 31 C 8.804000 7.746642 6.609071 5.692035 4.226452 32 H 6.524105 7.736231 9.788090 9.934481 11.267772 33 H 4.668584 5.284347 6.604733 7.217663 8.658752 34 H 3.915623 4.711161 6.428462 6.753329 8.132305 35 H 6.147412 7.325322 9.534589 9.294306 10.386635 36 H 1.084839 2.085169 4.468882 3.876086 4.929434 37 H 4.850612 3.501830 1.081513 2.232950 2.927179 38 H 6.205210 4.841520 2.691928 2.737370 2.164888 39 H 8.163252 6.878213 5.043871 4.650039 3.408044 40 H 6.964696 6.193145 5.909665 4.625495 3.407844 41 H 4.482373 3.773476 4.064908 2.667148 2.147218 42 H 2.689438 3.818203 5.970660 5.798764 6.986889 43 H 2.791180 3.424781 5.068372 5.286500 6.602477 26 27 28 29 30 26 C 0.000000 27 C 1.384533 0.000000 28 C 2.412488 1.403344 0.000000 29 C 2.789446 2.428167 1.403641 0.000000 30 C 2.416462 2.790516 2.413066 1.384163 0.000000 31 C 3.714603 2.449767 1.425106 2.452322 3.716404 32 H 12.406328 13.652834 13.875172 12.871552 11.545809 33 H 9.503814 10.856035 11.428354 10.741799 9.374309 34 H 9.147687 10.437410 10.823185 9.984953 8.630972 35 H 11.652991 12.720702 12.662307 11.510146 10.325208 36 H 6.259194 7.332242 7.326263 6.230081 4.930371 37 H 2.864753 4.196031 5.252165 5.291369 4.307442 38 H 1.085571 2.131469 3.390081 3.874952 3.406457 39 H 2.148370 1.084602 2.157339 3.409620 3.875094 40 H 3.874201 3.409456 2.157305 1.084782 2.148077 41 H 3.394634 3.874954 3.400792 2.148008 1.084542 42 H 8.172949 9.325508 9.459592 8.458741 7.173935 43 H 7.587472 8.844929 9.236114 8.449875 7.125954 31 32 33 34 35 31 C 0.000000 32 H 15.228583 0.000000 33 H 12.842615 4.161712 0.000000 34 H 12.211571 4.903083 3.577183 0.000000 35 H 13.894899 5.351802 6.994506 4.277070 0.000000 36 H 8.640204 6.707927 5.465468 4.527439 5.947223 37 H 6.578300 10.632757 7.210234 7.194401 10.487068 38 H 4.579223 12.403816 9.219315 9.050020 11.899835 39 H 2.669727 14.538514 11.569056 11.254031 13.695674 40 H 2.673101 13.216314 11.379508 10.501941 11.644752 41 H 4.597318 10.797682 8.951785 8.066424 9.443606 42 H 10.779887 4.598823 3.839320 4.490436 6.089417 43 H 10.609078 5.164160 2.775620 4.393952 7.145772 36 37 38 39 40 36 H 0.000000 37 H 5.547587 0.000000 38 H 6.609303 2.182220 0.000000 39 H 8.334390 4.637797 2.457140 0.000000 40 H 6.556192 6.319139 4.959676 4.302997 0.000000 41 H 4.118038 4.794085 4.298264 4.959551 2.483519 42 H 2.730834 6.931333 8.327129 10.248806 8.817069 43 H 3.405076 5.876908 7.520712 9.653778 9.005993 41 42 43 41 H 0.000000 42 H 6.457783 0.000000 43 H 6.641296 1.783251 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): 0.3457960 0.0570052 0.0542759 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 2809.8795680393 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.000013 0.000007 -0.000004 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= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2509. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2834 1363. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 492. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2584 1221. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539469 A.U. after 5 cycles NFock= 5 Conv=0.41D-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 0.000000969 0.000000472 0.000000901 2 9 0.000001668 -0.000003444 -0.000000630 3 9 -0.000000894 -0.000000491 -0.000000877 4 8 0.000001504 -0.000000513 0.000000756 5 1 0.000001469 -0.000000963 0.000000500 6 7 0.000002328 -0.000000516 0.000001246 7 7 0.000000754 -0.000000223 0.000000537 8 7 0.000001289 0.000000210 0.000000739 9 7 -0.000000591 0.000000477 -0.000000131 10 7 -0.000003386 0.000002263 -0.000001225 11 6 0.000001555 -0.000000500 0.000000841 12 6 0.000001827 -0.000000109 0.000001427 13 6 0.000000695 0.000000412 0.000000648 14 6 0.000000423 -0.000000330 0.000000215 15 6 0.000000639 -0.000001265 -0.000000136 16 6 0.000001136 -0.000002108 -0.000000245 17 6 0.000001185 -0.000002462 -0.000000486 18 6 0.000000330 -0.000002735 -0.000001173 19 6 -0.000000344 -0.000001653 -0.000001251 20 6 0.000000059 -0.000001032 -0.000000504 21 6 -0.000000023 -0.000000010 0.000000244 22 6 0.000000096 0.000000134 0.000000001 23 6 0.000000409 0.000000676 0.000000592 24 6 -0.000000385 0.000000880 0.000000087 25 6 -0.000001045 0.000001146 -0.000000151 26 6 -0.000000886 0.000001464 0.000000253 27 6 -0.000001455 0.000001738 -0.000000148 28 6 -0.000002257 0.000001716 -0.000000704 29 6 -0.000002458 0.000001346 -0.000000969 30 6 -0.000001858 0.000001118 -0.000000707 31 6 -0.000002938 0.000002053 -0.000000892 32 1 0.000001553 -0.000000786 0.000000651 33 1 0.000002347 0.000000025 0.000001602 34 1 0.000001794 -0.000001932 0.000000203 35 1 0.000000368 -0.000003218 -0.000001468 36 1 -0.000000661 -0.000000069 -0.000000471 37 1 0.000000717 0.000000979 0.000001001 38 1 -0.000000248 0.000001494 0.000000593 39 1 -0.000001328 0.000002024 0.000000122 40 1 -0.000003077 0.000001357 -0.000001425 41 1 -0.000001986 0.000000803 -0.000000914 42 1 -0.000000023 0.000000643 0.000000341 43 1 0.000000731 0.000000931 0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003444 RMS 0.000001270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000043 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= -3.09D-11 DEPred=-3.49D-12 R= 8.87D+00 Trust test= 8.87D+00 RLast= 3.13D-05 DXMaxT set to 2.85D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00128 0.00382 0.00621 0.00931 0.01155 Eigenvalues --- 0.01213 0.01536 0.01550 0.01668 0.01798 Eigenvalues --- 0.01819 0.01830 0.01996 0.02041 0.02047 Eigenvalues --- 0.02100 0.02119 0.02127 0.02129 0.02169 Eigenvalues --- 0.02173 0.02195 0.02205 0.02212 0.02217 Eigenvalues --- 0.02265 0.02301 0.02320 0.02446 0.02467 Eigenvalues --- 0.02475 0.03174 0.03713 0.04572 0.05139 Eigenvalues --- 0.05531 0.06412 0.06519 0.06968 0.07425 Eigenvalues --- 0.08302 0.08357 0.09301 0.12768 0.14464 Eigenvalues --- 0.15368 0.15710 0.15940 0.15983 0.15998 Eigenvalues --- 0.16004 0.16008 0.16011 0.16037 0.16095 Eigenvalues --- 0.16388 0.17449 0.20415 0.21378 0.22069 Eigenvalues --- 0.22639 0.22934 0.23425 0.23548 0.23724 Eigenvalues --- 0.23922 0.24358 0.24664 0.24798 0.24959 Eigenvalues --- 0.24990 0.25013 0.25219 0.26060 0.26112 Eigenvalues --- 0.26249 0.28836 0.32315 0.33461 0.34107 Eigenvalues --- 0.34265 0.34689 0.34859 0.35032 0.35063 Eigenvalues --- 0.35141 0.35189 0.35300 0.35464 0.35536 Eigenvalues --- 0.35762 0.36157 0.36367 0.37823 0.39289 Eigenvalues --- 0.39990 0.41392 0.41626 0.41717 0.42290 Eigenvalues --- 0.43471 0.43889 0.44554 0.45022 0.45237 Eigenvalues --- 0.46090 0.46447 0.46669 0.46979 0.49149 Eigenvalues --- 0.49859 0.50988 0.51131 0.51591 0.52557 Eigenvalues --- 0.53188 0.53843 0.54459 0.54960 0.56025 Eigenvalues --- 0.58928 0.65784 1.22519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.26727529D-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= 1.28045135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000299 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 3.38286 -0.00000 0.00000 -0.00000 -0.00000 3.38286 R2 3.20530 -0.00000 0.00000 -0.00000 -0.00000 3.20530 R3 2.54478 0.00000 0.00000 0.00000 0.00000 2.54478 R4 2.58146 -0.00000 0.00000 -0.00000 -0.00000 2.58146 R5 1.82666 0.00000 0.00000 0.00000 0.00000 1.82666 R6 2.68129 0.00000 0.00000 0.00000 0.00000 2.68129 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R9 2.57327 -0.00000 0.00000 -0.00000 -0.00000 2.57327 R10 2.50335 0.00000 0.00000 0.00000 0.00000 2.50335 R11 2.55486 -0.00000 0.00000 -0.00000 -0.00000 2.55486 R12 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R13 2.53651 -0.00000 0.00000 0.00000 0.00000 2.53651 R14 2.54264 -0.00000 0.00000 -0.00000 -0.00000 2.54264 R15 2.20827 -0.00000 0.00000 -0.00000 -0.00000 2.20827 R16 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R17 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R18 2.92830 0.00000 0.00000 0.00000 0.00000 2.92830 R19 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R20 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R21 2.95301 -0.00000 0.00000 -0.00000 -0.00000 2.95301 R22 2.78891 0.00000 0.00000 0.00000 0.00000 2.78891 R23 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R24 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R25 2.62423 0.00000 0.00000 0.00000 0.00000 2.62423 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.64124 0.00000 0.00000 0.00000 0.00000 2.64124 R28 2.59617 0.00000 0.00000 0.00000 0.00000 2.59617 R29 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R30 2.58219 0.00000 0.00000 0.00000 0.00000 2.58219 R31 2.61146 -0.00000 0.00000 -0.00000 -0.00000 2.61146 R32 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R33 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R34 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R35 2.76986 0.00000 0.00000 0.00000 0.00000 2.76986 R36 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R37 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R38 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R39 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R42 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R43 2.69306 -0.00000 0.00000 0.00000 0.00000 2.69306 R44 2.61569 -0.00000 0.00000 -0.00000 -0.00000 2.61569 R45 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R46 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 A1 1.54816 -0.00000 0.00000 0.00000 0.00000 1.54816 A2 1.88829 -0.00000 0.00000 -0.00000 -0.00000 1.88829 A3 1.78218 -0.00000 0.00000 -0.00000 -0.00000 1.78218 A4 1.77382 -0.00000 0.00000 -0.00000 -0.00000 1.77382 A5 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A6 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A7 2.25784 -0.00000 0.00000 -0.00000 -0.00000 2.25784 A8 1.95536 -0.00000 0.00000 -0.00000 -0.00000 1.95536 A9 2.02329 0.00000 0.00000 0.00000 0.00000 2.02329 A10 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14613 A11 2.11372 0.00000 0.00000 0.00000 0.00000 2.11372 A12 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A13 2.21754 -0.00000 0.00000 -0.00000 -0.00000 2.21754 A14 2.13559 0.00000 0.00000 0.00000 0.00000 2.13559 A15 1.94763 -0.00000 0.00000 -0.00000 -0.00000 1.94763 A16 1.88040 0.00000 0.00000 0.00000 0.00000 1.88040 A17 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A18 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A19 1.88408 0.00000 0.00000 -0.00000 -0.00000 1.88408 A20 1.91295 0.00000 0.00000 0.00000 0.00000 1.91295 A21 1.81952 0.00000 0.00000 -0.00000 -0.00000 1.81952 A22 1.93853 -0.00000 0.00000 0.00000 0.00000 1.93853 A23 1.95629 0.00000 0.00000 0.00000 0.00000 1.95629 A24 1.89782 -0.00000 0.00000 -0.00000 -0.00000 1.89782 A25 1.94122 -0.00000 0.00000 -0.00000 -0.00000 1.94122 A26 1.90855 0.00000 0.00000 0.00000 0.00000 1.90855 A27 2.09069 0.00000 0.00000 0.00000 0.00000 2.09069 A28 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A29 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A30 2.08265 -0.00000 0.00000 -0.00000 -0.00000 2.08265 A31 2.12313 0.00000 0.00000 0.00000 0.00000 2.12313 A32 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A33 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A34 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A35 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A36 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A37 2.07869 0.00000 0.00000 -0.00000 -0.00000 2.07869 A38 2.15605 -0.00000 0.00000 -0.00000 -0.00000 2.15605 A39 2.13387 -0.00000 0.00000 -0.00000 -0.00000 2.13387 A40 2.06601 0.00000 0.00000 -0.00000 -0.00000 2.06601 A41 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A42 2.10353 -0.00000 0.00000 0.00000 0.00000 2.10353 A43 2.23412 -0.00000 0.00000 -0.00000 -0.00000 2.23412 A44 2.04392 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.08921 A64 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A67 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A68 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A69 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A70 2.10761 -0.00000 0.00000 -0.00000 -0.00000 2.10761 A71 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A72 2.10234 0.00000 0.00000 -0.00000 -0.00000 2.10234 A73 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 A74 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 -0.01368 0.00000 0.00000 0.00000 0.00000 -0.01368 D2 3.07280 0.00000 0.00000 0.00000 0.00000 3.07281 D3 0.00467 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D4 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D5 -2.98175 0.00000 0.00000 0.00000 0.00000 -2.98175 D6 -0.94080 -0.00000 0.00000 0.00000 0.00000 -0.94080 D7 1.19993 0.00000 0.00000 0.00000 0.00000 1.19993 D8 0.00406 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-3.12379 -0.00000 0.00000 -0.00000 -0.00000 -3.12379 D64 0.06552 -0.00000 0.00000 -0.00000 -0.00000 0.06552 D65 0.06510 -0.00000 0.00000 -0.00000 -0.00000 0.06510 D66 -3.02877 -0.00000 0.00000 -0.00000 -0.00000 -3.02877 D67 -0.03050 0.00000 0.00000 0.00000 0.00000 -0.03050 D68 3.06107 0.00000 0.00000 0.00000 0.00000 3.06107 D69 3.04742 -0.00000 0.00000 -0.00000 -0.00000 3.04742 D70 -0.02740 -0.00000 0.00000 -0.00000 -0.00000 -0.02740 D71 0.03809 -0.00000 0.00000 -0.00000 -0.00000 0.03809 D72 3.11960 -0.00000 0.00000 -0.00000 -0.00000 3.11960 D73 -3.08343 -0.00000 0.00000 -0.00000 -0.00000 -3.08343 D74 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D75 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D76 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D77 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D78 0.00830 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D79 -3.10370 -0.00000 0.00000 -0.00000 -0.00000 -3.10371 D80 0.03598 -0.00000 0.00000 -0.00000 -0.00000 0.03598 D81 0.04533 -0.00000 0.00000 -0.00000 -0.00000 0.04533 D82 -3.09817 -0.00000 0.00000 -0.00000 -0.00000 -3.09817 D83 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D84 0.00390 -0.00000 0.00000 -0.00000 -0.00000 0.00390 D85 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D86 -3.13580 -0.00000 0.00000 -0.00000 -0.00000 -3.13580 D87 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D88 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D89 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D93 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D94 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D95 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D96 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D97 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D98 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D99 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D102 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D103 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D106 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 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=-1.081243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200236 5.351653 7.781189 2 9 0 0.040471 7.361004 1.083429 3 9 0 2.841840 10.170455 4.825655 4 8 0 2.577854 5.935175 5.057040 5 1 0 1.626646 5.763310 5.062607 6 7 0 4.923555 6.180823 1.628728 7 7 0 4.782619 8.221895 2.627417 8 7 0 4.642887 7.223062 3.542334 9 7 0 1.784592 7.730398 8.792141 10 7 0 0.050859 9.111296 16.070956 11 6 0 4.951560 7.535934 1.506797 12 6 0 4.716680 6.023354 2.923396 13 6 0 4.291843 7.527860 4.906943 14 6 0 2.775446 7.336295 5.162045 15 6 0 1.979763 8.100361 4.055238 16 6 0 1.297285 7.382742 3.071305 17 6 0 0.700341 8.067458 2.020945 18 6 0 0.721637 9.462975 1.946084 19 6 0 1.426612 10.135397 2.914728 20 6 0 2.058108 9.487982 3.939042 21 6 0 2.387315 7.853582 6.488630 22 6 0 2.104123 7.133080 7.633357 23 6 0 1.821364 5.506392 9.427250 24 6 0 1.636477 6.843572 9.793133 25 6 0 1.297656 7.309635 11.140874 26 6 0 1.179456 6.418992 12.217976 27 6 0 0.859035 6.876695 13.484771 28 6 0 0.649634 8.247573 13.699757 29 6 0 0.766794 9.147021 12.628556 30 6 0 1.087461 8.678483 11.366195 31 6 0 0.320578 8.722879 15.002345 32 1 0 5.110205 8.038489 0.562787 33 1 0 4.617167 5.089805 3.457959 34 1 0 1.273100 6.299826 3.071543 35 1 0 0.151429 9.959755 1.163639 36 1 0 2.329018 8.930968 6.601393 37 1 0 1.740675 4.628295 10.053432 38 1 0 1.342280 5.355687 12.071913 39 1 0 0.770006 6.182948 14.313716 40 1 0 0.605028 10.206374 12.796943 41 1 0 1.180728 9.365440 10.532156 42 1 0 4.580428 8.559507 5.101185 43 1 0 4.834208 6.861573 5.583469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318610 0.000000 3 F 5.689261 5.453892 0.000000 4 O 2.811420 4.925534 4.249803 0.000000 5 H 2.808764 4.571918 4.577747 0.966625 0.000000 6 N 6.779142 5.053186 5.520058 4.161247 4.778645 7 N 6.439593 5.060928 3.520761 3.999143 4.683476 8 N 5.237997 5.219911 3.684808 2.866592 3.679649 9 N 2.617864 7.912183 4.775422 4.219369 4.219456 10 N 9.352806 15.089387 11.634784 11.737964 11.613607 11 C 7.190887 4.932406 4.733544 4.560826 5.180832 12 C 5.511971 5.200165 4.932754 3.022381 3.767247 13 C 4.167972 5.720250 3.015365 2.344554 3.200178 14 C 3.336104 4.910784 2.854825 1.418875 1.950361 15 C 4.635376 3.624796 2.371078 2.459543 2.569297 16 C 5.208037 2.351957 3.637958 2.771002 2.587725 17 C 6.542606 1.346640 4.107921 4.158072 3.926684 18 C 7.289559 2.372012 3.645233 5.056577 4.921308 19 C 6.867688 3.601708 2.378180 4.853527 4.875299 20 C 5.647257 4.092605 1.366049 3.760651 3.914299 21 C 2.822296 5.913248 2.887902 2.401259 2.642233 22 C 1.790133 6.871110 4.201555 2.880418 2.951781 23 C 1.696174 8.731009 6.630952 4.455880 4.376532 24 C 2.567404 8.869831 6.098925 4.913447 4.852313 25 C 3.991970 10.135845 7.102872 6.367188 6.280500 26 C 4.676139 11.232221 8.454785 7.312222 7.199250 27 C 6.054372 12.437760 9.474210 8.652598 8.530047 28 C 6.769060 12.662102 9.340928 9.152147 9.040270 29 C 6.321118 11.705013 8.138703 8.421624 8.332612 30 C 5.015808 10.419559 6.934154 7.039350 6.965930 31 C 8.188001 13.988186 10.583820 10.572402 10.452906 32 H 8.233610 5.141231 5.278523 5.570910 6.128621 33 H 4.959882 5.634082 5.552962 2.725895 3.460017 34 H 4.892788 2.568671 4.529859 2.403654 2.092171 35 H 8.320107 2.602355 4.548964 6.102734 5.915097 36 H 3.770941 6.176581 2.225435 3.379604 3.590995 37 H 2.428484 9.529918 7.697906 5.231897 5.119531 38 H 4.375662 11.245567 8.828303 7.146391 7.026905 39 H 6.738733 13.302651 10.498381 9.434816 9.300159 40 H 7.160363 12.067363 8.279254 9.057665 8.978000 41 H 4.971689 9.726067 5.997624 6.610263 6.564308 42 H 4.810204 6.179804 2.386159 3.301419 4.067558 43 H 3.748018 6.593914 3.936053 2.495290 3.430150 6 7 8 9 10 6 N 0.000000 7 N 2.276668 0.000000 8 N 2.197026 1.361714 0.000000 9 N 7.973002 6.872667 5.998976 0.000000 10 N 15.521237 14.279683 13.476592 7.608802 0.000000 11 C 1.360874 1.324716 2.082445 7.946303 15.447115 12 C 1.320515 2.219354 1.351972 6.778886 14.288583 13 C 3.600036 2.432855 1.441628 4.628401 12.046926 14 C 4.293462 3.352218 2.474595 3.783478 11.383249 15 C 4.270654 3.147927 2.850430 4.755335 12.211476 16 C 4.083562 3.612308 3.382369 5.752069 13.173170 17 C 4.642065 4.129970 4.309443 6.865734 14.103696 18 C 5.341287 4.300706 4.789721 7.141442 14.145164 19 C 5.433329 3.873864 4.384063 6.360515 13.267547 20 C 4.948297 3.278155 3.459527 5.168799 12.302613 21 C 5.731430 4.558740 3.763752 2.384242 9.942929 22 C 6.701609 5.780942 4.815588 1.342262 8.906308 23 C 8.419940 7.898146 6.748347 2.313205 7.763302 24 C 8.826190 7.946413 6.946583 1.345505 6.860599 25 C 10.242182 9.244249 8.302763 2.435302 5.395016 26 C 11.234197 10.402502 9.375961 3.717838 4.834014 27 C 12.552702 11.622659 10.643757 4.858625 3.512114 28 C 12.971030 11.818585 10.962160 5.063625 2.593672 29 C 12.127374 10.816907 10.064052 4.214358 3.516243 30 C 10.759749 9.498890 8.716199 2.830303 4.837008 31 C 14.370215 13.164332 12.339516 6.457166 1.168566 32 H 2.149881 2.098487 3.124261 8.881266 16.347820 33 H 2.151809 3.244559 2.135080 6.591639 14.003973 34 H 3.927047 4.025955 3.525545 5.918902 13.356009 35 H 6.104901 5.158558 5.772424 8.113649 14.931782 36 H 6.246785 4.723921 4.198664 2.556784 9.741414 37 H 9.138748 8.792786 7.586175 3.349004 7.691773 38 H 11.070976 10.452253 9.334604 4.073304 5.636020 39 H 13.347693 12.523097 11.493638 5.823382 3.490027 40 H 12.632647 11.171826 10.528640 4.853893 3.496493 41 H 10.169640 8.761633 8.089125 2.462857 5.658578 42 H 4.223013 2.504874 2.054265 4.703963 11.880965 43 H 4.013899 3.254441 2.081709 4.511162 11.744320 11 12 13 14 15 11 C 0.000000 12 C 2.085622 0.000000 13 C 3.463564 2.525565 0.000000 14 C 4.258657 3.240949 1.549592 0.000000 15 C 3.955338 3.617421 2.529599 1.562667 0.000000 16 C 3.978050 3.682673 3.515395 2.560920 1.396022 17 C 4.315058 4.596059 4.638862 3.834993 2.403405 18 C 4.668908 5.361576 5.025707 4.368444 2.808582 19 C 4.600514 5.266262 4.356342 3.834678 2.397522 20 C 4.254218 4.483658 3.125458 2.576833 1.394680 21 C 5.612033 4.635361 2.497010 1.475825 2.479596 22 C 6.767933 5.499152 3.517855 2.568921 3.708643 23 C 8.755041 7.137942 5.533785 4.738227 5.967602 24 C 8.951676 7.573222 5.603042 4.794477 5.883944 25 C 10.306195 8.992841 6.919153 6.158813 7.162175 26 C 11.410770 9.952773 8.022951 7.292104 8.372441 27 C 12.674983 11.276180 9.262145 8.552873 9.574418 28 C 12.949180 11.731069 9.544489 8.845453 9.736923 29 C 11.991721 10.933847 8.641236 7.941171 8.721729 30 C 10.651029 9.565657 7.301640 6.568276 7.387863 31 C 14.317284 13.134464 10.914035 10.236234 11.089615 32 H 1.081150 3.128595 4.449960 5.205511 4.690491 33 H 3.146808 1.080359 2.854733 3.367872 4.046738 34 H 4.184191 3.457835 3.740263 2.775159 2.170012 35 H 5.388313 6.279611 6.088470 5.454838 3.893777 36 H 5.897351 5.261446 2.948315 2.194084 2.700888 37 H 9.581707 7.851128 6.434462 5.685920 6.934748 38 H 11.375502 9.773828 8.047053 7.329601 8.497453 39 H 13.540057 12.055749 10.134077 9.439549 10.506015 40 H 12.389148 11.484349 9.111485 8.440364 9.096296 41 H 9.951048 9.031374 6.685713 5.958074 6.647507 42 H 3.755671 3.345655 1.088718 2.181263 2.840471 43 H 4.133738 2.791489 1.093520 2.154405 3.466690 16 17 18 19 20 16 C 0.000000 17 C 1.388681 0.000000 18 C 2.434104 1.397686 0.000000 19 C 2.760136 2.367000 1.373832 0.000000 20 C 2.400802 2.746000 2.399721 1.366437 0.000000 21 C 3.617729 4.780359 5.098957 4.347690 3.046316 22 C 4.639573 5.860276 6.299584 5.633683 4.381283 23 C 6.647811 7.916382 8.534155 7.999779 6.784507 24 C 6.751942 7.923456 8.323124 7.628408 6.437473 25 C 8.069900 9.170834 9.461123 8.698910 7.562399 26 C 9.198058 10.340523 10.723208 10.021136 8.873076 27 C 10.434961 11.526595 11.825778 11.075517 9.968828 28 C 10.683229 11.680311 11.816566 10.976540 9.939516 29 C 9.733197 10.662611 10.687239 9.786250 8.791553 30 C 8.398105 9.373202 9.459797 8.582827 7.533927 31 C 12.045730 13.003482 13.083369 12.220024 11.225020 32 H 4.610969 4.644779 4.816866 4.847423 4.776549 33 H 4.053231 5.125715 6.048598 5.994392 5.111183 34 H 1.083186 2.134557 3.402394 3.841843 3.396046 35 H 3.404875 2.148736 1.088185 2.173305 3.400126 36 H 3.990363 4.937484 4.953647 3.982020 2.733454 37 H 7.518888 8.799488 9.494297 9.021524 7.816847 38 H 9.226154 10.430137 10.944745 10.329897 9.150512 39 H 11.318539 12.436577 12.795282 12.082628 10.964321 40 H 10.150869 10.986637 10.876920 9.916562 9.004996 41 H 7.720684 8.623006 8.598890 7.660189 6.652365 42 H 4.035371 4.978460 5.065687 4.148563 2.928266 43 H 4.369486 5.588792 6.075451 5.426952 4.160397 21 22 23 24 25 21 C 0.000000 22 C 1.381926 0.000000 23 C 3.803299 2.438056 0.000000 24 C 3.536045 2.228708 1.398608 0.000000 25 C 4.809013 3.603365 2.542137 1.465749 0.000000 26 C 6.028463 4.731137 3.005500 2.503796 1.402627 27 C 7.227443 5.987906 4.389451 3.772758 2.423567 28 C 7.427996 6.337101 5.209736 4.266942 2.801347 29 C 6.480567 5.549452 4.961316 3.755243 2.423015 30 C 5.114755 4.166048 3.789496 2.478476 1.403103 31 C 8.804000 7.746643 6.609071 5.692035 4.226452 32 H 6.524105 7.736230 9.788089 9.934481 11.267772 33 H 4.668583 5.284346 6.604732 7.217662 8.658751 34 H 3.915625 4.711163 6.428464 6.753331 8.132307 35 H 6.147413 7.325323 9.534590 9.294307 10.386636 36 H 1.084839 2.085169 4.468881 3.876086 4.929434 37 H 4.850612 3.501829 1.081513 2.232950 2.927179 38 H 6.205210 4.841520 2.691928 2.737370 2.164888 39 H 8.163251 6.878213 5.043871 4.650039 3.408044 40 H 6.964696 6.193145 5.909665 4.625495 3.407844 41 H 4.482372 3.773476 4.064908 2.667148 2.147218 42 H 2.689438 3.818203 5.970660 5.798763 6.986888 43 H 2.791180 3.424780 5.068371 5.286500 6.602477 26 27 28 29 30 26 C 0.000000 27 C 1.384533 0.000000 28 C 2.412488 1.403344 0.000000 29 C 2.789446 2.428167 1.403641 0.000000 30 C 2.416462 2.790516 2.413066 1.384163 0.000000 31 C 3.714603 2.449767 1.425106 2.452322 3.716404 32 H 12.406328 13.652834 13.875172 12.871551 11.545809 33 H 9.503814 10.856034 11.428353 10.741797 9.374307 34 H 9.147688 10.437411 10.823187 9.984956 8.630975 35 H 11.652991 12.720702 12.662308 11.510149 10.325211 36 H 6.259194 7.332242 7.326263 6.230081 4.930370 37 H 2.864753 4.196031 5.252165 5.291369 4.307442 38 H 1.085571 2.131469 3.390080 3.874952 3.406456 39 H 2.148370 1.084602 2.157339 3.409620 3.875094 40 H 3.874201 3.409456 2.157305 1.084782 2.148077 41 H 3.394634 3.874954 3.400792 2.148008 1.084542 42 H 8.172950 9.325509 9.459592 8.458739 7.173933 43 H 7.587474 8.844930 9.236113 8.449874 7.125952 31 32 33 34 35 31 C 0.000000 32 H 15.228583 0.000000 33 H 12.842614 4.161712 0.000000 34 H 12.211573 4.903078 3.577184 0.000000 35 H 13.894901 5.351798 6.994508 4.277070 0.000000 36 H 8.640204 6.707927 5.465468 4.527440 5.947224 37 H 6.578299 10.632756 7.210233 7.194402 10.487068 38 H 4.579223 12.403817 9.219315 9.050019 11.899833 39 H 2.669727 14.538515 11.569056 11.254031 13.695673 40 H 2.673101 13.216313 11.379506 10.501945 11.644756 41 H 4.597318 10.797680 8.951783 8.066428 9.443611 42 H 10.779887 4.598824 3.839320 4.490436 6.089417 43 H 10.609078 5.164161 2.775619 4.393952 7.145772 36 37 38 39 40 36 H 0.000000 37 H 5.547587 0.000000 38 H 6.609302 2.182219 0.000000 39 H 8.334390 4.637797 2.457140 0.000000 40 H 6.556191 6.319139 4.959676 4.302997 0.000000 41 H 4.118037 4.794085 4.298264 4.959551 2.483519 42 H 2.730834 6.931333 8.327131 10.248808 8.817067 43 H 3.405076 5.876908 7.520715 9.653780 9.005991 41 42 43 41 H 0.000000 42 H 6.457780 0.000000 43 H 6.641292 1.783251 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): 0.3457962 0.0570052 0.0542759 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 2809.8796469697 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 2300 2122. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3208 3162. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539469 A.U. after 5 cycles NFock= 5 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 0.000000952 0.000000342 0.000000825 2 9 0.000001751 -0.000003336 -0.000000529 3 9 -0.000000869 -0.000000452 -0.000000844 4 8 0.000001436 -0.000000467 0.000000766 5 1 0.000001476 -0.000000998 0.000000529 6 7 0.000002175 -0.000000458 0.000001331 7 7 0.000000913 -0.000000159 0.000000497 8 7 0.000001133 0.000000129 0.000000833 9 7 -0.000000652 0.000000560 -0.000000011 10 7 -0.000003416 0.000002293 -0.000001142 11 6 0.000001559 -0.000000552 0.000000813 12 6 0.000002069 -0.000000154 0.000001295 13 6 0.000000621 0.000000430 0.000000594 14 6 0.000000524 -0.000000270 0.000000115 15 6 0.000000479 -0.000001143 -0.000000352 16 6 0.000001218 -0.000001877 -0.000000104 17 6 0.000001184 -0.000002568 -0.000000494 18 6 0.000000402 -0.000002613 -0.000001093 19 6 -0.000000291 -0.000002058 -0.000001170 20 6 -0.000000145 -0.000001156 -0.000000680 21 6 0.000000020 0.000000012 -0.000000060 22 6 0.000000070 0.000000125 0.000000125 23 6 0.000000408 0.000000751 0.000000750 24 6 -0.000000400 0.000000758 0.000000102 25 6 -0.000001034 0.000001089 -0.000000161 26 6 -0.000000874 0.000001466 0.000000179 27 6 -0.000001458 0.000001704 -0.000000143 28 6 -0.000002278 0.000001750 -0.000000659 29 6 -0.000002457 0.000001384 -0.000000984 30 6 -0.000001847 0.000001092 -0.000000705 31 6 -0.000002901 0.000002025 -0.000000967 32 1 0.000001544 -0.000000786 0.000000689 33 1 0.000002348 0.000000046 0.000001612 34 1 0.000001791 -0.000001902 0.000000224 35 1 0.000000361 -0.000003242 -0.000001447 36 1 -0.000000657 -0.000000003 -0.000000449 37 1 0.000000723 0.000000973 0.000000980 38 1 -0.000000245 0.000001498 0.000000605 39 1 -0.000001327 0.000002016 0.000000138 40 1 -0.000003083 0.000001365 -0.000001421 41 1 -0.000001988 0.000000827 -0.000000944 42 1 -0.000000003 0.000000640 0.000000339 43 1 0.000000768 0.000000922 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000028 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 DE= 4.09D-12 DEPred=-1.08D-12 R=-3.79D+00 Trust test=-3.79D+00 RLast= 1.11D-05 DXMaxT set to 1.43D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00128 0.00379 0.00619 0.00931 0.01149 Eigenvalues --- 0.01214 0.01537 0.01550 0.01663 0.01798 Eigenvalues --- 0.01819 0.01830 0.01996 0.02041 0.02047 Eigenvalues --- 0.02100 0.02120 0.02127 0.02131 0.02169 Eigenvalues --- 0.02173 0.02195 0.02205 0.02212 0.02217 Eigenvalues --- 0.02265 0.02302 0.02320 0.02446 0.02469 Eigenvalues --- 0.02477 0.03193 0.03724 0.04585 0.05150 Eigenvalues --- 0.05531 0.06404 0.06483 0.06975 0.07407 Eigenvalues --- 0.08302 0.08352 0.09309 0.12772 0.14504 Eigenvalues --- 0.15329 0.15728 0.15947 0.15982 0.15996 Eigenvalues --- 0.16003 0.16009 0.16011 0.16039 0.16101 Eigenvalues --- 0.16393 0.17419 0.20362 0.21363 0.22074 Eigenvalues --- 0.22646 0.22932 0.23427 0.23548 0.23725 Eigenvalues --- 0.23911 0.24322 0.24706 0.24788 0.24964 Eigenvalues --- 0.24992 0.25024 0.25206 0.26048 0.26084 Eigenvalues --- 0.26258 0.28900 0.32351 0.33465 0.34108 Eigenvalues --- 0.34273 0.34693 0.34860 0.35034 0.35060 Eigenvalues --- 0.35142 0.35186 0.35304 0.35470 0.35537 Eigenvalues --- 0.35763 0.36154 0.36367 0.37841 0.39387 Eigenvalues --- 0.39995 0.41390 0.41619 0.41712 0.42291 Eigenvalues --- 0.43474 0.43850 0.44554 0.45002 0.45241 Eigenvalues --- 0.46078 0.46417 0.46673 0.46974 0.49180 Eigenvalues --- 0.49854 0.51015 0.51121 0.51567 0.52570 Eigenvalues --- 0.53202 0.53802 0.54512 0.55005 0.55978 Eigenvalues --- 0.58965 0.65898 1.22510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.79251683D-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= 1.27865198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000229 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 3.38286 0.00000 0.00000 0.00000 0.00000 3.38286 R2 3.20530 0.00000 0.00000 0.00000 0.00000 3.20530 R3 2.54478 0.00000 0.00000 0.00000 0.00000 2.54478 R4 2.58146 -0.00000 0.00000 -0.00000 -0.00000 2.58146 R5 1.82666 0.00000 0.00000 0.00000 0.00000 1.82666 R6 2.68129 0.00000 0.00000 0.00000 0.00000 2.68129 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R9 2.57327 -0.00000 0.00000 0.00000 0.00000 2.57327 R10 2.50335 -0.00000 0.00000 -0.00000 -0.00000 2.50335 R11 2.55486 0.00000 0.00000 0.00000 0.00000 2.55486 R12 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R13 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R14 2.54264 -0.00000 0.00000 0.00000 0.00000 2.54264 R15 2.20827 0.00000 0.00000 0.00000 0.00000 2.20827 R16 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.92830 0.00000 0.00000 0.00000 0.00000 2.92830 R19 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R20 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R21 2.95301 -0.00000 0.00000 -0.00000 -0.00000 2.95301 R22 2.78891 0.00000 0.00000 0.00000 0.00000 2.78891 R23 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R24 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R25 2.62423 -0.00000 0.00000 -0.00000 -0.00000 2.62423 R26 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R27 2.64124 -0.00000 0.00000 -0.00000 -0.00000 2.64124 R28 2.59617 -0.00000 0.00000 -0.00000 -0.00000 2.59617 R29 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R30 2.58219 -0.00000 0.00000 -0.00000 -0.00000 2.58219 R31 2.61146 0.00000 0.00000 0.00000 0.00000 2.61146 R32 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R33 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R34 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R35 2.76986 -0.00000 0.00000 -0.00000 -0.00000 2.76986 R36 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R37 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R38 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R39 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R42 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R43 2.69306 0.00000 0.00000 0.00000 0.00000 2.69306 R44 2.61569 -0.00000 0.00000 0.00000 0.00000 2.61569 R45 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R46 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 A1 1.54816 0.00000 0.00000 0.00000 0.00000 1.54816 A2 1.88829 0.00000 0.00000 0.00000 0.00000 1.88829 A3 1.78218 0.00000 0.00000 -0.00000 -0.00000 1.78218 A4 1.77382 -0.00000 0.00000 -0.00000 -0.00000 1.77382 A5 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A6 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A7 2.25784 -0.00000 0.00000 -0.00000 -0.00000 2.25784 A8 1.95536 -0.00000 0.00000 -0.00000 -0.00000 1.95536 A9 2.02329 0.00000 0.00000 0.00000 0.00000 2.02329 A10 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14613 A11 2.11372 -0.00000 0.00000 -0.00000 -0.00000 2.11372 A12 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A13 2.21754 -0.00000 0.00000 -0.00000 -0.00000 2.21754 A14 2.13559 0.00000 0.00000 0.00000 0.00000 2.13559 A15 1.94763 0.00000 0.00000 0.00000 0.00000 1.94763 A16 1.88040 -0.00000 0.00000 0.00000 0.00000 1.88040 A17 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A18 1.92534 -0.00000 0.00000 0.00000 0.00000 1.92534 A19 1.88408 -0.00000 0.00000 -0.00000 -0.00000 1.88408 A20 1.91295 0.00000 0.00000 -0.00000 -0.00000 1.91295 A21 1.81952 0.00000 0.00000 -0.00000 -0.00000 1.81952 A22 1.93853 -0.00000 0.00000 0.00000 0.00000 1.93853 A23 1.95629 -0.00000 0.00000 -0.00000 -0.00000 1.95629 A24 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A25 1.94122 -0.00000 0.00000 -0.00000 -0.00000 1.94122 A26 1.90855 0.00000 0.00000 0.00000 0.00000 1.90855 A27 2.09069 -0.00000 0.00000 -0.00000 -0.00000 2.09069 A28 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A29 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A30 2.08265 -0.00000 0.00000 0.00000 0.00000 2.08265 A31 2.12313 0.00000 0.00000 -0.00000 -0.00000 2.12313 A32 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A33 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A34 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A35 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A36 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A37 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A38 2.15605 0.00000 0.00000 0.00000 0.00000 2.15605 A39 2.13387 0.00000 0.00000 0.00000 0.00000 2.13387 A40 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A41 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A42 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10353 A43 2.23412 -0.00000 0.00000 -0.00000 -0.00000 2.23412 A44 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 A45 2.00499 -0.00000 0.00000 -0.00000 -0.00000 2.00499 A46 1.96528 -0.00000 0.00000 -0.00000 -0.00000 1.96528 A47 2.18492 0.00000 0.00000 0.00000 0.00000 2.18492 A48 2.13163 0.00000 0.00000 0.00000 0.00000 2.13163 A49 1.95048 -0.00000 0.00000 -0.00000 -0.00000 1.95048 A50 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A51 2.23309 -0.00000 0.00000 -0.00000 -0.00000 2.23309 A52 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A53 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 2.18353 0.00000 0.00000 0.00000 0.00000 2.18353 A55 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A56 