Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_IR.com Output=isavuconazole_2113413_M06L_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-87243.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= 87245. 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 26-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=(vtight, maxcycles=200) freq int=ultrafin e EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=0) IOp(3/176=15 81000) ---------------------------------------------------------------------- 1/6=200,7=1,18=20,19=15,26=4,38=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=1,71=1,74=-53,75=-5,124=31,174=1000000,176=1581000/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=200,7=1,18=20,19=15,26=4/3(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=1,71=1,74=-53,75=-5,124=31,174=1000000,176=1581000/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=200,7=1,18=20,19=15,26=4/3(-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=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 200 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.3458363901 Hartrees. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 19 forward-backward iterations EnCoef did 52 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. EnCoef did 36 forward-backward iterations EnCoef did 34 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.419D-15 EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RM06L) = -1754.59591865 A.U. after 33 cycles NFock= 33 Conv=0.85D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.61260 -24.53548 -24.53543 -19.04048 -14.28329 Alpha occ. eigenvalues -- -14.22302 -14.21454 -14.19799 -14.18263 -10.18311 Alpha occ. eigenvalues -- -10.16566 -10.16111 -10.15599 -10.14591 -10.13809 Alpha occ. eigenvalues -- -10.13622 -10.12908 -10.12839 -10.11824 -10.11674 Alpha occ. eigenvalues -- -10.11017 -10.10883 -10.10849 -10.10682 -10.10658 Alpha occ. eigenvalues -- -10.10628 -10.09874 -10.08797 -10.08517 -10.07630 Alpha occ. eigenvalues -- -7.96570 -5.87714 -5.87307 -5.86923 -1.20941 Alpha occ. eigenvalues -- -1.20490 -1.05711 -1.04223 -0.96413 -0.87876 Alpha occ. eigenvalues -- -0.87681 -0.85558 -0.84670 -0.81768 -0.80392 Alpha occ. eigenvalues -- -0.80311 -0.77990 -0.75131 -0.74765 -0.72444 Alpha occ. eigenvalues -- -0.71817 -0.69003 -0.64506 -0.63420 -0.60980 Alpha occ. eigenvalues -- -0.59960 -0.58816 -0.58276 -0.57257 -0.56083 Alpha occ. eigenvalues -- -0.55119 -0.54175 -0.52246 -0.51529 -0.50708 Alpha occ. eigenvalues -- -0.49741 -0.48658 -0.47586 -0.47053 -0.46512 Alpha occ. eigenvalues -- -0.45311 -0.43859 -0.43404 -0.43148 -0.42622 Alpha occ. eigenvalues -- -0.42363 -0.41860 -0.41399 -0.40698 -0.40482 Alpha occ. eigenvalues -- -0.39939 -0.39616 -0.39326 -0.38833 -0.38551 Alpha occ. eigenvalues -- -0.37317 -0.36268 -0.36107 -0.34804 -0.34364 Alpha occ. eigenvalues -- -0.33921 -0.33433 -0.32671 -0.32590 -0.30952 Alpha occ. eigenvalues -- -0.30703 -0.30126 -0.29667 -0.29244 -0.27916 Alpha occ. eigenvalues -- -0.26967 -0.26871 -0.25096 -0.24586 -0.24372 Alpha occ. eigenvalues -- -0.24224 -0.22077 -0.18589 Alpha virt. eigenvalues -- -0.17541 -0.10446 -0.06213 -0.04968 -0.03581 Alpha virt. eigenvalues -- -0.02792 -0.02350 -0.02227 0.00028 0.00107 Alpha virt. eigenvalues -- 0.02402 0.03243 0.05112 0.06619 0.07265 Alpha virt. eigenvalues -- 0.07520 0.08713 0.09201 0.10264 0.11072 Alpha virt. eigenvalues -- 0.11725 0.12011 0.12294 0.12577 0.13528 Alpha virt. eigenvalues -- 0.14032 0.14387 0.14834 0.15643 0.16057 Alpha virt. eigenvalues -- 0.16768 0.17329 0.18219 0.18995 0.19398 Alpha virt. eigenvalues -- 0.20665 0.21184 0.22626 0.22829 0.23441 Alpha virt. eigenvalues -- 0.24411 0.26229 0.26774 0.27278 0.28828 Alpha virt. eigenvalues -- 0.30021 0.30427 0.31546 0.32850 0.33252 Alpha virt. eigenvalues -- 0.34041 0.34981 0.36175 0.37518 0.38263 Alpha virt. eigenvalues -- 0.38659 0.40184 0.41785 0.42951 0.44489 Alpha virt. eigenvalues -- 0.45326 0.46602 0.47380 0.47634 0.48107 Alpha virt. eigenvalues -- 0.48625 0.49586 0.50205 0.50987 0.51484 Alpha virt. eigenvalues -- 0.51689 0.52358 0.52448 0.52970 0.53941 Alpha virt. eigenvalues -- 0.54053 0.54384 0.54955 0.55327 0.55613 Alpha virt. eigenvalues -- 0.56381 0.57058 0.57389 0.58066 0.58495 Alpha virt. eigenvalues -- 0.58898 0.59636 0.59934 0.60367 0.60530 Alpha virt. eigenvalues -- 0.61661 0.62264 0.62550 0.63844 0.64377 Alpha virt. eigenvalues -- 0.64678 0.64882 0.65192 0.65486 0.65913 Alpha virt. eigenvalues -- 0.68484 0.69048 0.69247 0.69619 0.70220 Alpha virt. eigenvalues -- 0.70558 0.70985 0.71540 0.72616 0.73466 Alpha virt. eigenvalues -- 0.73920 0.74452 0.75058 0.75306 0.75716 Alpha virt. eigenvalues -- 0.76117 0.76343 0.76947 0.77745 0.78479 Alpha virt. eigenvalues -- 0.79087 0.79724 0.80487 0.81638 0.81952 Alpha virt. eigenvalues -- 0.82531 0.83081 0.83336 0.83419 0.84214 Alpha virt. eigenvalues -- 0.84343 0.85033 0.85834 0.86327 0.86669 Alpha virt. eigenvalues -- 0.86756 0.88039 0.88455 0.88776 0.90536 Alpha virt. eigenvalues -- 0.90865 0.91130 0.91995 0.93043 0.94264 Alpha virt. eigenvalues -- 0.96087 0.96499 0.97563 0.98591 0.99480 Alpha virt. eigenvalues -- 1.00247 1.01485 1.02731 1.03594 1.05167 Alpha virt. eigenvalues -- 1.06074 1.08229 1.09118 1.09714 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-0.000010 0.014238 4 O 0.000000 0.000000 0.002622 0.009035 -0.000000 0.002637 5 H 0.000000 0.000000 -0.000096 -0.001411 0.000000 0.000015 6 N 0.000000 -0.041806 -0.028929 0.000074 0.000000 -0.000000 7 N 0.000000 -0.049414 0.002630 -0.000064 -0.000002 -0.000006 8 N 0.000000 0.005270 -0.045374 0.000128 -0.000000 -0.000005 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000318 10 N 0.845122 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.405324 0.006597 -0.000031 0.000002 -0.000000 12 C 0.000000 0.006543 0.391170 0.000644 -0.000000 -0.000005 13 C 0.000000 -0.000124 0.002691 -0.000672 0.000001 -0.000453 14 C 0.000000 0.000001 -0.000186 -0.007423 0.000011 -0.025810 15 C -0.000000 -0.000008 0.000077 -0.042841 0.000649 -0.007089 16 C 0.000000 -0.000001 0.000007 0.361631 0.003829 -0.000195 17 C 0.000000 0.000004 -0.000002 -0.018880 -0.041278 0.000003 18 C 0.000000 0.000011 0.000000 0.005039 0.366077 -0.000012 19 C -0.000000 0.000002 0.000000 0.000249 -0.027756 0.000151 20 C 0.000000 0.000000 -0.000003 0.002616 0.001771 -0.000236 21 C -0.000000 -0.000000 0.000025 0.000411 0.000001 0.360596 22 C -0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.030130 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000060 24 C -0.000006 0.000000 -0.000000 -0.000000 0.000000 0.000294 25 C 0.000656 0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004900 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040288 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.264868 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040311 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004368 -0.000000 0.000000 0.000000 -0.000000 -0.000005 31 C 4.709841 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.516396 -0.000101 0.000000 0.000000 0.000000 33 H -0.000000 -0.000101 0.495732 0.000044 0.000000 -0.000001 34 H -0.000000 0.000000 0.000044 0.546711 -0.000140 -0.000025 35 H 0.000000 0.000000 0.000000 -0.000140 0.527351 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000025 0.000000 0.480758 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000189 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003473 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003750 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000146 -0.000000 -0.000000 0.000000 -0.000000 0.000063 42 H 0.000000 -0.000023 -0.000116 -0.000005 -0.000000 0.000071 43 H 0.000000 0.000006 0.000603 -0.000012 -0.000000 0.000102 37 38 39 40 41 42 1 S -0.030301 0.000005 -0.000000 -0.000000 0.000070 -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 0.008964 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002695 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000202 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000164 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003763 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029808 9 N 0.003825 -0.000021 0.000001 -0.000004 0.013458 0.000002 10 N 0.000000 -0.000000 0.000747 0.000696 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000213 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003504 13 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.383548 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.032445 15 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.005345 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000106 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 0.000064 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000247 21 C -0.000083 0.000000 0.000000 -0.000000 -0.000020 -0.001042 22 C 0.003029 -0.000003 -0.000000 -0.000000 -0.000286 0.000253 23 C 0.360051 0.003830 0.000003 0.000002 0.000512 0.000000 24 C -0.008695 -0.009179 -0.000147 -0.000134 -0.009095 0.000000 25 C -0.003635 -0.036744 0.001510 0.001495 -0.032862 0.000000 26 C 0.001653 0.366879 -0.027732 0.000508 0.003673 0.000000 27 C 0.000077 -0.029431 0.374128 0.003516 0.000512 -0.000000 28 C -0.000000 0.002541 -0.034131 -0.035296 0.002335 0.000000 29 C 0.000001 0.000557 0.003459 0.374885 -0.031440 0.000000 30 C -0.000199 0.004236 0.000519 -0.026718 0.374035 0.000000 31 C 0.000000 -0.000189 -0.003473 -0.003750 -0.000146 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000023 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000116 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000005 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000063 