2.08575 -0.00000 0.00000 -0.00000 -0.00000 2.08575 A57 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A58 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A59 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A60 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A61 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A62 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.08921 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00406 D9 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D10 -0.01327 0.00000 0.00000 0.00000 0.00000 -0.01326 D11 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D12 -0.01443 0.00000 0.00000 0.00000 0.00000 -0.01443 D13 -3.02628 0.00000 0.00000 0.00000 0.00000 -3.02628 D14 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D15 -3.12548 -0.00000 0.00000 -0.00000 -0.00000 -3.12548 D16 0.01845 -0.00000 0.00000 -0.00000 -0.00000 0.01845 D17 -3.12640 -0.00000 0.00000 -0.00000 -0.00000 -3.12640 D18 3.01519 -0.00000 0.00000 -0.00000 -0.00000 3.01519 D19 -0.12966 -0.00000 0.00000 -0.00000 -0.00000 -0.12966 D20 1.71536 0.00000 0.00000 -0.00000 -0.00000 1.71536 D21 -0.40064 -0.00000 0.00000 -0.00000 -0.00000 -0.40064 D22 -2.48139 0.00000 0.00000 -0.00000 -0.00000 -2.48139 D23 -1.26807 -0.00000 0.00000 -0.00000 -0.00000 -1.26807 D24 2.89911 -0.00000 0.00000 -0.00000 -0.00000 2.89911 D25 0.81836 -0.00000 0.00000 -0.00000 -0.00000 0.81836 D26 0.01909 0.00000 0.00000 0.00000 0.00000 0.01909 D27 -3.06932 0.00000 0.00000 0.00000 0.00000 -3.06931 D28 -0.01586 -0.00000 0.00000 -0.00000 -0.00000 -0.01587 D29 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D30 1.18933 -0.00000 0.00000 0.00000 0.00000 1.18933 D31 -0.87965 -0.00000 0.00000 0.00000 0.00000 -0.87965 D32 -2.98226 -0.00000 0.00000 -0.00000 -0.00000 -2.98226 D33 -3.00418 0.00000 0.00000 0.00000 0.00000 -3.00418 D34 1.21002 0.00000 0.00000 0.00000 0.00000 1.21002 D35 -0.89259 -0.00000 0.00000 0.00000 0.00000 -0.89259 D36 -0.91441 0.00000 0.00000 0.00000 0.00000 -0.91441 D37 -2.98339 0.00000 0.00000 0.00000 0.00000 -2.98339 D38 1.19718 -0.00000 0.00000 -0.00000 -0.00000 1.19718 D39 -0.09162 -0.00000 0.00000 0.00000 0.00000 -0.09162 D40 -3.10623 -0.00000 0.00000 -0.00000 -0.00000 -3.10623 D41 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 D42 -1.11380 0.00000 0.00000 -0.00000 -0.00000 -1.11380 D43 -2.25970 -0.00000 0.00000 0.00000 0.00000 -2.25970 D44 1.00888 -0.00000 0.00000 -0.00000 -0.00000 1.00888 D45 0.21306 0.00000 0.00000 0.00000 0.00000 0.21306 D46 -2.94899 -0.00000 0.00000 0.00000 0.00000 -2.94899 D47 -1.81621 0.00000 0.00000 0.00000 0.00000 -1.81621 D48 1.30492 0.00000 0.00000 0.00000 0.00000 1.30492 D49 2.37070 -0.00000 0.00000 0.00000 0.00000 2.37070 D50 -0.79135 -0.00000 0.00000 0.00000 0.00000 -0.79135 D51 -3.03520 0.00000 0.00000 -0.00000 -0.00000 -3.03520 D52 0.03865 -0.00000 0.00000 -0.00000 -0.00000 0.03865 D53 -0.01752 0.00000 0.00000 0.00000 0.00000 -0.01752 D54 3.05633 -0.00000 0.00000 0.00000 0.00000 3.05633 D55 -0.00899 -0.00000 0.00000 -0.00000 -0.00000 -0.00899 D56 3.06754 -0.00000 0.00000 -0.00000 -0.00000 3.06754 D57 -3.02496 -0.00000 0.00000 -0.00000 -0.00000 -3.02496 D58 0.05158 -0.00000 0.00000 -0.00000 -0.00000 0.05158 D59 -3.13622 -0.00000 0.00000 -0.00000 -0.00000 -3.13622 D60 -0.04146 -0.00000 0.00000 0.00000 0.00000 -0.04146 D61 0.07126 0.00000 0.00000 0.00000 0.00000 0.07126 D62 -3.11718 0.00000 0.00000 0.00000 0.00000 -3.11717 D63 -3.12379 -0.00000 0.00000 -0.00000 -0.00000 -3.12379 D64 0.06552 -0.00000 0.00000 -0.00000 -0.00000 0.06552 D65 0.06510 -0.00000 0.00000 -0.00000 -0.00000 0.06510 D66 -3.02877 -0.00000 0.00000 -0.00000 -0.00000 -3.02877 D67 -0.03050 0.00000 0.00000 0.00000 0.00000 -0.03050 D68 3.06107 0.00000 0.00000 0.00000 0.00000 3.06108 D69 3.04742 -0.00000 0.00000 0.00000 0.00000 3.04742 D70 -0.02740 -0.00000 0.00000 0.00000 0.00000 -0.02740 D71 0.03809 -0.00000 0.00000 -0.00000 -0.00000 0.03809 D72 3.11960 -0.00000 0.00000 -0.00000 -0.00000 3.11959 D73 -3.08343 -0.00000 0.00000 -0.00000 -0.00000 -3.08343 D74 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D75 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D76 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D77 -3.12619 -0.00000 0.00000 0.00000 0.00000 -3.12619 D78 0.00829 -0.00000 0.00000 0.00000 0.00000 0.00829 D79 -3.10371 0.00000 0.00000 0.00000 0.00000 -3.10371 D80 0.03598 0.00000 0.00000 0.00000 0.00000 0.03598 D81 0.04533 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-0.00000 -0.00000 0.00044 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D102 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D105 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D106 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.839867D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200234 5.351653 7.781188 2 9 0 0.040473 7.361005 1.083427 3 9 0 2.841839 10.170455 4.825655 4 8 0 2.577851 5.935175 5.057039 5 1 0 1.626643 5.763311 5.062606 6 7 0 4.923557 6.180823 1.628730 7 7 0 4.782621 8.221894 2.627419 8 7 0 4.642887 7.223061 3.542335 9 7 0 1.784590 7.730398 8.792141 10 7 0 0.050863 9.111296 16.070957 11 6 0 4.951562 7.535934 1.506800 12 6 0 4.716681 6.023354 2.923398 13 6 0 4.291841 7.527860 4.906944 14 6 0 2.775444 7.336295 5.162044 15 6 0 1.979762 8.100361 4.055237 16 6 0 1.297284 7.382743 3.071304 17 6 0 0.700342 8.067458 2.020943 18 6 0 0.721638 9.462975 1.946081 19 6 0 1.426613 10.135397 2.914726 20 6 0 2.058107 9.487982 3.939040 21 6 0 2.387312 7.853582 6.488630 22 6 0 2.104120 7.133080 7.633356 23 6 0 1.821364 5.506392 9.427250 24 6 0 1.636476 6.843572 9.793133 25 6 0 1.297656 7.309634 11.140874 26 6 0 1.179458 6.418992 12.217976 27 6 0 0.859039 6.876695 13.484772 28 6 0 0.649636 8.247573 13.699758 29 6 0 0.766794 9.147021 12.628556 30 6 0 1.087459 8.678482 11.366195 31 6 0 0.320581 8.722878 15.002346 32 1 0 5.110209 8.038488 0.562790 33 1 0 4.617167 5.089804 3.457961 34 1 0 1.273100 6.299827 3.071542 35 1 0 0.151432 9.959756 1.163635 36 1 0 2.329014 8.930968 6.601393 37 1 0 1.740675 4.628295 10.053432 38 1 0 1.342284 5.355687 12.071914 39 1 0 0.770012 6.182948 14.313717 40 1 0 0.605026 10.206374 12.796943 41 1 0 1.180725 9.365439 10.532155 42 1 0 4.580426 8.559507 5.101188 43 1 0 4.834204 6.861572 5.583471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318611 0.000000 3 F 5.689261 5.453892 0.000000 4 O 2.811420 4.925533 4.249803 0.000000 5 H 2.808764 4.571918 4.577747 0.966625 0.000000 6 N 6.779141 5.053187 5.520059 4.161248 4.778646 7 N 6.439592 5.060930 3.520762 3.999144 4.683478 8 N 5.237996 5.219912 3.684809 2.866593 3.679650 9 N 2.617864 7.912185 4.775423 4.219368 4.219456 10 N 9.352806 15.089391 11.634784 11.737964 11.613608 11 C 7.190886 4.932408 4.733544 4.560826 5.180834 12 C 5.511970 5.200166 4.932754 3.022382 3.767249 13 C 4.167971 5.720250 3.015365 2.344554 3.200179 14 C 3.336104 4.910784 2.854825 1.418875 1.950362 15 C 4.635377 3.624796 2.371078 2.459542 2.569297 16 C 5.208038 2.351957 3.637958 2.771002 2.587725 17 C 6.542607 1.346640 4.107921 4.158071 3.926684 18 C 7.289561 2.372012 3.645233 5.056576 4.921309 19 C 6.867689 3.601707 2.378180 4.853527 4.875299 20 C 5.647258 4.092604 1.366049 3.760651 3.914299 21 C 2.822296 5.913248 2.887903 2.401258 2.642232 22 C 1.790133 6.871111 4.201555 2.880418 2.951781 23 C 1.696174 8.731011 6.630953 4.455880 4.376533 24 C 2.567404 8.869834 6.098926 4.913446 4.852313 25 C 3.991970 10.135847 7.102872 6.367188 6.280501 26 C 4.676139 11.232224 8.454786 7.312222 7.199251 27 C 6.054372 12.437764 9.474210 8.652598 8.530048 28 C 6.769060 12.662105 9.340928 9.152146 9.040271 29 C 6.321118 11.705016 8.138703 8.421623 8.332612 30 C 5.015808 10.419561 6.934155 7.039350 6.965930 31 C 8.188001 13.988190 10.583821 10.572401 10.452907 32 H 8.233609 5.141232 5.278523 5.570910 6.128622 33 H 4.959882 5.634084 5.552962 2.725897 3.460019 34 H 4.892789 2.568671 4.529859 2.403653 2.092171 35 H 8.320109 2.602355 4.548964 6.102734 5.915097 36 H 3.770942 6.176581 2.225435 3.379604 3.590995 37 H 2.428484 9.529921 7.697906 5.231896 5.119532 38 H 4.375662 11.245571 8.828303 7.146391 7.026906 39 H 6.738733 13.302655 10.498381 9.434816 9.300160 40 H 7.160363 12.067366 8.279255 9.057665 8.978000 41 H 4.971689 9.726068 5.997625 6.610262 6.564308 42 H 4.810202 6.179805 2.386160 3.301420 4.067558 43 H 3.748015 6.593914 3.936054 2.495290 3.430149 6 7 8 9 10 6 N 0.000000 7 N 2.276668 0.000000 8 N 2.197026 1.361714 0.000000 9 N 7.973001 6.872667 5.998976 0.000000 10 N 15.521236 14.279681 13.476590 7.608802 0.000000 11 C 1.360874 1.324715 2.082445 7.946303 15.447113 12 C 1.320515 2.219354 1.351972 6.778886 14.288581 13 C 3.600036 2.432855 1.441628 4.628400 12.046924 14 C 4.293462 3.352219 2.474596 3.783478 11.383249 15 C 4.270655 3.147928 2.850431 4.755336 12.211478 16 C 4.083563 3.612310 3.382370 5.752070 13.173172 17 C 4.642066 4.129972 4.309444 6.865736 14.103699 18 C 5.341288 4.300707 4.789722 7.141444 14.145167 19 C 5.433329 3.873865 4.384064 6.360516 13.267550 20 C 4.948297 3.278156 3.459528 5.168800 12.302615 21 C 5.731430 4.558740 3.763752 2.384242 9.942929 22 C 6.701609 5.780942 4.815588 1.342263 8.906308 23 C 8.419939 7.898145 6.748346 2.313205 7.763302 24 C 8.826189 7.946412 6.946582 1.345505 6.860599 25 C 10.242180 9.244248 8.302762 2.435302 5.395016 26 C 11.234195 10.402501 9.375959 3.717838 4.834014 27 C 12.552700 11.622657 10.643755 4.858625 3.512114 28 C 12.971029 11.818584 10.962158 5.063625 2.593672 29 C 12.127373 10.816906 10.064051 4.214358 3.516243 30 C 10.759748 9.498890 8.716198 2.830303 4.837008 31 C 14.370213 13.164330 12.339514 6.457165 1.168566 32 H 2.149881 2.098487 3.124261 8.881266 16.347818 33 H 2.151809 3.244559 2.135080 6.591638 14.003971 34 H 3.927048 4.025957 3.525546 5.918903 13.356011 35 H 6.104902 5.158559 5.772424 8.113651 14.931787 36 H 6.246786 4.723922 4.198665 2.556784 9.741414 37 H 9.138747 8.792785 7.586174 3.349004 7.691773 38 H 11.070974 10.452251 9.334601 4.073303 5.636020 39 H 13.347691 12.523095 11.493636 5.823382 3.490027 40 H 12.632647 11.171825 10.528639 4.853892 3.496493 41 H 10.169639 8.761633 8.089124 2.462857 5.658578 42 H 4.223013 2.504875 2.054266 4.703962 11.880962 43 H 4.013899 3.254441 2.081709 4.511160 11.744317 11 12 13 14 15 11 C 0.000000 12 C 2.085622 0.000000 13 C 3.463564 2.525565 0.000000 14 C 4.258657 3.240950 1.549592 0.000000 15 C 3.955339 3.617422 2.529599 1.562667 0.000000 16 C 3.978051 3.682674 3.515396 2.560919 1.396022 17 C 4.315060 4.596061 4.638862 3.834992 2.403404 18 C 4.668909 5.361577 5.025707 4.368444 2.808582 19 C 4.600515 5.266263 4.356342 3.834678 2.397522 20 C 4.254218 4.483659 3.125458 2.576832 1.394680 21 C 5.612033 4.635361 2.497010 1.475826 2.479596 22 C 6.767933 5.499152 3.517855 2.568921 3.708644 23 C 8.755040 7.137941 5.533783 4.738227 5.967603 24 C 8.951675 7.573221 5.603041 4.794477 5.883946 25 C 10.306194 8.992839 6.919151 6.158813 7.162177 26 C 11.410768 9.952771 8.022949 7.292104 8.372443 27 C 12.674982 11.276179 9.262142 8.552873 9.574419 28 C 12.949179 11.731067 9.544487 8.845453 9.736924 29 C 11.991720 10.933846 8.641235 7.941171 8.721731 30 C 10.651028 9.565656 7.301639 6.568276 7.387865 31 C 14.317283 13.134462 10.914033 10.236234 11.089617 32 H 1.081150 3.128595 4.449960 5.205511 4.690492 33 H 3.146808 1.080359 2.854733 3.367873 4.046739 34 H 4.184192 3.457837 3.740263 2.775159 2.170012 35 H 5.388314 6.279612 6.088470 5.454838 3.893777 36 H 5.897352 5.261447 2.948315 2.194084 2.700888 37 H 9.581706 7.851126 6.434460 5.685920 6.934750 38 H 11.375500 9.773826 8.047051 7.329601 8.497454 39 H 13.540055 12.055747 10.134074 9.439549 10.506017 40 H 12.389147 11.484348 9.111484 8.440364 9.096297 41 H 9.951048 9.031373 6.685712 5.958074 6.647508 42 H 3.755672 3.345655 1.088718 2.181264 2.840472 43 H 4.133738 2.791489 1.093520 2.154405 3.466690 16 17 18 19 20 16 C 0.000000 17 C 1.388681 0.000000 18 C 2.434104 1.397686 0.000000 19 C 2.760135 2.367000 1.373832 0.000000 20 C 2.400802 2.745999 2.399721 1.366437 0.000000 21 C 3.617729 4.780360 5.098957 4.347690 3.046316 22 C 4.639573 5.860277 6.299585 5.633684 4.381284 23 C 6.647812 7.916384 8.534157 7.999780 6.784508 24 C 6.751944 7.923458 8.323126 7.628410 6.437475 25 C 8.069902 9.170836 9.461126 8.698912 7.562400 26 C 9.198060 10.340526 10.723211 10.021138 8.873077 27 C 10.434963 11.526599 11.825781 11.075520 9.968830 28 C 10.683231 11.680314 11.816569 10.976542 9.939518 29 C 9.733199 10.662613 10.687242 9.786252 8.791554 30 C 8.398107 9.373204 9.459800 8.582829 7.533928 31 C 12.045733 13.003485 13.083373 12.220027 11.225021 32 H 4.610969 4.644780 4.816867 4.847423 4.776550 33 H 4.053233 5.125717 6.048599 5.994393 5.111183 34 H 1.083186 2.134557 3.402393 3.841843 3.396046 35 H 3.404875 2.148736 1.088185 2.173305 3.400126 36 H 3.990363 4.937484 4.953647 3.982020 2.733455 37 H 7.518889 8.799490 9.494299 9.021526 7.816848 38 H 9.226157 10.430140 10.944748 10.329900 9.150514 39 H 11.318542 12.436581 12.795286 12.082631 10.964322 40 H 10.150871 10.986639 10.876923 9.916565 9.004997 41 H 7.720685 8.623008 8.598892 7.660191 6.652367 42 H 4.035371 4.978461 5.065688 4.148564 2.928267 43 H 4.369486 5.588792 6.075451 5.426952 4.160397 21 22 23 24 25 21 C 0.000000 22 C 1.381926 0.000000 23 C 3.803300 2.438057 0.000000 24 C 3.536046 2.228709 1.398607 0.000000 25 C 4.809013 3.603365 2.542137 1.465749 0.000000 26 C 6.028463 4.731137 3.005500 2.503796 1.402627 27 C 7.227443 5.987906 4.389451 3.772758 2.423567 28 C 7.427996 6.337101 5.209736 4.266942 2.801347 29 C 6.480567 5.549452 4.961316 3.755243 2.423015 30 C 5.114755 4.166048 3.789496 2.478476 1.403103 31 C 8.804000 7.746643 6.609071 5.692035 4.226452 32 H 6.524105 7.736230 9.788088 9.934480 11.267771 33 H 4.668584 5.284345 6.604731 7.217661 8.658750 34 H 3.915625 4.711164 6.428465 6.753332 8.132309 35 H 6.147413 7.325325 9.534592 9.294310 10.386639 36 H 1.084839 2.085169 4.468881 3.876086 4.929434 37 H 4.850612 3.501829 1.081513 2.232950 2.927179 38 H 6.205210 4.841520 2.691928 2.737370 2.164888 39 H 8.163251 6.878213 5.043871 4.650039 3.408044 40 H 6.964696 6.193145 5.909665 4.625495 3.407844 41 H 4.482372 3.773476 4.064908 2.667148 2.147218 42 H 2.689438 3.818201 5.970657 5.798761 6.986886 43 H 2.791179 3.424778 5.068368 5.286497 6.602474 26 27 28 29 30 26 C 0.000000 27 C 1.384533 0.000000 28 C 2.412488 1.403344 0.000000 29 C 2.789446 2.428167 1.403641 0.000000 30 C 2.416462 2.790516 2.413066 1.384163 0.000000 31 C 3.714603 2.449767 1.425106 2.452322 3.716404 32 H 12.406326 13.652832 13.875171 12.871550 11.545808 33 H 9.503812 10.856032 11.428351 10.741796 9.374306 34 H 9.147690 10.437413 10.823189 9.984958 8.630976 35 H 11.652995 12.720707 12.662312 11.510153 10.325214 36 H 6.259194 7.332242 7.326263 6.230081 4.930370 37 H 2.864753 4.196031 5.252165 5.291369 4.307442 38 H 1.085571 2.131469 3.390080 3.874952 3.406456 39 H 2.148370 1.084602 2.157339 3.409620 3.875094 40 H 3.874201 3.409456 2.157305 1.084782 2.148077 41 H 3.394634 3.874954 3.400792 2.148008 1.084542 42 H 8.172947 9.325506 9.459589 8.458737 7.173932 43 H 7.587470 8.844926 9.236110 8.449871 7.125950 31 32 33 34 35 31 C 0.000000 32 H 15.228582 0.000000 33 H 12.842612 4.161712 0.000000 34 H 12.211575 4.903079 3.577186 0.000000 35 H 13.894905 5.351799 6.994509 4.277070 0.000000 36 H 8.640203 6.707928 5.465469 4.527440 5.947224 37 H 6.578299 10.632755 7.210231 7.194404 10.487071 38 H 4.579223 12.403815 9.219313 9.050022 11.899837 39 H 2.669727 14.538513 11.569054 11.254034 13.695677 40 H 2.673101 13.216312 11.379505 10.501946 11.644760 41 H 4.597318 10.797680 8.951783 8.066429 9.443613 42 H 10.779884 4.598824 3.839320 4.490437 6.089417 43 H 10.609074 5.164161 2.775618 4.393952 7.145772 36 37 38 39 40 36 H 0.000000 37 H 5.547587 0.000000 38 H 6.609302 2.182220 0.000000 39 H 8.334390 4.637797 2.457140 0.000000 40 H 6.556191 6.319139 4.959676 4.302997 0.000000 41 H 4.118037 4.794085 4.298264 4.959551 2.483519 42 H 2.730834 6.931330 8.327128 10.248804 8.817065 43 H 3.405076 5.876904 7.520711 9.653776 9.005989 41 42 43 41 H 0.000000 42 H 6.457779 0.000000 43 H 6.641291 1.783251 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): 0.3457961 0.0570052 0.0542759 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 2809.8795683279 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2831 1310. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1684 173. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539469 A.U. after 4 cycles NFock= 4 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 0.000000967 0.000000380 0.000000921 2 9 0.000001739 -0.000003370 -0.000000548 3 9 -0.000000770 -0.000000374 -0.000000723 4 8 0.000001436 -0.000000467 0.000000748 5 1 0.000001522 -0.000000971 0.000000514 6 7 0.000002304 -0.000000470 0.000001330 7 7 0.000000808 -0.000000179 0.000000503 8 7 0.000001192 0.000000136 0.000000874 9 7 -0.000000610 0.000000451 -0.000000097 10 7 -0.000003403 0.000002274 -0.000001191 11 6 0.000001555 -0.000000542 0.000000786 12 6 0.000001893 -0.000000136 0.000001290 13 6 0.000000647 0.000000402 0.000000631 14 6 0.000000561 -0.000000367 0.000000233 15 6 0.000000586 -0.000001247 -0.000000171 16 6 0.000001182 -0.000001965 -0.000000191 17 6 0.000001117 -0.000002608 -0.000000583 18 6 0.000000320 -0.000002785 -0.000001190 19 6 -0.000000257 -0.000001554 -0.000001183 20 6 -0.000000147 -0.000001275 -0.000000692 21 6 -0.000000030 -0.000000022 0.000000096 22 6 0.000000063 0.000000202 0.000000091 23 6 0.000000407 0.000000766 0.000000644 24 6 -0.000000389 0.000000816 0.000000054 25 6 -0.000001039 0.000001091 -0.000000148 26 6 -0.000000866 0.000001464 0.000000169 27 6 -0.000001459 0.000001729 -0.000000128 28 6 -0.000002275 0.000001724 -0.000000666 29 6 -0.000002458 0.000001377 -0.000000990 30 6 -0.000001855 0.000001098 -0.000000704 31 6 -0.000002909 0.000002034 -0.000000934 32 1 0.000001549 -0.000000772 0.000000664 33 1 0.000002335 0.000000040 0.000001620 34 1 0.000001790 -0.000001922 0.000000224 35 1 0.000000336 -0.000003216 -0.000001477 36 1 -0.000000644 -0.000000043 -0.000000464 37 1 0.000000723 0.000001006 0.000000953 38 1 -0.000000253 0.000001519 0.000000611 39 1 -0.000001329 0.000002029 0.000000123 40 1 -0.000003079 0.000001348 -0.000001422 41 1 -0.000001987 0.000000808 -0.000000921 42 1 -0.000000018 0.000000639 0.000000324 43 1 0.000000745 0.000000950 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000031 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 Trust test= 0.00D+00 RLast= 5.86D-06 DXMaxT set to 1.43D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00128 0.00380 0.00619 0.00925 0.01143 Eigenvalues --- 0.01214 0.01538 0.01550 0.01661 0.01798 Eigenvalues --- 0.01819 0.01830 0.01997 0.02041 0.02047 Eigenvalues --- 0.02101 0.02120 0.02127 0.02136 0.02169 Eigenvalues --- 0.02173 0.02196 0.02205 0.02212 0.02217 Eigenvalues --- 0.02265 0.02304 0.02320 0.02445 0.02470 Eigenvalues --- 0.02479 0.03197 0.03754 0.04587 0.05152 Eigenvalues --- 0.05534 0.06415 0.06475 0.06974 0.07395 Eigenvalues --- 0.08302 0.08360 0.09314 0.12777 0.14398 Eigenvalues --- 0.15307 0.15721 0.15947 0.15982 0.15997 Eigenvalues --- 0.16003 0.16009 0.16014 0.16041 0.16095 Eigenvalues --- 0.16361 0.17332 0.20390 0.21384 0.22074 Eigenvalues --- 0.22634 0.22932 0.23437 0.23547 0.23721 Eigenvalues --- 0.23900 0.24314 0.24736 0.24787 0.24966 Eigenvalues --- 0.24992 0.25038 0.25201 0.26032 0.26082 Eigenvalues --- 0.26269 0.28908 0.32399 0.33481 0.34104 Eigenvalues --- 0.34262 0.34696 0.34861 0.35034 0.35064 Eigenvalues --- 0.35142 0.35187 0.35304 0.35476 0.35548 Eigenvalues --- 0.35774 0.36180 0.36384 0.37849 0.39404 Eigenvalues --- 0.39992 0.41388 0.41624 0.41701 0.42293 Eigenvalues --- 0.43485 0.43825 0.44561 0.45017 0.45245 Eigenvalues --- 0.46076 0.46402 0.46669 0.46905 0.49207 Eigenvalues --- 0.49846 0.51009 0.51116 0.51572 0.52581 Eigenvalues --- 0.53200 0.53791 0.54523 0.54959 0.55954 Eigenvalues --- 0.58992 0.65924 1.22510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.65930897D-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= 1.27824560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38286 -0.00000 0.00000 -0.00000 -0.00000 3.38286 R2 3.20530 -0.00000 0.00000 -0.00000 -0.00000 3.20530 R3 2.54478 0.00000 0.00000 0.00000 0.00000 2.54478 R4 2.58146 0.00000 0.00000 0.00000 0.00000 2.58146 R5 1.82666 -0.00000 0.00000 -0.00000 -0.00000 1.82666 R6 2.68129 -0.00000 0.00000 -0.00000 -0.00000 2.68129 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.49541 -0.00000 0.00000 0.00000 0.00000 2.49541 R9 2.57327 -0.00000 0.00000 -0.00000 -0.00000 2.57327 R10 2.50335 0.00000 0.00000 0.00000 0.00000 2.50335 R11 2.55486 0.00000 0.00000 0.00000 0.00000 2.55486 R12 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R13 2.53651 -0.00000 0.00000 0.00000 0.00000 2.53651 R14 2.54264 -0.00000 0.00000 -0.00000 -0.00000 2.54264 R15 2.20827 -0.00000 0.00000 -0.00000 -0.00000 2.20827 R16 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.92830 -0.00000 0.00000 -0.00000 -0.00000 2.92830 R19 2.05738 0.00000 0.00000 -0.00000 -0.00000 2.05738 R20 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R21 2.95301 -0.00000 0.00000 -0.00000 -0.00000 2.95301 R22 2.78891 0.00000 0.00000 0.00000 0.00000 2.78891 R23 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R24 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R25 2.62423 0.00000 0.00000 0.00000 0.00000 2.62423 R26 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R27 2.64124 0.00000 0.00000 0.00000 0.00000 2.64124 R28 2.59617 0.00000 0.00000 0.00000 0.00000 2.59617 R29 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R30 2.58219 0.00000 0.00000 0.00000 0.00000 2.58219 R31 2.61146 -0.00000 0.00000 -0.00000 -0.00000 2.61146 R32 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R33 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R34 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R35 2.76986 -0.00000 0.00000 -0.00000 -0.00000 2.76986 R36 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R37 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R38 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R39 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R42 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R43 2.69306 -0.00000 0.00000 -0.00000 -0.00000 2.69306 R44 2.61569 -0.00000 0.00000 -0.00000 -0.00000 2.61569 R45 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R46 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 A1 1.54816 -0.00000 0.00000 -0.00000 -0.00000 1.54816 A2 1.88829 -0.00000 0.00000 -0.00000 -0.00000 1.88829 A3 1.78218 0.00000 0.00000 0.00000 0.00000 1.78218 A4 1.77382 -0.00000 0.00000 0.00000 0.00000 1.77382 A5 1.91528 -0.00000 0.00000 -0.00000 -0.00000 1.91528 A6 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A7 2.25784 -0.00000 0.00000 -0.00000 -0.00000 2.25784 A8 1.95536 -0.00000 0.00000 -0.00000 -0.00000 1.95536 A9 2.02329 0.00000 0.00000 -0.00000 -0.00000 2.02329 A10 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A11 2.11372 -0.00000 0.00000 -0.00000 -0.00000 2.11372 A12 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A13 2.21754 -0.00000 0.00000 -0.00000 -0.00000 2.21754 A14 2.13559 0.00000 0.00000 0.00000 0.00000 2.13559 A15 1.94763 -0.00000 0.00000 -0.00000 -0.00000 1.94763 A16 1.88040 0.00000 0.00000 0.00000 0.00000 1.88040 A17 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A18 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A19 1.88408 0.00000 0.00000 0.00000 0.00000 1.88408 A20 1.91295 -0.00000 0.00000 0.00000 0.00000 1.91295 A21 1.81952 -0.00000 0.00000 -0.00000 -0.00000 1.81952 A22 1.93853 0.00000 0.00000 0.00000 0.00000 1.93853 A23 1.95629 0.00000 0.00000 0.00000 0.00000 1.95629 A24 1.89782 -0.00000 0.00000 -0.00000 -0.00000 1.89782 A25 1.94122 -0.00000 0.00000 -0.00000 -0.00000 1.94122 A26 1.90855 0.00000 0.00000 0.00000 0.00000 1.90855 A27 2.09069 0.00000 0.00000 0.00000 0.00000 2.09069 A28 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A29 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A30 2.08265 0.00000 0.00000 -0.00000 -0.00000 2.08265 A31 2.12313 -0.00000 0.00000 0.00000 0.00000 2.12313 A32 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A33 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A34 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A35 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A36 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A37 2.07869 -0.00000 0.00000 -0.00000 -0.00000 2.07869 A38 2.15605 -0.00000 0.00000 -0.00000 -0.00000 2.15605 A39 2.13387 -0.00000 0.00000 -0.00000 -0.00000 2.13386 A40 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A41 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A42 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 A43 2.23412 -0.00000 0.00000 -0.00000 -0.00000 2.23412 A44 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 A45 2.00499 0.00000 0.00000 0.00000 0.00000 2.00499 A46 1.96528 0.00000 0.00000 0.00000 0.00000 1.96528 A47 2.18492 0.00000 0.00000 0.00000 0.00000 2.18492 A48 2.13163 -0.00000 0.00000 -0.00000 -0.00000 2.13163 A49 1.95048 0.00000 0.00000 0.00000 0.00000 1.95048 A50 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A51 2.23309 -0.00000 0.00000 -0.00000 -0.00000 2.23309 A52 2.00532 0.00000 0.00000 -0.00000 -0.00000 2.00532 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 2.18353 -0.00000 0.00000 -0.00000 -0.00000 2.18353 A55 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A56 2.08575 0.00000 0.00000 0.00000 0.00000 2.08575 A57 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A58 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A59 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A60 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A61 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A62 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.08921 -0.00000 0.00000 -0.00000 -0.00000 2.08921 A64 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A67 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A68 2.08848 0.00000 0.00000 0.00000 0.00000 2.08848 A69 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A70 2.10761 0.00000 0.00000 0.00000 0.00000 2.10761 A71 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A72 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 A74 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 -0.01368 0.00000 0.00000 0.00000 0.00000 -0.01368 D2 3.07280 0.00000 0.00000 0.00000 0.00000 3.07281 D3 0.00467 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D4 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D5 -2.98175 0.00000 0.00000 0.00000 0.00000 -2.98175 D6 -0.94080 -0.00000 0.00000 0.00000 0.00000 -0.94080 D7 1.19993 0.00000 0.00000 0.00000 0.00000 1.19993 D8 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D9 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D10 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01327 D11 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D12 -0.01443 -0.00000 0.00000 -0.00000 -0.00000 -0.01443 D13 -3.02628 -0.00000 0.00000 -0.00000 -0.00000 -3.02628 D14 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D15 -3.12548 0.00000 0.00000 0.00000 0.00000 -3.12548 D16 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D17 -3.12640 0.00000 0.00000 0.00000 0.00000 -3.12640 D18 3.01519 0.00000 0.00000 0.00000 0.00000 3.01519 D19 -0.12966 -0.00000 0.00000 -0.00000 -0.00000 -0.12966 D20 1.71536 -0.00000 0.00000 -0.00000 -0.00000 1.71536 D21 -0.40064 -0.00000 0.00000 -0.00000 -0.00000 -0.40064 D22 -2.48139 -0.00000 0.00000 -0.00000 -0.00000 -2.48139 D23 -1.26807 0.00000 0.00000 -0.00000 -0.00000 -1.26807 D24 2.89911 0.00000 0.00000 -0.00000 -0.00000 2.89911 D25 0.81836 -0.00000 0.00000 -0.00000 -0.00000 0.81836 D26 0.01909 -0.00000 0.00000 -0.00000 -0.00000 0.01909 D27 -3.06931 -0.00000 0.00000 -0.00000 -0.00000 -3.06932 D28 -0.01587 -0.00000 0.00000 0.00000 0.00000 -0.01587 D29 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D30 1.18933 -0.00000 0.00000 -0.00000 -0.00000 1.18933 D31 -0.87965 -0.00000 0.00000 -0.00000 -0.00000 -0.87965 D32 -2.98226 -0.00000 0.00000 -0.00000 -0.00000 -2.98226 D33 -3.00418 -0.00000 0.00000 -0.00000 -0.00000 -3.00418 D34 1.21002 -0.00000 0.00000 -0.00000 -0.00000 1.21002 D35 -0.89259 -0.00000 0.00000 -0.00000 -0.00000 -0.89259 D36 -0.91441 0.00000 0.00000 -0.00000 -0.00000 -0.91441 D37 -2.98339 0.00000 0.00000 -0.00000 -0.00000 -2.98339 D38 1.19718 0.00000 0.00000 -0.00000 -0.00000 1.19718 D39 -0.09162 0.00000 0.00000 -0.00000 -0.00000 -0.09162 D40 -3.10623 0.00000 0.00000 -0.00000 -0.00000 -3.10623 D41 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 D42 -1.11380 0.00000 0.00000 -0.00000 -0.00000 -1.11380 D43 -2.25970 -0.00000 0.00000 -0.00000 -0.00000 -2.25970 D44 1.00888 -0.00000 0.00000 -0.00000 -0.00000 1.00888 D45 0.21306 -0.00000 0.00000 0.00000 0.00000 0.21306 D46 -2.94899 -0.00000 0.00000 -0.00000 -0.00000 -2.94899 D47 -1.81621 -0.00000 0.00000 0.00000 0.00000 -1.81621 D48 1.30492 -0.00000 0.00000 0.00000 0.00000 1.30492 D49 2.37070 0.00000 0.00000 0.00000 0.00000 2.37070 D50 -0.79135 0.00000 0.00000 0.00000 0.00000 -0.79135 D51 -3.03520 -0.00000 0.00000 -0.00000 -0.00000 -3.03520 D52 0.03865 -0.00000 0.00000 -0.00000 -0.00000 0.03865 D53 -0.01752 -0.00000 0.00000 -0.00000 -0.00000 -0.01752 D54 3.05633 -0.00000 0.00000 -0.00000 -0.00000 3.05633 D55 -0.00899 -0.00000 0.00000 -0.00000 -0.00000 -0.00899 D56 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D57 -3.02496 -0.00000 0.00000 0.00000 0.00000 -3.02496 D58 0.05158 0.00000 0.00000 0.00000 0.00000 0.05158 D59 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D60 -0.04146 0.00000 0.00000 0.00000 0.00000 -0.04146 D61 0.07126 0.00000 0.00000 0.00000 0.00000 0.07126 D62 -3.11717 0.00000 0.00000 0.00000 0.00000 -3.11717 D63 -3.12379 -0.00000 0.00000 -0.00000 -0.00000 -3.12379 D64 0.06552 -0.00000 0.00000 -0.00000 -0.00000 0.06552 D65 0.06510 -0.00000 0.00000 -0.00000 -0.00000 0.06510 D66 -3.02877 -0.00000 0.00000 -0.00000 -0.00000 -3.02877 D67 -0.03050 0.00000 0.00000 0.00000 0.00000 -0.03050 D68 3.06108 0.00000 0.00000 0.00000 0.00000 3.06108 D69 3.04742 0.00000 0.00000 -0.00000 -0.00000 3.04742 D70 -0.02740 -0.00000 0.00000 -0.00000 -0.00000 -0.02740 D71 0.03809 0.00000 0.00000 -0.00000 -0.00000 0.03809 D72 3.11959 -0.00000 0.00000 -0.00000 -0.00000 3.11959 D73 -3.08343 0.00000 0.00000 -0.00000 -0.00000 -3.08343 D74 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D75 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D76 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D77 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D78 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D79 -3.10371 -0.00000 0.00000 -0.00000 -0.00000 -3.10371 D80 0.03598 -0.00000 0.00000 -0.00000 -0.00000 0.03598 D81 0.04533 -0.00000 0.00000 -0.00000 -0.00000 0.04533 D82 -3.09817 -0.00000 0.00000 -0.00000 -0.00000 -3.09817 D83 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D84 0.00390 -0.00000 0.00000 -0.00000 -0.00000 0.00390 D85 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D86 -3.13580 -0.00000 0.00000 -0.00000 -0.00000 -3.13580 D87 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D88 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D89 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D90 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D93 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D94 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D95 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D96 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D97 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D98 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D99 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D102 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D103 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D106 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.037104D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7901 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6962 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3466 -DE/DX = 0.0 ! ! R4 R(3,20) 1.366 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9666 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4189 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3609 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3205 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3617 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3247 -DE/DX = 0.0 ! ! R11 R(8,12) 1.352 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4416 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3423 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3455 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1686 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0811 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5496 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0887 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0935 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5627 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4758 -DE/DX = 0.0 ! ! R23 R(15,16) 1.396 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3947 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3887 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3977 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3738 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0882 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3664 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3819 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3986 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0815 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4657 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4026 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4031 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3845 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0856 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4033 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0846 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4036 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4251 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3842 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0848 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0845 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.703 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.191 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1112 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6324 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7373 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.3907 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3644 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0341 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.9258 -DE/DX = 0.0 ! ! A10 A(6,11,32) 122.9643 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1074 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5837 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0557 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3603 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.5912 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.739 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.6345 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.3137 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9498 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.604 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2509 