0.000071 37 H 0.485058 0.000858 0.000000 0.000000 -0.000006 0.000000 38 H 0.000858 0.573518 -0.004170 0.000018 -0.000154 0.000000 39 H 0.000000 -0.004170 0.518312 -0.000147 0.000016 0.000000 40 H 0.000000 0.000018 -0.000147 0.514486 -0.003437 0.000000 41 H -0.000006 -0.000154 0.000016 -0.003437 0.504797 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.494511 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019992 43 1 S 0.000728 2 F -0.000000 3 F 0.000127 4 O -0.001926 5 H -0.000223 6 N 0.000074 7 N 0.002757 8 N -0.037589 9 N -0.000022 10 N 0.000000 11 C -0.000272 12 C -0.001135 13 C 0.386454 14 C -0.042131 15 C 0.005649 16 C 0.000036 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000022 21 C -0.002264 22 C 0.001156 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 0.000603 34 H -0.000012 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 -0.019992 43 H 0.546497 Mulliken charges: 1 1 S 0.329486 2 F -0.319009 3 F -0.327648 4 O -0.590729 5 H 0.340892 6 N -0.479553 7 N -0.278424 8 N -0.276946 9 N -0.504277 10 N -0.469440 11 C 0.200938 12 C 0.260939 13 C -0.075555 14 C 0.236387 15 C -0.019377 16 C -0.239470 17 C 0.427254 18 C -0.232021 19 C -0.099916 20 C 0.380343 21 C -0.150117 22 C 0.073694 23 C -0.393346 24 C 0.321672 25 C 0.063146 26 C -0.148884 27 C -0.133112 28 C 0.076230 29 C -0.128759 30 C -0.141119 31 C 0.258409 32 H 0.157918 33 H 0.172581 34 H 0.145898 35 H 0.169742 36 H 0.200409 37 H 0.188368 38 H 0.127448 39 H 0.171104 40 H 0.173879 41 H 0.177974 42 H 0.191627 43 H 0.161363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.329486 2 F -0.319009 3 F -0.327648 4 O -0.249837 6 N -0.479553 7 N -0.278424 8 N -0.276946 9 N -0.504277 10 N -0.469440 11 C 0.358857 12 C 0.433521 13 C 0.277434 14 C 0.236387 15 C -0.019377 16 C -0.093572 17 C 0.427254 18 C -0.062279 19 C -0.099916 20 C 0.380343 21 C 0.050292 22 C 0.073694 23 C -0.204978 24 C 0.321672 25 C 0.063146 26 C -0.021436 27 C 0.037992 28 C 0.076230 29 C 0.045121 30 C 0.036855 31 C 0.258409 Electronic spatial extent (au): = 102075.8422 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3044 Y= -4.5598 Z= 1.2182 Tot= 4.7296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.2890 YY= -240.7892 ZZ= -227.2747 XY= -7.6003 XZ= 21.9074 YZ= -44.2651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.4954 YY= -24.0049 ZZ= -10.4904 XY= -7.6003 XZ= 21.9074 YZ= -44.2651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1146.4438 YYY= -4731.5563 ZZZ= -5399.6496 XYY= -477.1201 XXY= -1386.4229 XXZ= -1186.6116 XZZ= -105.0978 YZZ= -2373.9028 YYZ= -1887.4305 XYZ= 107.6551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7349.9401 YYYY= -70458.8180 ZZZZ= -110134.7588 XXXY= -8362.8748 XXXZ= -5683.3924 YYYX= -9453.4839 YYYZ= -35067.8742 ZZZX= -2801.0215 ZZZY= -50394.9342 XXYY= -12160.6588 XXZZ= -12768.7319 YYZZ= -34454.8625 XXYZ= -9162.7735 YYXZ= -1442.2590 ZZXY= -1091.0985 N-N= 2.810345836390D+03 E-N=-9.728856406695D+03 KE= 1.743340945623D+03 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 -0.000081376 0.000042198 0.000235978 2 9 0.000096140 0.000048408 0.000117796 3 9 0.000055880 -0.000223946 0.000097011 4 8 -0.004619077 -0.000322706 -0.000165697 5 1 0.004668853 0.000738891 -0.000056832 6 7 -0.000015942 0.000170604 0.000052457 7 7 -0.000060450 -0.000141633 0.000577769 8 7 -0.000022551 0.000406389 -0.000470019 9 7 0.000002209 0.000013753 0.000038686 10 7 0.000006142 -0.000011048 -0.000033748 11 6 0.000355107 0.000875952 -0.002090051 12 6 -0.000139407 -0.002166144 0.000937133 13 6 0.001319000 0.000413016 0.000765906 14 6 0.000036531 -0.000566614 0.000248344 15 6 -0.000179105 0.000071778 -0.000064981 16 6 0.000024145 -0.001525909 -0.000146652 17 6 -0.000009406 0.000041230 0.000029134 18 6 -0.000812044 0.000881155 -0.001123141 19 6 -0.000070227 -0.000197260 -0.000013521 20 6 0.000153108 0.000052760 0.000127065 21 6 -0.000140764 0.001373115 0.000227629 22 6 0.000028284 0.000086069 -0.000245288 23 6 -0.000069994 -0.001497377 0.000947581 24 6 0.000043715 0.000097803 -0.000229574 25 6 -0.000054961 0.000111726 0.000150044 26 6 0.000201381 -0.001398206 -0.000120484 27 6 -0.000108653 -0.000941193 0.001008025 28 6 0.000035142 -0.000042649 -0.000146635 29 6 -0.000186446 0.001331916 0.000139432 30 6 0.000093406 0.000960619 -0.000952664 31 6 -0.000019354 0.000025745 0.000066654 32 1 -0.000241892 -0.000631735 0.001377188 33 1 0.000063471 0.001451607 -0.000543667 34 1 0.000022125 0.001376259 0.000173853 35 1 0.000776570 -0.000762761 0.001061350 36 1 0.000138950 -0.001217826 -0.000200536 37 1 0.000109420 0.001285320 -0.000908636 38 1 -0.000196013 0.001434636 0.000111354 39 1 0.000131049 0.000994449 -0.001139594 40 1 0.000211607 -0.001480331 -0.000196055 41 1 -0.000111212 -0.000977278 0.001023774 42 1 -0.000620399 -0.000940282 -0.000113389 43 1 -0.000812960 0.000759499 -0.000552999 ------------------------------------------------------------------- Cartesian Forces: Max 0.004668853 RMS 0.000885322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004725086 RMS 0.000469665 Search for a local minimum. Step number 1 out of a maximum of 200 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=-1.35888605D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01260782 RMS(Int)= 0.00005188 Iteration 2 RMS(Cart)= 0.00011799 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38953 0.00008 0.00000 0.00028 0.00028 3.38981 R2 3.21401 -0.00015 0.00000 -0.00040 -0.00040 3.21361 R3 2.53881 -0.00016 0.00000 -0.00028 -0.00028 2.53853 R4 2.57162 -0.00002 0.00000 -0.00003 -0.00003 2.57159 R5 1.83514 -0.00473 0.00000 -0.00889 -0.00889 1.82625 R6 2.68801 -0.00040 0.00000 -0.00096 -0.00096 2.68706 R7 2.57122 0.00027 0.00000 0.00056 0.00056 2.57178 R8 2.49092 0.00033 0.00000 0.00055 0.00055 2.49147 R9 2.57491 -0.00023 0.00000 -0.00050 -0.00050 2.57441 R10 2.50203 0.00034 0.00000 0.00055 0.00055 2.50258 R11 2.55822 0.00021 0.00000 0.00037 0.00037 2.55859 R12 2.72082 0.00015 0.00000 0.00037 0.00037 2.72119 R13 2.53329 -0.00010 0.00000 -0.00018 -0.00018 2.53310 R14 2.54507 -0.00011 0.00000 -0.00020 -0.00020 2.54486 R15 2.20801 -0.00004 0.00000 -0.00003 -0.00003 2.20798 R16 2.04697 -0.00153 0.00000 -0.00430 -0.00430 2.04267 R17 2.04639 -0.00153 0.00000 -0.00429 -0.00429 2.04210 R18 2.92688 -0.00015 0.00000 -0.00054 -0.00054 2.92634 R19 2.06152 -0.00108 0.00000 -0.00311 -0.00311 2.05841 R20 2.07163 -0.00121 0.00000 -0.00354 -0.00354 2.06809 R21 2.95316 -0.00032 0.00000 -0.00122 -0.00122 2.95195 R22 2.78811 -0.00015 0.00000 -0.00042 -0.00042 2.78768 R23 2.63833 -0.00017 0.00000 -0.00038 -0.00038 2.63794 R24 2.63674 -0.00032 0.00000 -0.00071 -0.00071 2.63602 R25 2.62482 -0.00003 0.00000 -0.00006 -0.00006 2.62476 R26 2.05098 -0.00138 0.00000 -0.00390 -0.00390 2.04708 R27 2.64303 0.00008 0.00000 0.00020 0.00020 2.64322 R28 2.58854 0.00000 0.00000 0.00002 0.00002 2.58856 R29 2.05984 -0.00152 0.00000 -0.00436 -0.00436 2.05548 R30 2.57893 0.00000 0.00000 -0.00001 -0.00001 2.57892 R31 2.61369 -0.00023 0.00000 -0.00047 -0.00047 2.61322 R32 2.05330 -0.00124 0.00000 -0.00352 -0.00352 2.04979 R33 2.63832 0.00005 0.00000 0.00011 0.00011 2.63844 R34 2.04806 -0.00158 0.00000 -0.00444 -0.00444 2.04362 R35 2.76975 -0.00008 0.00000 -0.00023 -0.00023 2.76952 R36 2.65009 -0.00015 0.00000 -0.00034 -0.00034 2.64975 R37 2.65117 -0.00014 0.00000 -0.00031 -0.00031 2.65085 R38 2.61643 -0.00017 0.00000 -0.00035 -0.00035 2.61608 R39 2.05659 -0.00145 0.00000 -0.00414 -0.00414 2.05245 R40 2.65179 -0.00007 0.00000 -0.00016 -0.00016 2.65163 R41 2.05433 -0.00152 0.00000 -0.00431 -0.00431 2.05002 R42 2.65217 -0.00008 0.00000 -0.00018 -0.00018 2.65199 R43 2.69363 0.00004 0.00000 0.00009 0.00009 2.69372 R44 2.61608 -0.00017 0.00000 -0.00035 -0.00035 2.61573 R45 2.05461 -0.00151 0.00000 -0.00429 -0.00429 2.05032 R46 2.05373 -0.00142 0.00000 -0.00402 -0.00402 2.04971 A1 1.54605 0.00009 0.00000 0.00040 0.00040 1.54646 A2 1.87845 0.00004 0.00000 0.00027 0.00027 1.87873 A3 1.78035 0.00023 0.00000 0.00126 0.00126 1.78161 A4 1.77152 0.00015 0.00000 0.00048 0.00048 1.77200 A5 1.91379 0.00023 0.00000 0.00081 0.00081 1.91460 A6 2.09627 -0.00002 0.00000 -0.00002 -0.00002 2.09625 A7 2.26261 -0.00022 0.00000 -0.00083 -0.00083 2.26178 A8 1.95764 -0.00005 0.00000 -0.00022 -0.00022 1.95742 A9 2.02695 -0.00031 0.00000 -0.00124 -0.00124 2.02570 A10 2.14359 0.00026 0.00000 0.00127 0.00127 2.14486 A11 2.11260 0.00005 0.00000 -0.00001 -0.00001 2.11259 A12 1.93195 -0.00030 0.00000 -0.00129 -0.00129 1.93066 A13 2.21437 0.00039 0.00000 0.00218 0.00218 2.21655 A14 2.13686 -0.00009 0.00000 -0.00088 -0.00088 2.13598 A15 1.95107 -0.00002 0.00000 -0.00016 -0.00016 1.95091 A16 1.87751 0.00020 0.00000 0.00205 0.00205 1.87956 A17 1.91409 0.00016 0.00000 0.00181 0.00181 1.91590 A18 1.92528 -0.00024 0.00000 -0.00245 -0.00245 1.92283 A19 1.88291 -0.00018 0.00000 -0.00200 -0.00200 1.88091 A20 1.91303 0.00009 0.00000 0.00081 0.00081 1.91384 A21 1.81719 0.00004 0.00000 0.00120 0.00120 1.81839 A22 1.93543 -0.00002 0.00000 0.00021 0.00021 1.93565 A23 1.95086 0.00021 0.00000 0.00260 0.00260 1.95346 A24 1.89793 0.00001 0.00000 -0.00109 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0.00011 0.00000 0.00048 0.00047 2.23483 A44 2.04667 -0.00014 0.00000 -0.00078 -0.00078 2.04590 A45 2.00205 0.00003 0.00000 0.00029 0.00029 2.00235 A46 1.96447 -0.00005 0.00000 -0.00023 -0.00023 1.96423 A47 2.18343 0.00021 0.00000 0.00083 0.00083 2.18426 A48 2.13406 -0.00015 0.00000 -0.00061 -0.00061 2.13344 A49 1.95067 -0.00016 0.00000 -0.00064 -0.00064 1.95003 A50 2.10044 0.00009 0.00000 0.00037 0.00037 2.10080 A51 2.23205 0.00007 0.00000 0.00027 0.00027 2.23231 A52 2.00580 0.00017 0.00000 0.00068 0.00068 