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.0699 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0873 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7373 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.2234 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.3517 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7878 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.1233 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.6975 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3268 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.6465 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9152 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.5908 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6017 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.7535 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.3061 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.1004 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.5327 -DE/DX = 0.0 ! ! A39 A(18,19,20) 122.2615 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.3738 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.9953 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.5236 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.0056 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.1077 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.8774 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6023 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.1868 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.1334 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7542 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2966 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9466 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.8965 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.9953 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.107 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5786 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5047 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9167 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8107 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.3975 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7914 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8437 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4534 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.7028 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.7756 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0189 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.2055 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8963 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.6608 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4429 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.757 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.7876 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.4554 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9302 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0029 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.7839 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.0587 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.2678 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7324 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8416 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.9037 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 68.7508 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2325 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6671 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.76 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.4374 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.8265 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.3932 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3689 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0771 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.057 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.1295 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.7577 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.4288 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.2827 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.9552 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -142.1734 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6551 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.107 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.8887 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.094 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.8588 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.909 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4755 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.1436 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.4003 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -170.8711 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.127 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.3291 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.1417 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3917 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.9356 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5936 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.2494 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.9739 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 108.9086 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.816 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4711 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8044 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 12.2077 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -168.9646 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0612 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.7664 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.8311 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.3412 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -173.9042 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.2144 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0036 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.115 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5153 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.7573 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.3174 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.9553 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.6919 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.3756 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.0827 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.601 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.9801 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.754 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.7301 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.5358 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7473 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.3867 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.6043 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.5697 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.1821 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.7396 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6676 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1101 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2961 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.8889 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1176 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4752 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.8294 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.0616 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 2.597 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -177.512 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9803 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2237 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0887 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6679 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9768 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.023 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0829 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9169 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.038 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9441 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7224 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1837 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0197 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9559 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8871 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.049 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0253 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9691 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9614 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.033 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0266 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9732 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.979 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0212 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200234 5.351653 7.781188 2 9 0 0.040473 7.361005 1.083427 3 9 0 2.841839 10.170455 4.825655 4 8 0 2.577851 5.935175 5.057039 5 1 0 1.626643 5.763311 5.062606 6 7 0 4.923557 6.180823 1.628730 7 7 0 4.782621 8.221894 2.627419 8 7 0 4.642887 7.223061 3.542335 9 7 0 1.784590 7.730398 8.792141 10 7 0 0.050863 9.111296 16.070957 11 6 0 4.951562 7.535934 1.506800 12 6 0 4.716681 6.023354 2.923398 13 6 0 4.291841 7.527860 4.906944 14 6 0 2.775444 7.336295 5.162044 15 6 0 1.979762 8.100361 4.055237 16 6 0 1.297284 7.382743 3.071304 17 6 0 0.700342 8.067458 2.020943 18 6 0 0.721638 9.462975 1.946081 19 6 0 1.426613 10.135397 2.914726 20 6 0 2.058107 9.487982 3.939040 21 6 0 2.387312 7.853582 6.488630 22 6 0 2.104120 7.133080 7.633356 23 6 0 1.821364 5.506392 9.427250 24 6 0 1.636476 6.843572 9.793133 25 6 0 1.297656 7.309634 11.140874 26 6 0 1.179458 6.418992 12.217976 27 6 0 0.859039 6.876695 13.484772 28 6 0 0.649636 8.247573 13.699758 29 6 0 0.766794 9.147021 12.628556 30 6 0 1.087459 8.678482 11.366195 31 6 0 0.320581 8.722878 15.002346 32 1 0 5.110209 8.038488 0.562790 33 1 0 4.617167 5.089804 3.457961 34 1 0 1.273100 6.299827 3.071542 35 1 0 0.151432 9.959756 1.163635 36 1 0 2.329014 8.930968 6.601393 37 1 0 1.740675 4.628295 10.053432 38 1 0 1.342284 5.355687 12.071914 39 1 0 0.770012 6.182948 14.313717 40 1 0 0.605026 10.206374 12.796943 41 1 0 1.180725 9.365439 10.532155 42 1 0 4.580426 8.559507 5.101188 43 1 0 4.834204 6.861572 5.583471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318611 0.000000 3 F 5.689261 5.453892 0.000000 4 O 2.811420 4.925533 4.249803 0.000000 5 H 2.808764 4.571918 4.577747 0.966625 0.000000 6 N 6.779141 5.053187 5.520059 4.161248 4.778646 7 N 6.439592 5.060930 3.520762 3.999144 4.683478 8 N 5.237996 5.219912 3.684809 2.866593 3.679650 9 N 2.617864 7.912185 4.775423 4.219368 4.219456 10 N 9.352806 15.089391 11.634784 11.737964 11.613608 11 C 7.190886 4.932408 4.733544 4.560826 5.180834 12 C 5.511970 5.200166 4.932754 3.022382 3.767249 13 C 4.167971 5.720250 3.015365 2.344554 3.200179 14 C 3.336104 4.910784 2.854825 1.418875 1.950362 15 C 4.635377 3.624796 2.371078 2.459542 2.569297 16 C 5.208038 2.351957 3.637958 2.771002 2.587725 17 C 6.542607 1.346640 4.107921 4.158071 3.926684 18 C 7.289561 2.372012 3.645233 5.056576 4.921309 19 C 6.867689 3.601707 2.378180 4.853527 4.875299 20 C 5.647258 4.092604 1.366049 3.760651 3.914299 21 C 2.822296 5.913248 2.887903 2.401258 2.642232 22 C 1.790133 6.871111 4.201555 2.880418 2.951781 23 C 1.696174 8.731011 6.630953 4.455880 4.376533 24 C 2.567404 8.869834 6.098926 4.913446 4.852313 25 C 3.991970 10.135847 7.102872 6.367188 6.280501 26 C 4.676139 11.232224 8.454786 7.312222 7.199251 27 C 6.054372 12.437764 9.474210 8.652598 8.530048 28 C 6.769060 12.662105 9.340928 9.152146 9.040271 29 C 6.321118 11.705016 8.138703 8.421623 8.332612 30 C 5.015808 10.419561 6.934155 7.039350 6.965930 31 C 8.188001 13.988190 10.583821 10.572401 10.452907 32 H 8.233609 5.141232 5.278523 5.570910 6.128622 33 H 4.959882 5.634084 5.552962 2.725897 3.460019 34 H 4.892789 2.568671 4.529859 2.403653 2.092171 35 H 8.320109 2.602355 4.548964 6.102734 5.915097 36 H 3.770942 6.176581 2.225435 3.379604 3.590995 37 H 2.428484 9.529921 7.697906 5.231896 5.119532 38 H 4.375662 11.245571 8.828303 7.146391 7.026906 39 H 6.738733 13.302655 10.498381 9.434816 9.300160 40 H 7.160363 12.067366 8.279255 9.057665 8.978000 41 H 4.971689 9.726068 5.997625 6.610262 6.564308 42 H 4.810202 6.179805 2.386160 3.301420 4.067558 43 H 3.748015 6.593914 3.936054 2.495290 3.430149 6 7 8 9 10 6 N 0.000000 7 N 2.276668 0.000000 8 N 2.197026 1.361714 0.000000 9 N 7.973001 6.872667 5.998976 0.000000 10 N 15.521236 14.279681 13.476590 7.608802 0.000000 11 C 1.360874 1.324715 2.082445 7.946303 15.447113 12 C 1.320515 2.219354 1.351972 6.778886 14.288581 13 C 3.600036 2.432855 1.441628 4.628400 12.046924 14 C 4.293462 3.352219 2.474596 3.783478 11.383249 15 C 4.270655 3.147928 2.850431 4.755336 12.211478 16 C 4.083563 3.612310 3.382370 5.752070 13.173172 17 C 4.642066 4.129972 4.309444 6.865736 14.103699 18 C 5.341288 4.300707 4.789722 7.141444 14.145167 19 C 5.433329 3.873865 4.384064 6.360516 13.267550 20 C 4.948297 3.278156 3.459528 5.168800 12.302615 21 C 5.731430 4.558740 3.763752 2.384242 9.942929 22 C 6.701609 5.780942 4.815588 1.342263 8.906308 23 C 8.419939 7.898145 6.748346 2.313205 7.763302 24 C 8.826189 7.946412 6.946582 1.345505 6.860599 25 C 10.242180 9.244248 8.302762 2.435302 5.395016 26 C 11.234195 10.402501 9.375959 3.717838 4.834014 27 C 12.552700 11.622657 10.643755 4.858625 3.512114 28 C 12.971029 11.818584 10.962158 5.063625 2.593672 29 C 12.127373 10.816906 10.064051 4.214358 3.516243 30 C 10.759748 9.498890 8.716198 2.830303 4.837008 31 C 14.370213 13.164330 12.339514 6.457165 1.168566 32 H 2.149881 2.098487 3.124261 8.881266 16.347818 33 H 2.151809 3.244559 2.135080 6.591638 14.003971 34 H 3.927048 4.025957 3.525546 5.918903 13.356011 35 H 6.104902 5.158559 5.772424 8.113651 14.931787 36 H 6.246786 4.723922 4.198665 2.556784 9.741414 37 H 9.138747 8.792785 7.586174 3.349004 7.691773 38 H 11.070974 10.452251 9.334601 4.073303 5.636020 39 H 13.347691 12.523095 11.493636 5.823382 3.490027 40 H 12.632647 11.171825 10.528639 4.853892 3.496493 41 H 10.169639 8.761633 8.089124 2.462857 5.658578 42 H 4.223013 2.504875 2.054266 4.703962 11.880962 43 H 4.013899 3.254441 2.081709 4.511160 11.744317 11 12 13 14 15 11 C 0.000000 12 C 2.085622 0.000000 13 C 3.463564 2.525565 0.000000 14 C 4.258657 3.240950 1.549592 0.000000 15 C 3.955339 3.617422 2.529599 1.562667 0.000000 16 C 3.978051 3.682674 3.515396 2.560919 1.396022 17 C 4.315060 4.596061 4.638862 3.834992 2.403404 18 C 4.668909 5.361577 5.025707 4.368444 2.808582 19 C 4.600515 5.266263 4.356342 3.834678 2.397522 20 C 4.254218 4.483659 3.125458 2.576832 1.394680 21 C 5.612033 4.635361 2.497010 1.475826 2.479596 22 C 6.767933 5.499152 3.517855 2.568921 3.708644 23 C 8.755040 7.137941 5.533783 4.738227 5.967603 24 C 8.951675 7.573221 5.603041 4.794477 5.883946 25 C 10.306194 8.992839 6.919151 6.158813 7.162177 26 C 11.410768 9.952771 8.022949 7.292104 8.372443 27 C 12.674982 11.276179 9.262142 8.552873 9.574419 28 C 12.949179 11.731067 9.544487 8.845453 9.736924 29 C 11.991720 10.933846 8.641235 7.941171 8.721731 30 C 10.651028 9.565656 7.301639 6.568276 7.387865 31 C 14.317283 13.134462 10.914033 10.236234 11.089617 32 H 1.081150 3.128595 4.449960 5.205511 4.690492 33 H 3.146808 1.080359 2.854733 3.367873 4.046739 34 H 4.184192 3.457837 3.740263 2.775159 2.170012 35 H 5.388314 6.279612 6.088470 5.454838 3.893777 36 H 5.897352 5.261447 2.948315 2.194084 2.700888 37 H 9.581706 7.851126 6.434460 5.685920 6.934750 38 H 11.375500 9.773826 8.047051 7.329601 8.497454 39 H 13.540055 12.055747 10.134074 9.439549 10.506017 40 H 12.389147 11.484348 9.111484 8.440364 9.096297 41 H 9.951048 9.031373 6.685712 5.958074 6.647508 42 H 3.755672 3.345655 1.088718 2.181264 2.840472 43 H 4.133738 2.791489 1.093520 2.154405 3.466690 16 17 18 19 20 16 C 0.000000 17 C 1.388681 0.000000 18 C 2.434104 1.397686 0.000000 19 C 2.760135 2.367000 1.373832 0.000000 20 C 2.400802 2.745999 2.399721 1.366437 0.000000 21 C 3.617729 4.780360 5.098957 4.347690 3.046316 22 C 4.639573 5.860277 6.299585 5.633684 4.381284 23 C 6.647812 7.916384 8.534157 7.999780 6.784508 24 C 6.751944 7.923458 8.323126 7.628410 6.437475 25 C 8.069902 9.170836 9.461126 8.698912 7.562400 26 C 9.198060 10.340526 10.723211 10.021138 8.873077 27 C 10.434963 11.526599 11.825781 11.075520 9.968830 28 C 10.683231 11.680314 11.816569 10.976542 9.939518 29 C 9.733199 10.662613 10.687242 9.786252 8.791554 30 C 8.398107 9.373204 9.459800 8.582829 7.533928 31 C 12.045733 13.003485 13.083373 12.220027 11.225021 32 H 4.610969 4.644780 4.816867 4.847423 4.776550 33 H 4.053233 5.125717 6.048599 5.994393 5.111183 34 H 1.083186 2.134557 3.402393 3.841843 3.396046 35 H 3.404875 2.148736 1.088185 2.173305 3.400126 36 H 3.990363 4.937484 4.953647 3.982020 2.733455 37 H 7.518889 8.799490 9.494299 9.021526 7.816848 38 H 9.226157 10.430140 10.944748 10.329900 9.150514 39 H 11.318542 12.436581 12.795286 12.082631 10.964322 40 H 10.150871 10.986639 10.876923 9.916565 9.004997 41 H 7.720685 8.623008 8.598892 7.660191 6.652367 42 H 4.035371 4.978461 5.065688 4.148564 2.928267 43 H 4.369486 5.588792 6.075451 5.426952 4.160397 21 22 23 24 25 21 C 0.000000 22 C 1.381926 0.000000 23 C 3.803300 2.438057 0.000000 24 C 3.536046 2.228709 1.398607 0.000000 25 C 4.809013 3.603365 2.542137 1.465749 0.000000 26 C 6.028463 4.731137 3.005500 2.503796 1.402627 27 C 7.227443 5.987906 4.389451 3.772758 2.423567 28 C 7.427996 6.337101 5.209736 4.266942 2.801347 29 C 6.480567 5.549452 4.961316 3.755243 2.423015 30 C 5.114755 4.166048 3.789496 2.478476 1.403103 31 C 8.804000 7.746643 6.609071 5.692035 4.226452 32 H 6.524105 7.736230 9.788088 9.934480 11.267771 33 H 4.668584 5.284345 6.604731 7.217661 8.658750 34 H 3.915625 4.711164 6.428465 6.753332 8.132309 35 H 6.147413 7.325325 9.534592 9.294310 10.386639 36 H 1.084839 2.085169 4.468881 3.876086 4.929434 37 H 4.850612 3.501829 1.081513 2.232950 2.927179 38 H 6.205210 4.841520 2.691928 2.737370 2.164888 39 H 8.163251 6.878213 5.043871 4.650039 3.408044 40 H 6.964696 6.193145 5.909665 4.625495 3.407844 41 H 4.482372 3.773476 4.064908 2.667148 2.147218 42 H 2.689438 3.818201 5.970657 5.798761 6.986886 43 H 2.791179 3.424778 5.068368 5.286497 6.602474 26 27 28 29 30 26 C 0.000000 27 C 1.384533 0.000000 28 C 2.412488 1.403344 0.000000 29 C 2.789446 2.428167 1.403641 0.000000 30 C 2.416462 2.790516 2.413066 1.384163 0.000000 31 C 3.714603 2.449767 1.425106 2.452322 3.716404 32 H 12.406326 13.652832 13.875171 12.871550 11.545808 33 H 9.503812 10.856032 11.428351 10.741796 9.374306 34 H 9.147690 10.437413 10.823189 9.984958 8.630976 35 H 11.652995 12.720707 12.662312 11.510153 10.325214 36 H 6.259194 7.332242 7.326263 6.230081 4.930370 37 H 2.864753 4.196031 5.252165 5.291369 4.307442 38 H 1.085571 2.131469 3.390080 3.874952 3.406456 39 H 2.148370 1.084602 2.157339 3.409620 3.875094 40 H 3.874201 3.409456 2.157305 1.084782 2.148077 41 H 3.394634 3.874954 3.400792 2.148008 1.084542 42 H 8.172947 9.325506 9.459589 8.458737 7.173932 43 H 7.587470 8.844926 9.236110 8.449871 7.125950 31 32 33 34 35 31 C 0.000000 32 H 15.228582 0.000000 33 H 12.842612 4.161712 0.000000 34 H 12.211575 4.903079 3.577186 0.000000 35 H 13.894905 5.351799 6.994509 4.277070 0.000000 36 H 8.640203 6.707928 5.465469 4.527440 5.947224 37 H 6.578299 10.632755 7.210231 7.194404 10.487071 38 H 4.579223 12.403815 9.219313 9.050022 11.899837 39 H 2.669727 14.538513 11.569054 11.254034 13.695677 40 H 2.673101 13.216312 11.379505 10.501946 11.644760 41 H 4.597318 10.797680 8.951783 8.066429 9.443613 42 H 10.779884 4.598824 3.839320 4.490437 6.089417 43 H 10.609074 5.164161 2.775618 4.393952 7.145772 36 37 38 39 40 36 H 0.000000 37 H 5.547587 0.000000 38 H 6.609302 2.182220 0.000000 39 H 8.334390 4.637797 2.457140 0.000000 40 H 6.556191 6.319139 4.959676 4.302997 0.000000 41 H 4.118037 4.794085 4.298264 4.959551 2.483519 42 H 2.730834 6.931330 8.327128 10.248804 8.817065 43 H 3.405076 5.876904 7.520711 9.653776 9.005989 41 42 43 41 H 0.000000 42 H 6.457779 0.000000 43 H 6.641291 1.783251 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): 0.3457961 0.0570052 0.0542759 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60903 -24.53193 -24.53099 -19.03355 -14.28428 Alpha occ. eigenvalues -- -14.22086 -14.21719 -14.20033 -14.18602 -10.17868 Alpha occ. eigenvalues -- -10.16157 -10.15590 -10.15003 -10.14223 -10.13432 Alpha occ. eigenvalues -- -10.13143 -10.12993 -10.12481 -10.11686 -10.11442 Alpha occ. eigenvalues -- -10.11253 -10.10872 -10.10363 -10.10350 -10.10208 Alpha occ. eigenvalues -- -10.10048 -10.09405 -10.08289 -10.07923 -10.06653 Alpha occ. eigenvalues -- -7.96215 -5.87355 -5.86945 -5.86579 -1.20526 Alpha occ. eigenvalues -- -1.19957 -1.05333 -1.04247 -0.96118 -0.87927 Alpha occ. eigenvalues -- -0.87722 -0.85405 -0.84178 -0.81693 -0.80167 Alpha occ. eigenvalues -- -0.80025 -0.77682 -0.74659 -0.74382 -0.72003 Alpha occ. eigenvalues -- -0.71344 -0.68719 -0.64179 -0.63004 -0.60519 Alpha occ. eigenvalues -- -0.59768 -0.58495 -0.58026 -0.56968 -0.55973 Alpha occ. eigenvalues -- -0.54771 -0.53739 -0.51819 -0.51215 -0.50305 Alpha occ. eigenvalues -- -0.49442 -0.48226 -0.47123 -0.46579 -0.46158 Alpha occ. eigenvalues -- -0.44896 -0.43603 -0.43029 -0.42790 -0.42270 Alpha occ. eigenvalues -- -0.41999 -0.41371 -0.41014 -0.40398 -0.40041 Alpha occ. eigenvalues -- -0.39458 -0.39293 -0.38968 -0.38517 -0.38242 Alpha occ. eigenvalues -- -0.37311 -0.35867 -0.35619 -0.34393 -0.34060 Alpha occ. eigenvalues -- -0.33800 -0.33237 -0.32974 -0.32177 -0.31184 Alpha occ. eigenvalues -- -0.30369 -0.30138 -0.29656 -0.28834 -0.27693 Alpha occ. eigenvalues -- -0.27121 -0.26420 -0.24878 -0.24869 -0.24306 Alpha occ. eigenvalues -- -0.24092 -0.21710 -0.18200 Alpha virt. eigenvalues -- -0.17151 -0.10123 -0.05735 -0.04542 -0.03250 Alpha virt. eigenvalues -- -0.02503 -0.02023 -0.01789 -0.00117 0.00280 Alpha virt. eigenvalues -- 0.02129 0.04089 0.06229 0.06737 0.07937 Alpha virt. eigenvalues -- 0.08230 0.09689 0.09858 0.10629 0.11549 Alpha virt. eigenvalues -- 0.12559 0.12731 0.12850 0.13120 0.13815 Alpha virt. eigenvalues -- 0.14602 0.14984 0.15485 0.16173 0.16470 Alpha virt. eigenvalues -- 0.17361 0.17786 0.18763 0.19430 0.19887 Alpha virt. eigenvalues -- 0.21150 0.21321 0.22856 0.23264 0.23753 Alpha virt. eigenvalues -- 0.24794 0.26779 0.27225 0.27767 0.28566 Alpha virt. eigenvalues -- 0.30534 0.30710 0.31936 0.33219 0.33819 Alpha virt. eigenvalues -- 0.34586 0.35691 0.36584 0.37740 0.38518 Alpha virt. eigenvalues -- 0.38733 0.40113 0.42298 0.43562 0.44768 Alpha virt. eigenvalues -- 0.45695 0.46914 0.47644 0.48058 0.48503 Alpha virt. eigenvalues -- 0.48976 0.49969 0.50602 0.51437 0.51808 Alpha virt. eigenvalues -- 0.52207 0.52778 0.52828 0.53304 0.54170 Alpha virt. eigenvalues -- 0.54343 0.54699 0.55303 0.55947 0.56083 Alpha virt. eigenvalues -- 0.56828 0.57418 0.57710 0.58346 0.58522 Alpha virt. eigenvalues -- 0.59182 0.59663 0.60044 0.60428 0.60785 Alpha virt. eigenvalues -- 0.61962 0.62480 0.62865 0.64064 0.64485 Alpha virt. eigenvalues -- 0.64649 0.64757 0.65117 0.65421 0.65891 Alpha virt. eigenvalues -- 0.68708 0.69134 0.69326 0.69716 0.70568 Alpha virt. eigenvalues -- 0.70889 0.70972 0.71934 0.72998 0.73908 Alpha virt. eigenvalues -- 0.74356 0.74844 0.75236 0.75693 0.76108 Alpha virt. eigenvalues -- 0.76535 0.76894 0.77386 0.77903 0.78931 Alpha virt. eigenvalues -- 0.79541 0.80246 0.80908 0.81508 0.82267 Alpha virt. eigenvalues -- 0.82621 0.82901 0.83496 0.83776 0.84413 Alpha virt. eigenvalues -- 0.84709 0.85480 0.86228 0.86365 0.86825 Alpha virt. eigenvalues -- 0.87164 0.88362 0.88808 0.89347 0.90709 Alpha virt. eigenvalues -- 0.91089 0.91551 0.92306 0.93508 0.94791 Alpha virt. eigenvalues -- 0.96496 0.96874 0.97976 0.98818 1.00010 Alpha virt. eigenvalues -- 1.00673 1.01738 1.03060 1.04051 1.05481 Alpha virt. eigenvalues -- 1.06528 1.08347 1.09448 1.09950 1.11827 Alpha virt. eigenvalues -- 1.12643 1.13990 1.14787 1.15796 1.16700 Alpha virt. eigenvalues -- 1.18068 1.18996 1.19568 1.20297 1.21078 Alpha virt. eigenvalues -- 1.21376 1.22587 1.23015 1.23815 1.25402 Alpha virt. eigenvalues -- 1.26574 1.26995 1.27570 1.28015 1.29588 Alpha virt. eigenvalues -- 1.29975 1.31551 1.32097 1.32773 1.32845 Alpha virt. eigenvalues -- 1.33177 1.33319 1.35089 1.35476 1.35904 Alpha virt. eigenvalues -- 1.36289 1.37367 1.38994 1.39579 1.39743 Alpha virt. eigenvalues -- 1.40799 1.42886 1.43787 1.44434 1.45049 Alpha virt. eigenvalues -- 1.46491 1.47011 1.47465 1.48749 1.49388 Alpha virt. eigenvalues -- 1.50175 1.51611 1.52927 1.53700 1.55376 Alpha virt. eigenvalues -- 1.56294 1.57985 1.60502 1.61101 1.63047 Alpha virt. eigenvalues -- 1.65650 1.66730 1.67840 1.67901 1.70800 Alpha virt. eigenvalues -- 1.71166 1.72086 1.73812 1.74311 1.74597 Alpha virt. eigenvalues -- 1.75086 1.76636 1.77218 1.77956 1.78838 Alpha virt. eigenvalues -- 1.79235 1.80659 1.81313 1.82081 1.82855 Alpha virt. eigenvalues -- 1.83480 1.85057 1.85271 1.85721 1.86521 Alpha virt. eigenvalues -- 1.87286 1.87617 1.88965 1.90082 1.90320 Alpha virt. eigenvalues -- 1.90869 1.90956 1.91916 1.92995 1.93444 Alpha virt. eigenvalues -- 1.94675 1.95867 1.95940 1.96347 1.96893 Alpha virt. eigenvalues -- 1.99097 1.99231 2.00447 2.00807 2.01382 Alpha virt. eigenvalues -- 2.02561 2.04128 2.04537 2.04751 2.06232 Alpha virt. eigenvalues -- 2.06998 2.07048 2.08608 2.09720 2.10313 Alpha virt. eigenvalues -- 2.11493 2.13142 2.13824 2.15194 2.16009 Alpha virt. eigenvalues -- 2.17636 2.19436 2.21761 2.22633 2.23277 Alpha virt. eigenvalues -- 2.24058 2.25234 2.25454 2.27274 2.28054 Alpha virt. eigenvalues -- 2.28494 2.29835 2.30617 2.31064 2.31778 Alpha virt. eigenvalues -- 2.32222 2.32938 2.35098 2.36496 2.37245 Alpha virt. eigenvalues -- 2.38084 2.38710 2.39898 2.39980 2.40307 Alpha virt. eigenvalues -- 2.41129 2.44094 2.44866 2.45565 2.46337 Alpha virt. eigenvalues -- 2.47370 2.48113 2.48628 2.49013 2.50950 Alpha virt. eigenvalues -- 2.51822 2.53236 2.53724 2.54105 2.54943 Alpha virt. eigenvalues -- 2.56163 2.57201 2.57598 2.60700 2.61494 Alpha virt. eigenvalues -- 2.61530 2.62846 2.63133 2.64298 2.64771 Alpha virt. eigenvalues -- 2.65207 2.65605 2.65914 2.67659 2.67995 Alpha virt. eigenvalues -- 2.69200 2.69321 2.71425 2.72498 2.73195 Alpha virt. eigenvalues -- 2.73972 2.76980 2.78643 2.80301 2.81092 Alpha virt. eigenvalues -- 2.82939 2.83602 2.85082 2.85559 2.86555 Alpha virt. eigenvalues -- 2.87780 2.90914 2.92397 2.93549 2.96436 Alpha virt. eigenvalues -- 2.97874 2.99466 3.01243 3.02568 3.07232 Alpha virt. eigenvalues -- 3.10191 3.10458 3.11018 3.12353 3.16938 Alpha virt. eigenvalues -- 3.18740 3.20944 3.22144 3.23902 3.26467 Alpha virt. eigenvalues -- 3.30123 3.30229 3.35200 3.37884 3.39849 Alpha virt. eigenvalues -- 3.44696 3.44914 3.45727 3.47431 3.48525 Alpha virt. eigenvalues -- 3.49414 3.53601 3.54761 3.57220 3.70666 Alpha virt. eigenvalues -- 3.85224 3.89723 4.00903 4.11613 4.13024 Alpha virt. eigenvalues -- 4.13598 4.17012 4.18422 4.19972 4.21868 Alpha virt. eigenvalues -- 4.22967 4.25671 4.26447 4.29715 4.32590 Alpha virt. eigenvalues -- 4.36364 4.39827 4.41875 4.46331 4.49544 Alpha virt. eigenvalues -- 4.50191 4.50871 4.55350 4.61009 4.70902 Alpha virt. eigenvalues -- 4.73496 4.78555 4.87252 4.99110 5.27441 Alpha virt. eigenvalues -- 5.57554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.337620 -0.000000 -0.000004 0.018527 -0.003467 0.000000 2 F -0.000000 9.145916 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.174027 0.000010 0.000002 -0.000000 4 O 0.018527 0.000000 0.000010 8.254933 0.284824 -0.000064 5 H -0.003467 0.000001 0.000002 0.284824 0.382534 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000064 0.000004 6.774863 7 N -0.000000 0.000000 -0.000066 0.000114 -0.000001 -0.066519 8 N -0.000037 -0.000000 -0.000418 -0.000464 -0.000210 -0.082917 9 N -0.069167 -0.000000 -0.000005 0.000214 -0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000004 0.000011 0.000001 0.000002 0.441214 12 C 0.000008 -0.000000 -0.000010 0.002894 -0.000257 0.502831 13 C -0.000313 0.000000 -0.001310 -0.068518 0.008266 0.005606 14 C -0.001266 -0.000022 -0.002403 0.182591 -0.018263 -0.000038 15 C 0.000644 0.003829 -0.055372 -0.036416 -0.004865 -0.000069 16 C 0.000008 -0.035670 0.002281 -0.002246 0.001997 -0.000358 17 C -0.000004 0.249046 0.000057 0.000929 0.000013 -0.000040 18 C 0.000000 -0.038780 0.002124 -0.000005 -0.000025 -0.000001 19 C -0.000001 0.003893 -0.036671 -0.000096 0.000022 0.000004 20 C -0.000044 0.000065 0.229395 0.002137 0.000263 0.000022 21 C -0.073193 0.000000 -0.001141 -0.050917 -0.004379 -0.000001 22 C 0.242394 0.000000 0.000785 -0.007095 0.001317 0.000000 23 C 0.291224 0.000000 0.000000 0.000568 -0.000124 0.000000 24 C -0.076950 0.000000 -0.000000 0.000022 -0.000000 -0.000000 25 C 0.001506 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000141 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000118 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.040279 33 H 0.000030 0.000000 0.000000 0.002922 -0.000108 -0.028012 34 H -0.000009 -0.001033 -0.000017 0.008770 -0.001432 0.000056 35 H -0.000000 -0.000204 -0.000011 -0.000000 0.000000 0.000000 36 H 0.004146 -0.000000 0.014620 0.002621 0.000013 -0.000000 37 H -0.029233 0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H 0.000013 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000067 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000007 -0.000000 0.009507 0.002703 -0.000191 -0.000171 43 H 0.000699 -0.000000 0.000135 -0.001675 -0.000210 0.000077 7 8 9 10 11 12 1 S -0.000000 -0.000037 -0.069167 -0.000000 -0.000000 0.000008 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000004 -0.000000 3 F -0.000066 -0.000418 -0.000005 0.000000 0.000011 -0.000010 4 O 0.000114 -0.000464 0.000214 0.000000 0.000001 0.002894 5 H -0.000001 -0.000210 -0.000004 0.000000 0.000002 -0.000257 6 N -0.066519 -0.082917 -0.000000 0.000000 0.441214 0.502831 7 N 6.829712 0.261783 -0.000000 0.000000 0.455183 -0.102550 8 N 0.261783 6.777948 0.000000 0.000000 -0.116762 0.362661 9 N -0.000000 0.000000 6.968195 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.722976 0.000000 0.000000 11 C 0.455183 -0.116762 0.000000 0.000000 4.733069 -0.128706 12 C -0.102550 0.362661 -0.000000 0.000000 -0.128706 4.739280 13 C -0.047779 0.226337 -0.000014 -0.000000 0.009345 -0.038931 14 C 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-0.000140 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000140 0.524261 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000024 0.000000 0.476673 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000178 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003452 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003668 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000147 -0.000000 -0.000000 0.000000 -0.000000 0.000061 42 H 0.000000 -0.000021 -0.000106 -0.000004 -0.000000 0.000008 43 H 0.000000 0.000006 0.000564 -0.000010 -0.000000 0.000117 37 38 39 40 41 42 1 S -0.029233 0.000013 -0.000000 -0.000000 0.000067 -0.000007 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 0.009507 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002703 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000191 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000171 7 N 0.000000 -0.000000 0.000000 0.000000 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0.000000 24 C -0.008709 -0.008577 -0.000145 -0.000131 -0.008912 0.000000 25 C -0.003493 -0.035824 0.001473 0.001522 -0.034896 0.000000 26 C 0.001569 0.370126 -0.025794 0.000457 0.003591 0.000000 27 C 0.000080 -0.027425 0.375579 0.003360 0.000486 -0.000000 28 C -0.000000 0.002446 -0.034792 -0.035705 0.002406 0.000000 29 C 0.000001 0.000547 0.003280 0.376141 -0.030544 0.000000 30 C -0.000182 0.003897 0.000503 -0.025228 0.375567 0.000000 31 C 0.000000 -0.000178 -0.003452 -0.003668 -0.000147 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000106 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000061 0.000008 37 H 0.458534 0.000699 0.000000 0.000000 -0.000006 0.000000 38 H 0.000699 0.546625 -0.003856 0.000017 -0.000145 0.000000 39 H 0.000000 -0.003856 0.503463 -0.000138 0.000016 0.000000 40 H 0.000000 0.000017 -0.000138 0.501610 -0.003426 0.000000 41 H -0.000006 -0.000145 0.000016 -0.003426 0.503108 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.491259 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019051 43 1 S 0.000699 2 F -0.000000 3 F 0.000135 4 O -0.001675 5 H -0.000210 6 N 0.000077 7 N 0.002602 8 N -0.036594 9 N -0.000022 10 N 0.000000 11 C -0.000257 12 C -0.001312 13 C 0.388901 14 C -0.040735 15 C 0.005515 16 C 0.000028 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000027 21 C -0.002533 22 C 0.001107 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.000564 34 H -0.000010 35 H -0.000000 36 H 0.000117 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019051 43 H 0.525667 Mulliken charges: 1 1 S 0.356537 2 F -0.327038 3 F -0.335529 4 O -0.597285 5 H 0.354276 6 N -0.506209 7 N -0.291173 8 N -0.274773 9 N -0.510710 10 N -0.500890 11 C 0.195261 12 C 0.262466 13 C -0.080000 14 C 0.235824 15 C -0.016192 16 C -0.243401 17 C 0.420470 18 C -0.238886 19 C -0.139931 20 C 0.368728 21 C -0.136368 22 C 0.075045 23 C -0.388854 24 C 0.319173 25 C 0.064165 26 C -0.156100 27 C -0.135780 28 C 0.068520 29 C -0.130400 30 C -0.144805 31 C 0.270389 32 H 0.168467 33 H 0.187647 34 H 0.154482 35 H 0.171231 36 H 0.204609 37 H 0.211829 38 H 0.147939 39 H 0.183131 40 H 0.184497 41 H 0.179165 42 H 0.193514 43 H 0.176960 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.356537 2 F -0.327038 3 F -0.335529 4 O -0.243008 6 N -0.506209 7 N -0.291173 8 N -0.274773 9 N -0.510710 10 N -0.500890 11 C 0.363728 12 C 0.450112 13 C 0.290473 14 C 0.235824 15 C -0.016192 16 C -0.088919 17 C 0.420470 18 C -0.067656 19 C -0.139931 20 C 0.368728 21 C 0.068242 22 C 0.075045 23 C -0.177026 24 C 0.319173 25 C 0.064165 26 C -0.008161 27 C 0.047351 28 C 0.068520 29 C 0.054097 30 C 0.034360 31 C 0.270389 Electronic spatial extent (au): = 102074.5902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2381 Y= -6.4688 Z= 2.9994 Tot= 7.1343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.7390 YY= -270.2119 ZZ= -216.4989 XY= -10.0814 XZ= 27.7105 YZ= -44.1529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.4109 YY= -47.0620 ZZ= 6.6510 XY= -10.0814 XZ= 27.7105 YZ= -44.1529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.5234 YYY= -5087.6027 ZZZ= -5459.7363 XYY= -519.6372 XXY= -1395.5571 XXZ= -1171.2818 XZZ= -44.0714 YZZ= -2421.5198 YYZ= -1976.1140 XYZ= 131.1621 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7381.3707 YYYY= -74443.0005 ZZZZ= -113585.8407 XXXY= -8398.7533 XXXZ= -5632.5114 YYYX= -9992.5719 YYYZ= -36421.4568 ZZZX= -2233.4557 ZZZY= -52407.1396 XXYY= -12280.0202 XXZZ= -12610.1736 YYZZ= -35655.0176 XXYZ= -9095.1549 YYXZ= -1396.2528 ZZXY= -791.2612 N-N= 2.809879568328D+03 E-N=-9.727698875342D+03 KE= 1.743375569442D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\25-Feb-2023\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,2.200233610 2,5.3516531632,7.7811883973\F,0.0404726685,7.3610045255,1.0834266046\F ,2.8418385204,10.1704551773,4.8256546258\O,2.5778512731,5.9351750379,5 .0570394426\H,1.6266433453,5.7633110006,5.0626062132\N,4.9235567437,6. 