2.00648 A53 2.09083 -0.00005 0.00000 -0.00021 -0.00021 2.09062 A54 2.18653 -0.00012 0.00000 -0.00047 -0.00047 2.18606 A55 2.12509 -0.00014 0.00000 -0.00054 -0.00054 2.12455 A56 2.08500 0.00001 0.00000 0.00003 0.00003 2.08503 A57 2.07309 0.00013 0.00000 0.00051 0.00051 2.07360 A58 2.11007 -0.00006 0.00000 -0.00027 -0.00027 2.10979 A59 2.09953 -0.00005 0.00000 -0.00039 -0.00039 2.09914 A60 2.07359 0.00012 0.00000 0.00066 0.00066 2.07425 A61 2.09340 -0.00002 0.00000 -0.00008 -0.00008 2.09332 A62 2.10315 0.00005 0.00000 0.00027 0.00027 2.10342 A63 2.08663 -0.00002 0.00000 -0.00019 -0.00019 2.08645 A64 2.08653 0.00004 0.00000 0.00020 0.00020 2.08673 A65 2.09630 -0.00002 0.00000 -0.00010 -0.00010 2.09620 A66 2.10036 -0.00002 0.00000 -0.00010 -0.00010 2.10026 A67 2.09547 -0.00002 0.00000 -0.00006 -0.00006 2.09542 A68 2.08555 -0.00003 0.00000 -0.00020 -0.00020 2.08535 A69 2.10216 0.00005 0.00000 0.00026 0.00026 2.10242 A70 2.10781 -0.00007 0.00000 -0.00030 -0.00030 2.10751 A71 2.07015 -0.00008 0.00000 -0.00057 -0.00057 2.06958 A72 2.10522 0.00015 0.00000 0.00087 0.00087 2.10609 A73 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 A74 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D1 -0.01264 -0.00001 0.00000 -0.00065 -0.00065 -0.01328 D2 3.07643 -0.00002 0.00000 -0.00106 -0.00106 3.07536 D3 0.00398 0.00001 0.00000 0.00068 0.00068 0.00467 D4 3.13707 0.00000 0.00000 0.00013 0.00013 3.13720 D5 -2.98737 -0.00001 0.00000 -0.00061 -0.00061 -2.98797 D6 -0.94907 0.00001 0.00000 -0.00112 -0.00112 -0.95018 D7 1.18823 -0.00005 0.00000 -0.00161 -0.00161 1.18662 D8 0.00477 -0.00001 0.00000 -0.00043 -0.00043 0.00434 D9 3.13619 0.00002 0.00000 0.00089 0.00089 3.13709 D10 -0.01520 0.00001 0.00000 0.00043 0.00043 -0.01477 D11 3.12956 -0.00003 0.00000 -0.00114 -0.00114 3.12842 D12 -0.01632 -0.00001 0.00000 0.00003 0.00003 -0.01629 D13 -3.01711 0.00003 0.00000 0.00036 0.00036 -3.01674 D14 0.00720 0.00001 0.00000 0.00025 0.00025 0.00745 D15 -3.12442 -0.00002 0.00000 -0.00106 -0.00106 -3.12547 D16 0.02103 -0.00000 0.00000 -0.00032 -0.00032 0.02072 D17 -3.12357 0.00003 0.00000 0.00118 0.00118 -3.12239 D18 3.00431 -0.00001 0.00000 -0.00059 -0.00059 3.00373 D19 -0.14028 0.00002 0.00000 0.00091 0.00091 -0.13938 D20 1.70015 0.00001 0.00000 0.00163 0.00163 1.70177 D21 -0.41598 0.00019 0.00000 0.00341 0.00341 -0.41257 D22 -2.49548 -0.00012 0.00000 0.00022 0.00021 -2.49526 D23 -1.26897 0.00001 0.00000 0.00187 0.00187 -1.26710 D24 2.89809 0.00018 0.00000 0.00365 0.00365 2.90174 D25 0.81859 -0.00013 0.00000 0.00046 0.00045 0.81905 D26 0.01800 0.00001 0.00000 0.00042 0.00042 0.01842 D27 -3.07276 0.00000 0.00000 0.00077 0.00077 -3.07199 D28 -0.01531 0.00000 0.00000 0.00011 0.00011 -0.01520 D29 3.13377 0.00000 0.00000 -0.00001 -0.00001 3.13375 D30 1.19647 -0.00012 0.00000 -0.01756 -0.01756 1.17891 D31 -0.86776 -0.00012 0.00000 -0.01792 -0.01792 -0.88568 D32 -2.97847 0.00011 0.00000 -0.01419 -0.01419 -2.99266 D33 -2.99848 -0.00005 0.00000 -0.01673 -0.01673 -3.01520 D34 1.22048 -0.00004 0.00000 -0.01709 -0.01709 1.20339 D35 -0.89023 0.00019 0.00000 -0.01336 -0.01336 -0.90359 D36 -0.90935 -0.00019 0.00000 -0.01839 -0.01839 -0.92774 D37 -2.97358 -0.00019 0.00000 -0.01875 -0.01874 -2.99233 D38 1.19889 0.00004 0.00000 -0.01502 -0.01502 1.18387 D39 -0.10129 0.00006 0.00000 0.00959 0.00959 -0.09170 D40 -3.11299 0.00006 0.00000 0.01062 0.01062 -3.10236 D41 1.88673 0.00010 0.00000 0.01052 0.01052 1.89725 D42 -1.12497 0.00010 0.00000 0.01156 0.01155 -1.11342 D43 -2.26180 -0.00009 0.00000 0.00749 0.00749 -2.25431 D44 1.00969 -0.00009 0.00000 0.00852 0.00852 1.01821 D45 0.22583 0.00002 0.00000 -0.00105 -0.00105 0.22479 D46 -2.93210 0.00001 0.00000 -0.00179 -0.00179 -2.93389 D47 -1.80263 -0.00011 0.00000 -0.00362 -0.00362 -1.80625 D48 1.32263 -0.00012 0.00000 -0.00437 -0.00436 1.31826 D49 2.37725 0.00003 0.00000 -0.00037 -0.00037 2.37688 D50 -0.78068 0.00002 0.00000 -0.00111 -0.00111 -0.78179 D51 -3.03128 0.00003 0.00000 0.00054 0.00054 -3.03074 D52 0.02824 0.00008 0.00000 0.00245 0.00245 0.03069 D53 -0.01701 -0.00002 0.00000 -0.00070 -0.00070 -0.01771 D54 3.04251 0.00002 0.00000 0.00121 0.00121 3.04371 D55 -0.00890 0.00001 0.00000 -0.00008 -0.00008 -0.00898 D56 3.06647 0.00002 0.00000 -0.00026 -0.00026 3.06621 D57 -3.02173 0.00001 0.00000 0.00095 0.00095 -3.02078 D58 0.05365 0.00002 0.00000 0.00076 0.00076 0.05441 D59 -3.13461 0.00000 0.00000 0.00025 0.00025 -3.13436 D60 -0.04456 0.00001 0.00000 0.00029 0.00029 -0.04427 D61 0.08669 -0.00003 0.00000 -0.00151 -0.00152 0.08517 D62 -3.10644 -0.00002 0.00000 -0.00148 -0.00148 -3.10792 D63 -3.12644 0.00000 0.00000 0.00007 0.00007 -3.12637 D64 0.06886 0.00000 0.00000 0.00003 0.00003 0.06889 D65 0.06713 0.00000 0.00000 0.00005 0.00004 0.06717 D66 -3.02076 -0.00000 0.00000 0.00001 0.00001 -3.02075 D67 -0.02965 0.00000 0.00000 0.00004 0.00004 -0.02961 D68 3.05567 -0.00000 0.00000 0.00005 0.00005 3.05572 D69 3.04315 -0.00002 0.00000 -0.00071 -0.00071 3.04243 D70 -0.03034 -0.00000 0.00000 -0.00042 -0.00042 -0.03076 D71 0.04143 -0.00001 0.00000 -0.00063 -0.00063 0.04081 D72 3.12565 -0.00002 0.00000 -0.00106 -0.00106 3.12458 D73 -3.08417 -0.00000 0.00000 0.00011 0.00011 -3.08406 D74 0.00004 -0.00001 0.00000 -0.00033 -0.00033 -0.00029 D75 0.00539 -0.00001 0.00000 -0.00062 -0.00062 0.00477 D76 3.13902 -0.00001 0.00000 -0.00049 -0.00049 3.13854 D77 -3.12691 0.00000 0.00000 -0.00001 -0.00001 -3.12692 D78 0.00673 0.00000 0.00000 0.00012 0.00012 0.00685 D79 -3.11724 0.00000 0.00000 0.00006 0.00006 -3.11718 D80 0.02362 -0.00000 0.00000 -0.00002 -0.00002 0.02361 D81 0.03267 -0.00000 0.00000 -0.00008 -0.00008 0.03259 D82 -3.10966 -0.00000 0.00000 -0.00016 -0.00016 -3.10981 D83 -3.14087 -0.00000 0.00000 -0.00003 -0.00003 -3.14090 D84 0.00376 -0.00000 0.00000 -0.00008 -0.00008 0.00368 D85 0.00145 0.00000 0.00000 0.00005 0.00005 0.00150 D86 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D87 3.14098 0.00000 0.00000 0.00006 0.00006 3.14105 D88 -0.00063 0.00000 0.00000 0.00003 0.00003 -0.00060 D89 -0.00132 -0.00000 0.00000 -0.00001 -0.00001 -0.00133 D90 3.14025 -0.00000 0.00000 -0.00004 -0.00004 3.14021 D91 -0.00057 -0.00000 0.00000 -0.00005 -0.00005 -0.00062 D92 -3.14101 -0.00000 0.00000 -0.00003 -0.00003 -3.14104 D93 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D94 -0.00241 0.00000 0.00000 0.00002 0.00002 -0.00239 D95 -0.00046 0.00000 0.00000 0.00001 0.00001 -0.00044 D96 -3.14126 0.00000 0.00000 0.00003 0.00003 -3.14123 D97 3.14000 -0.00000 0.00000 -0.00001 -0.00001 3.13999 D98 -0.00080 0.00000 0.00000 0.00001 0.00001 -0.00079 D99 0.00058 0.00000 0.00000 0.00002 0.00002 0.00061 D100 -3.14100 0.00000 0.00000 0.00001 0.00001 -3.14099 D101 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D102 -0.00020 -0.00000 0.00000 -0.00001 -0.00001 -0.00021 D103 0.00031 -0.00000 0.00000 -0.00003 -0.00003 0.00029 D104 -3.14126 0.00000 0.00000 0.00001 0.00001 -3.14125 D105 -3.14128 -0.00000 0.00000 -0.00001 -0.00001 -3.14129 D106 0.00033 0.00000 0.00000 0.00002 0.00002 0.00035 Item Value Threshold Converged? Maximum Force 0.004725 0.000002 NO RMS Force 0.000470 0.000001 NO Maximum Displacement 0.071422 0.000006 NO RMS Displacement 0.012614 0.000004 NO Predicted change in Energy=-6.818204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233887 5.349237 7.784216 2 9 0 0.036652 7.370610 1.091798 3 9 0 2.858001 10.175439 4.824406 4 8 0 2.579337 5.941403 5.055981 5 1 0 1.626623 5.780206 5.073223 6 7 0 4.907404 6.166014 1.627068 7 7 0 4.765564 8.212961 2.616808 8 7 0 4.643639 7.217286 3.538588 9 7 0 1.790669 7.724148 8.794940 10 7 0 0.018837 9.116978 16.061092 11 6 0 4.925655 7.520798 1.499188 12 6 0 4.716210 6.013742 2.922645 13 6 0 4.295422 7.531962 4.899948 14 6 0 2.780988 7.344842 5.163571 15 6 0 1.982762 8.108897 4.059389 16 6 0 1.296600 7.392771 3.077050 17 6 0 0.700200 8.074373 2.023982 18 6 0 0.724819 9.470892 1.949275 19 6 0 1.433540 10.129570 2.918928 20 6 0 2.070614 9.496461 3.946418 21 6 0 2.391892 7.857054 6.491124 22 6 0 2.117645 7.133217 7.637046 23 6 0 1.849861 5.501914 9.433804 24 6 0 1.650311 6.835252 9.796798 25 6 0 1.303088 7.302924 11.141641 26 6 0 1.175157 6.416426 12.220478 27 6 0 0.845604 6.877265 13.483612 28 6 0 0.635785 8.248293 13.696160 29 6 0 0.762996 9.142819 12.622337 30 6 0 1.092679 8.672026 11.363121 31 6 0 0.296745 8.726704 14.995426 32 1 0 5.069573 8.018996 0.550767 33 1 0 4.625604 5.081431 3.461490 34 1 0 1.278330 6.309660 3.074067 35 1 0 0.151928 9.973389 1.173123 36 1 0 2.320694 8.933262 6.606367 37 1 0 1.777767 4.624481 10.061837 38 1 0 1.336920 5.352097 12.076696 39 1 0 0.748668 6.186195 14.314195 40 1 0 0.601023 10.202734 12.788251 41 1 0 1.193884 9.354576 10.526241 42 1 0 4.583900 8.565926 5.084859 43 1 0 4.837523 6.870767 5.583047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.328182 0.000000 3 F 5.695807 5.455221 0.000000 4 O 2.813052 4.921649 4.249511 0.000000 5 H 2.811403 4.572650 4.571244 0.966409 0.000000 6 N 6.762048 5.045968 5.522545 4.150637 4.773715 7 N 6.427473 5.039625 3.516191 3.986117 4.669606 8 N 5.227033 5.218680 3.686800 2.862115 3.677321 9 N 2.618819 7.908221 4.786770 4.216633 4.202024 10 N 9.359968 15.070828 11.638054 11.736818 11.595356 11 C 7.173762 4.908245 4.730685 4.544279 5.165946 12 C 5.498942 5.204936 4.938558 3.020361 3.771614 13 C 4.163318 5.715344 3.009959 2.345032 3.197055 14 C 3.339093 4.910334 2.851884 1.421929 1.946486 15 C 4.642535 3.624777 2.371052 2.459092 2.564663 16 C 5.216508 2.351422 3.637921 2.769125 2.587274 17 C 6.554300 1.343334 4.112536 4.156168 3.926745 18 C 7.301497 2.370660 3.648729 5.054519 4.918685 19 C 6.867544 3.591874 2.379503 4.839482 4.857492 20 C 5.652860 4.099402 1.360828 3.758772 3.908627 21 C 2.825986 5.910711 2.893115 2.400935 2.628569 22 C 1.793811 6.872201 4.208822 2.880187 2.940226 23 C 1.700567 8.738925 6.641140 4.459890 4.375152 24 C 2.568908 8.869471 6.110650 4.912983 4.840025 25 C 3.994444 10.129550 7.111720 6.365360 6.264906 26 C 4.684039 11.227385 8.465460 7.316241 7.189705 27 C 6.061792 12.427986 9.482064 8.654862 8.517522 28 C 6.775658 12.649080 9.346666 9.151602 9.023761 29 C 6.321567 11.688526 8.140214 8.414149 8.309161 30 C 5.015162 10.407158 6.937680 7.031819 6.943381 31 C 8.195203 13.972025 10.588131 10.571693 10.435542 32 H 8.215322 5.103275 5.273071 5.551093 6.108903 33 H 4.947524 5.649271 5.561553 2.732977 3.475609 34 H 4.901123 2.568418 4.528056 2.399212 2.097201 35 H 8.332100 2.606600 4.549233 6.101296 5.913399 36 H 3.773606 6.170024 2.237652 3.379618 3.574077 37 H 2.433285 9.541190 7.707835 5.237880 5.122970 38 H 4.385196 11.244246 8.841608 7.154112 7.022524 39 H 6.748852 13.294419 10.508066 9.440646 9.291458 40 H 7.159822 12.047674 8.277532 9.047689 8.951663 41 H 4.964177 9.709996 5.996168 6.594921 6.534431 42 H 4.812086 6.168531 2.374256 3.302609 4.062740 43 H 3.733513 6.593142 3.926181 2.498183 3.429158 6 7 8 9 10 6 N 0.000000 7 N 2.278090 0.000000 8 N 2.197420 1.362319 0.000000 9 N 7.969957 6.874464 6.002132 0.000000 10 N 15.522478 14.286267 13.483721 7.607649 0.000000 11 C 1.360928 1.324308 2.081058 7.943393 15.449067 12 C 1.318432 2.220931 1.353947 6.779980 14.293851 13 C 3.598899 2.428481 1.439992 4.634834 12.057056 14 C 4.291635 3.343377 2.475138 3.783047 11.380945 15 C 4.271359 3.136216 2.854202 4.755037 12.203037 16 C 4.079863 3.594196 3.383265 5.748756 13.160202 17 C 4.636803 4.110697 4.310376 6.867143 14.092257 18 C 5.340417 4.284345 4.791848 7.144948 14.133897 19 C 5.426454 3.855781 4.378368 6.359332 13.256817 20 C 4.951630 3.267720 3.461419 5.169877 12.293052 21 C 5.731183 4.557555 3.767908 2.384681 9.939974 22 C 6.696123 5.777552 4.815088 1.340460 8.905327 23 C 8.410394 7.894462 6.745463 2.313002 7.768029 24 C 8.820488 7.947021 6.947744 1.346683 6.863626 25 C 10.237712 9.246063 8.305000 2.433551 5.398249 26 C 11.234443 10.409084 9.383334 3.717970 4.835325 27 C 12.553156 11.629170 10.651018 4.857366 3.513297 28 C 12.970952 11.824059 10.968233 5.062651 2.593866 29 C 12.121610 10.816460 10.063874 4.209241 3.518447 30 C 10.752811 9.497306 8.714867 2.825104 4.839633 31 C 14.371092 13.170590 12.346374 6.456233 1.168414 32 H 2.149015 2.097277 3.122697 8.877192 16.348874 33 H 2.149613 3.246468 2.137322 6.592913 14.009208 34 H 3.909555 3.999055 3.516372 5.915375 13.346542 35 H 6.108742 5.144800 5.776417 8.113979 14.913174 36 H 6.256369 4.734217 4.213302 2.555922 9.732631 37 H 9.127775 8.788207 7.582127 3.348601 7.698533 38 H 11.072739 10.460862 9.344122 4.074609 5.638003 39 H 13.351355 12.532841 11.504245 5.823507 3.489096 40 H 12.625848 11.169640 10.526724 4.848214 3.497040 41 H 10.156399 8.753246 8.080601 2.451907 5.663193 42 H 4.221440 2.499773 2.052645 4.719685 11.900468 43 H 4.018872 3.256568 2.082662 4.508640 11.749664 11 12 13 14 15 11 C 0.000000 12 C 2.083582 0.000000 13 C 3.458682 2.528197 0.000000 14 C 4.249501 3.246330 1.548555 0.000000 15 C 3.944757 3.626789 2.527408 1.562102 0.000000 16 C 3.959302 3.690433 3.512160 2.561109 1.395939 17 C 4.293754 4.602405 4.635840 3.836523 2.406042 18 C 4.653221 5.369408 5.021467 4.368022 2.808920 19 C 4.584345 5.264596 4.343083 3.822139 2.384410 20 C 4.247757 4.491840 3.117411 2.572073 1.394924 21 C 5.608248 4.640506 2.502190 1.475179 2.478740 22 C 6.760801 5.498303 3.520428 2.569608 3.710765 23 C 8.746115 7.132539 5.536941 4.743234 5.974811 24 C 8.946965 7.571565 5.609025 4.796343 5.886472 25 C 10.302784 8.992401 6.925695 6.158187 7.160296 26 C 11.411920 9.957455 8.035586 7.296614 8.373772 27 C 12.676252 11.281014 9.274113 8.554965 9.572149 28 C 12.949840 11.735063 9.554027 8.844388 9.731451 29 C 11.986790 10.931745 8.643390 7.933361 8.710965 30 C 10.644914 9.562327 7.302734 6.560962 7.379286 31 C 14.318849 13.139401 10.924079 10.234567 11.082474 32 H 1.080933 3.125975 4.444309 5.193271 4.674068 33 H 3.145023 1.080632 2.860643 3.379751 4.062960 34 H 4.153321 3.453913 3.732387 2.774097 2.168949 35 H 5.376801 6.290652 6.084270 5.453888 3.893432 36 H 5.904588 5.275595 2.962273 2.194678 2.698309 37 H 9.571667 7.844269 6.437168 5.692085 6.943527 38 H 11.378311 9.780288 8.062895 7.338097 8.502605 39 H 13.544474 12.063935 10.149808 9.444930 10.506228 40 H 12.382979 11.480967 9.110815 8.429445 9.082202 41 H 9.938639 9.021232 6.678071 5.942740 6.632814 42 H 3.750484 3.347584 1.089263 2.178929 2.833087 43 H 4.136207 2.797668 1.094384 2.151753 3.464702 16 17 18 19 20 16 C 0.000000 17 C 1.388965 0.000000 18 C 2.432570 1.398733 0.000000 19 C 2.744781 2.358506 1.369806 0.000000 20 C 2.404248 2.756107 2.408401 1.364706 0.000000 21 C 3.615402 4.781674 5.100196 