1808225414,1.6287298251\N,4.7826208664,8.2218944644,2.6274188653\N,4.6 428874259,7.2230614398,3.542335465\N,1.7845901638,7.7303979324,8.79214 07304\N,0.0508631975,9.1112961121,16.07095748\C,4.9515622266,7.5359335 727,1.5067995663\C,4.7166810373,6.0233535291,2.9233982641\C,4.29184142 08,7.5278596198,4.9069437977\C,2.7754436184,7.3362954962,5.1620442125\ C,1.979762267,8.1003610133,4.0552368587\C,1.2972841963,7.3827429059,3. 0713036783\C,0.7003415345,8.0674583701,2.0209426987\C,0.721638283,9.46 29751544,1.946080831\C,1.4266127072,10.135396961,2.9147262772\C,2.0581 068786,9.4879821141,3.9390403799\C,2.3873115038,7.8535821957,6.4886296 277\C,2.1041202112,7.1330802673,7.6333564436\C,1.8213637403,5.50639218 52,9.4272500804\C,1.6364755501,6.8435716275,9.7931330651\C,1.297656472 9,7.3096344304,11.1408742167\C,1.1794583896,6.418992161,12.2179760094\ C,0.859038761,6.8766951982,13.4847716042\C,0.6496355503,8.2475731332,1 3.6997580338\C,0.766793793,9.1470209757,12.6285557141\C,1.0874593125,8 .6784823273,11.3661953315\C,0.320580721,8.7228782417,15.0023455209\H,5 .1102087892,8.0384883694,0.5627895932\H,4.6171674975,5.0898043446,3.45 79614249\H,1.2730998341,6.2998265254,3.0715415524\H,0.1514319792,9.959 7555635,1.163635036\H,2.3290141707,8.9309684301,6.6013926996\H,1.74067 49,4.628294944,10.0534322386\H,1.3422839855,5.3556866552,12.0719139521 \H,0.7700115788,6.1829479988,14.313717286\H,0.6050260206,10.2063738709 ,12.7969432397\H,1.1807247277,9.3654390699,10.5321553196\H,4.580426032 5,8.5595066182,5.1011875751\H,4.8342044938,6.8615717358,5.5834712216\\ Version=ES64L-G16RevA.03\HF=-1754.6053947\RMSD=3.743e-09\RMSF=1.268e-0 6\Dipole=-0.0936567,-2.5450198,1.1800435\Quadrupole=30.0445488,-34.989 4098,4.944861,-7.4952963,20.6020457,-32.8265772\PG=C01 [X(C21H13F2N5O1 S1)]\\@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 6 hours 28 minutes 33.6 seconds. Elapsed time: 0 days 1 hours 37 minutes 16.5 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 25 06:18:52 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-35937.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.2002336102,5.3516531632,7.7811883973 F,0,0.0404726685,7.3610045255,1.0834266046 F,0,2.8418385204,10.1704551773,4.8256546258 O,0,2.5778512731,5.9351750379,5.0570394426 H,0,1.6266433453,5.7633110006,5.0626062132 N,0,4.9235567437,6.1808225414,1.6287298251 N,0,4.7826208664,8.2218944644,2.6274188653 N,0,4.6428874259,7.2230614398,3.542335465 N,0,1.7845901638,7.7303979324,8.7921407304 N,0,0.0508631975,9.1112961121,16.07095748 C,0,4.9515622266,7.5359335727,1.5067995663 C,0,4.7166810373,6.0233535291,2.9233982641 C,0,4.2918414208,7.5278596198,4.9069437977 C,0,2.7754436184,7.3362954962,5.1620442125 C,0,1.979762267,8.1003610133,4.0552368587 C,0,1.2972841963,7.3827429059,3.0713036783 C,0,0.7003415345,8.0674583701,2.0209426987 C,0,0.721638283,9.4629751544,1.946080831 C,0,1.4266127072,10.135396961,2.9147262772 C,0,2.0581068786,9.4879821141,3.9390403799 C,0,2.3873115038,7.8535821957,6.4886296277 C,0,2.1041202112,7.1330802673,7.6333564436 C,0,1.8213637403,5.5063921852,9.4272500804 C,0,1.6364755501,6.8435716275,9.7931330651 C,0,1.2976564729,7.3096344304,11.1408742167 C,0,1.1794583896,6.418992161,12.2179760094 C,0,0.859038761,6.8766951982,13.4847716042 C,0,0.6496355503,8.2475731332,13.6997580338 C,0,0.766793793,9.1470209757,12.6285557141 C,0,1.0874593125,8.6784823273,11.3661953315 C,0,0.320580721,8.7228782417,15.0023455209 H,0,5.1102087892,8.0384883694,0.5627895932 H,0,4.6171674975,5.0898043446,3.4579614249 H,0,1.2730998341,6.2998265254,3.0715415524 H,0,0.1514319792,9.9597555635,1.163635036 H,0,2.3290141707,8.9309684301,6.6013926996 H,0,1.7406749,4.628294944,10.0534322386 H,0,1.3422839855,5.3556866552,12.0719139521 H,0,0.7700115788,6.1829479988,14.313717286 H,0,0.6050260206,10.2063738709,12.7969432397 H,0,1.1807247277,9.3654390699,10.5321553196 H,0,4.5804260325,8.5595066182,5.1011875751 H,0,4.8342044938,6.8615717358,5.5834712216 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7901 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6962 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3466 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.366 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9666 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4189 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3609 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3205 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3617 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3247 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.352 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4416 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3423 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3455 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1686 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0804 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5496 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0887 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0935 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5627 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4758 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.396 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3947 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3887 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0832 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3977 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3738 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0882 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3664 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3819 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0848 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.3986 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0815 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4657 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4026 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4031 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3845 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0856 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4033 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0846 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4036 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4251 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3842 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0848 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.703 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.191 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.1112 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 101.6324 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7373 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.3907 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3644 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.0341 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.9258 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 122.9643 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.1074 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.5837 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.0557 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.3603 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.5912 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.739 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.6345 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.3137 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.9498 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.604 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.2509 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.0699 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.0873 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 108.7373 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.2234 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 109.3517 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.7878 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.1233 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.6975 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.3268 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.6465 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.9152 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.5908 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6017 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.7535 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.3061 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 119.1004 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.5327 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 122.2615 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.3738 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.9953 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 120.5236 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.0056 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.1077 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.8774 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6023 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.1868 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 122.1334 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7542 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2966 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9466 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.8965 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.9953 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.107 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5786 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5047 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.9167 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.8107 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.3975 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7914 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.8437 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.4534 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.7028 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.7756 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 120.0189 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.2055 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.8963 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.6608 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4429 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.757 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.7876 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.4554 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9302 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 180.0029 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.7839 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.0587 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.2678 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7324 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -170.8416 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -53.9037 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 68.7508 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.2325 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6671 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.76 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.4374 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.8265 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.3932 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3689 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.0771 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 1.057 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.1295 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 172.7577 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.4288 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 98.2827 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -22.9552 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -142.1734 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -72.6551 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 166.107 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 46.8887 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 1.094 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -175.8588 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.909 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.4755 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 68.1436 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.4003 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -170.8711 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -172.127 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 69.3291 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -51.1417 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -52.3917 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -170.9356 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 68.5936 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -5.2494 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -177.9739 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 108.9086 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.816 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -129.4711 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.8044 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 12.2077 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -168.9646 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -104.0612 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 74.7664 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 135.8311 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -45.3412 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -173.9042 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 2.2144 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0036 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.115 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) -0.5153 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 175.7573 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.3174 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.9553 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.6919 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.3756 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 4.0827 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.601 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.9801 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.754 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.7301 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.5358 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.7473 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.3867 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.6043 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.5697 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 2.1821 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 178.7396 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.6676 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) -0.1101 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2961 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.8889 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1176 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.4752 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.8294 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.0616 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 2.597 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -177.512 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9803 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.2237 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0887 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6679 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) -179.9768 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.023 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.0829 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9169 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.038 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9441 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7224 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.1837 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0197 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9559 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8871 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.049 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0253 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9691 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9614 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.033 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0266 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9732 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.979 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0212 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 2.200234 5.351653 7.781188 2 9 0 0.040473 7.361005 1.083427 3 9 0 2.841839 10.170455 4.825655 4 8 0 2.577851 5.935175 5.057039 5 1 0 1.626643 5.763311 5.062606 6 7 0 4.923557 6.180823 1.628730 7 7 0 4.782621 8.221894 2.627419 8 7 0 4.642887 7.223061 3.542335 9 7 0 1.784590 7.730398 8.792141 10 7 0 0.050863 9.111296 16.070957 11 6 0 4.951562 7.535934 1.506800 12 6 0 4.716681 6.023354 2.923398 13 6 0 4.291841 7.527860 4.906944 14 6 0 2.775444 7.336295 5.162044 15 6 0 1.979762 8.100361 4.055237 16 6 0 1.297284 7.382743 3.071304 17 6 0 0.700342 8.067458 2.020943 18 6 0 0.721638 9.462975 1.946081 19 6 0 1.426613 10.135397 2.914726 20 6 0 2.058107 9.487982 3.939040 21 6 0 2.387312 7.853582 6.488630 22 6 0 2.104120 7.133080 7.633356 23 6 0 1.821364 5.506392 9.427250 24 6 0 1.636476 6.843572 9.793133 25 6 0 1.297656 7.309634 11.140874 26 6 0 1.179458 6.418992 12.217976 27 6 0 0.859039 6.876695 13.484772 28 6 0 0.649636 8.247573 13.699758 29 6 0 0.766794 9.147021 12.628556 30 6 0 1.087459 8.678482 11.366195 31 6 0 0.320581 8.722878 15.002346 32 1 0 5.110209 8.038488 0.562790 33 1 0 4.617167 5.089804 3.457961 34 1 0 1.273100 6.299827 3.071542 35 1 0 0.151432 9.959756 1.163635 36 1 0 2.329014 8.930968 6.601393 37 1 0 1.740675 4.628295 10.053432 38 1 0 1.342284 5.355687 12.071914 39 1 0 0.770012 6.182948 14.313717 40 1 0 0.605026 10.206374 12.796943 41 1 0 1.180725 9.365439 10.532155 42 1 0 4.580426 8.559507 5.101188 43 1 0 4.834204 6.861572 5.583471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318611 0.000000 3 F 5.689261 5.453892 0.000000 4 O 2.811420 4.925533 4.249803 0.000000 5 H 2.808764 4.571918 4.577747 0.966625 0.000000 6 N 6.779141 5.053187 5.520059 4.161248 4.778646 7 N 6.439592 5.060930 3.520762 3.999144 4.683478 8 N 5.237996 5.219912 3.684809 2.866593 3.679650 9 N 2.617864 7.912185 4.775423 4.219368 4.219456 10 N 9.352806 15.089391 11.634784 11.737964 11.613608 11 C 7.190886 4.932408 4.733544 4.560826 5.180834 12 C 5.511970 5.200166 4.932754 3.022382 3.767249 13 C 4.167971 5.720250 3.015365 2.344554 3.200179 14 C 3.336104 4.910784 2.854825 1.418875 1.950362 15 C 4.635377 3.624796 2.371078 2.459542 2.569297 16 C 5.208038 2.351957 3.637958 2.771002 2.587725 17 C 6.542607 1.346640 4.107921 4.158071 3.926684 18 C 7.289561 2.372012 3.645233 5.056576 4.921309 19 C 6.867689 3.601707 2.378180 4.853527 4.875299 20 C 5.647258 4.092604 1.366049 3.760651 3.914299 21 C 2.822296 5.913248 2.887903 2.401258 2.642232 22 C 1.790133 6.871111 4.201555 2.880418 2.951781 23 C 1.696174 8.731011 6.630953 4.455880 4.376533 24 C 2.567404 8.869834 6.098926 4.913446 4.852313 25 C 3.991970 10.135847 7.102872 6.367188 6.280501 26 C 4.676139 11.232224 8.454786 7.312222 7.199251 27 C 6.054372 12.437764 9.474210 8.652598 8.530048 28 C 6.769060 12.662105 9.340928 9.152146 9.040271 29 C 6.321118 11.705016 8.138703 8.421623 8.332612 30 C 5.015808 10.419561 6.934155 7.039350 6.965930 31 C 8.188001 13.988190 10.583821 10.572401 10.452907 32 H 8.233609 5.141232 5.278523 5.570910 6.128622 33 H 4.959882 5.634084 5.552962 2.725897 3.460019 34 H 4.892789 2.568671 4.529859 2.403653 2.092171 35 H 8.320109 2.602355 4.548964 6.102734 5.915097 36 H 3.770942 6.176581 2.225435 3.379604 3.590995 37 H 2.428484 9.529921 7.697906 5.231896 5.119532 38 H 4.375662 11.245571 8.828303 7.146391 7.026906 39 H 6.738733 13.302655 10.498381 9.434816 9.300160 40 H 7.160363 12.067366 8.279255 9.057665 8.978000 41 H 4.971689 9.726068 5.997625 6.610262 6.564308 42 H 4.810202 6.179805 2.386160 3.301420 4.067558 43 H 3.748015 6.593914 3.936054 2.495290 3.430149 6 7 8 9 10 6 N 0.000000 7 N 2.276668 0.000000 8 N 2.197026 1.361714 0.000000 9 N 7.973001 6.872667 5.998976 0.000000 10 N 15.521236 14.279681 13.476590 7.608802 0.000000 11 C 1.360874 1.324715 2.082445 7.946303 15.447113 12 C 1.320515 2.219354 1.351972 6.778886 14.288581 13 C 3.600036 2.432855 1.441628 4.628400 12.046924 14 C 4.293462 3.352219 2.474596 3.783478 11.383249 15 C 4.270655 3.147928 2.850431 4.755336 12.211478 16 C 4.083563 3.612310 3.382370 5.752070 13.173172 17 C 4.642066 4.129972 4.309444 6.865736 14.103699 18 C 5.341288 4.300707 4.789722 7.141444 14.145167 19 C 5.433329 3.873865 4.384064 6.360516 13.267550 20 C 4.948297 3.278156 3.459528 5.168800 12.302615 21 C 5.731430 4.558740 3.763752 2.384242 9.942929 22 C 6.701609 5.780942 4.815588 1.342263 8.906308 23 C 8.419939 7.898145 6.748346 2.313205 7.763302 24 C 8.826189 7.946412 6.946582 1.345505 6.860599 25 C 10.242180 9.244248 8.302762 2.435302 5.395016 26 C 11.234195 10.402501 9.375959 3.717838 4.834014 27 C 12.552700 11.622657 10.643755 4.858625 3.512114 28 C 12.971029 11.818584 10.962158 5.063625 2.593672 29 C 12.127373 10.816906 10.064051 4.214358 3.516243 30 C 10.759748 9.498890 8.716198 2.830303 4.837008 31 C 14.370213 13.164330 12.339514 6.457165 1.168566 32 H 2.149881 2.098487 3.124261 8.881266 16.347818 33 H 2.151809 3.244559 2.135080 6.591638 14.003971 34 H 3.927048 4.025957 3.525546 5.918903 13.356011 35 H 6.104902 5.158559 5.772424 8.113651 14.931787 36 H 6.246786 4.723922 4.198665 2.556784 9.741414 37 H 9.138747 8.792785 7.586174 3.349004 7.691773 38 H 11.070974 10.452251 9.334601 4.073303 5.636020 39 H 13.347691 12.523095 11.493636 5.823382 3.490027 40 H 12.632647 11.171825 10.528639 4.853892 3.496493 41 H 10.169639 8.761633 8.089124 2.462857 5.658578 42 H 4.223013 2.504875 2.054266 4.703962 11.880962 43 H 4.013899 3.254441 2.081709 4.511160 11.744317 11 12 13 14 15 11 C 0.000000 12 C 2.085622 0.000000 13 C 3.463564 2.525565 0.000000 14 C 4.258657 3.240950 1.549592 0.000000 15 C 3.955339 3.617422 2.529599 1.562667 0.000000 16 C 3.978051 3.682674 3.515396 2.560919 1.396022 17 C 4.315060 4.596061 4.638862 3.834992 2.403404 18 C 4.668909 5.361577 5.025707 4.368444 2.808582 19 C 4.600515 5.266263 4.356342 3.834678 2.397522 20 C 4.254218 4.483659 3.125458 2.576832 1.394680 21 C 5.612033 4.635361 2.497010 1.475826 2.479596 22 C 6.767933 5.499152 3.517855 2.568921 3.708644 23 C 8.755040 7.137941 5.533783 4.738227 5.967603 24 C 8.951675 7.573221 5.603041 4.794477 5.883946 25 C 10.306194 8.992839 6.919151 6.158813 7.162177 26 C 11.410768 9.952771 8.022949 7.292104 8.372443 27 C 12.674982 11.276179 9.262142 8.552873 9.574419 28 C 12.949179 11.731067 9.544487 8.845453 9.736924 29 C 11.991720 10.933846 8.641235 7.941171 8.721731 30 C 10.651028 9.565656 7.301639 6.568276 7.387865 31 C 14.317283 13.134462 10.914033 10.236234 11.089617 32 H 1.081150 3.128595 4.449960 5.205511 4.690492 33 H 3.146808 1.080359 2.854733 3.367873 4.046739 34 H 4.184192 3.457837 3.740263 2.775159 2.170012 35 H 5.388314 6.279612 6.088470 5.454838 3.893777 36 H 5.897352 5.261447 2.948315 2.194084 2.700888 37 H 9.581706 7.851126 6.434460 5.685920 6.934750 38 H 11.375500 9.773826 8.047051 7.329601 8.497454 39 H 13.540055 12.055747 10.134074 9.439549 10.506017 40 H 12.389147 11.484348 9.111484 8.440364 9.096297 41 H 9.951048 9.031373 6.685712 5.958074 6.647508 42 H 3.755672 3.345655 1.088718 2.181264 2.840472 43 H 4.133738 2.791489 1.093520 2.154405 3.466690 16 17 18 19 20 16 C 0.000000 17 C 1.388681 0.000000 18 C 2.434104 1.397686 0.000000 19 C 2.760135 2.367000 1.373832 0.000000 20 C 2.400802 2.745999 2.399721 1.366437 0.000000 21 C 3.617729 4.780360 5.098957 4.347690 3.046316 22 C 4.639573 5.860277 6.299585 5.633684 4.381284 23 C 6.647812 7.916384 8.534157 7.999780 6.784508 24 C 6.751944 7.923458 8.323126 7.628410 6.437475 25 C 8.069902 9.170836 9.461126 8.698912 7.562400 26 C 9.198060 10.340526 10.723211 10.021138 8.873077 27 C 10.434963 11.526599 11.825781 11.075520 9.968830 28 C 10.683231 11.680314 11.816569 10.976542 9.939518 29 C 9.733199 10.662613 10.687242 9.786252 8.791554 30 C 8.398107 9.373204 9.459800 8.582829 7.533928 31 C 12.045733 13.003485 13.083373 12.220027 11.225021 32 H 4.610969 4.644780 4.816867 4.847423 4.776550 33 H 4.053233 5.125717 6.048599 5.994393 5.111183 34 H 1.083186 2.134557 3.402393 3.841843 3.396046 35 H 3.404875 2.148736 1.088185 2.173305 3.400126 36 H 3.990363 4.937484 4.953647 3.982020 2.733455 37 H 7.518889 8.799490 9.494299 9.021526 7.816848 38 H 9.226157 10.430140 10.944748 10.329900 9.150514 39 H 11.318542 12.436581 12.795286 12.082631 10.964322 40 H 10.150871 10.986639 10.876923 9.916565 9.004997 41 H 7.720685 8.623008 8.598892 7.660191 6.652367 42 H 4.035371 4.978461 5.065688 4.148564 2.928267 43 H 4.369486 5.588792 6.075451 5.426952 4.160397 21 22 23 24 25 21 C 0.000000 22 C 1.381926 0.000000 23 C 3.803300 2.438057 0.000000 24 C 3.536046 2.228709 1.398607 0.000000 25 C 4.809013 3.603365 2.542137 1.465749 0.000000 26 C 6.028463 4.731137 3.005500 2.503796 1.402627 27 C 7.227443 5.987906 4.389451 3.772758 2.423567 28 C 7.427996 6.337101 5.209736 4.266942 2.801347 29 C 6.480567 5.549452 4.961316 3.755243 2.423015 30 C 5.114755 4.166048 3.789496 2.478476 1.403103 31 C 8.804000 7.746643 6.609071 5.692035 4.226452 32 H 6.524105 7.736230 9.788088 9.934480 11.267771 33 H 4.668584 5.284345 6.604731 7.217661 8.658750 34 H 3.915625 4.711164 6.428465 6.753332 8.132309 35 H 6.147413 7.325325 9.534592 9.294310 10.386639 36 H 1.084839 2.085169 4.468881 3.876086 4.929434 37 H 4.850612 3.501829 1.081513 2.232950 2.927179 38 H 6.205210 4.841520 2.691928 2.737370 2.164888 39 H 8.163251 6.878213 5.043871 4.650039 3.408044 40 H 6.964696 6.193145 5.909665 4.625495 3.407844 41 H 4.482372 3.773476 4.064908 2.667148 2.147218 42 H 2.689438 3.818201 5.970657 5.798761 6.986886 43 H 2.791179 3.424778 5.068368 5.286497 6.602474 26 27 28 29 30 26 C 0.000000 27 C 1.384533 0.000000 28 C 2.412488 1.403344 0.000000 29 C 2.789446 2.428167 1.403641 0.000000 30 C 2.416462 2.790516 2.413066 1.384163 0.000000 31 C 3.714603 2.449767 1.425106 2.452322 3.716404 32 H 12.406326 13.652832 13.875171 12.871550 11.545808 33 H 9.503812 10.856032 11.428351 10.741796 9.374306 34 H 9.147690 10.437413 10.823189 9.984958 8.630976 35 H 11.652995 12.720707 12.662312 11.510153 10.325214 36 H 6.259194 7.332242 7.326263 6.230081 4.930370 37 H 2.864753 4.196031 5.252165 5.291369 4.307442 38 H 1.085571 2.131469 3.390080 3.874952 3.406456 39 H 2.148370 1.084602 2.157339 3.409620 3.875094 40 H 3.874201 3.409456 2.157305 1.084782 2.148077 41 H 3.394634 3.874954 3.400792 2.148008 1.084542 42 H 8.172947 9.325506 9.459589 8.458737 7.173932 43 H 7.587470 8.844926 9.236110 8.449871 7.125950 31 32 33 34 35 31 C 0.000000 32 H 15.228582 0.000000 33 H 12.842612 4.161712 0.000000 34 H 12.211575 4.903079 3.577186 0.000000 35 H 13.894905 5.351799 6.994509 4.277070 0.000000 36 H 8.640203 6.707928 5.465469 4.527440 5.947224 37 H 6.578299 10.632755 7.210231 7.194404 10.487071 38 H 4.579223 12.403815 9.219313 9.050022 11.899837 39 H 2.669727 14.538513 11.569054 11.254034 13.695677 40 H 2.673101 13.216312 11.379505 10.501946 11.644760 41 H 4.597318 10.797680 8.951783 8.066429 9.443613 42 H 10.779884 4.598824 3.839320 4.490437 6.089417 43 H 10.609074 5.164161 2.775618 4.393952 7.145772 36 37 38 39 40 36 H 0.000000 37 H 5.547587 0.000000 38 H 6.609302 2.182220 0.000000 39 H 8.334390 4.637797 2.457140 0.000000 40 H 6.556191 6.319139 4.959676 4.302997 0.000000 41 H 4.118037 4.794085 4.298264 4.959551 2.483519 42 H 2.730834 6.931330 8.327128 10.248804 8.817065 43 H 3.405076 5.876904 7.520711 9.653776 9.005989 41 42 43 41 H 0.000000 42 H 6.457779 0.000000 43 H 6.641291 1.783251 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): 0.3457961 0.0570052 0.0542759 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 2809.8795683279 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-35937.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= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2831 1310. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1684 173. Error on total polarization charges = 0.00584 SCF Done: E(RM06L) = -1754.60539469 A.U. after 3 cycles NFock= 3 Conv=0.12D-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 0.10741910D+02 **** Warning!!: The smallest alpha delta epsilon is 0.10489547D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 4.81D+03 5.97D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 3.82D+03 9.36D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 2.56D+01 4.29D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.88D-01 3.16D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 4.17D-04 1.38D-03. 115 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 4.98D-07 5.60D-05. 27 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 3.21D-10 9.70D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.02D-13 4.80D-08. 2 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 3.83D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.71D-13 Solved reduced A of dimension 792 with 132 vectors. Isotropic polarizability for W= 0.000000 512.00 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 -- -88.60903 -24.53193 -24.53099 -19.03355 -14.28428 Alpha occ. eigenvalues -- -14.22086 -14.21719 -14.20033 -14.18602 -10.17868 Alpha occ. eigenvalues -- -10.16157 -10.15590 -10.15003 -10.14223 -10.13432 Alpha occ. eigenvalues -- -10.13143 -10.12993 -10.12481 -10.11686 -10.11442 Alpha occ. eigenvalues -- -10.11253 -10.10872 -10.10363 -10.10350 -10.10208 Alpha occ. eigenvalues -- -10.10048 -10.09405 -10.08289 -10.07923 -10.06653 Alpha occ. eigenvalues -- -7.96215 -5.87355 -5.86945 -5.86579 -1.20526 Alpha occ. eigenvalues -- -1.19957 -1.05333 -1.04247 -0.96118 -0.87927 Alpha occ. eigenvalues -- -0.87722 -0.85405 -0.84178 -0.81693 -0.80167 Alpha occ. eigenvalues -- -0.80025 -0.77682 -0.74659 -0.74382 -0.72003 Alpha occ. eigenvalues -- -0.71344 -0.68719 -0.64179 -0.63004 -0.60519 Alpha occ. eigenvalues -- -0.59768 -0.58495 -0.58026 -0.56968 -0.55973 Alpha occ. eigenvalues -- -0.54771 -0.53739 -0.51819 -0.51215 -0.50305 Alpha occ. eigenvalues -- -0.49442 -0.48226 -0.47123 -0.46579 -0.46158 Alpha occ. eigenvalues -- -0.44896 -0.43603 -0.43029 -0.42790 -0.42270 Alpha occ. eigenvalues -- -0.41999 -0.41371 -0.41014 -0.40398 -0.40041 Alpha occ. eigenvalues -- -0.39458 -0.39293 -0.38968 -0.38517 -0.38242 Alpha occ. eigenvalues -- -0.37311 -0.35867 -0.35619 -0.34393 -0.34060 Alpha occ. eigenvalues -- -0.33800 -0.33237 -0.32974 -0.32177 -0.31184 Alpha occ. eigenvalues -- -0.30369 -0.30138 -0.29656 -0.28834 -0.27693 Alpha occ. eigenvalues -- -0.27121 -0.26420 -0.24878 -0.24869 -0.24306 Alpha occ. eigenvalues -- -0.24092 -0.21710 -0.18200 Alpha virt. eigenvalues -- -0.17151 -0.10123 -0.05735 -0.04542 -0.03250 Alpha virt. eigenvalues -- -0.02503 -0.02023 -0.01789 -0.00117 0.00280 Alpha virt. eigenvalues -- 0.02129 0.04089 0.06229 0.06737 0.07937 Alpha virt. eigenvalues -- 0.08230 0.09689 0.09858 0.10629 0.11549 Alpha virt. eigenvalues -- 0.12559 0.12731 0.12850 0.13120 0.13815 Alpha virt. eigenvalues -- 0.14602 0.14984 0.15485 0.16173 0.16470 Alpha virt. eigenvalues -- 0.17361 0.17786 0.18763 0.19430 0.19887 Alpha virt. eigenvalues -- 0.21150 0.21321 0.22856 0.23264 0.23753 Alpha virt. eigenvalues -- 0.24794 0.26779 0.27225 0.27767 0.28566 Alpha virt. eigenvalues -- 0.30534 0.30710 0.31936 0.33219 0.33819 Alpha virt. eigenvalues -- 0.34586 0.35691 0.36584 0.37740 0.38518 Alpha virt. eigenvalues -- 0.38733 0.40113 0.42298 0.43562 0.44768 Alpha virt. eigenvalues -- 0.45695 0.46914 0.47644 0.48058 0.48503 Alpha virt. eigenvalues -- 0.48976 0.49969 0.50602 0.51437 0.51808 Alpha virt. eigenvalues -- 0.52207 0.52778 0.52828 0.53304 0.54170 Alpha virt. eigenvalues -- 0.54343 0.54699 0.55303 0.55947 0.56083 Alpha virt. eigenvalues -- 0.56828 0.57418 0.57710 0.58346 0.58522 Alpha virt. eigenvalues -- 0.59182 0.59663 0.60044 0.60428 0.60785 Alpha virt. eigenvalues -- 0.61962 0.62480 0.62865 0.64064 0.64485 Alpha virt. eigenvalues -- 0.64649 0.64757 0.65117 0.65421 0.65891 Alpha virt. eigenvalues -- 0.68708 0.69134 0.69326 0.69716 0.70568 Alpha virt. eigenvalues -- 0.70889 0.70972 0.71934 0.72998 0.73908 Alpha virt. eigenvalues -- 0.74356 0.74844 0.75236 0.75693 0.76108 Alpha virt. eigenvalues -- 0.76535 0.76894 0.77386 0.77903 0.78931 Alpha virt. eigenvalues -- 0.79541 0.80246 0.80908 0.81508 0.82267 Alpha virt. eigenvalues -- 0.82621 0.82901 0.83496 0.83776 0.84413 Alpha virt. eigenvalues -- 0.84709 0.85480 0.86228 0.86365 0.86825 Alpha virt. eigenvalues -- 0.87164 0.88362 0.88808 0.89347 0.90709 Alpha virt. eigenvalues -- 0.91089 0.91551 0.92306 0.93508 0.94791 Alpha virt. eigenvalues -- 0.96496 0.96874 0.97976 0.98818 1.00010 Alpha virt. eigenvalues -- 1.00673 1.01738 1.03060 1.04051 1.05481 Alpha virt. eigenvalues -- 1.06528 1.08347 1.09448 1.09950 1.11827 Alpha virt. eigenvalues -- 1.12643 1.13990 1.14787 1.15796 1.16700 Alpha virt. eigenvalues -- 1.18068 1.18996 1.19568 1.20297 1.21078 Alpha virt. eigenvalues -- 1.21376 1.22587 1.23015 1.23815 1.25402 Alpha virt. eigenvalues -- 1.26574 1.26995 1.27570 1.28015 1.29588 Alpha virt. eigenvalues -- 1.29975 1.31551 1.32097 1.32773 1.32845 Alpha virt. eigenvalues -- 1.33177 1.33319 1.35089 1.35476 1.35904 Alpha virt. eigenvalues -- 1.36289 1.37367 1.38994 1.39579 1.39743 Alpha virt. eigenvalues -- 1.40799 1.42886 1.43787 1.44434 1.45049 Alpha virt. eigenvalues -- 1.46491 1.47011 1.47465 1.48749 1.49388 Alpha virt. eigenvalues -- 1.50175 1.51611 1.52927 1.53700 1.55376 Alpha virt. eigenvalues -- 1.56294 1.57985 1.60502 1.61101 1.63047 Alpha virt. eigenvalues -- 1.65650 1.66730 1.67840 1.67901 1.70800 Alpha virt. eigenvalues -- 1.71166 1.72086 1.73812 1.74311 1.74597 Alpha virt. eigenvalues -- 1.75086 1.76636 1.77218 1.77956 1.78838 Alpha virt. eigenvalues -- 1.79235 1.80659 1.81313 1.82081 1.82855 Alpha virt. eigenvalues -- 1.83480 1.85057 1.85271 1.85721 1.86521 Alpha virt. eigenvalues -- 1.87286 1.87617 1.88965 1.90082 1.90320 Alpha virt. eigenvalues -- 1.90869 1.90956 1.91916 1.92995 1.93444 Alpha virt. eigenvalues -- 1.94675 1.95867 1.95940 1.96347 1.96893 Alpha virt. eigenvalues -- 1.99097 1.99231 2.00447 2.00807 2.01382 Alpha virt. eigenvalues -- 2.02561 2.04128 2.04537 2.04751 2.06232 Alpha virt. eigenvalues -- 2.06998 2.07048 2.08608 2.09720 2.10313 Alpha virt. eigenvalues -- 2.11493 2.13142 2.13824 2.15194 2.16009 Alpha virt. eigenvalues -- 2.17636 2.19436 2.21761 2.22633 2.23277 Alpha virt. eigenvalues -- 2.24058 2.25234 2.25454 2.27274 2.28054 Alpha virt. eigenvalues -- 2.28494 2.29835 2.30617 2.31064 2.31778 Alpha virt. eigenvalues -- 2.32222 2.32938 2.35098 2.36496 2.37245 Alpha virt. eigenvalues -- 2.38084 2.38710 2.39898 2.39980 2.40307 Alpha virt. eigenvalues -- 2.41129 2.44094 2.44866 2.45565 2.46337 Alpha virt. eigenvalues -- 2.47370 2.48113 2.48628 2.49013 2.50950 Alpha virt. eigenvalues -- 2.51822 2.53236 2.53724 2.54105 2.54943 Alpha virt. eigenvalues -- 2.56163 2.57201 2.57598 2.60700 2.61494 Alpha virt. eigenvalues -- 2.61530 2.62846 2.63133 2.64298 2.64771 Alpha virt. eigenvalues -- 2.65207 2.65605 2.65914 2.67659 2.67995 Alpha virt. eigenvalues -- 2.69200 2.69321 2.71425 2.72498 2.73195 Alpha virt. eigenvalues -- 2.73972 2.76980 2.78643 2.80301 2.81092 Alpha virt. eigenvalues -- 2.82939 2.83602 2.85082 2.85559 2.86555 Alpha virt. eigenvalues -- 2.87780 2.90914 2.92397 2.93549 2.96436 Alpha virt. eigenvalues -- 2.97874 2.99466 3.01243 3.02568 3.07232 Alpha virt. eigenvalues -- 3.10191 3.10458 3.11018 3.12353 3.16938 Alpha virt. eigenvalues -- 3.18740 3.20944 3.22144 3.23902 3.26467 Alpha virt. eigenvalues -- 3.30123 3.30229 3.35200 3.37884 3.39849 Alpha virt. eigenvalues -- 3.44696 3.44914 3.45727 3.47431 3.48525 Alpha virt. eigenvalues -- 3.49414 3.53601 3.54761 3.57220 3.70666 Alpha virt. eigenvalues -- 3.85224 3.89723 4.00903 4.11613 4.13024 Alpha virt. eigenvalues -- 4.13598 4.17012 4.18422 4.19972 4.21868 Alpha virt. eigenvalues -- 4.22967 4.25671 4.26447 4.29715 4.32590 Alpha virt. eigenvalues -- 4.36364 4.39827 4.41875 4.46331 4.49544 Alpha virt. eigenvalues -- 4.50191 4.50871 4.55350 4.61009 4.70902 Alpha virt. eigenvalues -- 4.73496 4.78555 4.87252 4.99110 5.27441 Alpha virt. eigenvalues -- 5.57554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.337620 -0.000000 -0.000004 0.018527 -0.003467 0.000000 2 F -0.000000 9.145916 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.174027 0.000010 0.000002 -0.000000 4 O 0.018527 0.000000 0.000010 8.254933 0.284824 -0.000064 5 H -0.003467 0.000001 0.000002 0.284824 0.382534 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000064 0.000004 6.774863 7 N -0.000000 0.000000 -0.000066 0.000114 -0.000001 -0.066519 8 N -0.000037 -0.000000 -0.000418 -0.000464 -0.000210 -0.082917 9 N -0.069167 -0.000000 -0.000005 0.000214 -0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000004 0.000011 0.000001 0.000002 0.441214 12 C 0.000008 -0.000000 -0.000010 0.002894 -0.000257 0.502831 13 C -0.000313 0.000000 -0.001310 -0.068518 0.008266 0.005606 14 C -0.001266 -0.000022 -0.002403 0.182591 -0.018263 -0.000038 15 C 0.000644 0.003829 -0.055372 -0.036416 -0.004865 -0.000069 16 C 0.000008 -0.035670 0.002281 -0.002246 0.001997 -0.000358 17 C -0.000004 0.249046 0.000057 0.000929 0.000013 -0.000040 18 C 0.000000 -0.038780 0.002124 -0.000005 -0.000025 -0.000001 19 C -0.000001 0.003893 -0.036671 -0.000096 0.000022 0.000004 20 C -0.000044 0.000065 0.229395 0.002137 0.000263 0.000022 21 C -0.073193 0.000000 -0.001141 -0.050917 -0.004379 -0.000001 22 C 0.242394 0.000000 0.000785 -0.007095 0.001317 0.000000 23 C 0.291224 0.000000 0.000000 0.000568 -0.000124 0.000000 24 C -0.076950 0.000000 -0.000000 0.000022 -0.000000 -0.000000 25 C 0.001506 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000141 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000118 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.040279 33 H 0.000030 0.000000 0.000000 0.002922 -0.000108 -0.028012 34 H -0.000009 -0.001033 -0.000017 0.008770 -0.001432 0.000056 35 H -0.000000 -0.000204 -0.000011 -0.000000 0.000000 0.000000 36 H 0.004146 -0.000000 0.014620 0.002621 0.000013 -0.000000 37 H -0.029233 0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H 0.000013 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000067 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000007 -0.000000 0.009507 0.002703 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0.000251 0.000145 16 C -0.001153 0.003896 0.000000 0.000000 0.000091 0.001952 17 C 0.000220 -0.000206 -0.000000 0.000000 0.000416 -0.000033 18 C -0.000151 0.000065 0.000000 0.000000 0.000047 0.000001 19 C 0.000115 -0.000321 -0.000000 0.000000 0.000012 -0.000028 20 C 0.002753 -0.001460 -0.000010 0.000000 -0.000055 0.000007 21 C -0.000119 0.004547 -0.051576 0.000000 -0.000004 0.000255 22 C -0.000001 0.000003 0.369626 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.115365 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.454796 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.062110 0.000009 -0.000000 0.000000 26 C -0.000000 -0.000000 0.004468 -0.000091 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000122 0.000229 0.000000 0.000000 28 C -0.000000 -0.000000 0.000001 -0.088326 -0.000000 0.000000 29 C -0.000000 0.000000 0.000556 0.000314 0.000000 -0.000000 30 C -0.000000 0.000000 -0.008483 -0.000089 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.864445 0.000000 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0.000002 10 N 0.000000 -0.000000 0.000729 0.000694 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000159 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003505 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.383416 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.031650 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005505 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000085 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000012 18 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000075 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000352 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000019 -0.001260 22 C 0.002928 -0.000002 -0.000000 -0.000000 -0.000272 0.000261 23 C 0.362444 0.003712 0.000003 0.000002 0.000498 0.000000 24 C -0.008709 -0.008577 -0.000145 -0.000131 -0.008912 0.000000 25 C -0.003493 -0.035824 0.001473 0.001522 -0.034896 0.000000 26 C 0.001569 0.370126 -0.025794 0.000457 0.003591 0.000000 27 C 0.000080 -0.027425 0.375579 0.003360 0.000486 -0.000000 28 C -0.000000 0.002446 -0.034792 -0.035705 0.002406 0.000000 29 C 0.000001 0.000547 0.003280 0.376141 -0.030544 0.000000 30 C -0.000182 0.003897 0.000503 -0.025228 0.375567 0.000000 31 C 0.000000 -0.000178 -0.003452 -0.003668 -0.000147 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000106 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000061 0.000008 37 H 0.458534 0.000699 0.000000 0.000000 -0.000006 0.000000 38 H 0.000699 0.546625 -0.003856 0.000017 -0.000145 0.000000 39 H 0.000000 -0.003856 0.503463 -0.000138 0.000016 0.000000 40 H 0.000000 0.000017 -0.000138 0.501610 -0.003426 0.000000 41 H -0.000006 -0.000145 0.000016 -0.003426 0.503108 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.491259 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019051 43 1 S 0.000699 2 F -0.000000 3 F 0.000135 4 O -0.001675 5 H -0.000210 6 N 0.000077 7 N 0.002602 8 N -0.036594 9 N -0.000022 10 N 0.000000 11 C -0.000257 12 C -0.001312 13 C 0.388901 14 C -0.040735 15 C 0.005515 16 C 0.000028 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000027 21 C -0.002533 22 C 0.001107 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.000564 34 H -0.000010 35 H -0.000000 36 H 0.000117 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019051 43 H 0.525667 Mulliken charges: 1 1 S 0.356537 2 F -0.327038 3 F -0.335529 4 O -0.597285 5 H 0.354276 6 N -0.506210 7 N -0.291173 8 N -0.274773 9 N -0.510711 10 N -0.500890 11 C 0.195261 12 C 0.262466 13 C -0.080000 14 C 0.235824 15 C -0.016192 16 C -0.243401 17 C 0.420470 18 C -0.238886 19 C -0.139930 20 C 0.368728 21 C -0.136368 22 C 0.075045 23 C -0.388855 24 C 0.319173 25 C 0.064165 26 C -0.156100 27 C -0.135780 28 C 0.068520 29 C -0.130400 30 C -0.144805 31 C 0.270389 32 H 0.168467 33 H 0.187647 34 H 0.154482 35 H 0.171231 36 H 0.204609 37 H 0.211829 38 H 0.147939 39 H 0.183131 40 H 0.184497 41 H 0.179165 42 H 0.193514 43 H 0.176960 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.356537 2 F -0.327038 3 F -0.335529 4 O -0.243008 6 N -0.506210 7 N -0.291173 8 N -0.274773 9 N -0.510711 10 N -0.500890 11 C 0.363728 12 C 0.450112 13 C 0.290473 14 C 0.235824 15 C -0.016192 16 C -0.088919 17 C 0.420470 18 C -0.067656 19 C -0.139930 20 C 0.368728 21 C 0.068241 22 C 0.075045 23 C -0.177026 24 C 0.319173 25 C 0.064165 26 C -0.008161 27 C 0.047351 28 C 0.068520 29 C 0.054097 30 C 0.034360 31 C 0.270389 APT charges: 1 1 S 0.213991 2 F -0.741181 3 F -0.345761 4 O -0.487130 5 H 0.209244 6 N -0.553201 7 N -0.272180 8 N -0.375002 9 N -0.252830 10 N -0.536295 11 C 0.279950 12 C 0.395431 13 C 0.507403 14 C 0.131296 15 C 0.314644 16 C -0.247986 17 C 0.735130 18 C 0.409764 19 C -0.554383 20 C 0.119344 21 C 0.243412 22 C 0.211216 23 C -0.510491 24 C 0.134663 25 C 0.203756 26 C -0.150287 27 C 0.081905 28 C -0.102058 29 C 0.027256 30 C -0.183230 31 C 0.436110 32 H 0.052752 33 H 0.091565 34 H 0.098849 35 H -0.009926 36 H 0.058598 37 H 0.122855 38 H 0.058763 39 H 0.034439 40 H 0.039259 41 H 0.094120 42 H 0.040849 43 H -0.024622 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.213991 2 F -0.741181 3 F -0.345761 4 O -0.277886 6 N -0.553201 7 N -0.272180 8 N -0.375002 9 N -0.252830 10 N -0.536295 11 C 0.332702 12 C 0.486996 13 C 0.523629 14 C 0.131296 15 C 0.314644 16 C -0.149136 17 C 0.735130 18 C 0.399838 19 C -0.554383 20 C 0.119344 21 C 0.302009 22 C 0.211216 23 C -0.387636 24 C 0.134663 25 C 0.203756 26 C -0.091524 27 C 0.116344 28 C -0.102058 29 C 0.066516 30 C -0.089111 31 C 0.436110 Electronic spatial extent (au): = 102074.5902 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2381 Y= -6.4688 Z= 2.9993 Tot= 7.1343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.7390 YY= -270.2115 ZZ= -216.4992 XY= -10.0814 XZ= 27.7104 YZ= -44.1530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.4109 YY= -47.0616 ZZ= 6.6507 XY= -10.0814 XZ= 27.7104 YZ= -44.1530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.5235 YYY= -5087.5982 ZZZ= -5459.7397 XYY= -519.6368 XXY= -1395.5571 XXZ= -1171.2819 XZZ= -44.0721 YZZ= -2421.5218 YYZ= -1976.1142 XYZ= 131.1618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7381.3710 YYYY= -74442.9477 ZZZZ= -113585.8735 XXXY= -8398.7536 XXXZ= -5632.5118 YYYX= -9992.5660 YYYZ= -36421.4515 ZZZX= -2233.4625 ZZZY= -52407.1605 XXYY= -12280.0199 XXZZ= -12610.1751 YYZZ= -35655.0284 XXYZ= -9095.1556 YYXZ= -1396.2537 ZZXY= -791.2652 N-N= 2.809879568328D+03 E-N=-9.727698878287D+03 KE= 1.743375569357D+03 Exact polarizability: 186.986 -39.122 393.110 -25.813-157.316 955.902 Approx polarizability: 425.833-701.4103715.148 976.485********8263.289 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 --- -2.4031 -0.0010 -0.0006 0.0014 2.6582 3.4229 Low frequencies --- 16.4408 20.2924 30.2116 Diagonal vibrational polarizability: 161.1841042 109.2472184 150.9264255 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 -- 16.3560 20.2343 30.1764 Red. masses -- 8.3025 4.4024 7.4558 Frc consts -- 0.0013 0.0011 0.0040 IR Inten -- 0.8153 0.1680 1.6207 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.01 -0.02 -0.05 -0.01 -0.01 -0.15 -0.08 -0.00 2 9 0.18 -0.02 -0.19 0.05 -0.07 -0.03 -0.01 -0.03 0.06 3 9 -0.13 0.02 0.01 -0.06 0.00 0.00 0.07 -0.07 0.03 4 8 -0.10 0.02 -0.01 0.03 -0.00 0.00 0.06 -0.08 -0.00 5 1 -0.10 0.01 -0.05 0.03 -0.02 -0.01 0.06 -0.08 -0.03 6 7 0.10 -0.02 0.13 0.05 0.07 0.01 -0.03 0.23 -0.13 7 7 0.03 -0.00 0.09 0.00 0.06 0.02 0.05 0.14 0.07 8 7 -0.02 0.01 0.09 0.01 0.05 0.01 0.04 0.05 -0.02 9 7 -0.12 0.01 -0.01 -0.02 -0.01 -0.00 -0.01 -0.06 -0.01 10 7 0.24 -0.03 0.09 0.11 0.02 0.02 0.14 0.15 -0.03 11 6 0.10 -0.02 0.11 0.02 0.07 0.02 0.01 0.24 0.00 12 6 0.02 0.00 0.12 0.04 0.05 0.01 -0.01 0.11 -0.14 13 6 -0.10 0.03 0.07 -0.00 0.03 0.01 0.06 -0.06 0.01 14 6 -0.11 0.02 -0.01 0.00 -0.00 0.00 0.06 -0.08 0.01 15 6 -0.05 0.01 -0.05 -0.01 -0.02 -0.00 0.04 -0.06 0.03 16 6 0.03 -0.00 -0.10 0.02 -0.04 -0.01 0.03 -0.05 0.03 17 6 0.10 -0.01 -0.15 0.02 -0.05 -0.02 0.01 -0.04 0.05 18 6 0.09 -0.01 -0.15 -0.02 -0.05 -0.02 0.01 -0.04 0.07 19 6 0.01 0.00 -0.10 -0.05 -0.03 -0.01 0.03 -0.05 0.06 20 6 -0.06 0.01 -0.05 -0.04 -0.02 -0.00 0.05 -0.06 0.04 21 6 -0.16 0.02 -0.02 -0.01 -0.01 0.00 0.06 -0.08 0.01 22 6 -0.13 0.01 -0.02 -0.02 -0.01 -0.00 -0.02 -0.07 -0.00 23 6 -0.05 0.01 -0.01 -0.06 -0.01 -0.01 -0.18 -0.06 -0.01 24 6 -0.07 0.00 -0.00 -0.04 -0.01 -0.01 -0.09 -0.05 -0.01 25 6 -0.02 -0.00 0.01 -0.03 -0.01 -0.00 -0.07 -0.01 -0.02 26 6 0.13 0.00 0.03 -0.24 -0.03 -0.04 0.05 0.03 0.03 27 6 0.19 -0.01 0.05 -0.20 -0.02 -0.04 0.10 0.06 0.03 28 6 0.11 -0.02 0.05 0.04 0.01 0.01 0.02 0.06 -0.02 29 6 -0.05 -0.02 0.03 0.24 0.03 0.05 -0.10 0.02 -0.07 30 6 -0.11 -0.02 0.01 0.21 0.02 0.04 -0.14 -0.02 -0.07 31 6 0.18 -0.03 0.07 0.07 0.02 0.01 0.09 0.10 -0.02 32 1 0.15 -0.03 0.11 0.02 0.08 0.02 0.01 0.33 0.05 33 1 -0.00 0.01 0.13 0.06 0.05 -0.00 -0.03 0.06 -0.23 34 1 0.04 -0.00 -0.10 0.05 -0.04 -0.01 0.03 -0.05 0.02 35 1 0.15 -0.02 -0.20 -0.02 -0.07 -0.03 -0.01 -0.03 0.09 36 1 -0.19 0.02 -0.02 -0.01 -0.01 0.00 0.11 -0.08 0.02 37 1 -0.01 0.01 -0.00 -0.07 -0.01 -0.02 -0.27 -0.05 -0.02 38 1 0.21 0.01 0.04 -0.44 -0.05 -0.08 0.13 0.03 0.07 39 1 0.31 -0.00 0.07 -0.37 -0.04 -0.07 0.20 0.10 0.06 40 1 -0.12 -0.03 0.02 0.43 0.05 0.09 -0.16 0.02 -0.11 41 1 -0.22 -0.02 -0.01 0.36 0.04 0.07 -0.23 -0.05 -0.10 42 1 -0.11 0.03 0.07 -0.02 0.04 0.02 0.06 -0.08 0.09 43 1 -0.13 0.04 0.11 0.01 0.04 0.01 0.06 -0.12 -0.05 4 5 6 A A A Frequencies -- 34.4900 42.6139 48.7773 Red. masses -- 8.5696 8.5410 8.0756 Frc consts -- 0.0060 0.0091 0.0113 IR Inten -- 0.5409 1.1685 0.6510 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.03 -0.07 0.15 -0.10 0.03 -0.06 -0.05 -0.02 2 9 -0.23 -0.01 0.16 -0.10 0.17 -0.04 0.22 0.05 -0.08 3 9 0.04 0.04 -0.07 -0.06 -0.05 0.10 -0.17 0.06 0.19 4 8 0.09 0.04 -0.02 -0.09 -0.06 -0.08 0.10 0.02 -0.01 5 1 0.09 0.02 -0.04 -0.09 -0.06 -0.04 0.10 -0.00 -0.04 6 7 0.30 -0.12 0.12 0.17 0.03 0.05 0.00 -0.12 0.01 7 7 0.05 -0.05 -0.05 0.06 0.01 0.09 -0.18 -0.05 -0.15 8 7 0.09 0.01 0.02 -0.01 -0.02 0.05 0.00 0.01 -0.06 9 7 -0.02 0.03 -0.04 -0.08 -0.11 -0.04 0.07 -0.05 0.01 10 7 0.13 -0.05 0.02 -0.00 0.22 -0.13 0.02 0.12 -0.06 11 6 0.17 -0.13 0.01 0.17 0.04 0.09 -0.17 -0.13 -0.10 12 6 0.24 -0.04 0.12 0.06 -0.00 0.03 0.11 -0.04 0.04 13 6 0.05 0.08 -0.00 -0.08 -0.06 0.04 0.05 0.07 -0.06 14 6 0.06 0.04 -0.02 -0.09 -0.06 -0.03 0.07 0.02 0.01 15 6 0.02 0.02 -0.01 -0.06 -0.01 -0.02 0.01 0.03 0.05 16 6 -0.05 0.01 0.05 -0.07 0.05 -0.06 0.11 0.03 -0.02 17 6 -0.15 0.00 0.10 -0.08 0.11 -0.01 0.09 0.05 0.01 18 6 -0.18 0.00 0.10 -0.08 0.12 0.07 -0.05 0.05 0.11 19 6 -0.10 0.01 0.04 -0.06 0.06 0.10 -0.15 0.06 0.18 20 6 -0.01 0.02 -0.02 -0.06 -0.00 0.06 -0.11 0.04 0.15 21 6 0.04 0.04 -0.02 -0.13 -0.10 -0.03 0.10 -0.02 0.03 22 6 -0.02 0.03 -0.04 -0.05 -0.11 -0.02 0.06 -0.05 0.01 23 6 -0.14 0.01 -0.08 0.18 -0.09 0.04 -0.09 -0.06 -0.02 24 6 -0.08 0.02 -0.06 0.04 -0.09 -0.00 -0.01 -0.05 -0.01 25 6 -0.06 0.00 -0.05 0.03 -0.05 -0.02 -0.01 -0.03 -0.01 26 6 -0.01 -0.00 -0.05 -0.02 -0.01 0.01 0.01 -0.01 0.01 27 6 0.03 -0.02 -0.04 -0.03 0.05 -0.01 0.02 0.03 0.00 28 6 0.02 -0.02 -0.02 0.01 0.07 -0.07 0.00 0.03 -0.03 29 6 -0.04 -0.01 -0.02 0.05 0.02 -0.10 -0.02 0.00 -0.06 30 6 -0.08 -0.00 -0.03 0.06 -0.04 -0.08 -0.03 -0.03 -0.05 31 6 0.08 -0.04 0.00 0.01 0.14 -0.10 0.01 0.07 -0.05 32 1 0.17 -0.19 -0.02 0.25 0.06 0.12 -0.30 -0.19 -0.16 33 1 0.31 -0.00 0.20 0.03 -0.02 -0.00 0.26 -0.00 0.13 34 1 -0.03 0.01 0.05 -0.08 0.05 -0.11 0.22 0.03 -0.09 35 1 -0.26 -0.01 0.15 -0.09 0.16 0.11 -0.08 0.05 0.13 36 1 0.07 0.04 -0.02 -0.23 -0.10 -0.03 0.13 -0.03 0.07 37 1 -0.20 0.01 -0.10 0.31 -0.07 0.07 -0.17 -0.06 -0.04 38 1 0.02 -0.00 -0.06 -0.06 -0.02 0.05 0.03 -0.01 0.04 39 1 0.08 -0.02 -0.03 -0.06 0.09 0.02 0.04 0.05 0.02 40 1 -0.06 -0.02 -0.01 0.08 0.03 -0.15 -0.04 0.00 -0.09 41 1 -0.12 0.01 -0.03 0.09 -0.08 -0.10 -0.04 -0.05 -0.07 42 1 0.02 0.09 -0.05 -0.09 -0.06 0.09 0.01 0.09 -0.12 43 1 0.06 0.13 0.04 -0.12 -0.08 0.05 0.11 0.13 -0.05 7 8 9 A A A Frequencies -- 59.0227 73.3683 88.1656 Red. masses -- 9.9501 5.8587 8.3739 Frc consts -- 0.0204 0.0186 0.0384 IR Inten -- 0.6124 1.1326 0.4355 Atom AN X Y Z X Y Z X Y Z 1 16 0.24 0.02 0.04 0.03 0.03 -0.00 -0.03 -0.03 -0.10 2 9 0.00 0.01 0.05 0.06 -0.03 -0.02 -0.04 -0.09 0.11 3 9 0.08 0.01 -0.02 -0.10 0.04 0.05 -0.02 0.12 -0.05 4 8 0.07 0.02 0.02 0.01 0.01 0.01 0.07 0.11 0.04 5 1 0.08 -0.00 0.07 0.01 0.03 -0.01 0.07 0.08 -0.00 6 7 -0.12 -0.04 0.01 -0.12 -0.04 -0.06 -0.23 -0.05 0.14 7 7 -0.09 -0.01 -0.04 0.33 -0.05 0.02 0.12 0.01 0.06 8 7 0.01 0.01 -0.00 0.01 -0.05 -0.03 0.03 0.07 0.11 9 7 -0.19 -0.02 -0.04 0.02 0.03 -0.01 0.01 -0.08 0.03 10 7 0.39 0.04 0.08 0.08 -0.05 0.03 -0.04 0.24 -0.18 11 6 -0.16 -0.04 -0.03 0.23 -0.04 0.01 -0.04 -0.06 0.08 12 6 -0.02 -0.01 0.03 -0.25 -0.05 -0.08 -0.18 0.03 0.15 13 6 0.04 0.04 0.00 0.03 -0.02 -0.03 0.02 0.15 0.09 14 6 0.04 0.02 0.02 0.03 0.01 -0.01 0.02 0.11 0.05 15 6 0.03 0.02 0.02 0.03 0.00 -0.00 0.02 0.08 0.02 16 6 0.01 0.01 0.04 0.07 -0.01 -0.03 0.01 0.03 0.07 17 6 0.03 0.01 0.03 -0.00 -0.01 0.01 -0.00 -0.03 0.03 18 6 0.07 0.01 -0.00 -0.14 -0.00 0.09 0.04 -0.04 -0.07 19 6 0.09 0.01 -0.02 -0.17 0.01 0.10 0.06 0.01 -0.11 20 6 0.06 0.01 -0.00 -0.08 0.01 0.05 0.03 0.07 -0.05 21 6 -0.01 0.02 0.00 0.05 0.02 -0.00 -0.02 0.06 0.04 22 6 -0.02 0.00 -0.00 0.04 0.03 -0.00 -0.01 -0.02 -0.00 23 6 0.10 -0.00 0.01 -0.00 0.03 -0.01 -0.01 -0.11 -0.08 24 6 -0.14 -0.02 -0.03 -0.01 0.03 -0.02 0.01 -0.13 -0.01 25 6 -0.23 -0.03 -0.05 -0.04 0.02 -0.02 0.04 -0.14 -0.01 26 6 -0.23 -0.03 -0.05 -0.04 0.01 -0.03 0.04 -0.10 0.02 27 6 -0.15 -0.02 -0.04 -0.03 -0.00 -0.02 0.04 -0.05 0.00 28 6 -0.08 -0.01 -0.02 -0.03 -0.00 -0.01 0.04 -0.05 -0.05 29 6 -0.16 -0.02 -0.04 -0.05 0.01 -0.00 0.05 -0.08 -0.08 30 6 -0.24 -0.03 -0.05 -0.05 0.02 -0.01 0.05 -0.13 -0.06 31 6 0.15 0.01 0.03 0.02 -0.02 0.01 0.01 0.07 -0.10 32 1 -0.24 -0.06 -0.06 0.43 -0.04 0.04 -0.02 -0.12 0.05 33 1 0.05 0.01 0.06 -0.53 -0.04 -0.13 -0.30 0.07 0.19 34 1 -0.02 0.01 0.06 0.16 -0.01 -0.07 -0.01 0.03 0.12 35 1 0.07 0.01 -0.01 -0.21 -0.02 0.13 0.06 -0.08 -0.11 36 1 -0.12 0.01 -0.01 0.06 0.02 -0.01 -0.03 0.06 0.10 37 1 0.21 0.00 0.03 -0.02 0.03 -0.01 -0.02 -0.14 -0.12 38 1 -0.27 -0.04 -0.06 -0.04 0.02 -0.04 0.04 -0.11 0.05 39 1 -0.12 -0.02 -0.03 -0.02 -0.01 -0.03 0.04 -0.02 0.03 40 1 -0.13 -0.02 -0.03 -0.05 0.01 0.01 0.06 -0.08 -0.12 41 1 -0.26 -0.04 -0.06 -0.06 0.03 -0.00 0.06 -0.17 -0.09 42 1 0.03 0.04 -0.02 0.04 -0.01 -0.07 -0.01 0.17 0.02 43 1 0.06 0.05 0.00 0.03 0.00 -0.01 0.02 0.21 0.14 10 11 12 A A A Frequencies -- 104.2157 129.4579 138.6959 Red. masses -- 6.7931 7.7842 9.7242 Frc consts -- 0.0435 0.0769 0.1102 IR Inten -- 2.0231 2.0366 2.0843 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.02 0.04 -0.02 0.07 -0.05 -0.04 -0.05 -0.01 2 9 -0.04 -0.02 0.03 0.10 -0.03 -0.08 -0.16 0.04 0.04 3 9 -0.10 0.06 0.04 0.12 0.01 -0.16 -0.20 -0.00 0.14 4 8 -0.06 0.03 0.01 -0.19 0.03 0.04 -0.01 -0.03 -0.03 5 1 -0.05 0.03 0.12 -0.21 0.13 -0.00 -0.01 -0.03 -0.06 6 7 0.19 -0.02 -0.08 0.04 0.05 -0.00 -0.10 0.02 0.09 7 7 0.02 0.00 -0.14 -0.08 -0.02 0.12 0.01 0.01 0.12 8 7 -0.13 0.02 -0.14 0.00 -0.08 0.06 0.09 0.01 0.12 9 7 0.14 -0.03 0.09 0.22 0.05 0.08 0.31 0.00 0.02 10 7 0.08 0.14 0.02 0.15 0.21 -0.04 0.20 -0.25 0.08 11 6 0.20 -0.02 -0.10 -0.06 0.06 0.07 -0.09 0.02 0.10 12 6 -0.01 0.01 -0.11 0.07 -0.04 -0.01 0.01 0.01 0.11 13 6 -0.07 0.04 -0.13 -0.02 -0.15 0.06 -0.00 -0.00 0.09 14 6 -0.04 0.03 0.02 -0.05 0.01 0.00 -0.02 -0.03 -0.02 15 6 -0.10 0.05 0.05 0.01 0.01 -0.03 0.01 -0.02 -0.04 16 6 -0.11 0.03 0.07 0.04 0.00 -0.04 -0.01 -0.01 -0.05 17 6 -0.01 -0.00 -0.00 -0.02 -0.01 -0.02 -0.02 0.01 -0.03 18 6 0.15 -0.01 -0.14 -0.17 0.00 0.06 0.11 -0.00 -0.10 19 6 0.12 0.00 -0.13 -0.16 0.01 0.04 0.09 -0.01 -0.07 20 6 -0.03 0.04 -0.01 -0.00 0.01 -0.05 -0.03 -0.02 -0.01 21 6 0.09 0.00 0.07 0.05 0.08 0.01 0.05 -0.04 -0.01 22 6 0.11 -0.01 0.08 0.12 0.08 0.04 0.17 -0.04 0.01 23 6 -0.04 -0.05 0.03 0.05 0.01 -0.04 0.01 -0.01 0.00 24 6 0.04 -0.05 0.07 0.14 0.01 0.03 0.19 0.02 0.00 25 6 -0.02 -0.06 0.06 0.05 -0.05 0.03 0.09 0.06 -0.05 26 6 -0.05 -0.05 0.07 -0.02 -0.07 0.01 -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 -0.13 -0.10 0.00 -0.15 0.10 -0.14 29 6 -0.08 -0.05 0.03 -0.12 -0.09 0.01 -0.12 0.08 -0.14 30 6 -0.05 -0.06 0.04 -0.03 -0.07 0.03 0.00 0.06 -0.11 31 6 -0.01 0.04 0.04 -0.02 -0.01 -0.01 -0.02 0.00 -0.07 32 1 0.35 -0.04 -0.09 -0.11 0.12 0.10 -0.17 0.02 0.09 33 1 -0.09 0.02 -0.10 0.15 -0.08 -0.06 0.04 0.01 0.11 34 1 -0.18 0.03 0.14 0.10 0.00 -0.07 -0.05 -0.01 -0.04 35 1 0.29 -0.02 -0.25 -0.26 -0.01 0.12 0.19 0.01 -0.15 36 1 0.14 0.00 0.11 0.14 0.08 0.00 0.09 -0.04 0.01 37 1 -0.12 -0.06 0.00 -0.03 -0.01 -0.08 -0.12 0.00 -0.01 38 1 -0.03 -0.05 0.08 0.01 -0.07 -0.00 0.03 0.08 -0.03 39 1 -0.07 -0.02 0.07 -0.13 -0.11 -0.02 -0.17 0.12 -0.09 40 1 -0.09 -0.05 0.01 -0.15 -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 0.06 -0.18 0.08 -0.19 0.15 -0.04 0.00 0.11 43 1 -0.00 0.08 -0.15 -0.12 -0.25 0.04 -0.05 0.00 0.13 13 14 15 A A A Frequencies -- 157.6512 161.7755 178.3582 Red. masses -- 7.8815 9.4324 8.9668 Frc consts -- 0.1154 0.1454 0.1681 IR Inten -- 5.0057 7.0485 1.7708 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.08 0.08 -0.00 0.11 -0.02 0.05 -0.10 0.09 2 9 -0.02 0.12 -0.17 -0.20 0.10 0.01 -0.10 -0.03 0.05 3 9 0.13 -0.09 -0.16 -0.20 -0.11 0.20 -0.12 0.26 -0.10 4 8 0.21 -0.03 -0.10 0.10 -0.07 -0.03 -0.07 0.02 -0.15 5 1 0.23 -0.17 -0.13 0.11 -0.10 -0.10 -0.09 0.10 -0.04 6 7 -0.10 -0.05 0.08 -0.06 0.00 -0.03 -0.04 0.02 -0.07 7 7 0.09 0.05 -0.09 0.04 -0.01 0.02 0.02 -0.05 0.07 8 7 0.05 0.14 -0.00 0.12 -0.03 0.02 0.14 -0.10 0.03 9 7 0.10 -0.04 0.04 -0.01 0.12 -0.03 0.00 -0.08 0.01 10 7 0.05 0.06 0.10 -0.02 0.33 -0.08 -0.11 0.00 0.08 11 6 0.00 -0.06 -0.04 -0.06 0.01 -0.01 -0.08 0.03 0.01 12 6 -0.06 0.08 0.09 0.05 -0.02 -0.01 0.10 -0.07 -0.06 13 6 0.01 0.19 -0.03 0.06 -0.03 0.01 0.08 -0.13 0.02 14 6 0.02 -0.01 -0.06 0.05 -0.06 -0.05 0.05 0.00 -0.06 15 6 -0.02 -0.05 -0.09 0.07 -0.10 -0.10 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 0.00 -0.06 0.01 0.03 -0.07 18 6 -0.11 0.05 -0.00 0.10 0.00 -0.05 -0.08 0.03 -0.10 19 6 -0.06 0.00 -0.01 0.08 -0.03 -0.01 -0.06 0.05 -0.13 20 6 0.01 -0.05 -0.09 -0.01 -0.09 0.01 0.02 0.13 -0.12 21 6 -0.04 -0.09 -0.02 -0.00 0.01 -0.07 0.08 -0.08 0.00 22 6 0.03 -0.08 0.02 0.00 0.09 -0.03 0.06 -0.09 0.02 23 6 -0.02 -0.03 0.09 -0.01 0.12 -0.03 -0.10 -0.06 0.06 24 6 0.06 -0.01 0.07 -0.01 0.12 -0.03 -0.09 -0.05 0.03 25 6 0.04 0.00 0.08 -0.00 0.03 0.01 -0.10 -0.02 0.04 26 6 -0.01 0.01 0.08 0.02 -0.05 -0.05 -0.05 0.01 0.08 27 6 -0.07 0.00 0.08 0.02 -0.17 0.00 0.04 0.04 0.10 28 6 -0.09 -0.00 0.08 -0.00 -0.19 0.11 0.07 0.05 0.10 29 6 -0.07 -0.01 0.08 -0.02 -0.12 0.17 0.04 0.02 0.07 30 6 -0.01 -0.00 0.09 -0.02 0.00 0.12 -0.05 -0.01 0.05 31 6 -0.05 0.02 0.09 -0.01 -0.08 0.07 0.02 0.04 0.10 32 1 0.01 -0.15 -0.09 -0.14 0.02 -0.01 -0.19 0.09 0.02 33 1 -0.11 0.14 0.18 0.09 -0.03 -0.02 0.19 -0.10 -0.11 34 1 -0.04 -0.01 -0.16 0.05 -0.06 -0.16 0.23 0.09 -0.12 35 1 -0.15 0.08 0.04 0.13 0.03 -0.04 -0.15 0.00 -0.07 36 1 -0.08 -0.09 -0.01 -0.03 0.01 -0.15 0.08 -0.08 0.04 37 1 -0.06 -0.02 0.10 -0.02 0.12 -0.03 -0.15 -0.05 0.07 38 1 0.01 0.01 0.10 0.04 -0.04 -0.13 -0.08 0.00 0.10 39 1 -0.09 -0.01 0.07 0.04 -0.25 -0.06 0.07 0.05 0.11 40 1 -0.09 -0.01 0.07 -0.04 -0.13 0.26 0.07 0.03 0.05 41 1 0.01 0.01 0.10 -0.05 0.08 0.19 -0.08 -0.01 0.05 42 1 -0.12 0.24 -0.08 0.04 -0.02 0.01 0.15 -0.15 0.07 43 1 0.08 0.30 0.02 0.04 -0.02 0.03 -0.01 -0.19 0.03 16 17 18 A A A Frequencies -- 193.0330 226.3380 252.7096 Red. masses -- 7.5708 7.4210 6.9154 Frc consts -- 0.1662 0.2240 0.2602 IR Inten -- 0.8494 7.7363 0.7224 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.04 -0.01 0.00 -0.10 0.14 0.00 -0.05 0.10 2 9 0.01 -0.08 0.12 0.12 -0.07 0.02 -0.09 -0.02 0.10 3 9 -0.01 0.12 0.02 0.02 0.11 -0.04 0.05 -0.01 0.03 4 8 0.02 0.01 -0.06 -0.01 -0.05 -0.13 -0.11 0.01 0.10 5 1 0.02 0.02 -0.11 0.00 -0.08 0.06 -0.13 0.09 -0.00 6 7 0.02 -0.01 -0.06 -0.02 0.00 0.04 0.07 -0.01 0.08 7 7 0.00 -0.02 -0.05 0.01 0.00 0.04 -0.12 0.06 -0.08 8 7 0.00 -0.02 -0.05 0.02 0.01 0.04 -0.22 0.10 -0.04 9 7 -0.18 -0.03 -0.05 0.05 0.03 -0.10 0.07 0.00 0.01 10 7 0.15 0.04 0.06 0.03 0.10 -0.14 0.00 0.00 -0.09 11 6 0.01 -0.01 -0.05 -0.01 0.00 0.04 0.06 -0.02 -0.01 12 6 0.02 -0.02 -0.06 -0.01 0.00 0.04 -0.12 0.07 0.05 13 6 0.04 -0.02 -0.03 -0.03 -0.00 0.01 -0.08 0.05 -0.00 14 6 0.04 0.00 -0.01 -0.02 -0.05 -0.03 -0.05 0.01 0.03 15 6 0.09 0.06 -0.00 -0.08 0.06 0.09 0.15 -0.01 -0.09 16 6 0.12 0.03 0.01 -0.16 0.07 0.15 0.33 -0.03 -0.18 17 6 0.06 -0.01 0.03 -0.04 0.02 0.07 0.11 -0.02 -0.05 18 6 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.04 -0.01 0.06 19 6 0.02 0.02 -0.00 -0.00 0.03 -0.01 0.02 -0.01 0.02 20 6 0.05 0.07 0.01 -0.03 0.07 0.04 0.11 -0.01 -0.04 21 6 -0.11 -0.04 -0.04 0.02 -0.12 -0.03 -0.07 -0.00 0.02 22 6 -0.24 -0.04 -0.07 0.04 -0.10 -0.03 0.04 -0.04 0.02 23 6 0.27 0.02 0.08 -0.07 0.08 0.10 -0.06 0.01 0.07 24 6 0.15 0.02 0.04 -0.01 0.13 -0.05 -0.00 0.03 0.01 25 6 0.18 0.03 0.05 0.01 0.16 -0.09 -0.02 0.05 -0.03 26 6 0.09 0.02 0.04 0.05 0.04 -0.19 -0.01 0.00 -0.08 27 6 -0.12 -0.01 -0.00 0.04 -0.13 -0.15 0.02 -0.05 -0.07 28 6 -0.20 -0.02 -0.01 0.01 -0.15 -0.04 0.04 -0.05 -0.05 29 6 -0.10 -0.01 0.01 -0.01 -0.03 0.07 0.01 -0.00 -0.01 30 6 0.10 0.02 0.05 -0.01 0.14 0.01 -0.02 0.04 -0.03 31 6 -0.11 -0.01 0.01 0.02 -0.15 -0.05 0.04 -0.06 -0.06 32 1 0.00 -0.00 -0.05 -0.01 -0.00 0.04 0.19 -0.08 -0.02 33 1 0.02 -0.02 -0.07 -0.02 0.01 0.05 -0.19 0.11 0.11 34 1 0.16 0.03 0.01 -0.19 0.07 0.19 0.42 -0.03 -0.22 35 1 -0.06 -0.02 0.06 0.09 -0.00 -0.07 -0.19 -0.00 0.17 36 1 -0.12 -0.04 -0.02 0.03 -0.12 -0.01 -0.14 -0.01 0.05 37 1 0.52 0.05 0.15 -0.13 0.14 0.17 -0.12 0.04 0.09 38 1 0.13 0.02 0.05 0.09 0.07 -0.31 0.00 0.01 -0.13 39 1 -0.19 -0.03 -0.02 0.06 -0.22 -0.22 0.04 -0.06 -0.08 40 1 -0.15 -0.02 -0.00 -0.03 -0.05 0.21 0.01 -0.01 0.05 41 1 0.16 0.03 0.07 -0.02 0.22 0.08 -0.03 0.05 -0.02 42 1 0.05 -0.02 -0.04 -0.08 0.01 0.02 -0.11 0.06 0.01 43 1 0.06 -0.02 -0.05 -0.03 0.02 0.04 0.01 0.05 -0.08 19 20 21 A A A Frequencies -- 276.6324 282.1893 291.3466 Red. masses -- 9.6521 5.9379 6.6551 Frc consts -- 0.4352 0.2786 0.3328 IR Inten -- 0.6391 2.8737 1.8694 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.16 -0.14 -0.04 0.04 -0.06 0.05 -0.02 2 9 -0.09 0.18 -0.15 -0.02 0.03 -0.05 -0.00 0.04 0.00 3 9 -0.07 0.07 -0.12 -0.02 -0.04 -0.01 -0.02 0.13 -0.06 4 8 0.16 0.03 0.35 -0.10 0.05 0.12 0.32 -0.10 -0.05 5 1 0.17 -0.03 0.31 -0.13 0.17 0.01 0.37 -0.37 -0.13 6 7 0.02 0.02 -0.08 -0.04 -0.01 -0.01 0.08 0.03 -0.02 7 7 -0.01 -0.06 0.06 0.08 0.02 -0.05 -0.15 -0.07 0.12 8 7 0.01 -0.11 0.00 0.12 0.04 -0.01 -0.21 -0.13 0.02 9 7 -0.15 -0.00 0.05 0.02 -0.00 0.01 0.11 0.04 0.05 10 7 0.12 -0.05 -0.13 -0.11 -0.02 -0.07 -0.08 -0.02 -0.03 11 6 -0.01 0.03 0.01 -0.02 -0.01 -0.05 0.03 0.04 0.09 12 6 0.04 -0.08 -0.09 0.06 0.03 0.01 -0.10 -0.09 -0.05 13 6 0.08 -0.02 0.01 0.05 0.01 -0.01 -0.03 -0.01 0.03 14 6 0.08 0.06 0.12 0.02 0.03 0.02 0.01 -0.05 0.02 15 6 -0.00 -0.03 -0.00 -0.02 -0.01 -0.00 0.02 -0.00 0.02 16 6 -0.02 -0.02 -0.04 -0.03 -0.01 -0.00 0.01 0.02 0.01 17 6 -0.02 0.01 -0.06 -0.02 -0.01 -0.01 0.01 0.02 0.00 18 6 -0.02 0.01 -0.07 -0.00 -0.01 -0.02 0.01 0.02 -0.01 19 6 -0.05 -0.01 -0.05 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.02 -0.06 -0.02 -0.01 -0.02 0.01 0.02 0.01 21 6 0.07 0.08 0.12 0.11 0.02 0.06 -0.11 -0.04 -0.04 22 6 -0.05 0.02 0.07 -0.03 -0.01 0.01 0.01 0.03 0.02 23 6 -0.10 -0.00 0.11 0.30 0.03 0.12 0.12 0.02 0.02 24 6 -0.09 -0.00 0.05 0.11 0.02 0.04 0.10 0.02 0.03 25 6 0.07 -0.01 0.02 -0.09 0.00 -0.02 -0.05 -0.02 -0.00 26 6 0.12 -0.04 -0.01 -0.16 -0.03 -0.06 -0.12 -0.03 -0.02 27 6 0.01 -0.05 -0.06 0.01 -0.02 -0.03 -0.00 -0.00 0.00 28 6 -0.09 -0.06 -0.15 0.19 -0.00 0.00 0.12 0.02 0.01 29 6 0.02 -0.01 -0.09 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 30 6 0.13 0.00 -0.05 -0.16 -0.01 -0.05 -0.11 -0.03 -0.03 31 6 -0.07 -0.06 -0.17 0.17 -0.01 -0.01 0.12 0.02 0.01 32 1 -0.04 0.10 0.04 -0.08 -0.04 -0.07 0.13 0.13 0.15 33 1 0.07 -0.12 -0.16 0.09 0.05 0.04 -0.14 -0.14 -0.15 34 1 -0.05 -0.02 -0.01 -0.04 -0.01 -0.00 0.00 0.02 0.00 35 1 -0.02 -0.01 -0.08 0.02 -0.01 -0.03 0.00 0.01 -0.00 36 1 0.05 0.07 0.16 0.25 0.02 0.14 -0.18 -0.03 -0.13 37 1 -0.11 0.02 0.14 0.50 0.06 0.18 0.14 0.02 0.01 38 1 0.20 -0.02 -0.03 -0.29 -0.04 -0.10 -0.20 -0.04 -0.03 39 1 -0.01 -0.01 -0.03 0.01 -0.02 -0.03 -0.01 0.01 0.01 40 1 0.02 -0.02 -0.06 -0.01 -0.01 0.01 -0.02 -0.00 -0.03 41 1 0.19 -0.04 -0.07 -0.25 -0.02 -0.07 -0.17 -0.05 -0.05 42 1 0.15 -0.01 -0.10 0.04 0.00 0.03 -0.03 0.02 -0.13 43 1 0.08 0.01 0.04 0.04 -0.01 -0.02 0.01 0.07 0.06 22 23 24 A A A Frequencies -- 316.8744 341.1930 354.4051 Red. masses -- 9.9880 7.7930 4.7597 Frc consts -- 0.5909 0.5345 0.3522 IR Inten -- 1.7152 6.5650 7.3541 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.20 -0.18 0.01 0.05 -0.07 -0.02 0.02 0.01 2 9 -0.03 0.07 -0.05 -0.04 0.15 -0.07 -0.03 -0.01 -0.01 3 9 -0.02 -0.01 -0.03 -0.05 0.29 -0.12 0.01 -0.11 0.01 4 8 0.04 0.08 0.29 -0.09 -0.25 0.05 0.03 0.07 -0.22 5 1 0.03 0.11 0.04 -0.11 -0.17 0.07 0.02 0.09 -0.18 6 7 0.05 0.02 0.02 -0.02 -0.03 0.10 0.04 0.01 0.07 7 7 -0.10 -0.02 0.08 -0.00 0.09 -0.08 -0.10 0.00 0.06 8 7 -0.12 -0.05 0.02 -0.03 0.15 -0.02 -0.14 -0.01 0.02 9 7 0.02 -0.12 -0.18 -0.06 0.03 -0.02 -0.12 0.01 -0.01 10 7 -0.04 0.12 0.16 0.01 0.00 0.03 0.03 -0.01 -0.01 11 6 0.02 0.03 0.07 0.02 -0.04 -0.02 0.03 0.01 0.08 12 6 -0.06 -0.03 -0.00 -0.05 0.11 0.11 -0.10 -0.00 0.05 13 6 0.02 0.02 0.02 -0.03 -0.10 0.01 0.03 -0.02 0.02 14 6 0.05 0.09 0.05 0.02 -0.25 0.03 0.07 0.03 0.00 15 6 -0.00 -0.00 0.00 0.04 -0.08 0.07 -0.01 0.02 -0.01 16 6 -0.01 -0.03 0.01 0.01 -0.06 0.03 0.02 0.01 -0.04 17 6 -0.00 -0.01 -0.00 0.03 -0.04 0.02 -0.00 -0.00 -0.04 18 6 0.01 -0.01 -0.01 0.05 -0.06 0.03 0.00 0.00 -0.05 19 6 -0.01 0.01 -0.02 0.01 -0.12 0.06 -0.04 0.01 -0.02 20 6 -0.02 -0.01 -0.02 0.04 -0.06 0.06 -0.05 -0.00 -0.02 21 6 0.11 0.06 0.02 0.18 -0.10 -0.00 0.33 -0.01 0.10 22 6 0.05 -0.14 -0.15 -0.01 0.02 0.00 -0.00 0.01 0.02 23 6 0.07 -0.06 -0.13 0.04 0.02 -0.05 0.08 0.02 0.03 24 6 0.02 -0.03 -0.12 -0.03 0.00 -0.03 -0.06 0.00 0.00 25 6 0.01 0.14 -0.11 -0.00 -0.02 -0.00 -0.02 -0.01 0.01 26 6 0.01 0.16 -0.10 0.01 -0.01 0.02 0.02 -0.01 0.01 27 6 0.01 0.04 -0.03 0.00 0.01 0.01 0.02 -0.00 0.01 28 6 -0.04 0.00 0.15 -0.02 0.01 0.01 -0.03 -0.01 -0.02 29 6 -0.04 0.03 0.15 0.01 -0.00 -0.00 0.01 0.00 -0.01 30 6 -0.02 0.14 0.08 0.02 -0.02 0.01 0.03 -0.00 0.00 31 6 -0.05 -0.03 0.20 -0.03 0.02 0.01 -0.04 -0.01 -0.03 32 1 0.08 0.07 0.10 0.07 -0.14 -0.06 0.10 0.02 0.10 33 1 -0.09 -0.06 -0.04 -0.09 0.18 0.22 -0.15 0.00 0.04 34 1 -0.01 -0.03 0.02 0.00 -0.06 0.05 0.04 0.01 -0.07 35 1 0.01 -0.04 -0.03 0.07 -0.05 0.02 0.03 -0.01 -0.08 36 1 0.15 0.04 0.19 0.43 -0.07 -0.12 0.70 0.00 0.17 37 1 0.11 -0.05 -0.10 0.11 0.01 -0.06 0.21 0.02 0.06 38 1 0.01 0.16 -0.13 0.02 -0.01 0.04 0.04 -0.01 0.01 39 1 0.05 -0.09 -0.14 0.01 0.02 0.02 0.03 0.01 0.02 40 1 -0.04 0.02 0.19 0.02 0.00 -0.02 0.03 0.00 -0.00 41 1 -0.06 0.28 0.18 0.04 -0.02 0.01 0.06 -0.01 0.00 42 1 0.09 0.01 -0.06 -0.18 -0.09 0.20 0.12 -0.05 0.05 43 1 0.01 0.02 0.02 0.09 -0.13 -0.12 0.01 -0.09 -0.04 25 26 27 A A A Frequencies -- 370.2648 398.8717 404.5386 Red. masses -- 8.2629 4.0209 2.9672 Frc consts -- 0.6674 0.3769 0.2861 IR Inten -- 1.2308 9.6957 0.0057 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 9 0.09 -0.03 -0.18 0.07 -0.11 0.09 0.00 -0.00 0.00 3 9 -0.09 0.05 0.19 -0.05 -0.08 -0.00 0.00 0.00 -0.00 4 8 0.00 0.01 -0.00 0.09 -0.09 0.15 -0.00 -0.01 0.01 5 1 -0.00 0.02 0.06 0.09 -0.14 -0.20 -0.00 -0.01 0.01 6 7 0.02 0.00 0.01 0.00 -0.02 0.05 -0.00 0.00 -0.00 7 7 -0.04 0.00 0.01 -0.01 0.05 -0.06 0.00 -0.00 0.00 8 7 -0.05 0.00 -0.00 -0.03 0.08 -0.02 0.00 -0.00 0.00 9 7 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.01 0.01 0.02 -0.03 -0.02 -0.00 0.00 0.00 12 6 -0.02 0.00 0.01 -0.03 0.06 0.05 0.00 -0.00 -0.00 13 6 0.01 0.00 0.00 0.05 -0.16 0.04 -0.01 0.01 -0.00 14 6 0.02 -0.00 0.00 0.02 -0.05 0.00 -0.00 -0.00 -0.00 15 6 0.11 0.03 -0.09 0.03 0.00 -0.04 -0.00 -0.00 -0.00 16 6 -0.10 0.01 0.03 -0.07 0.12 -0.03 0.00 0.00 -0.00 17 6 -0.25 -0.03 0.08 -0.05 0.15 -0.02 0.00 0.00 -0.00 18 6 -0.30 -0.02 0.20 -0.05 0.15 -0.10 -0.00 0.00 -0.00 19 6 0.32 -0.08 -0.21 -0.04 0.10 -0.04 0.00 0.00 0.00 20 6 0.31 -0.00 -0.15 -0.01 0.01 -0.08 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 0.01 0.00 -0.00 0.01 0.00 0.00 23 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.00 24 6 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 25 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 26 6 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.20 -0.02 -0.04 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.20 0.02 0.04 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.20 -0.02 -0.04 30 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.21 0.03 0.04 31 6 -0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 32 1 0.02 0.01 0.02 0.05 -0.09 -0.05 -0.00 0.00 0.00 33 1 -0.03 0.00 0.01 -0.06 0.10 0.12 0.01 -0.00 -0.01 34 1 -0.10 0.01 0.09 -0.16 0.12 -0.11 0.00 0.00 -0.01 35 1 -0.47 0.06 0.37 -0.00 0.18 -0.11 -0.00 0.01 0.00 36 1 0.09 -0.00 0.02 0.00 -0.02 -0.04 0.00 -0.00 -0.00 37 1 0.03 0.01 0.01 0.00 0.01 -0.00 0.04 -0.00 0.01 38 1 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.46 -0.06 -0.10 39 1 0.01 0.01 0.01 0.01 0.01 0.01 0.42 0.05 0.09 40 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.45 -0.05 -0.09 41 1 0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.43 0.05 0.09 42 1 -0.00 0.01 -0.01 0.26 -0.28 0.36 -0.03 0.02 -0.02 43 1 0.03 0.01 -0.00 -0.08 -0.49 -0.18 0.00 0.03 0.01 28 29 30 A A A Frequencies -- 410.8422 448.1436 449.7585 Red. masses -- 2.5951 4.6891 8.7152 Frc consts -- 0.2581 0.5548 1.0387 IR Inten -- 1.1599 4.0465 85.7817 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.02 -0.05 0.06 0.01 -0.03 0.04 2 9 0.03 -0.08 0.06 -0.03 -0.04 -0.04 0.18 0.23 0.19 3 9 0.01 -0.01 -0.00 0.04 0.01 0.06 -0.22 -0.12 -0.20 4 8 -0.03 -0.10 0.08 -0.02 0.01 0.05 -0.08 0.01 -0.04 5 1 -0.03 -0.10 -0.03 -0.02 0.03 0.58 -0.11 0.17 -0.36 6 7 -0.01 0.02 -0.02 0.01 0.01 0.03 0.01 0.01 0.00 7 7 0.02 -0.03 0.05 -0.04 0.00 0.03 -0.03 -0.01 0.02 8 7 0.03 -0.05 0.02 -0.03 -0.00 0.01 -0.02 -0.01 0.00 9 7 -0.02 0.01 -0.01 -0.03 0.09 -0.16 0.00 0.05 -0.06 10 7 0.01 0.00 0.01 -0.07 -0.02 0.05 -0.02 -0.01 0.01 11 6 -0.02 0.02 0.02 0.01 0.01 0.03 0.00 0.01 0.02 12 6 0.03 -0.04 -0.02 -0.03 -0.00 0.02 -0.02 -0.01 -0.00 13 6 -0.10 0.14 -0.05 0.01 0.02 -0.02 0.03 0.05 -0.01 14 6 -0.04 -0.09 -0.01 0.04 0.00 -0.04 0.04 -0.00 -0.03 15 6 -0.02 -0.02 -0.01 0.03 0.03 -0.05 0.06 -0.10 0.00 16 6 0.02 0.06 -0.07 -0.04 0.02 -0.00 0.03 -0.16 0.13 17 6 -0.01 0.08 -0.03 -0.01 -0.02 -0.05 0.11 0.05 0.27 18 6 -0.03 0.09 -0.02 0.04 -0.01 -0.03 -0.02 0.01 0.08 19 6 0.02 0.02 -0.00 -0.06 -0.01 0.06 0.04 0.16 -0.12 20 6 0.01 -0.01 -0.01 0.02 0.03 0.03 -0.05 -0.12 -0.24 21 6 0.10 -0.04 0.01 0.07 0.01 -0.09 0.00 -0.01 -0.04 22 6 0.01 0.00 0.00 -0.03 0.00 -0.12 -0.01 -0.01 -0.05 23 6 0.03 0.01 -0.01 -0.10 0.12 -0.02 -0.04 0.07 -0.01 24 6 -0.03 0.01 -0.01 0.06 0.13 -0.08 0.01 0.07 -0.03 25 6 -0.02 -0.01 -0.00 0.17 -0.10 0.02 0.05 -0.05 0.02 26 6 0.02 -0.00 0.01 -0.00 -0.09 0.05 -0.00 -0.05 0.03 27 6 0.00 0.00 0.00 -0.10 -0.01 0.02 -0.03 -0.00 0.02 28 6 -0.02 0.00 -0.00 0.05 0.03 0.03 0.01 0.01 0.01 29 6 0.03 -0.00 0.00 -0.07 -0.08 -0.06 -0.02 -0.03 -0.03 30 6 -0.00 -0.01 -0.00 0.02 -0.14 -0.01 0.01 -0.07 0.00 31 6 -0.03 0.00 -0.00 0.13 0.12 0.04 0.04 0.06 0.00 32 1 -0.05 0.06 0.04 0.03 0.01 0.04 0.01 0.02 0.02 33 1 0.06 -0.07 -0.07 -0.06 -0.00 0.02 -0.04 -0.02 -0.02 34 1 -0.01 0.06 -0.12 -0.07 0.02 0.11 -0.04 -0.15 -0.01 35 1 -0.03 0.14 0.01 0.07 0.03 -0.03 -0.16 -0.26 0.02 36 1 0.25 -0.03 -0.00 0.12 0.01 -0.06 -0.02 -0.01 -0.05 37 1 0.07 0.02 0.00 -0.17 0.21 0.09 -0.08 0.11 0.04 38 1 0.05 -0.00 0.02 -0.11 -0.12 0.13 -0.04 -0.06 0.07 39 1 0.01 0.01 0.01 -0.24 0.00 0.02 -0.08 0.01 0.03 40 1 0.06 0.00 0.00 -0.19 -0.08 -0.19 -0.05 -0.03 -0.08 41 1 0.01 -0.01 -0.00 -0.07 -0.19 -0.05 -0.01 -0.09 -0.02 42 1 -0.43 0.29 -0.37 -0.02 0.03 -0.06 -0.09 0.11 -0.14 43 1 0.11 0.53 0.17 0.04 0.06 0.01 0.13 0.19 0.05 31 32 33 A A A Frequencies -- 456.0236 479.1603 482.1962 Red. masses -- 5.6925 1.8315 2.1177 Frc consts -- 0.6975 0.2478 0.2901 IR Inten -- 0.4530 20.3077 12.4661 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.05 -0.04 -0.01 0.02 -0.01 -0.01 -0.00 -0.00 2 9 0.00 -0.00 0.02 0.02 0.01 0.02 0.00 0.02 0.03 3 9 -0.01 -0.02 -0.02 -0.03 -0.02 0.01 0.00 -0.03 -0.02 4 8 0.00 -0.03 -0.03 -0.02 -0.00 -0.04 0.04 -0.02 -0.01 5 1 0.01 -0.06 0.02 -0.00 -0.04 0.91 0.07 -0.16 0.85 6 7 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 7 7 0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.02 0.01 -0.00 8 7 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.01 0.00 9 7 -0.10 -0.08 0.09 -0.00 -0.03 0.03 0.01 0.01 -0.02 10 7 -0.09 0.00 -0.06 0.01 0.01 -0.01 0.01 0.01 0.02 11 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.02 0.00 -0.00 -0.01 0.00 0.00 0.02 0.01 0.01 13 6 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.03 -0.04 -0.00 14 6 -0.01 -0.03 0.05 0.02 -0.02 0.01 -0.03 -0.00 0.00 15 6 -0.05 -0.01 0.05 0.10 -0.02 -0.07 -0.12 0.03 0.07 16 6 0.04 0.02 -0.04 -0.05 0.00 0.03 0.09 -0.01 -0.04 17 6 0.01 0.03 -0.02 0.02 0.02 0.00 0.06 -0.00 -0.01 18 6 -0.05 0.04 -0.00 0.02 0.02 -0.04 -0.07 0.01 0.04 19 6 0.05 -0.01 -0.06 -0.11 0.01 0.06 0.11 0.02 -0.11 20 6 -0.03 -0.01 -0.01 0.09 -0.02 -0.08 -0.11 0.04 0.04 21 6 0.05 -0.02 0.09 -0.01 0.00 -0.00 0.01 0.00 -0.01 22 6 -0.12 -0.01 0.06 0.00 0.02 0.02 0.01 0.01 -0.01 23 6 -0.13 -0.11 -0.04 0.02 -0.05 0.01 0.02 0.01 -0.00 24 6 0.06 -0.09 0.08 0.00 -0.05 0.02 0.01 0.01 -0.02 25 6 0.26 0.12 0.06 -0.02 0.02 -0.00 -0.02 -0.01 -0.02 26 6 0.02 0.07 -0.04 -0.00 0.02 -0.01 -0.00 -0.00 -0.01 27 6 -0.16 -0.02 -0.07 0.01 0.00 -0.01 0.02 0.00 -0.00 28 6 0.09 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 29 6 -0.17 0.03 0.00 0.00 0.02 0.01 0.02 -0.01 -0.00 30 6 0.00 0.11 0.01 -0.01 0.03 -0.00 -0.00 -0.02 -0.01 31 6 0.27 -0.05 0.05 -0.01 -0.03 0.00 -0.03 0.01 0.01 32 1 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 33 1 0.03 0.00 -0.00 -0.03 0.00 -0.00 0.02 0.01 0.02 34 1 0.06 0.02 -0.09 -0.19 0.01 0.16 0.16 -0.01 0.01 35 1 -0.11 0.05 0.05 0.04 -0.00 -0.06 -0.22 -0.02 0.13 36 1 0.18 -0.01 0.09 -0.04 0.00 -0.04 0.02 0.00 -0.02 37 1 -0.18 -0.18 -0.15 0.05 -0.08 -0.03 0.04 0.02 0.01 38 1 -0.13 0.06 -0.14 0.01 0.03 -0.04 0.01 -0.01 0.01 39 1 -0.39 -0.07 -0.13 0.02 -0.00 -0.02 0.04 0.00 -0.00 40 1 -0.42 -0.01 0.02 0.01 0.01 0.03 0.04 -0.00 -0.01 41 1 -0.18 0.11 -0.01 -0.00 0.04 0.01 0.01 -0.01 -0.00 42 1 -0.04 0.01 -0.00 -0.05 0.04 -0.05 0.02 -0.08 0.08 43 1 0.02 0.02 0.00 0.08 0.08 0.02 -0.10 -0.13 -0.03 34 35 36 A A A Frequencies -- 538.6181 541.5237 553.9997 Red. masses -- 5.8954 7.8533 6.5587 Frc consts -- 1.0077 1.3569 1.1860 IR Inten -- 230.1108 19.2937 6.8144 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 -0.05 -0.03 0.17 0.13 -0.08 -0.03 -0.01 2 9 -0.04 0.05 -0.04 -0.02 0.03 -0.02 0.02 0.01 0.02 3 9 0.05 -0.05 0.10 0.02 -0.03 0.05 0.00 0.02 0.00 4 8 0.06 -0.10 0.07 0.02 -0.05 0.04 0.05 0.01 -0.01 5 1 0.09 -0.26 -0.15 0.03 -0.10 -0.32 0.08 -0.16 -0.03 6 7 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 7 7 0.03 0.00 -0.00 0.01 0.00 0.00 0.03 0.00 -0.00 8 7 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.02 0.00 0.01 0.02 -0.07 0.02 -0.16 -0.01 -0.03 10 7 0.03 -0.04 -0.10 -0.06 0.11 0.24 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.03 0.00 0.01 0.01 0.00 0.00 0.03 0.00 0.00 13 6 -0.13 -0.03 -0.03 -0.05 -0.01 -0.01 -0.13 -0.03 -0.02 14 6 -0.10 -0.03 -0.05 -0.04 -0.02 -0.02 -0.11 0.04 -0.05 15 6 -0.01 0.16 -0.08 -0.00 0.08 -0.03 -0.02 -0.01 -0.03 16 6 0.02 -0.06 0.09 0.01 -0.02 0.05 0.02 -0.04 -0.02 17 6 0.09 -0.14 0.02 0.04 -0.07 0.01 -0.02 -0.01 0.04 18 6 0.03 -0.15 0.04 0.01 -0.07 0.01 0.03 -0.02 0.03 19 6 -0.13 0.27 -0.06 -0.07 0.13 -0.03 -0.02 0.02 0.04 20 6 0.05 0.20 -0.15 0.03 0.10 -0.08 0.06 -0.01 -0.03 21 6 0.05 -0.07 -0.01 0.02 -0.05 -0.00 0.01 0.06 -0.00 22 6 -0.06 -0.03 -0.02 -0.04 -0.03 0.01 0.43 0.06 0.10 23 6 -0.01 0.03 -0.04 -0.01 -0.13 0.06 0.10 0.00 0.03 24 6 -0.01 0.03 0.04 0.02 -0.12 -0.07 -0.17 -0.02 -0.04 25 6 -0.02 0.03 0.09 0.05 -0.06 -0.21 -0.02 -0.01 -0.01 26 6 -0.02 -0.01 0.09 0.04 0.03 -0.21 0.11 0.01 0.02 27 6 -0.01 -0.02 0.08 0.03 0.05 -0.20 -0.10 -0.01 -0.03 28 6 0.01 -0.01 -0.03 -0.02 0.03 0.07 -0.13 -0.02 -0.03 29 6 -0.01 0.06 0.05 0.04 -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 0.01 -0.02 -0.10 -0.05 0.01 0.24 0.27 0.04 0.06 32 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 33 1 0.07 0.01 0.01 0.03 0.00 0.00 0.06 0.00 0.01 34 1 0.06 -0.06 0.31 0.04 -0.02 0.14 0.03 -0.04 -0.01 35 1 -0.09 -0.39 -0.03 -0.05 -0.20 -0.02 0.11 -0.03 -0.03 36 1 0.32 -0.06 0.04 0.16 -0.04 0.04 -0.33 0.05 -0.08 37 1 0.04 0.03 -0.03 0.01 -0.17 0.01 0.27 0.02 0.07 38 1 -0.02 -0.00 0.05 0.03 0.02 -0.14 0.28 0.03 0.06 39 1 -0.03 0.04 0.13 0.07 -0.09 -0.31 -0.00 -0.00 -0.01 40 1 -0.03 0.04 0.12 0.06 -0.08 -0.29 0.02 -0.00 -0.01 41 1 -0.02 0.03 0.04 0.03 -0.05 -0.11 0.27 0.03 0.05 42 1 -0.14 -0.04 0.03 -0.07 -0.01 0.00 -0.03 -0.08 0.09 43 1 -0.18 -0.05 -0.01 -0.06 -0.00 -0.00 -0.27 -0.14 -0.02 37 38 39 A A A Frequencies -- 563.3181 571.3902 575.2330 Red. masses -- 4.0462 7.0327 3.5393 Frc consts -- 0.7565 1.3528 0.6900 IR Inten -- 25.7052 2.9698 21.3913 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 0.01 -0.00 0.05 -0.00 0.01 0.02 -0.00 2 9 -0.02 -0.01 0.06 -0.01 0.00 0.00 -0.03 -0.01 -0.00 3 9 -0.05 0.05 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.00 4 8 0.07 0.06 -0.04 -0.01 0.00 -0.00 -0.04 -0.01 0.01 5 1 0.11 -0.14 -0.19 -0.01 0.03 -0.02 -0.06 0.12 -0.06 6 7 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.01 7 7 0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.01 0.04 0.01 0.02 -0.04 0.00 0.08 0.00 0.00 10 7 0.01 0.01 0.03 -0.01 -0.14 0.06 -0.07 0.00 -0.03 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.01 12 6 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 13 6 -0.13 -0.03 -0.00 0.02 0.01 0.01 0.10 0.02 0.01 14 6 -0.11 0.06 0.01 0.02 -0.00 0.02 0.08 -0.02 0.02 15 6 -0.09 -0.06 0.04 -0.01 0.00 0.02 -0.01 0.01 0.04 16 6 -0.08 -0.01 -0.01 -0.02 0.02 0.01 -0.06 0.03 0.04 17 6 0.22 0.01 -0.15 0.05 -0.00 -0.04 0.15 -0.01 -0.12 18 6 -0.01 0.04 0.06 -0.02 0.00 -0.00 -0.04 0.01 0.01 19 6 -0.02 -0.06 0.10 -0.01 -0.01 -0.01 0.01 0.00 -0.03 20 6 0.19 -0.10 -0.08 0.01 -0.00 -0.01 -0.01 0.01 0.00 21 6 0.04 0.10 0.06 -0.01 -0.03 0.01 -0.02 -0.04 -0.02 22 6 -0.07 0.05 -0.00 -0.01 -0.04 0.00 -0.11 -0.04 -0.03 23 6 -0.02 0.02 -0.01 0.00 -0.04 0.02 0.01 0.01 0.01 24 6 0.02 0.02 -0.01 -0.00 -0.03 0.00 0.01 0.00 0.00 25 6 0.02 -0.01 -0.01 -0.03 0.12 -0.06 -0.15 -0.03 -0.01 26 6 -0.01 -0.01 -0.02 0.00 0.12 -0.03 0.04 -0.01 0.02 27 6 0.02 0.01 -0.02 -0.01 -0.21 0.12 -0.02 0.02 -0.01 28 6 0.03 0.01 0.01 -0.03 -0.17 0.06 -0.19 -0.00 -0.05 29 6 0.02 -0.01 -0.01 0.01 -0.25 0.04 -0.03 0.03 -0.00 30 6 -0.01 -0.02 -0.01 0.02 0.10 -0.07 0.05 -0.00 0.03 31 6 -0.05 0.00 0.01 0.02 0.52 -0.17 0.22 -0.04 0.06 32 1 -0.04 -0.01 -0.02 0.00 0.00 -0.00 0.02 0.00 0.01 33 1 0.10 0.00 0.00 -0.01 -0.00 -0.00 -0.06 -0.00 -0.01 34 1 -0.39 -0.01 0.08 -0.08 0.02 0.04 -0.21 0.03 0.11 35 1 -0.34 0.10 0.34 -0.11 0.01 0.06 -0.31 0.02 0.21 36 1 0.26 0.11 0.12 -0.02 -0.03 0.04 0.03 -0.04 -0.01 37 1 -0.03 0.05 0.03 0.00 -0.07 -0.03 -0.07 0.00 -0.02 38 1 -0.06 -0.02 -0.02 0.10 0.16 -0.21 0.38 0.03 0.12 39 1 -0.02 -0.01 -0.04 0.10 -0.36 0.01 0.30 0.09 0.08 40 1 -0.02 -0.01 -0.04 0.04 -0.28 0.23 0.28 0.07 0.04 41 1 -0.06 -0.02 -0.02 0.03 0.26 0.07 0.38 0.01 0.08 42 1 0.02 -0.10 0.13 0.01 0.01 -0.01 0.04 0.05 -0.06 43 1 -0.30 -0.19 -0.03 0.04 0.02 0.01 0.18 0.09 0.01 40 41 42 A A A Frequencies -- 581.7010 597.4892 630.7105 Red. masses -- 3.7135 7.4224 8.5792 Frc consts -- 0.7404 1.5612 2.0108 IR Inten -- 10.6841 41.9754 151.0821 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 0.00 0.01 -0.10 -0.08 0.01 -0.21 -0.01 2 9 -0.04 -0.02 -0.01 -0.02 0.09 -0.02 -0.05 -0.10 -0.07 3 9 -0.00 -0.01 0.01 0.03 -0.09 0.07 0.00 0.02 -0.02 4 8 -0.05 -0.02 0.03 -0.03 -0.06 -0.05 -0.03 -0.11 -0.05 5 1 -0.08 0.16 -0.16 -0.04 -0.00 -0.13 -0.06 -0.01 -0.06 6 7 0.02 0.01 0.02 -0.01 -0.01 -0.04 0.04 -0.00 0.01 7 7 -0.05 0.00 0.01 0.04 -0.01 -0.03 -0.07 0.00 -0.02 8 7 0.01 -0.00 -0.00 -0.03 0.00 0.00 0.07 0.00 0.01 9 7 -0.08 -0.06 -0.05 -0.06 0.18 0.06 -0.07 0.14 0.21 10 7 0.04 0.00 -0.02 -0.01 0.02 0.07 -0.01 0.02 0.06 11 6 0.01 0.01 0.02 -0.00 -0.01 -0.04 0.02 -0.00 -0.00 12 6 -0.05 -0.00 0.01 0.04 0.01 -0.03 -0.07 0.01 -0.01 13 6 0.10 0.02 -0.01 0.04 0.02 0.09 0.11 -0.00 0.03 14 6 0.09 -0.02 -0.03 0.02 -0.06 0.21 0.07 -0.09 -0.00 15 6 -0.02 0.01 0.04 0.04 0.08 0.18 0.06 -0.02 -0.11 16 6 -0.09 0.02 0.05 0.08 0.15 0.11 -0.08 -0.08 -0.01 17 6 0.19 -0.03 -0.15 0.05 0.00 -0.02 0.01 -0.05 -0.05 18 6 -0.04 0.00 0.04 -0.13 -0.05 -0.20 0.07 0.02 0.15 19 6 0.03 0.04 -0.03 -0.15 -0.15 -0.12 0.10 0.29 0.00 20 6 -0.03 0.03 0.00 0.07 0.05 -0.08 -0.14 0.06 0.04 21 6 -0.02 -0.05 -0.07 -0.09 -0.09 0.18 -0.03 0.17 -0.01 22 6 0.22 -0.04 0.02 0.07 0.01 0.19 -0.03 0.35 0.14 23 6 0.01 -0.02 0.02 0.02 0.13 -0.07 0.02 -0.04 -0.05 24 6 -0.04 -0.02 -0.00 -0.02 0.11 -0.03 -0.00 -0.03 0.05 25 6 0.09 0.01 0.04 0.03 -0.03 -0.03 0.01 0.02 -0.04 26 6 -0.01 -0.00 0.03 0.02 -0.04 -0.07 0.01 0.03 -0.07 27 6 -0.01 0.01 0.02 0.01 0.01 -0.08 0.01 -0.02 -0.06 28 6 0.11 0.02 0.02 0.02 0.02 0.01 0.00 -0.02 0.01 29 6 -0.00 0.02 0.01 0.01 -0.02 -0.03 0.01 -0.05 -0.04 30 6 -0.02 0.01 0.01 0.01 -0.05 -0.02 0.01 0.02 -0.07 31 6 -0.10 -0.05 -0.03 -0.03 0.05 0.04 -0.02 0.04 0.04 32 1 0.03 0.01 0.02 -0.02 -0.00 -0.04 0.03 -0.00 -0.00 33 1 -0.10 0.00 0.01 0.08 -0.01 -0.05 -0.21 0.01 -0.03 34 1 -0.27 0.03 0.15 0.08 0.16 0.15 -0.14 -0.08 0.04 35 1 -0.38 -0.01 0.28 -0.19 -0.12 -0.20 0.01 -0.01 0.16 36 1 -0.33 -0.06 -0.13 -0.34 -0.10 0.08 0.06 0.21 -0.32 37 1 0.07 -0.05 -0.01 -0.03 0.22 0.05 -0.04 0.02 0.03 38 1 -0.23 -0.03 -0.02 -0.02 -0.05 -0.05 0.02 0.04 -0.12 39 1 -0.23 -0.00 -0.01 -0.02 -0.02 -0.11 0.03 -0.08 -0.11 40 1 -0.20 -0.00 -0.02 -0.02 -0.02 -0.10 0.01 -0.05 -0.04 41 1 -0.22 -0.03 -0.04 -0.02 -0.06 -0.03 -0.00 0.05 -0.04 42 1 0.04 0.05 -0.08 -0.07 0.07 -0.01 -0.07 0.07 -0.08 43 1 0.18 0.09 0.01 0.22 0.15 0.07 0.27 0.17 0.07 43 44 45 A A A Frequencies -- 650.6279 660.6496 662.8506 Red. masses -- 6.8452 3.9391 3.3593 Frc consts -- 1.7073 1.0130 0.8696 IR Inten -- 418.2658 40.1899 0.9526 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.05 -0.06 0.00 0.00 0.00 -0.00 0.01 0.00 2 9 -0.06 -0.13 -0.08 0.02 0.03 0.03 0.00 0.00 0.00 3 9 -0.06 0.03 -0.08 0.01 0.00 0.01 -0.00 0.00 0.01 4 8 -0.01 0.06 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 5 1 -0.02 0.09 0.29 0.03 -0.08 0.02 0.01 -0.03 -0.04 6 7 0.00 -0.01 -0.03 0.12 -0.01 -0.02 0.06 -0.00 0.01 7 7 0.02 -0.01 -0.02 -0.16 -0.01 -0.06 -0.08 0.00 -0.02 8 7 -0.03 0.00 0.01 0.26 0.00 0.07 0.13 -0.00 0.03 9 7 0.02 0.04 0.00 0.11 0.00 0.02 -0.16 -0.03 -0.03 10 7 -0.01 -0.01 0.03 0.00 -0.01 0.00 -0.00 -0.01 0.00 11 6 -0.00 -0.01 -0.02 0.03 -0.01 -0.03 0.01 -0.00 -0.00 12 6 0.02 -0.00 -0.02 -0.18 0.01 -0.06 -0.09 0.00 -0.02 13 6 0.07 0.03 0.08 -0.02 0.01 0.06 -0.02 -0.00 -0.01 14 6 0.00 0.03 0.10 -0.06 0.02 -0.02 -0.02 0.00 -0.02 15 6 -0.08 -0.04 0.01 -0.02 0.01 0.00 -0.06 0.01 0.04 16 6 -0.00 -0.09 -0.08 0.01 0.01 0.00 0.02 -0.00 -0.01 17 6 -0.07 -0.02 -0.02 0.00 0.01 0.01 -0.02 -0.00 0.02 18 6 0.13 0.06 0.16 -0.02 -0.01 -0.03 0.01 -0.01 -0.01 19 6 0.06 0.27 0.12 -0.02 -0.07 -0.01 -0.02 0.00 0.01 20 6 0.07 -0.03 -0.06 0.01 -0.00 0.00 0.06 -0.00 -0.04 21 6 -0.04 -0.22 0.16 -0.02 0.00 -0.00 0.04 0.02 0.01 22 6 0.00 -0.22 0.11 -0.05 -0.01 -0.02 0.07 0.01 0.01 23 6 0.00 0.09 -0.03 0.01 -0.01 0.01 -0.01 -0.02 -0.00 24 6 -0.06 0.08 -0.02 -0.18 -0.02 -0.04 0.26 0.01 0.06 25 6 0.01 -0.04 0.01 0.01 -0.01 0.01 -0.01 -0.02 0.00 26 6 0.05 -0.13 -0.09 0.07 -0.04 -0.02 -0.06 -0.07 -0.06 27 6 0.02 0.01 -0.14 -0.02 0.00 -0.06 0.06 0.01 -0.05 28 6 0.01 0.03 -0.01 0.04 0.02 0.00 -0.06 0.01 -0.02 29 6 -0.03 0.07 0.05 -0.04 0.03 0.03 0.02 0.05 0.06 30 6 -0.01 -0.05 0.11 0.03 -0.01 0.07 -0.07 -0.02 0.06 31 6 -0.01 0.11 -0.02 -0.00 0.05 -0.02 -0.00 0.06 -0.02 32 1 -0.02 0.00 -0.02 0.01 -0.00 -0.03 -0.00 -0.00 -0.00 33 1 0.06 -0.02 -0.04 -0.57 -0.00 -0.15 -0.30 0.00 -0.05 34 1 0.00 -0.10 -0.09 0.01 0.01 0.00 0.08 -0.00 -0.04 35 1 0.20 0.12 0.15 -0.01 -0.02 -0.04 0.01 -0.01 -0.02 36 1 -0.16 -0.24 0.32 0.19 0.01 0.07 -0.15 0.01 -0.04 37 1 0.15 0.11 -0.00 0.48 0.02 0.10 -0.69 -0.08 -0.17 38 1 0.01 -0.14 -0.05 -0.07 -0.06 -0.03 0.12 -0.04 -0.01 39 1 -0.02 0.02 -0.13 -0.16 -0.01 -0.08 0.26 0.05 -0.01 40 1 -0.05 0.07 -0.01 -0.16 0.02 -0.01 0.21 0.08 0.09 41 1 -0.03 -0.09 0.08 -0.07 -0.03 0.04 0.07 -0.01 0.09 42 1 0.12 0.02 0.07 -0.02 -0.00 0.12 -0.02 -0.01 0.03 43 1 0.08 -0.02 0.02 -0.13 -0.00 0.13 -0.08 -0.01 0.04 46 47 48 A A A Frequencies -- 663.1238 690.0060 691.9116 Red. masses -- 6.7769 5.4537 3.7305 Frc consts -- 1.7558 1.5298 1.0522 IR Inten -- 43.9974 25.9861 21.3978 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.03 0.01 0.02 -0.03 -0.00 -0.00 0.01 2 9 0.02 0.04 0.03 0.03 0.02 0.04 -0.00 -0.00 -0.01 3 9 0.03 -0.01 0.02 0.03 0.01 -0.02 -0.00 -0.00 0.00 4 8 0.00 -0.02 0.00 0.03 0.05 0.01 -0.00 -0.01 -0.00 5 1 -0.00 -0.00 -0.10 0.06 -0.09 -0.03 -0.01 0.01 0.00 6 7 -0.07 0.01 0.02 0.06 -0.02 -0.04 0.26 0.00 0.06 7 7 0.08 0.01 0.04 0.04 -0.01 -0.04 0.22 0.01 0.04 8 7 -0.14 -0.00 -0.04 0.02 0.01 0.04 -0.07 -0.00 -0.02 9 7 0.03 -0.05 0.03 -0.07 0.02 -0.02 0.01 -0.00 0.00 10 7 0.01 -0.05 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 11 6 -0.01 0.01 0.02 -0.04 -0.01 -0.05 -0.27 0.00 -0.03 12 6 0.10 -0.00 0.04 -0.03 0.01 -0.04 -0.12 0.00 -0.00 13 6 -0.02 -0.02 -0.05 -0.13 0.01 0.11 0.02 -0.01 -0.03 14 6 0.02 -0.02 -0.04 -0.09 0.04 0.02 0.02 -0.00 -0.00 15 6 0.11 0.00 -0.07 0.28 -0.02 -0.26 -0.02 0.00 0.03 16 6 -0.04 0.02 0.04 -0.09 -0.02 0.03 0.01 0.01 -0.00 17 6 0.05 0.00 -0.01 0.09 0.00 -0.04 -0.01 -0.00 0.00 18 6 -0.05 -0.02 -0.03 -0.07 -0.01 0.05 0.01 0.00 -0.01 19 6 0.01 -0.08 -0.05 0.09 -0.06 -0.05 -0.01 0.01 0.00 20 6 -0.10 0.02 0.07 -0.22 0.03 0.17 0.02 -0.00 -0.01 21 6 0.01 0.09 -0.07 0.01 -0.09 0.11 -0.00 0.01 -0.02 22 6 -0.02 0.09 -0.04 0.04 -0.12 0.06 -0.01 0.02 -0.01 23 6 0.01 -0.09 0.02 -0.02 0.06 -0.01 0.00 -0.01 0.00 24 6 -0.05 -0.06 -0.00 0.07 0.05 0.02 -0.01 -0.01 -0.00 25 6 0.01 -0.06 0.02 0.01 0.00 0.01 -0.00 -0.00 -0.00 26 6 0.07 -0.21 -0.16 -0.03 -0.00 -0.00 0.00 0.00 0.00 27 6 0.04 0.02 -0.25 0.02 -0.00 0.01 -0.00 0.00 -0.00 28 6 0.01 0.05 -0.01 -0.02 -0.00 -0.01 0.00 0.00 0.00 29 6 -0.07 0.18 0.19 0.02 -0.02 -0.03 -0.00 0.00 0.00 30 6 -0.04 -0.05 0.29 -0.01 -0.01 -0.04 0.00 0.00 0.01 31 6 -0.01 0.22 -0.10 -0.00 -0.01 0.02 0.00 0.00 -0.00 32 1 0.01 -0.00 0.02 -0.14 -0.00 -0.07 -0.79 -0.00 -0.12 33 1 0.32 0.01 0.10 -0.09 -0.01 -0.09 -0.36 0.02 -0.02 34 1 -0.11 0.03 0.07 -0.49 -0.01 0.22 0.04 0.00 -0.02 35 1 -0.08 -0.04 -0.02 0.05 -0.01 -0.04 -0.01 0.00 0.00 36 1 0.11 0.10 -0.12 0.17 -0.10 0.30 -0.02 0.02 -0.04 37 1 0.11 -0.12 -0.02 -0.16 0.07 -0.02 0.02 -0.01 0.00 38 1 0.03 -0.22 -0.11 0.03 0.00 0.00 -0.00 -0.00 0.00 39 1 -0.01 0.05 -0.23 0.08 0.00 0.02 -0.01 0.00 -0.00 40 1 -0.10 0.18 0.14 0.09 -0.01 -0.02 -0.01 0.00 0.00 41 1 -0.06 -0.08 0.26 0.02 -0.01 -0.04 -0.00 0.00 0.01 42 1 -0.04 -0.00 -0.09 -0.11 -0.00 0.16 0.02 -0.01 -0.06 43 1 0.03 0.01 -0.07 -0.19 -0.03 0.12 0.03 -0.00 -0.03 49 50 51 A A A Frequencies -- 729.8503 741.8996 768.2724 Red. masses -- 2.0849 6.0920 2.6161 Frc consts -- 0.6543 1.9756 0.9098 IR Inten -- 26.5697 106.1263 31.0452 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.02 0.03 0.06 0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.05 -0.05 -0.08 0.00 0.00 0.00 3 9 -0.00 0.00 0.00 -0.04 -0.05 -0.04 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.01 -0.08 -0.08 -0.00 0.00 0.00 5 1 -0.00 0.00 -0.02 0.00 -0.14 -0.03 -0.00 0.00 -0.02 6 7 -0.00 0.00 0.00 0.01 -0.04 -0.12 0.00 -0.00 -0.00 7 7 0.00 0.00 0.00 0.04 -0.03 -0.09 0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.07 0.02 0.09 -0.00 0.00 0.00 9 7 -0.01 -0.00 -0.00 0.03 -0.11 -0.14 -0.05 -0.01 -0.01 10 7 -0.01 -0.00 -0.00 0.01 -0.02 -0.06 0.01 0.00 0.00 11 6 -0.00 0.00 0.00 0.01 -0.04 -0.11 0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 0.02 0.05 -0.08 0.00 0.00 -0.00 13 6 0.01 0.00 -0.00 -0.03 0.04 0.35 0.01 0.00 0.01 14 6 0.00 -0.00 -0.00 -0.02 -0.06 0.16 0.00 -0.00 -0.00 15 6 -0.01 0.00 0.01 0.06 0.01 0.10 -0.01 -0.00 -0.00 16 6 0.00 0.00 0.00 0.04 0.08 0.06 -0.00 -0.01 -0.00 17 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.04 0.02 0.03 0.00 -0.00 -0.01 19 6 -0.00 -0.00 0.00 0.02 0.08 0.02 -0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 21 6 -0.01 0.00 -0.01 -0.02 0.22 -0.00 -0.01 -0.00 -0.01 22 6 0.03 0.01 0.01 0.06 0.03 -0.13 0.03 0.00 0.01 23 6 -0.14 -0.01 -0.03 0.01 -0.04 0.01 -0.16 -0.01 -0.03 24 6 0.04 0.00 0.01 0.02 -0.02 -0.08 0.18 0.01 0.04 25 6 0.13 0.01 0.03 0.01 -0.02 -0.04 -0.17 -0.02 -0.04 26 6 -0.07 -0.01 -0.02 -0.02 0.05 0.04 0.05 0.01 0.01 27 6 0.08 0.01 0.01 -0.01 0.04 0.04 -0.09 -0.01 -0.02 28 6 -0.15 -0.02 -0.03 -0.01 0.01 0.02 0.16 0.02 0.03 29 6 0.08 0.01 0.02 -0.01 -0.01 0.05 -0.09 -0.01 -0.02 30 6 -0.09 -0.01 -0.02 -0.01 -0.04 0.06 0.05 0.01 0.01 31 6 0.04 0.01 0.01 0.01 -0.02 -0.04 -0.05 -0.00 -0.01 32 1 0.00 0.00 0.00 -0.02 -0.00 -0.10 -0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.12 -0.02 -0.18 0.01 -0.00 -0.00 34 1 0.01 0.00 -0.01 0.12 0.08 0.07 0.01 -0.01 -0.02 35 1 -0.01 0.00 0.00 -0.01 0.05 0.08 -0.01 -0.00 0.00 36 1 0.04 0.00 -0.00 0.26 0.24 -0.01 0.08 0.00 0.01 37 1 0.83 0.05 0.18 -0.05 -0.06 -0.03 0.73 0.05 0.17 38 1 -0.20 -0.02 -0.04 -0.03 0.03 0.11 0.35 0.04 0.07 39 1 0.20 0.02 0.04 -0.01 0.05 0.05 -0.03 -0.00 -0.01 40 1 0.24 0.03 0.05 -0.00 -0.00 0.04 -0.01 -0.00 0.00 41 1 -0.15 -0.02 -0.03 -0.03 0.02 0.10 0.37 0.04 0.08 42 1 0.01 0.00 -0.01 -0.20 0.10 0.29 0.01 0.00 0.01 43 1 0.01 0.00 -0.00 0.10 0.16 0.37 0.01 0.00 0.01 52 53 54 A A A Frequencies -- 775.5278 789.1407 808.7081 Red. masses -- 6.0576 6.7101 2.8419 Frc consts -- 2.1466 2.4620 1.0951 IR Inten -- 31.5405 16.4593 86.2770 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.01 0.00 0.03 -0.00 0.01 0.00 2 9 -0.08 -0.06 -0.12 0.00 0.00 0.01 -0.00 -0.01 -0.00 3 9 -0.14 -0.15 -0.17 0.00 0.00 -0.00 0.05 0.04 0.05 4 8 0.02 0.01 0.00 0.00 0.04 0.01 -0.00 -0.07 -0.06 5 1 0.04 -0.08 -0.05 0.01 0.03 -0.01 -0.00 -0.11 -0.06 6 7 -0.01 0.01 0.06 -0.00 0.01 0.02 -0.01 0.01 0.04 7 7 -0.02 0.03 0.03 -0.01 0.01 0.01 -0.01 0.03 0.01 8 7 0.09 -0.01 -0.04 0.02 -0.00 -0.02 0.04 -0.01 -0.03 9 7 0.01 -0.00 0.00 -0.02 0.15 0.03 0.04 -0.07 -0.05 10 7 -0.00 0.00 0.01 0.05 -0.07 -0.18 0.00 -0.00 -0.01 11 6 -0.00 0.02 0.05 -0.00 0.01 0.02 -0.00 0.01 0.03 12 6 -0.00 -0.02 0.04 -0.00 -0.01 0.01 0.02 -0.01 0.03 13 6 -0.14 -0.07 -0.21 -0.00 -0.00 -0.06 -0.00 -0.06 -0.11 14 6 -0.01 0.01 -0.02 -0.01 0.01 0.00 -0.00 -0.01 0.11 15 6 0.20 0.11 0.10 0.00 0.00 -0.02 0.02 -0.06 0.01 16 6 0.11 0.28 0.15 0.00 -0.01 -0.01 0.02 -0.08 -0.04 17 6 -0.01 -0.03 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.00 18 6 0.07 -0.02 0.13 -0.02 -0.00 0.02 -0.08 0.02 -0.00 19 6 0.07 -0.03 0.08 0.00 -0.00 0.00 -0.01 0.07 -0.04 20 6 0.00 -0.02 0.05 -0.00 0.00 0.01 -0.03 -0.00 -0.01 21 6 0.02 0.02 0.03 -0.00 -0.11 0.04 0.05 0.18 0.15 22 6 -0.03 -0.01 -0.01 -0.02 0.03 0.08 -0.04 -0.07 -0.04 23 6 -0.02 0.00 -0.00 0.02 -0.10 -0.04 -0.02 0.04 0.01 24 6 0.01 0.01 0.01 0.04 -0.05 -0.14 -0.00 0.03 -0.01 25 6 -0.01 0.00 0.00 0.04 -0.07 -0.19 -0.01 -0.00 -0.01 26 6 0.01 -0.01 0.00 -0.03 0.31 0.01 0.00 0.00 0.01 27 6 -0.01 -0.01 -0.00 -0.03 0.24 -0.01 -0.00 0.01 0.00 28 6 0.01 0.00 -0.00 -0.03 0.04 0.11 0.00 0.00 0.00 29 6 -0.01 0.00 -0.01 -0.01 -0.19 0.15 -0.00 -0.01 0.00 30 6 0.00 0.01 -0.01 -0.01 -0.21 0.20 0.00 -0.02 0.01 31 6 -0.00 0.00 0.00 0.03 -0.05 -0.13 0.00 -0.00 -0.00 32 1 0.02 -0.02 0.03 0.01 0.00 0.01 0.00 -0.02 0.01 33 1 -0.17 0.02 0.08 -0.04 0.00 0.02 -0.22 0.03 0.04 34 1 0.11 0.28 0.42 -0.11 -0.01 0.04 -0.39 -0.07 0.07 35 1 0.19 0.14 0.14 0.09 -0.01 -0.06 0.22 -0.06 -0.27 36 1 -0.29 0.01 0.02 -0.10 -0.11 0.04 -0.61 0.15 0.11 37 1 0.12 0.01 0.03 -0.03 -0.01 0.07 0.11 0.06 0.04 38 1 0.02 -0.01 -0.00 -0.11 0.26 0.29 -0.02 -0.00 0.02 39 1 -0.00 -0.00 0.00 0.00 0.10 -0.13 -0.01 0.01 0.00 40 1 0.00 0.00 -0.00 0.02 -0.17 -0.03 0.01 -0.01 -0.01 41 1 0.03 0.00 -0.01 -0.10 0.08 0.43 0.02 -0.01 0.01 42 1 -0.16 -0.07 -0.20 0.04 -0.02 -0.04 -0.08 -0.03 -0.18 43 1 -0.12 -0.01 -0.16 -0.03 -0.04 -0.08 0.12 0.05 -0.10 55 56 57 A A A Frequencies -- 830.3123 833.3074 839.5217 Red. masses -- 1.4205 1.5423 1.4304 Frc consts -- 0.5770 0.6310 0.5940 IR Inten -- 33.2314 15.1186 16.1572 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.00 5 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.04 -0.00 6 7 0.03 -0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 0.01 7 7 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 8 7 0.02 0.00 0.01 -0.03 0.00 -0.00 0.01 -0.00 -0.01 9 7 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 11 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 12 6 -0.14 0.00 -0.03 0.10 -0.00 0.01 -0.02 -0.01 0.00 13 6 0.01 0.01 0.01 0.04 0.03 0.02 0.02 -0.00 -0.02 14 6 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.02 15 6 -0.02 0.00 0.02 -0.03 0.01 0.02 -0.00 0.00 0.00 16 6 0.03 0.01 -0.01 0.03 0.02 -0.01 0.02 0.00 -0.01 17 6 0.03 -0.00 -0.02 0.05 -0.00 -0.03 -0.01 -0.00 0.01 18 6 -0.07 -0.00 0.05 -0.10 -0.01 0.08 0.01 -0.00 -0.00 19 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 20 6 0.01 -0.01 -0.01 0.03 -0.01 -0.01 -0.00 0.00 0.00 21 6 0.02 -0.01 -0.01 -0.03 -0.04 -0.05 -0.04 0.01 0.00 22 6 -0.01 0.01 -0.01 0.01 0.03 -0.00 0.02 -0.01 0.00 23 6 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.01 0.01 24 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.04 -0.00 -0.01 25 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.01 0.01 26 6 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.11 -0.01 -0.02 27 6 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.08 -0.01 -0.02 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.01 0.01 29 6 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.03 -0.00 0.01 30 6 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.02 -0.00 0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.01 32 1 0.07 -0.00 0.01 -0.05 0.01 -0.00 0.01 -0.00 0.00 33 1 0.81 -0.04 0.09 -0.52 0.01 -0.08 0.07 -0.00 0.02 34 1 -0.15 0.01 0.10 -0.19 0.03 0.13 -0.12 0.00 0.06 35 1 0.39 -0.02 -0.30 0.60 -0.03 -0.44 -0.04 -0.00 0.03 36 1 -0.10 -0.02 -0.07 0.22 -0.02 -0.04 0.20 0.02 0.07 37 1 0.02 -0.02 -0.01 -0.02 -0.03 -0.03 0.00 0.02 0.02 38 1 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.64 0.08 0.14 39 1 -0.01 -0.00 0.01 0.02 -0.00 0.02 0.59 0.07 0.12 40 1 0.00 0.01 0.01 -0.01 0.01 0.01 -0.18 -0.03 -0.04 41 1 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.19 -0.03 -0.04 42 1 0.03 0.00 0.03 0.08 0.01 0.04 0.03 -0.00 -0.04 43 1 -0.03 -0.01 0.02 0.00 -0.02 0.00 0.04 0.00 -0.03 58 59 60 A A A Frequencies -- 842.2585 848.3714 862.6839 Red. masses -- 1.5995 1.6445 1.5457 Frc consts -- 0.6686 0.6973 0.6778 IR Inten -- 1.0870 61.3469 24.9784 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.01 -0.02 -0.01 -0.00 -0.03 -0.02 -0.00 -0.00 0.00 5 1 0.01 -0.10 -0.03 0.01 -0.10 0.06 -0.00 -0.00 0.00 6 7 0.00 0.01 0.02 0.00 0.01 0.03 -0.00 0.00 -0.00 7 7 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 8 7 0.02 -0.01 -0.02 0.03 -0.01 -0.02 -0.00 0.00 0.00 9 7 -0.02 -0.02 -0.02 -0.01 -0.03 -0.02 0.01 0.00 0.00 10 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 -0.03 -0.02 0.01 -0.03 -0.01 0.01 0.00 -0.00 -0.00 13 6 0.07 0.00 -0.05 0.04 -0.02 -0.06 0.00 0.00 0.00 14 6 -0.04 0.01 0.04 -0.03 0.01 0.04 -0.00 0.00 -0.00 15 6 -0.01 0.01 0.01 0.02 -0.00 -0.03 -0.00 0.00 -0.00 16 6 0.08 0.01 -0.05 -0.11 -0.00 0.07 -0.00 0.00 -0.00 17 6 -0.05 -0.00 0.03 0.06 0.00 -0.04 -0.00 -0.00 -0.00 18 6 0.03 -0.01 -0.01 -0.04 0.01 0.02 0.00 -0.00 0.00 19 6 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.12 0.03 -0.01 -0.10 0.05 0.02 0.00 -0.00 -0.00 22 6 0.05 -0.01 0.01 0.03 -0.03 0.01 -0.00 0.00 -0.00 23 6 0.00 0.02 0.01 -0.00 0.03 0.02 0.02 -0.00 0.01 24 6 0.02 0.01 0.01 0.00 0.01 0.01 -0.07 -0.01 -0.02 25 6 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.11 0.01 0.02 26 6 0.04 0.01 0.01 0.01 0.01 -0.00 -0.03 -0.00 -0.01 27 6 0.03 0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.00 28 6 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.07 0.01 0.02 29 6 -0.01 -0.01 -0.00 -0.00 -0.02 0.00 -0.11 -0.01 -0.02 30 6 -0.01 -0.01 0.00 -0.00 -0.02 0.01 -0.10 -0.01 -0.02 31 6 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 32 1 0.02 -0.01 0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 33 1 0.11 -0.01 0.05 0.09 -0.00 0.05 -0.00 -0.00 -0.00 34 1 -0.52 0.02 0.28 0.69 -0.02 -0.34 0.00 0.00 0.00 35 1 -0.13 -0.01 0.11 0.20 0.02 -0.15 0.00 0.00 0.00 36 1 0.60 0.05 0.17 0.42 0.06 0.19 -0.00 -0.00 -0.00 37 1 -0.09 0.02 -0.01 -0.07 0.04 0.02 -0.05 -0.00 -0.01 38 1 -0.22 -0.03 -0.04 -0.05 0.00 0.00 0.07 0.01 0.01 39 1 -0.21 -0.02 -0.05 -0.05 -0.00 -0.03 0.08 0.01 0.02 40 1 0.07 0.00 0.01 0.02 -0.01 -0.01 0.74 0.09 0.15 41 1 0.06 0.00 0.02 0.01 -0.01 0.01 0.59 0.07 0.12 42 1 0.10 0.00 -0.10 0.05 -0.01 -0.11 0.00 0.00 0.00 43 1 0.09 -0.00 -0.08 0.09 0.01 -0.07 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 881.7094 882.9954 904.6299 Red. masses -- 1.7971 2.7724 4.6559 Frc consts -- 0.8231 1.2736 2.2449 IR Inten -- 82.0212 163.1617 35.9762 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.02 0.01 -0.00 -0.04 0.03 -0.00 -0.12 2 9 -0.02 -0.01 -0.02 0.03 0.02 0.04 -0.01 -0.01 -0.02 3 9 0.02 0.02 0.02 -0.03 -0.03 -0.04 0.01 0.01 0.01 4 8 0.02 0.07 0.00 -0.03 -0.14 -0.00 0.03 0.11 0.02 5 1 0.02 0.07 0.00 -0.04 -0.11 -0.00 0.02 0.16 -0.02 6 7 0.03 -0.01 0.01 0.03 0.00 -0.01 0.00 -0.01 -0.01 7 7 0.03 0.02 0.00 0.02 -0.03 0.01 0.00 0.02 -0.01 8 7 0.02 -0.00 0.00 -0.02 0.01 0.01 -0.01 -0.00 0.02 9 7 -0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 -0.11 0.04 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 -0.16 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 -0.01 -0.01 0.00 0.03 -0.00 13 6 -0.06 -0.05 -0.01 0.10 0.10 0.04 -0.09 -0.09 0.04 14 6 0.03 -0.03 0.03 -0.04 0.06 -0.05 0.09 -0.07 -0.03 15 6 0.03 -0.04 0.05 -0.06 0.08 -0.08 -0.01 -0.03 0.06 16 6 0.01 -0.03 0.03 -0.02 0.06 -0.05 0.04 -0.02 0.01 17 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 18 6 -0.02 0.04 -0.03 0.04 -0.06 0.06 -0.03 0.03 -0.01 19 6 -0.00 0.04 -0.02 0.01 -0.07 0.03 -0.00 0.04 -0.01 20 6 -0.01 -0.03 -0.01 0.02 0.05 0.01 0.00 -0.01 -0.01 21 6 -0.03 -0.03 -0.02 0.06 0.05 0.03 -0.00 0.01 -0.11 22 6 0.01 0.01 0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.02 23 6 0.01 -0.02 -0.04 -0.02 0.04 0.08 -0.07 0.10 0.29 24 6 0.01 -0.01 -0.02 -0.01 0.02 0.04 -0.04 0.05 0.17 25 6 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.06 26 6 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.06 -0.04 27 6 -0.00 -0.02 0.02 0.00 0.03 -0.03 0.02 0.09 -0.11 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 29 6 -0.00 0.02 0.00 0.01 -0.04 -0.00 0.02 -0.14 -0.02 30 6 -0.00 0.02 -0.00 0.00 -0.03 0.01 0.01 -0.09 0.02 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 0.91 -0.02 0.14 0.77 0.02 0.14 0.00 -0.02 -0.01 33 1 -0.08 0.01 0.00 -0.08 -0.01 -0.04 -0.01 0.03 -0.00 34 1 -0.01 -0.03 -0.02 0.02 0.06 0.03 -0.12 -0.02 0.06 35 1 -0.04 0.01 -0.04 0.06 -0.01 0.08 0.10 -0.00 -0.13 36 1 0.14 -0.02 -0.03 -0.26 0.04 0.05 0.16 0.03 -0.25 37 1 0.01 -0.05 -0.08 -0.02 0.08 0.15 -0.14 0.23 0.49 38 1 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.02 0.06 0.03 39 1 -0.00 -0.00 0.03 0.00 0.00 -0.05 0.01 0.00 -0.19 40 1 -0.00 0.02 0.02 0.00 -0.04 -0.04 0.04 -0.12 -0.14 41 1 0.00 0.02 -0.01 -0.00 -0.03 0.01 0.01 -0.11 0.02 42 1 -0.15 -0.02 -0.04 0.28 0.03 0.11 -0.33 -0.01 -0.03 43 1 0.01 0.03 0.00 -0.03 -0.07 -0.02 0.04 0.11 0.13 64 65 66 A A A Frequencies -- 930.7995 936.4283 962.9618 Red. masses -- 3.6696 4.3462 6.4122 Frc consts -- 1.8732 2.2455 3.5033 IR Inten -- 263.1191 18.1716 17.1750 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.03 0.02 0.01 -0.08 -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 0.02 0.02 0.00 -0.00 0.00 4 8 -0.03 -0.08 0.00 -0.02 -0.07 -0.01 0.00 0.02 0.00 5 1 -0.06 0.07 0.08 -0.04 -0.02 0.01 0.01 -0.01 -0.01 6 7 0.00 0.01 -0.01 -0.00 0.02 0.01 -0.05 0.35 0.29 7 7 -0.00 -0.07 0.03 -0.00 -0.05 0.02 0.03 -0.13 -0.19 8 7 -0.00 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.14 0.02 9 7 -0.01 -0.11 0.06 -0.00 0.17 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 -0.00 0.04 0.13 -0.29 12 6 0.01 -0.03 -0.01 0.00 -0.04 -0.00 -0.01 -0.15 0.16 13 6 -0.02 0.19 -0.04 -0.01 0.14 -0.04 -0.00 -0.03 0.05 14 6 -0.00 0.07 -0.09 -0.02 0.05 -0.00 -0.01 -0.01 -0.00 15 6 0.10 -0.09 0.10 0.07 -0.06 0.06 -0.00 0.00 0.00 16 6 0.05 -0.03 0.09 0.04 -0.06 0.08 -0.00 0.00 -0.00 17 6 0.03 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 0.09 -0.06 -0.00 -0.00 0.00 19 6 0.00 0.06 -0.02 0.00 0.06 -0.01 0.00 -0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.02 -0.03 0.00 -0.00 0.00 0.00 21 6 0.01 -0.01 -0.03 -0.00 0.00 0.01 0.01 -0.01 -0.01 22 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 23 6 0.02 0.13 -0.13 -0.05 -0.21 0.28 0.00 0.01 -0.00 24 6 -0.02 0.03 0.10 0.03 -0.02 -0.11 -0.00 0.00 0.01 25 6 -0.01 0.01 0.05 0.01 -0.01 -0.05 -0.00 0.00 0.00 26 6 0.00 0.04 -0.02 -0.00 -0.05 0.02 0.00 0.00 0.00 27 6 0.00 0.05 -0.06 0.00 -0.06 0.06 -0.00 0.00 -0.01 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 29 6 0.01 -0.08 -0.01 -0.01 0.08 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.04 0.01 -0.00 0.03 -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 0.05 0.01 0.12 -0.14 -0.43 33 1 -0.00 -0.06 -0.06 -0.00 -0.06 -0.05 0.00 -0.44 -0.35 34 1 0.04 -0.04 0.09 0.04 -0.06 0.06 -0.01 0.00 -0.00 35 1 -0.12 0.04 -0.05 -0.08 0.07 -0.04 0.00 -0.01 -0.00 36 1 0.08 -0.01 -0.04 0.03 0.00 0.06 -0.03 -0.01 -0.04 37 1 0.06 0.03 -0.29 -0.13 -0.01 0.57 0.00 0.00 -0.01 38 1 0.00 0.05 -0.05 0.01 -0.06 0.09 -0.03 -0.00 -0.01 39 1 0.04 0.01 -0.09 -0.07 -0.02 0.08 0.03 0.00 0.00 40 1 0.03 -0.07 -0.06 -0.03 0.07 0.06 0.00 -0.00 -0.00 41 1 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 -0.00 -0.00 42 1 0.41 -0.00 0.33 0.32 -0.00 0.21 -0.02 -0.01 -0.02 43 1 -0.44 -0.30 -0.19 -0.29 -0.22 -0.17 -0.03 0.02 0.13 67 68 69 A A A Frequencies -- 964.0815 987.7960 996.2201 Red. masses -- 1.3182 1.3149 3.5104 Frc consts -- 0.7218 0.7559 2.0527 IR Inten -- 0.4234 0.1011 104.9315 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.06 -0.02 5 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 0.58 0.04 6 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.10 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.04 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.02 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.20 0.08 -0.06 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.28 -0.05 0.15 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.02 -0.08 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.07 0.06 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.05 -0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.03 0.01 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 25 6 -0.01 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 26 6 0.11 0.01 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 27 6 -0.12 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 0.00 0.00 0.10 0.01 0.02 -0.00 0.01 0.00 30 6 -0.01 -0.00 -0.00 -0.12 -0.02 -0.02 0.00 0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.11 0.04 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 0.11 -0.05 0.01 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.18 0.04 -0.01 37 1 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.02 0.00 38 1 -0.63 -0.08 -0.12 0.01 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.73 0.09 0.15 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 40 1 0.01 0.00 0.00 -0.62 -0.07 -0.13 0.00 0.02 0.01 41 1 -0.00 -0.00 -0.00 0.73 0.08 0.15 -0.01 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.07 0.34 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.21 -0.29 70 71 72 A A A Frequencies -- 1022.2155 1033.7104 1036.5760 Red. masses -- 3.5562 3.7658 3.6433 Frc consts -- 2.1894 2.3709 2.3065 IR Inten -- 55.2854 312.6234 292.1910 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.01 -0.01 -0.01 0.02 0.02 0.03 -0.01 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 0.03 0.03 0.03 -0.02 -0.03 -0.03 4 8 0.00 -0.15 -0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.00 5 1 -0.09 0.31 0.03 -0.01 0.06 0.10 0.00 -0.01 -0.09 6 7 -0.00 -0.02 0.01 -0.00 -0.04 0.02 -0.00 -0.03 0.02 7 7 0.01 0.17 -0.05 0.01 0.23 -0.05 0.01 0.20 -0.03 8 7 -0.02 -0.06 0.01 -0.00 -0.04 -0.02 0.01 -0.03 -0.02 9 7 -0.01 0.07 0.04 -0.00 0.01 -0.00 0.01 -0.07 -0.02 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 11 6 -0.00 -0.00 0.02 -0.01 0.02 0.07 -0.01 0.02 0.06 12 6 0.01 -0.05 -0.00 0.01 -0.19 -0.03 0.01 -0.18 -0.03 13 6 -0.08 -0.09 0.07 -0.01 0.07 0.02 -0.00 0.08 0.00 14 6 0.18 0.18 -0.17 -0.00 -0.01 -0.01 -0.03 -0.06 0.16 15 6 -0.04 0.04 0.01 0.05 -0.12 0.07 -0.03 0.09 -0.08 16 6 0.03 -0.08 0.02 -0.05 0.20 -0.07 0.01 -0.13 0.03 17 6 0.01 -0.00 0.02 -0.03 0.00 -0.04 0.02 0.00 0.01 18 6 -0.03 0.08 -0.02 0.03 -0.17 0.05 -0.01 0.09 -0.02 19 6 0.00 -0.04 0.01 -0.01 0.09 -0.03 0.01 -0.06 0.02 20 6 0.03 0.02 0.01 -0.04 -0.09 -0.03 0.02 0.07 0.02 21 6 -0.06 0.05 0.02 0.00 0.00 0.01 0.04 -0.05 -0.04 22 6 0.01 -0.06 0.01 -0.00 -0.01 -0.00 -0.01 0.07 0.00 23 6 0.01 -0.02 -0.02 -0.00 -0.02 0.02 -0.00 0.05 -0.00 24 6 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 25 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.02 26 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 -0.01 0.09 -0.02 27 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.09 0.05 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 29 6 0.00 -0.00 -0.00 0.00 -0.03 0.00 -0.01 0.10 -0.02 30 6 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.08 0.04 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.03 -0.22 -0.09 0.00 -0.27 -0.09 -0.01 -0.22 -0.07 33 1 0.02 -0.08 -0.05 0.01 -0.29 -0.18 -0.00 -0.27 -0.17 34 1 -0.01 -0.08 0.18 -0.10 0.20 -0.38 0.07 -0.13 0.19 35 1 0.11 0.21 -0.04 -0.10 -0.50 -0.06 0.04 0.31 0.08 36 1 0.11 0.02 0.51 0.02 0.01 -0.03 -0.06 -0.03 -0.39 37 1 0.02 -0.08 -0.09 -0.01 -0.01 0.04 -0.01 0.11 0.06 38 1 0.01 0.01 -0.03 -0.01 -0.04 0.06 0.02 0.12 -0.17 39 1 0.00 -0.00 -0.01 -0.01 0.06 0.02 0.04 -0.22 -0.05 40 1 0.00 0.00 -0.01 -0.01 -0.03 0.04 0.02 0.13 -0.15 41 1 0.00 -0.00 0.00 -0.01 0.06 0.02 0.04 -0.23 -0.07 42 1 -0.17 -0.02 -0.15 0.11 0.01 0.14 0.17 0.00 0.16 43 1 -0.12 0.18 0.36 -0.20 -0.07 0.05 -0.09 -0.08 -0.08 73 74 75 A A A Frequencies -- 1037.8559 1089.4064 1139.7307 Red. masses -- 2.9303 2.0144 1.3416 Frc consts -- 1.8596 1.4086 1.0268 IR Inten -- 46.3551 17.9698 14.8672 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 5 1 -0.00 0.01 0.05 -0.01 0.05 0.02 0.00 -0.02 -0.00 6 7 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.06 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 9 7 -0.01 0.00 0.03 0.00 -0.13 0.05 -0.00 0.04 -0.01 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.06 0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.03 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.01 0.02 -0.09 0.01 0.02 -0.06 -0.00 -0.00 0.01 15 6 0.02 -0.06 0.04 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.08 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.06 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.04 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 -0.01 0.02 0.02 -0.01 -0.02 0.02 0.00 0.01 -0.01 22 6 0.00 -0.02 0.00 -0.02 0.05 0.06 0.01 -0.02 -0.02 23 6 -0.00 0.01 0.01 0.00 0.10 -0.05 0.00 -0.01 -0.01 24 6 -0.00 0.01 0.00 0.02 -0.07 -0.08 -0.00 -0.01 0.01 25 6 0.00 -0.01 -0.02 0.03 -0.06 -0.12 -0.01 -0.03 0.05 26 6 -0.01 0.18 -0.04 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 0.00 -0.16 0.08 -0.00 -0.02 0.03 0.01 0.03 -0.08 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 -0.01 0.18 -0.04 -0.02 0.07 0.04 -0.01 0.03 0.05 30 6 0.00 -0.16 0.09 0.00 0.04 -0.04 0.01 0.01 -0.07 31 6 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 0.00 0.07 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.00 0.09 0.05 0.00 0.03 0.02 0.00 -0.01 -0.00 34 1 -0.04 0.08 -0.12 -0.00 0.01 0.01 -0.01 -0.00 -0.01 35 1 -0.03 -0.20 -0.05 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 0.03 0.01 0.15 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 -0.01 0.02 0.01 -0.17 0.60 0.59 0.00 -0.02 -0.02 38 1 0.04 0.23 -0.34 -0.06 -0.08 0.30 -0.07 0.01 0.34 39 1 0.07 -0.40 -0.10 0.00 -0.04 0.02 0.10 -0.26 -0.33 40 1 0.05 0.24 -0.33 -0.05 0.04 0.21 -0.10 -0.05 0.52 41 1 0.07 -0.42 -0.12 -0.02 0.12 0.01 0.14 -0.43 -0.42 42 1 -0.06 0.00 -0.05 -0.01 -0.00 -0.04 -0.00 0.00 0.01 43 1 0.01 0.03 0.05 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1155.8970 1165.4937 1186.0226 Red. masses -- 1.9515 1.8716 1.8272 Frc consts -- 1.5362 1.4979 1.5143 IR Inten -- 37.1937 27.4379 157.3258 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.04 3 9 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.04 0.05 4 8 0.00 0.06 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.04 -0.10 -0.02 0.00 -0.02 -0.00 -0.01 0.04 -0.02 6 7 -0.00 0.01 0.02 0.00 -0.09 -0.02 -0.00 -0.00 0.00 7 7 -0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 -0.00 8 7 0.00 0.10 -0.06 0.01 -0.02 -0.07 -0.00 -0.01 0.01 9 7 -0.01 0.02 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.01 0.03 0.02 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.00 -0.11 -0.02 -0.02 -0.13 0.07 0.00 0.01 0.00 13 6 0.02 0.02 0.02 -0.01 0.01 0.05 0.00 -0.00 -0.01 14 6 0.02 -0.12 -0.13 0.00 -0.00 -0.01 0.00 0.02 0.01 15 6 -0.03 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.04 -0.00 16 6 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.04 0.01 17 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.05 -0.07 -0.08 18 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.04 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.09 -0.13 21 6 -0.02 0.08 0.04 0.00 0.00 0.00 -0.00 0.00 0.01 22 6 0.00 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 24 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 32 1 -0.01 0.02 0.05 -0.01 0.57 0.11 0.00 -0.00 -0.00 33 1 0.02 -0.24 -0.25 -0.08 0.22 0.71 -0.00 0.01 -0.00 34 1 0.09 -0.00 0.23 0.00 -0.00 0.01 0.23 0.04 0.43 35 1 0.02 0.08 0.00 0.01 0.02 0.01 0.27 0.69 0.32 36 1 -0.04 0.05 0.33 -0.00 -0.00 0.01 0.04 0.02 -0.17 37 1 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 38 1 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.03 39 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.02 40 1 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 41 1 -0.01 0.04 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 42 1 -0.43 0.06 0.49 -0.07 0.02 0.11 0.01 0.00 -0.05 43 1 0.30 -0.05 -0.28 -0.01 0.02 0.07 -0.05 -0.02 0.02 79 80 81 A A A Frequencies -- 1202.0858 1203.7505 1222.2641 Red. masses -- 1.2088 1.4165 1.4886 Frc consts -- 1.0292 1.2093 1.3102 IR Inten -- 4.4958 11.9697 13.0839 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.00 5 1 -0.00 0.00 0.00 -0.02 0.14 -0.05 -0.00 0.01 -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 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.04 0.01 12 6 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.02 0.01 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 -0.04 14 6 0.00 0.00 -0.01 0.01 -0.03 0.02 -0.00 0.05 0.02 15 6 0.00 -0.00 0.00 -0.06 -0.01 -0.08 -0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.03 0.00 0.01 -0.00 18 6 0.00 -0.00 0.00 -0.02 0.03 -0.04 0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 0.04 0.04 0.05 0.00 -0.00 0.01 20 6 -0.00 -0.00 -0.00 0.02 -0.09 0.04 -0.00 -0.02 -0.00 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 22 6 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 24 6 0.01 -0.00 -0.03 0.00 0.00 -0.00 0.00 -0.01 0.00 25 6 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 26 6 0.01 0.02 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.01 0.03 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 28 6 0.02 -0.02 -0.08 -0.00 0.00 0.00 0.00 -0.00 -0.01 29 6 -0.00 -0.03 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.05 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 0.01 -0.04 -0.03 -0.05 0.65 0.33 33 1 0.00 -0.00 -0.00 -0.01 0.05 0.07 0.06 -0.31 -0.55 34 1 0.00 0.00 0.01 0.36 0.04 0.69 0.03 0.01 0.05 35 1 0.01 0.02 0.01 -0.21 -0.45 -0.22 -0.03 -0.07 -0.03 36 1 -0.00 -0.01 0.02 0.01 0.02 -0.07 -0.00 -0.02 -0.01 37 1 -0.02 0.06 0.07 0.01 -0.03 -0.04 -0.01 0.03 0.05 38 1 0.07 0.09 -0.41 0.00 -0.00 0.00 0.00 0.00 -0.01 39 1 -0.14 0.50 0.40 -0.00 0.01 0.01 0.00 0.00 -0.01 40 1 -0.08 -0.11 0.46 -0.01 -0.00 0.03 0.00 -0.00 -0.02 41 1 0.07 -0.30 -0.19 0.00 -0.01 -0.01 -0.00 -0.00 0.00 42 1 -0.01 0.00 0.00 0.10 -0.01 -0.06 -0.04 -0.02 -0.05 43 1 -0.00 -0.00 0.00 -0.05 -0.00 0.04 0.07 0.02 -0.04 82 83 84 A A A Frequencies -- 1236.9855 1242.9848 1249.7546 Red. masses -- 3.1922 2.9842 2.7317 Frc consts -- 2.8779 2.7165 2.5138 IR Inten -- 64.4296 16.1640 45.7990 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 2 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.04 3 9 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.03 0.02 0.03 4 8 0.01 0.02 0.01 -0.00 -0.04 -0.00 -0.00 -0.04 -0.00 5 1 -0.00 0.09 0.02 -0.00 -0.07 -0.02 -0.01 -0.03 -0.01 6 7 -0.00 -0.03 0.00 -0.00 0.03 0.01 -0.00 0.03 0.01 7 7 0.01 0.02 -0.03 -0.01 -0.03 0.04 -0.00 -0.03 0.03 8 7 -0.02 -0.04 0.05 0.02 0.06 -0.06 0.02 0.07 -0.06 9 7 -0.00 -0.02 0.03 0.01 -0.05 -0.05 -0.00 -0.01 0.01 10 7 0.02 -0.03 -0.08 0.02 -0.03 -0.08 -0.01 0.01 0.02 11 6 0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.00 -0.02 0.01 12 6 0.00 0.04 0.02 0.00 -0.05 -0.02 0.00 -0.05 -0.02 13 6 0.02 0.02 -0.02 -0.02 -0.04 0.03 -0.01 -0.05 0.03 14 6 -0.00 -0.10 -0.07 0.00 0.15 0.05 0.01 0.16 0.04 15 6 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.03 0.04 -0.05 16 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.03 0.02 17 6 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.06 0.08 0.08 18 6 -0.00 -0.01 -0.00 0.01 0.01 0.01 0.04 0.03 0.06 19 6 -0.01 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.07 0.02 20 6 0.01 0.04 0.01 -0.02 -0.05 -0.02 -0.08 -0.07 -0.10 21 6 -0.01 0.05 0.03 0.01 -0.09 -0.01 0.01 -0.03 -0.02 22 6 -0.01 -0.05 0.05 -0.01 0.13 -0.00 -0.01 -0.02 0.04 23 6 -0.03 0.09 0.11 0.01 -0.04 -0.01 -0.02 0.05 0.07 24 6 -0.01 0.05 0.02 0.01 0.01 -0.03 -0.01 0.03 0.03 25 6 0.04 -0.06 -0.18 -0.02 0.06 0.06 0.03 -0.05 -0.11 26 6 0.02 -0.07 -0.06 0.02 -0.08 -0.05 -0.00 0.02 0.01 27 6 -0.02 0.00 0.10 -0.01 0.03 0.03 -0.00 -0.02 0.02 28 6 -0.05 0.08 0.20 -0.06 0.08 0.22 0.02 -0.02 -0.07 29 6 -0.02 0.06 0.08 -0.01 -0.02 0.04 -0.01 0.04 0.00 30 6 0.02 -0.00 -0.10 0.01 0.02 -0.05 0.00 -0.03 -0.00 31 6 0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.00 0.00 0.01 32 1 -0.01 0.15 0.06 0.00 -0.12 -0.03 -0.00 -0.07 -0.01 33 1 0.01 -0.02 -0.09 0.00 -0.02 0.04 0.00 -0.03 0.01 34 1 -0.05 -0.01 -0.09 0.05 0.01 0.08 -0.02 0.04 -0.05 35 1 0.04 0.10 0.03 -0.04 -0.11 -0.03 -0.05 -0.27 -0.05 36 1 0.05 0.08 -0.17 -0.04 -0.12 0.14 0.09 0.02 -0.46 37 1 0.15 -0.39 -0.54 -0.04 0.10 0.18 0.09 -0.27 -0.36 38 1 0.05 -0.07 -0.16 0.08 -0.02 -0.41 -0.04 -0.02 0.25 39 1 -0.03 0.02 0.13 0.01 -0.04 -0.02 -0.02 0.03 0.06 40 1 -0.04 0.06 0.18 0.06 0.04 -0.29 -0.05 -0.01 0.25 41 1 0.06 -0.13 -0.23 0.12 -0.37 -0.37 -0.05 0.15 0.14 42 1 0.16 -0.01 -0.09 -0.26 0.02 0.12 -0.29 0.02 0.12 43 1 -0.17 -0.02 0.08 0.22 0.05 -0.09 0.21 0.05 -0.06 85 86 87 A A A Frequencies -- 1258.2362 1276.3228 1304.6865 Red. masses -- 3.3472 4.1378 2.0462 Frc consts -- 3.1222 3.9714 2.0522 IR Inten -- 33.3704 162.2916 77.3632 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 2 9 0.04 0.04 0.05 -0.04 -0.05 -0.06 -0.00 -0.00 -0.00 3 9 -0.02 -0.02 -0.03 0.03 0.03 0.03 0.01 0.01 0.01 4 8 -0.00 -0.01 0.00 0.02 0.03 0.01 -0.04 0.02 -0.00 5 1 -0.00 -0.02 -0.01 -0.03 0.29 0.02 0.06 -0.49 -0.05 6 7 -0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.08 -0.01 7 7 -0.00 -0.01 0.01 0.00 0.03 -0.02 -0.01 0.02 0.06 8 7 0.01 0.03 -0.03 -0.02 -0.06 0.05 -0.01 -0.03 0.09 9 7 0.02 -0.11 -0.07 0.03 -0.11 -0.10 -0.01 0.03 0.03 10 7 -0.01 0.01 0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.02 0.08 -0.09 12 6 0.00 -0.02 -0.01 -0.00 0.04 0.02 0.00 0.03 0.00 13 6 -0.01 -0.02 0.01 0.03 0.03 -0.02 -0.02 0.02 -0.04 14 6 -0.01 0.08 -0.00 0.01 -0.17 -0.08 0.06 0.01 0.06 15 6 0.05 -0.04 0.07 -0.07 0.01 -0.09 -0.01 -0.00 -0.02 16 6 -0.03 -0.03 -0.04 0.04 0.04 0.05 0.00 0.01 -0.00 17 6 -0.08 -0.10 -0.11 0.09 0.12 0.12 0.01 0.01 0.01 18 6 -0.04 -0.02 -0.06 0.05 0.01 0.07 0.01 0.01 0.02 19 6 0.00 0.09 -0.01 -0.01 -0.10 -0.01 -0.01 -0.01 -0.01 20 6 0.08 0.02 0.11 -0.10 -0.01 -0.14 -0.03 -0.03 -0.03 21 6 -0.00 -0.11 0.03 -0.04 -0.04 0.11 0.02 -0.03 -0.08 22 6 -0.01 0.21 0.02 -0.02 0.19 0.06 0.02 0.04 -0.08 23 6 -0.02 0.02 0.09 0.00 -0.07 0.02 -0.01 0.05 0.03 24 6 -0.01 0.09 0.00 0.00 0.11 -0.06 -0.01 -0.06 0.06 25 6 0.02 0.01 -0.08 -0.02 0.09 0.02 0.01 -0.07 -0.02 26 6 -0.01 0.01 0.04 -0.01 -0.01 0.04 0.00 0.01 -0.01 27 6 0.00 -0.02 -0.00 0.01 -0.01 -0.02 -0.00 0.01 0.02 28 6 0.02 -0.02 -0.09 0.01 -0.00 -0.03 -0.00 0.02 0.01 29 6 -0.00 0.01 -0.00 0.00 -0.03 -0.00 -0.00 0.02 -0.00 30 6 0.00 -0.03 0.01 -0.00 -0.02 0.03 0.01 -0.00 -0.02 31 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.02 0.00 0.03 -0.01 0.03 -0.22 -0.27 33 1 0.01 -0.03 -0.02 -0.01 0.04 0.01 0.01 -0.00 -0.05 34 1 0.05 -0.03 0.09 -0.00 0.05 0.01 0.03 0.02 0.05 35 1 0.01 0.17 0.01 0.03 -0.06 0.06 0.00 -0.04 0.00 36 1 -0.10 -0.16 0.42 -0.13 -0.09 0.63 -0.15 -0.11 0.58 37 1 0.11 -0.38 -0.43 0.03 -0.14 -0.07 0.01 -0.00 -0.06 38 1 -0.07 -0.05 0.38 -0.04 -0.04 0.24 0.03 0.04 -0.18 39 1 0.00 -0.02 -0.00 0.01 -0.02 -0.03 0.01 -0.06 -0.03 40 1 -0.03 -0.02 0.16 0.03 -0.01 -0.13 -0.04 -0.01 0.19 41 1 -0.03 0.06 0.09 0.04 -0.18 -0.10 -0.05 0.18 0.12 42 1 -0.09 0.00 0.03 0.12 0.01 -0.05 -0.00 -0.00 0.06 43 1 0.09 0.04 -0.02 -0.18 -0.09 0.03 0.06 -0.05 -0.18 88 89 90 A A A Frequencies -- 1310.2440 1325.1189 1334.8227 Red. masses -- 2.3669 1.3898 1.7338 Frc consts -- 2.3941 1.4379 1.8201 IR Inten -- 9.3204 57.8566 46.5985 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 3 9 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.02 -0.00 0.04 -0.02 -0.00 0.04 -0.02 -0.01 5 1 0.05 -0.38 -0.04 -0.07 0.54 0.04 -0.06 0.47 0.04 6 7 0.01 0.14 -0.03 -0.00 -0.00 0.01 0.00 0.03 -0.02 7 7 0.02 -0.01 -0.14 -0.00 -0.01 0.01 0.01 0.00 -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 0.00 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 -0.13 0.16 -0.00 0.00 0.00 -0.01 -0.02 0.03 12 6 -0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.01 13 6 0.01 0.02 0.01 0.00 -0.01 0.02 -0.06 -0.00 0.05 14 6 0.06 -0.02 0.05 -0.08 -0.02 -0.01 -0.09 -0.01 0.04 15 6 -0.01 -0.00 -0.02 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 16 6 0.00 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 0.01 17 6 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 18 6 0.01 0.00 0.02 -0.00 -0.01 -0.00 0.00 -0.01 0.00 19 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 20 6 -0.02 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 21 6 0.01 -0.01 -0.04 0.01 -0.01 0.01 0.03 -0.01 -0.06 22 6 0.01 0.03 -0.04 -0.00 0.03 -0.00 0.03 -0.01 -0.11 23 6 -0.01 0.03 0.01 -0.00 0.02 0.01 -0.00 0.02 0.01 24 6 -0.00 -0.04 0.03 0.00 -0.03 0.01 -0.01 -0.01 0.04 25 6 0.01 -0.05 -0.00 -0.00 -0.07 0.04 0.01 -0.01 -0.05 26 6 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.04 27 6 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.00 -0.00 0.00 28 6 -0.00 0.02 0.00 -0.01 0.08 -0.02 0.00 -0.07 0.03 29 6 -0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.00 0.02 0.01 30 6 0.00 -0.00 -0.02 0.01 -0.02 -0.02 -0.00 0.02 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 32 1 -0.05 0.32 0.42 -0.00 0.01 0.00 -0.02 0.05 0.07 33 1 -0.03 0.11 0.23 -0.00 -0.02 -0.02 -0.01 0.02 0.08 34 1 0.03 0.01 0.04 -0.01 0.01 -0.01 0.00 0.01 0.01 35 1 0.00 -0.03 0.00 0.01 0.04 0.02 0.01 0.04 0.03 36 1 -0.09 -0.06 0.35 -0.02 -0.02 0.09 -0.09 -0.06 0.32 37 1 0.00 0.01 -0.03 -0.00 0.02 0.02 0.00 0.00 -0.01 38 1 0.03 0.03 -0.16 0.08 0.08 -0.45 -0.05 -0.04 0.25 39 1 0.02 -0.06 -0.05 0.08 -0.28 -0.23 -0.06 0.21 0.18 40 1 -0.03 -0.01 0.14 -0.07 -0.07 0.37 0.03 0.06 -0.19 41 1 -0.03 0.13 0.09 -0.08 0.27 0.21 0.03 -0.09 -0.09 42 1 -0.03 0.02 0.06 0.05 -0.01 -0.09 0.26 -0.05 -0.13 43 1 -0.30 0.00 0.26 0.10 0.01 -0.03 0.43 0.02 -0.32 91 92 93 A A A Frequencies -- 1345.4588 1363.4059 1369.6927 Red. masses -- 1.7139 2.2078 4.5161 Frc consts -- 1.8280 2.4180 4.9918 IR Inten -- 58.2759 33.8190 44.7096 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 8 -0.02 0.01 0.01 -0.03 0.03 0.00 0.02 -0.02 -0.01 5 1 0.04 -0.29 -0.01 0.04 -0.33 -0.03 -0.03 0.21 0.02 6 7 0.01 0.04 -0.06 -0.02 -0.04 0.09 0.01 0.01 -0.03 7 7 0.01 0.03 -0.06 -0.01 -0.03 0.06 0.00 0.00 -0.02 8 7 0.00 -0.07 0.08 0.04 0.07 -0.16 -0.02 -0.02 0.06 9 7 0.00 -0.03 -0.01 -0.01 -0.02 0.07 -0.05 -0.04 0.24 10 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 11 6 -0.00 -0.03 0.02 0.00 0.02 -0.00 0.00 0.00 0.00 12 6 -0.01 -0.00 0.05 0.01 0.01 -0.05 -0.00 -0.00 0.01 13 6 -0.09 0.03 0.03 -0.10 -0.00 0.11 0.08 -0.00 -0.08 14 6 0.04 0.03 -0.06 0.06 -0.04 -0.01 -0.05 0.02 0.09 15 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.03 0.01 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 17 6 0.00 -0.02 0.01 0.01 0.02 0.01 -0.02 0.06 -0.04 18 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.02 20 6 0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.00 0.06 -0.01 21 6 -0.01 0.00 0.04 -0.00 0.00 -0.00 0.02 -0.00 -0.07 22 6 -0.01 -0.00 0.04 0.01 -0.01 -0.04 0.04 -0.06 -0.15 23 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.02 -0.10 -0.04 24 6 0.00 0.05 -0.04 0.00 0.07 -0.03 -0.00 0.20 -0.06 25 6 -0.01 0.02 0.01 -0.00 0.04 -0.02 -0.00 0.16 -0.09 26 6 -0.00 -0.02 0.03 -0.00 -0.02 0.01 0.00 -0.07 0.04 27 6 -0.00 -0.01 0.01 -0.00 -0.02 0.01 0.00 -0.08 0.03 28 6 -0.00 0.06 -0.02 -0.00 0.06 -0.02 -0.01 0.22 -0.07 29 6 0.00 -0.02 -0.00 0.00 -0.02 0.00 -0.00 -0.06 0.03 30 6 0.00 -0.02 -0.00 0.00 -0.03 -0.00 0.01 -0.10 -0.01 31 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 32 1 -0.01 0.05 0.06 -0.00 0.05 0.02 0.01 -0.05 -0.02 33 1 -0.01 0.04 0.13 0.03 -0.08 -0.22 -0.01 0.04 0.10 34 1 -0.02 0.00 -0.02 0.02 0.00 0.05 0.05 -0.03 0.08 35 1 -0.00 -0.00 -0.02 0.01 0.01 0.01 -0.02 -0.06 0.00 36 1 0.05 0.03 -0.22 -0.02 -0.01 0.06 -0.02 -0.02 0.06 37 1 -0.00 -0.00 0.03 -0.01 0.01 0.04 -0.04 0.04 0.16 38 1 0.02 0.00 -0.11 0.00 -0.02 0.01 -0.01 -0.09 0.11 39 1 0.04 -0.15 -0.11 0.02 -0.10 -0.05 0.06 -0.27 -0.11 40 1 -0.03 -0.05 0.15 -0.02 -0.04 0.11 -0.06 -0.12 0.34 41 1 -0.01 0.04 0.05 -0.00 -0.00 0.02 0.00 -0.06 0.03 42 1 0.24 -0.07 0.03 0.64 -0.09 -0.48 -0.44 0.07 0.28 43 1 0.58 0.00 -0.53 0.01 0.13 0.17 -0.22 -0.07 0.09 94 95 96 A A A Frequencies -- 1382.4880 1398.9135 1409.3724 Red. masses -- 6.2836 8.6448 5.0109 Frc consts -- 7.0759 9.9675 5.8643 IR Inten -- 11.5047 155.8420 18.0532 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 0.02 -0.20 -0.04 0.01 -0.05 0.01 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.04 0.09 -0.23 7 7 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.11 0.18 8 7 -0.00 0.00 0.02 -0.00 -0.02 0.00 0.00 0.13 0.02 9 7 0.01 -0.01 -0.04 -0.03 -0.14 0.18 -0.00 -0.00 0.01 10 7 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.23 -0.23 12 6 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.05 -0.12 0.30 13 6 -0.03 -0.00 0.00 0.03 0.01 -0.02 0.01 -0.03 -0.02 14 6 0.02 0.05 -0.04 0.02 -0.01 0.01 0.01 -0.01 0.02 15 6 0.03 -0.28 0.08 0.01 0.08 0.00 -0.00 0.00 -0.01 16 6 0.04 -0.11 0.08 -0.02 -0.01 -0.03 -0.00 0.01 -0.00 17 6 -0.10 0.34 -0.19 0.01 -0.05 0.02 0.01 -0.01 0.01 18 6 0.02 -0.16 0.05 0.00 0.04 -0.00 0.00 0.01 0.00 19 6 0.05 -0.08 0.08 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 20 6 -0.03 0.35 -0.11 0.00 -0.04 0.02 0.00 -0.01 0.00 21 6 -0.01 -0.02 0.03 -0.02 -0.03 0.06 -0.00 -0.00 -0.00 22 6 -0.01 0.01 0.02 0.03 0.01 -0.11 0.00 0.00 -0.01 23 6 -0.00 0.01 0.01 0.01 -0.14 0.01 0.00 -0.00 -0.00 24 6 0.00 -0.01 -0.01 0.01 0.37 -0.17 -0.00 0.01 -0.00 25 6 0.00 -0.07 0.04 0.01 -0.30 0.13 0.00 -0.00 -0.00 26 6 0.00 0.02 -0.02 0.03 0.04 -0.17 0.00 -0.00 -0.00 27 6 -0.01 0.04 0.00 -0.06 0.23 0.14 -0.00 0.00 0.00 28 6 0.00 -0.07 0.02 0.01 -0.28 0.11 -0.00 0.00 0.00 29 6 0.00 0.02 -0.03 0.04 0.08 -0.26 0.00 0.00 -0.00 30 6 -0.01 0.04 0.01 -0.04 0.15 0.10 -0.00 0.00 0.00 31 6 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 32 1 -0.00 0.02 0.00 0.00 -0.01 -0.01 -0.00 0.43 0.09 33 1 0.00 -0.03 0.00 0.00 0.01 -0.01 0.02 -0.44 -0.19 34 1 0.27 -0.13 0.49 -0.02 -0.01 -0.04 -0.01 0.01 -0.01 35 1 0.03 -0.25 0.00 -0.04 -0.03 -0.02 0.00 0.01 0.00 36 1 0.07 0.01 -0.17 0.04 -0.00 -0.18 -0.01 -0.01 0.03 37 1 0.01 -0.02 -0.03 -0.00 -0.12 0.07 -0.00 0.00 0.00 38 1 0.01 0.03 -0.07 0.03 0.06 -0.21 -0.00 -0.00 0.00 39 1 -0.00 0.04 -0.00 0.06 -0.17 -0.19 0.00 -0.00 -0.00 40 1 0.01 0.03 -0.04 -0.05 -0.01 0.24 -0.00 -0.00 0.01 41 1 -0.01 0.04 0.01 -0.04 0.16 0.11 -0.00 0.00 0.00 42 1 0.05 -0.03 0.02 -0.11 0.02 0.09 0.09 0.01 -0.41 43 1 0.14 0.03 -0.10 -0.12 -0.02 0.07 -0.21 -0.08 0.11 97 98 99 A A A Frequencies -- 1424.2232 1444.3231 1463.2274 Red. masses -- 4.0519 1.3402 3.7509 Frc consts -- 4.8424 1.6472 4.7316 IR Inten -- 120.2537 33.7070 13.6591 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 0.03 0.01 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.01 0.12 0.01 -0.00 0.04 0.01 0.00 -0.01 -0.00 6 7 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.00 -0.00 0.01 7 7 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.01 8 7 0.01 -0.02 -0.03 -0.02 0.06 0.05 0.00 -0.02 -0.02 9 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.04 0.08 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 12 6 -0.00 0.02 0.00 0.00 -0.04 -0.01 -0.00 0.02 0.01 13 6 0.01 0.03 0.05 -0.02 -0.04 -0.09 0.00 0.01 -0.00 14 6 -0.04 -0.05 -0.04 -0.02 -0.01 -0.01 0.00 0.01 0.00 15 6 0.15 0.15 0.19 0.02 0.01 0.03 -0.00 -0.00 -0.01 16 6 -0.08 -0.11 -0.11 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 17 6 -0.10 -0.06 -0.14 -0.00 -0.01 -0.00 0.01 0.00 0.01 18 6 0.11 0.21 0.16 0.02 0.04 0.03 -0.00 -0.00 -0.00 19 6 -0.05 -0.12 -0.05 -0.02 -0.02 -0.03 -0.00 0.00 -0.01 20 6 -0.07 0.00 -0.10 -0.01 -0.00 -0.01 0.01 -0.00 0.01 21 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.03 22 6 0.00 0.00 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.06 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.03 24 6 0.00 -0.02 0.01 0.00 -0.00 -0.00 0.02 0.09 -0.11 25 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.08 0.06 26 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.05 0.07 0.22 27 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.05 -0.05 -0.20 28 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.09 0.03 29 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.05 0.08 0.19 30 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.05 -0.07 -0.20 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 32 1 -0.00 0.02 0.01 0.00 -0.05 -0.03 -0.00 0.03 0.01 33 1 0.00 -0.00 -0.04 -0.01 -0.01 0.07 0.01 -0.00 -0.03 34 1 0.07 -0.14 0.13 0.04 -0.01 0.06 0.01 0.00 0.02 35 1 -0.12 -0.62 -0.22 -0.00 -0.07 -0.02 0.00 0.02 0.01 36 1 -0.01 -0.00 0.07 0.00 -0.00 0.02 0.02 -0.01 -0.08 37 1 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.06 -0.04 38 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.07 0.20 -0.45 39 1 -0.00 0.02 0.01 -0.00 0.00 -0.00 -0.06 0.36 0.10 40 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.05 0.20 -0.37 41 1 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.07 0.38 0.13 42 1 -0.09 0.11 -0.28 0.42 -0.26 0.44 -0.04 0.01 0.07 43 1 -0.09 -0.27 -0.17 0.15 0.58 0.39 -0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1471.2491 1478.1004 1480.7484 Red. masses -- 2.9999 4.4406 4.3351 Frc consts -- 3.8259 5.7161 5.6003 IR Inten -- 37.2892 236.2948 389.4584 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.03 0.03 -0.02 -0.03 -0.03 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 4 8 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 0.01 -0.06 -0.01 0.00 -0.01 0.04 0.00 -0.01 -0.02 6 7 0.01 0.03 -0.05 0.00 0.00 -0.01 -0.00 -0.00 -0.00 7 7 0.02 -0.09 -0.09 0.00 -0.01 -0.01 0.00 -0.00 -0.00 8 7 -0.03 0.22 0.19 -0.01 0.03 0.02 0.00 0.00 0.00 9 7 -0.00 -0.01 0.01 0.02 0.00 -0.09 0.02 0.02 -0.10 10 7 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 11 6 -0.01 0.08 0.08 -0.00 0.01 0.01 -0.00 0.00 0.00 12 6 0.01 -0.18 -0.07 0.00 -0.02 -0.00 0.00 -0.00 -0.00 13 6 0.01 -0.05 -0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 14 6 0.03 -0.02 -0.01 0.00 -0.03 -0.01 0.00 0.01 0.00 15 6 -0.00 0.00 -0.00 -0.02 0.09 -0.03 0.03 -0.05 0.04 16 6 -0.00 0.00 -0.01 0.09 -0.02 0.15 -0.09 0.00 -0.15 17 6 0.01 0.01 0.01 -0.09 -0.08 -0.14 0.08 0.09 0.12 18 6 -0.00 -0.01 -0.00 -0.05 0.00 -0.07 0.04 -0.02 0.06 19 6 -0.00 0.00 -0.00 0.13 -0.00 0.20 -0.12 -0.00 -0.17 20 6 0.01 -0.00 0.01 -0.08 -0.02 -0.12 0.08 0.02 0.11 21 6 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.00 0.01 0.01 22 6 -0.00 -0.01 0.02 -0.01 0.00 0.05 -0.01 0.00 0.02 23 6 -0.00 0.01 0.01 0.03 -0.14 -0.09 0.04 -0.15 -0.11 24 6 0.01 0.01 -0.04 -0.06 0.14 0.21 -0.07 0.13 0.25 25 6 -0.00 -0.00 0.01 0.01 -0.04 -0.03 0.01 -0.03 -0.04 26 6 -0.00 0.00 0.02 0.00 0.03 -0.04 0.01 0.03 -0.06 27 6 0.00 0.00 -0.01 0.01 -0.05 -0.02 0.01 -0.06 -0.01 28 6 0.00 -0.01 -0.00 -0.01 -0.01 0.07 -0.02 0.00 0.08 29 6 -0.00 0.00 0.01 -0.01 0.06 -0.01 -0.00 0.06 -0.02 30 6 0.00 0.00 -0.01 0.03 -0.08 -0.07 0.02 -0.09 -0.07 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.01 -0.28 -0.10 0.00 -0.03 -0.01 0.00 -0.01 -0.00 33 1 -0.05 0.00 0.29 -0.00 -0.01 0.02 -0.00 0.00 0.01 34 1 0.01 0.00 0.02 -0.26 -0.03 -0.46 0.24 0.01 0.42 35 1 0.01 0.02 0.01 -0.12 -0.14 -0.14 0.10 0.13 0.13 36 1 -0.01 0.01 0.03 -0.02 0.01 0.10 0.02 0.01 -0.07 37 1 0.01 -0.02 -0.03 -0.07 0.11 0.28 -0.08 0.14 0.32 38 1 0.01 0.02 -0.05 -0.03 0.02 0.11 -0.04 0.00 0.17 39 1 0.00 0.01 -0.01 -0.06 0.20 0.18 -0.07 0.21 0.21 40 1 0.01 0.01 -0.04 -0.04 0.04 0.18 -0.05 0.03 0.23 41 1 -0.00 0.01 -0.00 -0.06 0.22 0.16 -0.06 0.22 0.18 42 1 0.06 0.08 -0.73 0.15 -0.06 0.01 -0.08 0.04 -0.07 43 1 -0.19 -0.27 -0.06 0.02 0.11 0.08 -0.04 -0.09 -0.05 103 104 105 A A A Frequencies -- 1552.8963 1556.5338 1565.9310 Red. masses -- 4.1977 4.1325 5.1524 Frc consts -- 5.9641 5.8991 7.4440 IR Inten -- 59.1638 104.0075 137.4051 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 5 1 0.00 -0.03 0.00 -0.00 0.02 0.00 -0.01 0.04 -0.00 6 7 0.01 -0.03 -0.09 0.03 -0.05 -0.17 0.01 -0.01 -0.04 7 7 0.01 -0.05 -0.05 0.01 -0.10 -0.08 0.00 -0.02 -0.01 8 7 0.01 0.00 -0.04 0.02 -0.01 -0.12 0.01 -0.01 -0.04 9 7 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.00 -0.03 0.02 10 7 0.01 -0.01 -0.02 -0.00 0.01 0.02 0.01 -0.01 -0.02 11 6 -0.01 0.10 0.09 -0.02 0.20 0.16 -0.00 0.03 0.03 12 6 -0.02 0.03 0.13 -0.04 0.07 0.28 -0.01 0.02 0.06 13 6 0.01 -0.01 0.00 -0.00 -0.01 0.02 -0.01 0.00 0.01 14 6 0.03 0.01 -0.04 -0.01 0.00 0.02 -0.03 -0.01 0.03 15 6 -0.03 -0.07 -0.04 0.01 0.01 0.01 0.05 0.17 0.06 16 6 0.01 0.05 0.01 -0.00 -0.01 -0.00 -0.02 -0.09 -0.02 17 6 0.01 -0.09 0.02 -0.00 0.02 -0.01 -0.01 0.18 -0.05 18 6 0.00 0.07 0.00 0.00 -0.01 0.00 -0.02 -0.15 -0.02 19 6 0.01 -0.02 0.02 -0.00 0.01 -0.01 -0.00 0.05 -0.01 20 6 -0.00 0.06 -0.02 0.00 -0.01 0.01 -0.00 -0.14 0.03 21 6 -0.06 -0.07 0.21 0.02 0.02 -0.07 0.05 0.06 -0.19 22 6 0.05 0.07 -0.21 -0.01 -0.02 0.06 -0.05 -0.05 0.20 23 6 -0.01 0.05 0.03 0.01 -0.03 -0.02 -0.01 0.05 0.03 24 6 0.02 -0.11 -0.04 -0.02 0.05 0.05 0.05 -0.03 -0.19 25 6 -0.03 0.06 0.13 0.02 -0.04 -0.09 -0.05 0.10 0.16 26 6 0.02 0.05 -0.10 -0.01 -0.03 0.06 0.01 0.03 -0.06 27 6 0.02 -0.10 -0.04 -0.01 0.06 0.03 0.02 -0.07 -0.06 28 6 -0.03 0.06 0.11 0.02 -0.03 -0.08 -0.03 0.00 0.14 29 6 0.02 0.03 -0.10 -0.01 -0.03 0.07 0.02 0.06 -0.14 30 6 0.01 -0.08 -0.02 -0.01 0.06 0.02 0.02 -0.11 -0.02 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 0.01 -0.26 -0.09 0.03 -0.48 -0.18 0.00 -0.09 -0.03 33 1 0.02 -0.16 -0.17 0.05 -0.32 -0.36 0.01 -0.06 -0.08 34 1 -0.02 0.05 -0.05 0.01 -0.01 0.01 0.02 -0.11 0.06 35 1 -0.03 -0.04 -0.05 0.01 0.01 0.01 0.05 0.08 0.10 36 1 0.09 -0.02 -0.31 -0.03 0.00 0.10 -0.09 0.02 0.30 37 1 0.02 -0.01 -0.06 -0.01 0.02 0.06 0.04 -0.09 -0.17 38 1 -0.08 -0.03 0.39 0.05 0.02 -0.24 -0.06 -0.02 0.31 39 1 -0.07 0.21 0.23 0.05 -0.14 -0.15 -0.07 0.22 0.19 40 1 -0.06 -0.04 0.32 0.04 0.02 -0.22 -0.07 -0.02 0.36 41 1 -0.07 0.19 0.21 0.05 -0.13 -0.15 -0.07 0.20 0.24 42 1 -0.03 0.00 0.00 0.02 -0.02 0.05 0.05 -0.02 0.03 43 1 -0.05 0.00 0.05 -0.03 0.06 0.11 0.02 0.04 0.03 106 107 108 A A A Frequencies -- 1573.1554 1616.5680 1649.3862 Red. masses -- 8.4924 7.0183 8.4421 Frc consts -- 12.3829 10.8061 13.5315 IR Inten -- 575.0033 0.4025 229.3580 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 3 9 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 4 8 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.02 0.01 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 0.05 -0.00 -0.00 0.03 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 0.02 -0.05 -0.08 0.00 -0.00 -0.01 0.02 0.01 -0.02 15 6 0.08 0.35 0.08 0.00 0.01 0.00 -0.12 -0.01 -0.17 16 6 -0.05 -0.17 -0.05 -0.00 -0.00 -0.00 0.23 -0.04 0.36 17 6 -0.01 0.30 -0.05 0.00 0.00 0.00 -0.16 0.14 -0.27 18 6 -0.06 -0.28 -0.08 -0.00 -0.01 -0.01 0.13 0.08 0.19 19 6 0.05 0.09 0.06 0.01 0.00 0.01 -0.22 0.02 -0.34 20 6 -0.02 -0.25 0.02 -0.00 -0.00 -0.00 0.13 -0.17 0.23 21 6 -0.09 -0.08 0.29 -0.02 -0.02 0.05 -0.01 -0.01 0.05 22 6 0.07 0.09 -0.28 0.02 0.01 -0.06 0.01 0.01 -0.03 23 6 -0.00 0.02 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.01 24 6 -0.02 -0.07 0.12 -0.00 -0.09 0.05 -0.00 0.01 0.01 25 6 0.02 -0.06 -0.06 -0.01 0.37 -0.16 0.00 -0.00 -0.01 26 6 0.00 0.00 -0.01 -0.01 -0.19 0.17 -0.00 -0.00 0.01 27 6 -0.01 0.01 0.03 -0.04 0.27 0.04 0.00 -0.00 -0.00 28 6 0.01 0.04 -0.08 0.02 -0.33 0.09 -0.00 -0.00 0.00 29 6 -0.01 -0.04 0.09 0.01 0.16 -0.14 0.00 0.00 -0.01 30 6 -0.01 0.06 0.01 0.03 -0.24 -0.02 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.02 -0.19 0.09 0.00 -0.00 0.00 -0.25 -0.05 -0.42 35 1 0.04 0.19 0.17 -0.00 0.01 0.00 0.02 -0.25 0.06 36 1 0.09 -0.02 -0.33 0.02 -0.00 -0.07 0.01 0.01 -0.11 37 1 -0.02 0.05 0.07 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 0.01 0.00 -0.06 0.09 -0.12 -0.35 0.00 0.00 -0.01 39 1 0.02 -0.09 -0.05 0.09 -0.18 -0.34 -0.00 0.00 -0.00 40 1 0.04 -0.00 -0.18 -0.06 0.11 0.23 -0.00 -0.00 0.01 41 1 0.04 -0.09 -0.12 -0.06 0.07 0.25 0.00 -0.00 -0.00 42 1 0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.05 0.02 -0.01 43 1 -0.04 0.02 0.04 -0.01 -0.00 0.00 0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1671.7566 2320.5301 3093.9324 Red. masses -- 6.0336 12.6675 1.0646 Frc consts -- 9.9351 40.1899 6.0044 IR Inten -- 40.3394 156.8018 15.0211 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 7 0.00 -0.01 -0.02 0.13 -0.19 -0.53 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.01 -0.00 0.00 -0.00 26 6 -0.07 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.07 -0.02 -0.30 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.17 0.25 -0.00 0.01 0.01 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.19 0.27 0.74 0.00 -0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.06 0.14 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.32 0.13 -0.00 0.01 -0.00 0.00 0.00 -0.00 40 1 -0.05 -0.15 0.33 -0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.07 -0.33 -0.13 -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 0.41 0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.44 -0.55 0.55 112 113 114 A A A Frequencies -- 3167.0384 3195.6998 3200.2969 Red. masses -- 1.0886 1.1025 1.0874 Frc consts -- 6.4334 6.6337 6.5618 IR Inten -- 122.9680 0.1729 9.7406 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.09 0.01 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 35 1 0.52 -0.46 0.71 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.13 0.83 0.12 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.33 0.39 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.07 0.01 41 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.03 42 1 -0.00 -0.00 -0.00 0.24 0.86 0.16 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.21 0.25 -0.26 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3208.7326 3217.8664 3225.0964 Red. masses -- 1.0890 1.0960 1.0954 Frc consts -- 6.6061 6.6862 6.7127 IR Inten -- 4.1587 19.4409 3.9478 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 0.00 0.01 0.05 -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 0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 0.00 0.00 -0.01 0.01 0.05 -0.06 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.01 0.00 38 1 0.01 -0.06 -0.01 0.08 -0.50 -0.07 -0.01 0.06 0.01 39 1 0.00 0.03 -0.04 -0.07 -0.54 0.65 0.01 0.06 -0.07 40 1 -0.13 0.85 0.13 0.01 -0.04 -0.01 0.07 -0.47 -0.08 41 1 -0.04 -0.31 0.37 -0.01 -0.06 0.07 -0.07 -0.55 0.66 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3230.7587 3234.7298 3253.7336 Red. masses -- 1.0875 1.0907 1.0958 Frc consts -- 6.6881 6.7243 6.8349 IR Inten -- 4.5399 6.4404 12.2936 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 -0.46 0.87 33 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.10 0.06 34 1 -0.00 -0.02 0.00 0.02 1.00 -0.01 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.05 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 -- 3263.5555 3269.7190 3815.1464 Red. masses -- 1.0932 1.0986 1.0662 Frc consts -- 6.8602 6.9203 9.1437 IR Inten -- 5.6682 0.3073 40.0749 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 0.00 5 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.98 0.19 -0.00 6 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.02 -0.05 0.10 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 0.86 -0.48 -0.00 -0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.07 0.81 -0.58 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5219.09024******************** X -0.18798 -0.58533 0.78870 Y 0.00811 0.80207 0.59718 Z 0.98214 -0.11865 0.14602 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01660 0.00274 0.00260 Rotational constants (GHZ): 0.34580 0.05701 0.05428 Zero-point vibrational energy 795259.1 (Joules/Mol) 190.07149 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.53 29.11 43.42 49.62 61.31 (Kelvin) 70.18 84.92 105.56 126.85 149.94 186.26 199.55 226.82 232.76 256.62 277.73 325.65 363.59 398.01 406.01 419.18 455.91 490.90 509.91 532.73 573.89 582.04 591.11 644.78 647.10 656.12 689.40 693.77 774.95 779.13 797.08 810.49 822.10 827.63 836.94 859.65 907.45 936.11 950.53 953.69 954.09 992.76 995.51 1050.09 1067.43 1105.37 1115.81 1135.40 1163.55 1194.63 1198.94 1207.88 1211.82 1220.62 1241.21 1268.58 1270.43 1301.56 1339.21 1347.31 1385.49 1387.10 1421.22 1433.34 1470.74 1487.28 1491.40 1493.24 1567.41 1639.82 1663.08 1676.89 1706.42 1729.53 1731.93 1758.57 1779.75 1788.38 1798.12 1810.32 1836.34 1877.15 1885.15 1906.55 1920.51 1935.82 1961.64 1970.68 1989.09 2012.72 2027.77 2049.14 2078.06 2105.26 2116.80 2126.66 2130.47 2234.27 2239.50 2253.03 2263.42 2325.88 2373.10 2405.28 3338.73 4451.48 4556.66 4597.90 4604.51 4616.65 4629.79 4640.19 4648.34 4654.05 4681.40 4695.53 4704.40 5489.14 Zero-point correction= 0.302898 (Hartree/Particle) Thermal correction to Energy= 0.327989 Thermal correction to Enthalpy= 0.328933 Thermal correction to Gibbs Free Energy= 0.244390 Sum of electronic and zero-point Energies= -1754.302496 Sum of electronic and thermal Energies= -1754.277406 Sum of electronic and thermal Enthalpies= -1754.276461 Sum of electronic and thermal Free Energies= -1754.361005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.816 96.211 177.937 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.950 Vibrational 204.039 90.249 96.983 Vibration 1 0.593 1.986 7.034 Vibration 2 0.593 1.986 6.611 Vibration 3 0.594 1.984 5.818 Vibration 4 0.594 1.983 5.553 Vibration 5 0.595 1.980 5.134 Vibration 6 0.595 1.978 4.866 Vibration 7 0.596 1.974 4.490 Vibration 8 0.599 1.967 4.061 Vibration 9 0.601 1.957 3.700 Vibration 10 0.605 1.946 3.374 Vibration 11 0.612 1.924 2.954 Vibration 12 0.614 1.915 2.822 Vibration 13 0.621 1.894 2.578 Vibration 14 0.622 1.889 2.529 Vibration 15 0.629 1.869 2.346 Vibration 16 0.635 1.850 2.199 Vibration 17 0.650 1.801 1.908 Vibration 18 0.664 1.758 1.712 Vibration 19 0.678 1.717 1.554 Vibration 20 0.681 1.707 1.520 Vibration 21 0.687 1.690 1.466 Vibration 22 0.704 1.641 1.326 Vibration 23 0.721 1.593 1.207 Vibration 24 0.730 1.566 1.147 Vibration 25 0.742 1.533 1.079 Vibration 26 0.765 1.473 0.967 Vibration 27 0.770 1.460 0.946 Vibration 28 0.775 1.447 0.924 Vibration 29 0.807 1.365 0.801 Vibration 30 0.809 1.361 0.797 Vibration 31 0.814 1.348 0.778 Vibration 32 0.836 1.296 0.712 Vibration 33 0.838 1.290 0.704 Vibration 34 0.894 1.165 0.568 Vibration 35 0.897 1.158 0.562 Vibration 36 0.909 1.131 0.536 Vibration 37 0.919 1.111 0.517 Vibration 38 0.928 1.093 0.502 Vibration 39 0.932 1.085 0.494 Vibration 40 0.938 1.071 0.482 Vibration 41 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.387754-112 -112.411443 -258.836913 Total V=0 0.816455D+27 26.911932 61.967014 Vib (Bot) 0.430286-128 -128.366243 -295.574196 Vib (Bot) 1 0.126663D+02 1.102650 2.538946 Vib (Bot) 2 0.102372D+02 1.010180 2.326026 Vib (Bot) 3 0.686104D+01 0.836390 1.925859 Vib (Bot) 4 0.600132D+01 0.778247 1.791980 Vib (Bot) 5 0.485429D+01 0.686125 1.579862 Vib (Bot) 6 0.423859D+01 0.627221 1.444230 Vib (Bot) 7 0.349909D+01 0.543956 1.252504 Vib (Bot) 8 0.280974D+01 0.448667 1.033094 Vib (Bot) 9 0.233277D+01 0.367871 0.847055 Vib (Bot) 10 0.196762D+01 0.293941 0.676824 Vib (Bot) 11 0.157497D+01 0.197273 0.454239 Vib (Bot) 12 0.146657D+01 0.166301 0.382923 Vib (Bot) 13 0.128328D+01 0.108321 0.249418 Vib (Bot) 14 0.124898D+01 0.096556 0.222327 Vib (Bot) 15 0.112674D+01 0.051825 0.119331 Vib (Bot) 16 0.103567D+01 0.015220 0.035045 Vib (Bot) 17 0.871579D+00 -0.059693 -0.137449 Vib (Bot) 18 0.771319D+00 -0.112766 -0.259653 Vib (Bot) 19 0.696236D+00 -0.157243 -0.362066 Vib (Bot) 20 0.680532D+00 -0.167152 -0.384881 Vib (Bot) 21 0.655894D+00 -0.183167 -0.421757 Vib (Bot) 22 0.594343D+00 -0.225963 -0.520298 Vib (Bot) 23 0.543811D+00 -0.264552 -0.609153 Vib (Bot) 24 0.519094D+00 -0.284754 -0.655670 Vib (Bot) 25 0.491610D+00 -0.308379 -0.710069 Vib (Bot) 26 0.447219D+00 -0.349479 -0.804706 Vib (Bot) 27 0.439123D+00 -0.357414 -0.822977 Vib (Bot) 28 0.430361D+00 -0.366167 -0.843131 Vib (Bot) 29 0.383237D+00 -0.416533 -0.959102 Vib (Bot) 30 0.381362D+00 -0.418663 -0.964007 Vib (Bot) 31 0.374204D+00 -0.426891 -0.982953 Vib (Bot) 32 0.349292D+00 -0.456812 -1.051848 Vib (Bot) 33 0.346189D+00 -0.460687 -1.060770 Vib (Bot) 34 0.294535D+00 -0.530864 -1.222359 Vib (Bot) 35 0.292150D+00 -0.534394 -1.230487 Vib (Bot) 36 0.282183D+00 -0.549470 -1.265201 Vib (Bot) 37 0.275012D+00 -0.560648 -1.290939 Vib (Bot) 38 0.268982D+00 -0.570277 -1.313111 Vib (Bot) 39 0.266168D+00 -0.574844 -1.323627 Vib (Bot) 40 0.261513D+00 -0.582507 -1.341273 Vib (Bot) 41 0.250557D+00 -0.601094 -1.384070 Vib (V=0) 0.906009D+11 10.957133 25.229730 Vib (V=0) 1 0.131762D+02 1.119790 2.578411 Vib (V=0) 2 0.107494D+02 1.031383 2.374848 Vib (V=0) 3 0.737923D+01 0.868011 1.998670 Vib (V=0) 4 0.652212D+01 0.814388 1.875199 Vib (V=0) 5 0.537997D+01 0.730780 1.682683 Vib (V=0) 6 0.476798D+01 0.678334 1.561922 Vib (V=0) 7 0.403464D+01 0.605804 1.394916 Vib (V=0) 8 0.335389D+01 0.525548 1.210120 Vib (V=0) 9 0.288575D+01 0.460259 1.059785 Vib (V=0) 10 0.253015D+01 0.403147 0.928280 Vib (V=0) 11 0.215244D+01 0.332930 0.766600 Vib (V=0) 12 0.204946D+01 0.311639 0.717574 Vib (V=0) 13 0.187724D+01 0.273521 0.629805 Vib (V=0) 14 0.184534D+01 0.266077 0.612666 Vib (V=0) 15 0.173270D+01 0.238723 0.549681 Vib (V=0) 16 0.165005D+01 0.217496 0.500803 Vib (V=0) 17 0.150481D+01 0.177483 0.408669 Vib (V=0) 18 0.141920D+01 0.152044 0.350095 Vib (V=0) 19 0.135717D+01 0.132635 0.305403 Vib (V=0) 20 0.134447D+01 0.128550 0.295997 Vib (V=0) 21 0.132474D+01 0.122131 0.281216 Vib (V=0) 22 0.127669D+01 0.106085 0.244269 Vib (V=0) 23 0.123874D+01 0.092979 0.214091 Vib (V=0) 24 0.122073D+01 0.086621 0.199453 Vib (V=0) 25 0.120120D+01 0.079615 0.183320 Vib (V=0) 26 0.117082D+01 0.068492 0.157708 Vib (V=0) 27 0.116545D+01 0.066495 0.153110 Vib (V=0) 28 0.115970D+01 0.064347 0.148165 Vib (V=0) 29 0.112998D+01 0.053069 0.122197 Vib (V=0) 30 0.112884D+01 0.052631 0.121188 Vib (V=0) 31 0.112452D+01 0.050968 0.117359 Vib (V=0) 32 0.110992D+01 0.045292 0.104290 Vib (V=0) 33 0.110815D+01 0.044599 0.102692 Vib (V=0) 34 0.108030D+01 0.033545 0.077241 Vib (V=0) 35 0.107910D+01 0.033060 0.076123 Vib (V=0) 36 0.107413D+01 0.031057 0.071512 Vib (V=0) 37 0.107064D+01 0.029644 0.068258 Vib (V=0) 38 0.106776D+01 0.028474 0.065563 Vib (V=0) 39 0.106643D+01 0.027933 0.064319 Vib (V=0) 40 0.106426D+01 0.027048 0.062279 Vib (V=0) 41 0.105927D+01 0.025005 0.057576 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.265337D+08 7.423797 17.093925 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000977 0.000000376 0.000000873 2 9 0.000001746 -0.000003355 -0.000000536 3 9 -0.000000796 -0.000000401 -0.000000757 4 8 0.000001438 -0.000000461 0.000000742 5 1 0.000001517 -0.000000973 0.000000519 6 7 0.000002302 -0.000000470 0.000001325 7 7 0.000000804 -0.000000194 0.000000508 8 7 0.000001195 0.000000141 0.000000864 9 7 -0.000000608 0.000000500 -0.000000123 10 7 -0.000003407 0.000002279 -0.000001179 11 6 0.000001556 -0.000000532 0.000000786 12 6 0.000001894 -0.000000128 0.000001303 13 6 0.000000646 0.000000408 0.000000621 14 6 0.000000574 -0.000000367 0.000000226 15 6 0.000000562 -0.000001204 -0.000000208 16 6 0.000001184 -0.000001967 -0.000000188 17 6 0.000001125 -0.000002600 -0.000000581 18 6 0.000000352 -0.000002690 -0.000001149 19 6 -0.000000267 -0.000001768 -0.000001177 20 6 -0.000000150 -0.000001183 -0.000000705 21 6 -0.000000025 -0.000000011 0.000000071 22 6 0.000000062 0.000000196 0.000000091 23 6 0.000000403 0.000000749 0.000000678 24 6 -0.000000392 0.000000796 0.000000079 25 6 -0.000001043 0.000001105 -0.000000140 26 6 -0.000000869 0.000001460 0.000000180 27 6 -0.000001462 0.000001734 -0.000000120 28 6 -0.000002275 0.000001727 -0.000000663 29 6 -0.000002457 0.000001378 -0.000000987 30 6 -0.000001855 0.000001105 -0.000000703 31 6 -0.000002906 0.000002030 -0.000000944 32 1 0.000001549 -0.000000776 0.000000667 33 1 0.000002335 0.000000038 0.000001619 34 1 0.000001791 -0.000001915 0.000000224 35 1 0.000000345 -0.000003234 -0.000001462 36 1 -0.000000646 -0.000000038 -0.000000460 37 1 0.000000719 0.000000976 0.000000975 38 1 -0.000000249 0.000001502 0.000000606 39 1 -0.000001328 0.000002025 0.000000127 40 1 -0.000003080 0.000001352 -0.000001422 41 1 -0.000001987 0.000000813 -0.000000930 42 1 -0.000000021 0.000000631 0.000000326 43 1 0.000000747 0.000000947 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001268 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000094 RMS 0.000000017 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 --- 0.00129 0.00379 0.00467 0.00595 0.00721 Eigenvalues --- 0.00858 0.01211 0.01311 0.01382 0.01449 Eigenvalues --- 0.01521 0.01686 0.01717 0.01814 0.01847 Eigenvalues --- 0.01937 0.01953 0.02226 0.02245 0.02293 Eigenvalues --- 0.02372 0.02449 0.02572 0.02643 0.02665 Eigenvalues --- 0.02693 0.02840 0.02913 0.03151 0.03375 Eigenvalues --- 0.03649 0.04131 0.04315 0.04480 0.05215 Eigenvalues --- 0.05707 0.05735 0.06248 0.06434 0.07087 Eigenvalues --- 0.07708 0.07741 0.08048 0.09487 0.10403 Eigenvalues --- 0.10624 0.10775 0.11058 0.11150 0.11486 Eigenvalues --- 0.11612 0.11744 0.11778 0.12582 0.12746 Eigenvalues --- 0.13210 0.14918 0.15374 0.15578 0.16538 Eigenvalues --- 0.17265 0.17701 0.17779 0.18068 0.19223 Eigenvalues --- 0.19372 0.19661 0.20128 0.20812 0.21580 Eigenvalues --- 0.22418 0.22986 0.23235 0.23614 0.25970 Eigenvalues --- 0.26230 0.28082 0.28553 0.29172 0.29674 Eigenvalues --- 0.30603 0.32444 0.32671 0.34340 0.34428 Eigenvalues --- 0.35011 0.35276 0.35492 0.36137 0.36309 Eigenvalues --- 0.36329 0.36527 0.36694 0.37013 0.37149 Eigenvalues --- 0.37259 0.37497 0.37509 0.37675 0.38412 Eigenvalues --- 0.39032 0.39772 0.40026 0.41582 0.41708 Eigenvalues --- 0.43117 0.43377 0.44466 0.46182 0.46464 Eigenvalues --- 0.46682 0.47021 0.47855 0.49429 0.50694 Eigenvalues --- 0.51169 0.51847 0.52423 0.52567 0.53656 Eigenvalues --- 0.57194 0.61022 1.20714 Angle between quadratic step and forces= 70.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000133 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 3.38286 -0.00000 0.00000 -0.00000 -0.00000 3.38286 R2 3.20530 -0.00000 0.00000 -0.00000 -0.00000 3.20530 R3 2.54478 0.00000 0.00000 0.00000 0.00000 2.54478 R4 2.58146 0.00000 0.00000 0.00000 0.00000 2.58146 R5 1.82666 -0.00000 0.00000 -0.00000 -0.00000 1.82666 R6 2.68129 -0.00000 0.00000 -0.00000 -0.00000 2.68129 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R9 2.57327 -0.00000 0.00000 -0.00000 -0.00000 2.57327 R10 2.50335 0.00000 0.00000 0.00000 0.00000 2.50335 R11 2.55486 0.00000 0.00000 0.00000 0.00000 2.55486 R12 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R13 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R14 2.54264 -0.00000 0.00000 -0.00000 -0.00000 2.54264 R15 2.20827 -0.00000 0.00000 -0.00000 -0.00000 2.20827 R16 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R17 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R18 2.92830 -0.00000 0.00000 0.00000 0.00000 2.92830 R19 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R20 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R21 2.95301 -0.00000 0.00000 -0.00000 -0.00000 2.95301 R22 2.78891 0.00000 0.00000 0.00000 0.00000 2.78891 R23 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R24 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R25 2.62423 0.00000 0.00000 0.00000 0.00000 2.62423 R26 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R27 2.64124 0.00000 0.00000 -0.00000 -0.00000 2.64124 R28 2.59617 0.00000 0.00000 0.00000 0.00000 2.59617 R29 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R30 2.58219 0.00000 0.00000 0.00000 0.00000 2.58219 R31 2.61146 -0.00000 0.00000 -0.00000 -0.00000 2.61146 R32 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R33 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R34 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R35 2.76986 0.00000 0.00000 0.00000 0.00000 2.76986 R36 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R37 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R38 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R39 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R42 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R43 2.69306 -0.00000 0.00000 -0.00000 -0.00000 2.69306 R44 2.61569 -0.00000 0.00000 -0.00000 -0.00000 2.61569 R45 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R46 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 A1 1.54816 -0.00000 0.00000 0.00000 0.00000 1.54816 A2 1.88829 -0.00000 0.00000 -0.00000 -0.00000 1.88829 A3 1.78218 0.00000 0.00000 0.00000 0.00000 1.78218 A4 1.77382 0.00000 0.00000 0.00000 0.00000 1.77382 A5 1.91528 -0.00000 0.00000 -0.00000 -0.00000 1.91528 A6 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A7 2.25784 -0.00000 0.00000 -0.00000 -0.00000 2.25784 A8 1.95536 -0.00000 0.00000 -0.00000 -0.00000 1.95536 A9 2.02329 -0.00000 0.00000 -0.00000 -0.00000 2.02329 A10 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A11 2.11372 -0.00000 0.00000 -0.00000 -0.00000 2.11372 A12 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A13 2.21754 -0.00000 0.00000 -0.00000 -0.00000 2.21754 A14 2.13559 0.00000 0.00000 0.00000 0.00000 2.13559 A15 1.94763 -0.00000 0.00000 -0.00000 -0.00000 1.94763 A16 1.88040 0.00000 0.00000 0.00000 0.00000 1.88040 A17 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A18 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A19 1.88408 0.00000 0.00000 -0.00000 -0.00000 1.88408 A20 1.91295 -0.00000 0.00000 0.00000 0.00000 1.91295 A21 1.81952 0.00000 0.00000 -0.00000 -0.00000 1.81952 A22 1.93853 0.00000 0.00000 0.00000 0.00000 1.93853 A23 1.95629 0.00000 0.00000 -0.00000 -0.00000 1.95629 A24 1.89782 -0.00000 0.00000 -0.00000 -0.00000 1.89782 A25 1.94122 -0.00000 0.00000 -0.00000 -0.00000 1.94121 A26 1.90855 0.00000 0.00000 0.00000 0.00000 1.90855 A27 2.09069 0.00000 0.00000 0.00000 0.00000 2.09069 A28 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A29 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A30 2.08265 -0.00000 0.00000 -0.00000 -0.00000 2.08265 A31 2.12313 0.00000 0.00000 0.00000 0.00000 2.12313 A32 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A33 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A34 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A35 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A36 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A37 2.07869 -0.00000 0.00000 0.00000 0.00000 2.07869 A38 2.15605 -0.00000 0.00000 -0.00000 -0.00000 2.15605 A39 2.13387 -0.00000 0.00000 -0.00000 -0.00000 2.13387 A40 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A41 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A42 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 A43 2.23412 -0.00000 0.00000 -0.00000 -0.00000 2.23412 A44 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 A45 2.00499 0.00000 0.00000 0.00000 0.00000 2.00499 A46 1.96528 0.00000 0.00000 0.00000 0.00000 1.96528 A47 2.18492 0.00000 0.00000 0.00000 0.00000 2.18492 A48 2.13163 -0.00000 0.00000 -0.00000 -0.00000 2.13163 A49 1.95048 0.00000 0.00000 0.00000 0.00000 1.95048 A50 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A51 2.23309 -0.00000 0.00000 -0.00000 -0.00000 2.23309 A52 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 2.18353 -0.00000 0.00000 -0.00000 -0.00000 2.18353 A55 2.12195 -0.00000 0.00000 0.00000 0.00000 2.12195 A56 2.08575 0.00000 0.00000 0.00000 0.00000 2.08575 A57 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A58 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A59 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A60 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A61 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A62 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A63 2.08921 -0.00000 0.00000 -0.00000 -0.00000 2.08921 A64 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A67 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A68 2.08848 -0.00000 0.00000 0.00000 0.00000 2.08848 A69 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A70 2.10761 -0.00000 0.00000 0.00000 0.00000 2.10761 A71 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A72 2.10234 0.00000 0.00000 -0.00000 -0.00000 2.10234 A73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 A74 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 D1 -0.01368 0.00000 0.00000 0.00000 0.00000 -0.01368 D2 3.07280 0.00000 0.00000 0.00000 0.00000 3.07281 D3 0.00467 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D4 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D5 -2.98175 0.00000 0.00000 0.00000 0.00000 -2.98175 D6 -0.94080 -0.00000 0.00000 0.00000 0.00000 -0.94080 D7 1.19993 0.00000 0.00000 0.00000 0.00000 1.19993 D8 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D9 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D10 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01327 D11 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D12 -0.01443 -0.00000 0.00000 -0.00000 -0.00000 -0.01443 D13 -3.02628 -0.00000 0.00000 0.00000 0.00000 -3.02628 D14 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D15 -3.12548 0.00000 0.00000 0.00000 0.00000 -3.12548 D16 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D17 -3.12640 0.00000 0.00000 0.00000 0.00000 -3.12640 D18 3.01519 0.00000 0.00000 0.00000 0.00000 3.01519 D19 -0.12966 -0.00000 0.00000 -0.00000 -0.00000 -0.12966 D20 1.71536 -0.00000 0.00000 -0.00000 -0.00000 1.71536 D21 -0.40064 -0.00000 0.00000 -0.00000 -0.00000 -0.40064 D22 -2.48139 -0.00000 0.00000 -0.00000 -0.00000 -2.48140 D23 -1.26807 0.00000 0.00000 -0.00000 -0.00000 -1.26807 D24 2.89911 0.00000 0.00000 -0.00000 -0.00000 2.89911 D25 0.81836 -0.00000 0.00000 -0.00000 -0.00000 0.81836 D26 0.01909 -0.00000 0.00000 -0.00000 -0.00000 0.01909 D27 -3.06931 -0.00000 0.00000 -0.00000 -0.00000 -3.06932 D28 -0.01587 -0.00000 0.00000 0.00000 0.00000 -0.01587 D29 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D30 1.18933 -0.00000 0.00000 -0.00000 -0.00000 1.18933 D31 -0.87965 0.00000 0.00000 -0.00000 -0.00000 -0.87965 D32 -2.98226 -0.00000 0.00000 -0.00000 -0.00000 -2.98226 D33 -3.00418 -0.00000 0.00000 0.00000 0.00000 -3.00418 D34 1.21002 0.00000 0.00000 -0.00000 -0.00000 1.21002 D35 -0.89259 -0.00000 0.00000 -0.00000 -0.00000 -0.89259 D36 -0.91441 -0.00000 0.00000 0.00000 0.00000 -0.91441 D37 -2.98339 0.00000 0.00000 0.00000 0.00000 -2.98339 D38 1.19718 0.00000 0.00000 -0.00000 -0.00000 1.19718 D39 -0.09162 0.00000 0.00000 -0.00000 -0.00000 -0.09162 D40 -3.10623 0.00000 0.00000 -0.00000 -0.00000 -3.10623 D41 1.90081 -0.00000 0.00000 -0.00000 -0.00000 1.90081 D42 -1.11380 0.00000 0.00000 -0.00000 -0.00000 -1.11380 D43 -2.25970 -0.00000 0.00000 -0.00000 -0.00000 -2.25970 D44 1.00888 -0.00000 0.00000 -0.00000 -0.00000 1.00888 D45 0.21306 -0.00000 0.00000 0.00000 0.00000 0.21306 D46 -2.94899 -0.00000 0.00000 0.00000 0.00000 -2.94899 D47 -1.81621 -0.00000 0.00000 0.00000 0.00000 -1.81621 D48 1.30492 -0.00000 0.00000 0.00000 0.00000 1.30492 D49 2.37070 0.00000 0.00000 0.00000 0.00000 2.37070 D50 -0.79135 0.00000 0.00000 0.00000 0.00000 -0.79135 D51 -3.03520 0.00000 0.00000 -0.00000 -0.00000 -3.03520 D52 0.03865 -0.00000 0.00000 -0.00000 -0.00000 0.03865 D53 -0.01752 -0.00000 0.00000 -0.00000 -0.00000 -0.01752 D54 3.05633 -0.00000 0.00000 -0.00000 -0.00000 3.05633 D55 -0.00899 -0.00000 0.00000 -0.00000 -0.00000 -0.00899 D56 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D57 -3.02496 0.00000 0.00000 0.00000 0.00000 -3.02496 D58 0.05158 0.00000 0.00000 0.00000 0.00000 0.05158 D59 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D60 -0.04146 0.00000 0.00000 0.00000 0.00000 -0.04146 D61 0.07126 0.00000 0.00000 0.00000 0.00000 0.07126 D62 -3.11717 0.00000 0.00000 0.00000 0.00000 -3.11717 D63 -3.12379 -0.00000 0.00000 -0.00000 -0.00000 -3.12379 D64 0.06552 -0.00000 0.00000 -0.00000 -0.00000 0.06552 D65 0.06510 -0.00000 0.00000 -0.00000 -0.00000 0.06510 D66 -3.02877 -0.00000 0.00000 -0.00000 -0.00000 -3.02877 D67 -0.03050 0.00000 0.00000 0.00000 0.00000 -0.03050 D68 3.06108 0.00000 0.00000 0.00000 0.00000 3.06108 D69 3.04742 -0.00000 0.00000 -0.00000 -0.00000 3.04742 D70 -0.02740 -0.00000 0.00000 -0.00000 -0.00000 -0.02740 D71 0.03809 0.00000 0.00000 -0.00000 -0.00000 0.03808 D72 3.11959 -0.00000 0.00000 -0.00000 -0.00000 3.11959 D73 -3.08343 0.00000 0.00000 -0.00000 -0.00000 -3.08343 D74 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D75 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D76 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D77 -3.12619 0.00000 0.00000 -0.00000 -0.00000 -3.12619 D78 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D79 -3.10371 -0.00000 0.00000 -0.00000 -0.00000 -3.10371 D80 0.03598 -0.00000 0.00000 -0.00000 -0.00000 0.03598 D81 0.04533 -0.00000 0.00000 -0.00000 -0.00000 0.04533 D82 -3.09817 -0.00000 0.00000 -0.00000 -0.00000 -3.09817 D83 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D84 0.00390 -0.00000 0.00000 -0.00000 -0.00000 0.00390 D85 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D86 -3.13580 -0.00000 0.00000 -0.00000 -0.00000 -3.13580 D87 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D88 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D89 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D90 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D93 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D94 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D95 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D96 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D97 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D98 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D99 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D102 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D103 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D105 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D106 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.422066D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7901 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6962 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3466 -DE/DX = 0.0 ! ! R4 R(3,20) 1.366 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9666 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4189 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3609 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3205 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3617 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3247 -DE/DX = 0.0 ! ! R11 R(8,12) 1.352 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4416 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3423 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3455 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1686 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0811 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5496 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0887 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0935 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5627 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4758 -DE/DX = 0.0 ! ! R23 R(15,16) 1.396 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3947 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3887 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3977 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3738 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0882 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3664 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3819 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3986 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0815 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4657 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4026 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4031 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3845 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0856 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4033 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0846 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4036 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4251 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3842 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0848 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0845 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.703 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.191 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1112 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6324 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7373 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.3907 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3644 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0341 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.9258 -DE/DX = 0.0 ! ! A10 A(6,11,32) 122.9643 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1074 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5837 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0557 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3603 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.5912 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.739 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.6345 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.3137 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9498 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.604 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2509 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.0699 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0873 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7373 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.2234 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.3517 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7878 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.1233 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.6975 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3268 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.6465 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9152 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.5908 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6017 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.7535 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.3061 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.1004 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.5327 -DE/DX = 0.0 ! ! A39 A(18,19,20) 122.2615 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.3738 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.9953 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.5236 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.0056 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.1077 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.8774 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6023 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.1868 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.1334 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7542 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2966 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9466 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.8965 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.9953 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.107 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5786 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5047 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9167 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8107 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.3975 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7914 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8437 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4534 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.7028 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.7756 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0189 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.2055 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8963 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.6608 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4429 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.757 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.7876 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.4554 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9302 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0029 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.7839 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.0587 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.2678 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7324 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8416 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.9037 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 68.7508 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2325 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6671 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.76 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.4374 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.8265 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.3932 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3689 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0771 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.057 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.1295 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.7577 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.4288 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.2827 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.9552 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -142.1734 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6551 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.107 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.8887 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.094 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.8588 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.909 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4755 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.1436 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.4003 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -170.8711 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.127 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.3291 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.1417 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3917 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.9356 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5936 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.2494 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.9739 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 108.9086 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.816 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4711 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8044 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 12.2077 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -168.9646 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0612 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.7664 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.8311 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.3412 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -173.9042 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.2144 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0036 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.115 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5153 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.7573 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.3174 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.9553 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.6919 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.3756 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.0827 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.601 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.9801 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.754 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.7301 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.5358 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7473 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.3867 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.6043 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.5697 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.1821 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.7396 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6676 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1101 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2961 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.8889 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1176 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4752 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.8294 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.0616 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 2.597 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -177.512 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9803 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2237 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0887 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6679 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9768 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.023 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0829 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9169 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.038 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9441 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7224 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1837 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0197 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9559 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8871 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.049 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0253 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9691 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9614 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.033 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0266 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9732 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.979 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0212 -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 0.280684D+01 0.713427D+01 0.237974D+02 x -0.936579D-01 -0.238055D+00 -0.794064D+00 y -0.254501D+01 -0.646877D+01 -0.215775D+02 z 0.118003D+01 0.299934D+01 0.100047D+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 0.511999D+03 0.758705D+02 0.844173D+02 aniso 0.745696D+03 0.110501D+03 0.122949D+03 xx 0.186986D+03 0.277085D+02 0.308298D+02 yx -0.391221D+02 -0.579730D+01 -0.645037D+01 yy 0.393110D+03 0.582529D+02 0.648151D+02 zx -0.258127D+02 -0.382505D+01 -0.425594D+01 zy -0.157316D+03 -0.233118D+02 -0.259379D+02 zz 0.955902D+03 0.141650D+03 0.157607D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.42981697 17.50375256 -3.12663599 9 -0.15155389 7.71374356 -11.75452105 9 5.26099537 16.24928145 -13.77194306 8 4.94759008 13.28531201 -6.31452776 1 3.15874544 13.19634331 -5.95564535 7 9.15079332 7.51217804 -9.60702025 7 8.86548861 10.85364156 -12.30198367 7 8.69953328 11.63191124 -9.85485137 7 3.61297849 21.14605601 -6.37312032 7 0.74266668 34.78685467 -2.84712300 6 9.14144063 8.38072693 -12.02757102 6 8.84813626 9.61351800 -8.29558952 6 8.11045050 14.22683336 -9.27083679 6 5.27091655 14.57249773 -8.64431457 6 3.66792965 13.31622212 -10.78265173 6 2.34608645 11.08658591 -10.29171643 6 1.12512011 9.85587029 -12.26177812 6 1.10444123 10.83749943 -14.71374485 6 2.46961830 13.00406146 -15.14080266 6 3.75268253 14.21844563 -13.25752577 6 4.60085552 17.27289201 -8.45225793 6 4.16730425 18.67224150 -6.29040974 6 3.81198336 20.46261170 -2.06014279 6 3.43211659 22.16130103 -4.04899319 6 2.85856650 24.85518814 -3.75546891 6 2.73914707 25.99660144 -1.36622333 6 2.19557204 28.54439781 -1.12384372 6 1.75854356 30.01234241 -3.28877125 6 1.87601707 28.88808819 -5.68835224 6 2.42077222 26.33925686 -5.90865744 6 1.20021154 32.63582432 -3.04757196 1 9.36125008 7.15683437 -13.64866155 1 8.73151462 9.79041459 -6.26503200 1 2.34402464 10.22602209 -8.43447912 1 -0.04158198 9.91518048 -16.15062543 1 4.45451968 18.32599565 -10.20504318 1 3.73445245 20.83987201 -0.05299821 1 3.08019140 24.89344173 0.32938924 1 2.10766135 29.41615197 0.72904084 1 1.53853703 30.02631283 -7.35952208 1 2.51663783 25.45319838 -7.75422142 1 8.62609162 15.36918152 -10.90238941 1 9.20404305 14.83386809 -7.62590649 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.280684D+01 0.713427D+01 0.237974D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.280684D+01 0.713427D+01 0.237974D+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 0.511999D+03 0.758705D+02 0.844173D+02 aniso 0.745696D+03 0.110501D+03 0.122949D+03 xx 0.188103D+03 0.278740D+02 0.310140D+02 yx -0.176094D+02 -0.260945D+01 -0.290340D+01 yy 0.737248D+03 0.109249D+03 0.121556D+03 zx 0.455383D+02 0.674807D+01 0.750825D+01 zy 0.316673D+03 0.469261D+02 0.522123D+02 zz 0.610646D+03 0.904884D+02 0.100682D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\25-Feb-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.2002336102,5.351653163 2,7.7811883973\F,0.0404726685,7.3610045255,1.0834266046\F,2.8418385204 ,10.1704551773,4.8256546258\O,2.5778512731,5.9351750379,5.0570394426\H ,1.6266433453,5.7633110006,5.0626062132\N,4.9235567437,6.1808225414,1. 6287298251\N,4.7826208664,8.2218944644,2.6274188653\N,4.6428874259,7.2 230614398,3.542335465\N,1.7845901638,7.7303979324,8.7921407304\N,0.050 8631975,9.1112961121,16.07095748\C,4.9515622266,7.5359335727,1.5067995 663\C,4.7166810373,6.0233535291,2.9233982641\C,4.2918414208,7.52785961 98,4.9069437977\C,2.7754436184,7.3362954962,5.1620442125\C,1.979762267 ,8.1003610133,4.0552368587\C,1.2972841963,7.3827429059,3.0713036783\C, 0.7003415345,8.0674583701,2.0209426987\C,0.721638283,9.4629751544,1.94 6080831\C,1.4266127072,10.135396961,2.9147262772\C,2.0581068786,9.4879 821141,3.9390403799\C,2.3873115038,7.8535821957,6.4886296277\C,2.10412 02112,7.1330802673,7.6333564436\C,1.8213637403,5.5063921852,9.42725008 04\C,1.6364755501,6.8435716275,9.7931330651\C,1.2976564729,7.309634430 4,11.1408742167\C,1.1794583896,6.418992161,12.2179760094\C,0.859038761 ,6.8766951982,13.4847716042\C,0.6496355503,8.2475731332,13.6997580338\ C,0.766793793,9.1470209757,12.6285557141\C,1.0874593125,8.6784823273,1 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Elapsed time: 0 days 0 hours 47 minutes 56.8 seconds. File lengths (MBytes): RWF= 1416 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 25 07:06:49 2023.