4.340893 3.044077 22 C 4.640587 5.865271 6.305190 5.630876 4.382678 23 C 6.655056 7.927466 8.546150 8.002008 6.790916 24 C 6.752107 7.928101 8.329870 7.629194 6.440934 25 C 8.065094 9.170076 9.462244 8.695973 7.561212 26 C 9.196210 10.341319 10.725212 10.018633 8.874037 27 C 10.429079 11.522904 11.822961 11.069584 9.965887 28 C 10.673992 11.673651 11.810672 10.969245 9.933485 29 C 9.719049 10.652260 10.678171 9.776474 8.781031 30 C 8.386719 9.366469 9.454840 8.575839 7.526190 31 C 12.034400 12.994101 13.074368 12.210738 11.216939 32 H 4.583622 4.611383 4.789647 4.825292 4.765197 33 H 4.070915 5.141296 6.063851 5.997278 5.124023 34 H 1.083269 2.133336 3.400724 3.826208 3.397707 35 H 3.405114 2.151936 1.087713 2.171350 3.405874 36 H 3.984716 4.935782 4.952208 3.976858 2.730396 37 H 7.528759 8.813059 9.508421 9.024724 7.824340 38 H 9.228197 10.434235 10.950060 10.329487 9.155080 39 H 11.315012 12.434504 12.793789 12.077721 10.963403 40 H 10.133467 10.973115 10.864360 9.904644 8.990914 41 H 7.703875 8.612262 8.590570 7.650442 6.639493 42 H 4.026653 4.969277 5.054043 4.130496 2.911795 43 H 4.369284 5.588653 6.072831 5.413355 4.150736 21 22 23 24 25 21 C 0.000000 22 C 1.382855 0.000000 23 C 3.807867 2.441557 0.000000 24 C 3.538573 2.229734 1.396201 0.000000 25 C 4.808312 3.602012 2.541516 1.465566 0.000000 26 C 6.031695 4.733912 3.009503 2.505077 1.402189 27 C 7.228131 5.988818 4.393298 3.773847 2.423903 28 C 7.426272 6.336574 5.213853 4.269774 2.804387 29 C 6.472888 5.543167 4.960263 3.754446 2.422679 30 C 5.107689 4.159582 3.787506 2.477511 1.402771 31 C 8.801652 7.746007 6.613855 5.695214 4.229838 32 H 6.517979 7.727473 9.778067 9.928831 11.263471 33 H 4.676776 5.285352 6.599249 7.215565 8.657878 34 H 3.912893 4.712056 6.436253 6.753497 8.128526 35 H 6.146337 7.328910 9.545466 9.298431 10.384021 36 H 1.084701 2.084152 4.471044 3.876842 4.925671 37 H 4.855581 3.505551 1.081439 2.230246 2.926662 38 H 6.211795 4.846898 2.696374 2.737864 2.163608 39 H 8.166541 6.881516 5.049661 4.652001 3.408748 40 H 6.954369 6.185224 5.908437 4.624904 3.407803 41 H 4.467658 3.759683 4.057922 2.662218 2.144742 42 H 2.699069 3.827365 5.981343 5.814081 7.003106 43 H 2.788991 3.418410 5.062432 5.283491 6.601284 26 27 28 29 30 26 C 0.000000 27 C 1.384372 0.000000 28 C 2.413358 1.403181 0.000000 29 C 2.786500 2.425150 1.403372 0.000000 30 C 2.414455 2.789031 2.414823 1.384183 0.000000 31 C 3.716090 2.450969 1.425453 2.453995 3.718889 32 H 12.406323 13.652983 13.874884 12.865940 11.539027 33 H 9.508295 10.860771 11.432241 10.739448 9.370683 34 H 9.147616 10.433986 10.816655 9.973055 8.621117 35 H 11.650881 12.712801 12.650554 11.495554 10.315746 36 H 6.258191 7.327995 7.319376 6.217896 4.919652 37 H 2.869484 4.201489 5.257798 5.291625 4.306426 38 H 1.086111 2.132356 3.391490 3.872555 3.404523 39 H 2.149081 1.084824 2.155681 3.406496 3.873827 40 H 3.871449 3.406184 2.155306 1.084980 2.148438 41 H 3.391682 3.873552 3.403486 2.150378 1.084658 42 H 8.194933 9.346950 9.478555 8.470282 7.184459 43 H 7.594395 8.851801 9.239847 8.444856 7.118823 31 32 33 34 35 31 C 0.000000 32 H 15.229212 0.000000 33 H 12.847517 4.159171 0.000000 34 H 12.203459 4.864401 3.586487 0.000000 35 H 13.879166 5.328247 7.012963 4.278467 0.000000 36 H 8.632227 6.712862 5.480827 4.521831 5.941847 37 H 6.584979 10.621637 7.203025 7.205428 10.500638 38 H 4.581366 12.405326 9.225535 9.053601 11.901616 39 H 2.668800 14.541710 11.577234 11.253278 13.688926 40 H 2.672615 13.209568 11.376004 10.487142 11.626069 41 H 4.601379 10.784935 8.941318 8.050686 9.431300 42 H 10.799299 4.592712 3.844317 4.478930 6.076595 43 H 10.613955 5.166829 2.783458 4.390635 7.143423 36 37 38 39 40 36 H 0.000000 37 H 5.549832 0.000000 38 H 6.611888 2.187105 0.000000 39 H 8.332362 4.645486 2.459300 0.000000 40 H 6.540988 6.319412 4.957472 4.299173 0.000000 41 H 4.100319 4.788568 4.294672 4.958371 2.487478 42 H 2.751731 6.941158 8.352087 10.273887 8.825231 43 H 3.411085 5.870900 7.531803 9.665418 8.998050 41 42 43 41 H 0.000000 42 H 6.459320 0.000000 43 H 6.624241 1.784959 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): 0.3456946 0.0570632 0.0542621 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 2810.4352398840 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.4318010273 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.016070 0.007449 -0.004549 Rot= 1.000000 -0.000144 -0.000011 0.000562 Ang= -0.07 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. EnCoef did 100 forward-backward iterations SCF Done: E(RM06L) = -1754.59597532 A.U. after 19 cycles NFock= 19 Conv=0.67D-08 -V/T= 2.0064 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 0.000068666 0.000067813 -0.000064939 2 9 0.000013205 0.000019564 -0.000004420 3 9 -0.000141493 0.000194049 0.000120102 4 8 -0.000375124 0.000465629 0.000253580 5 1 0.000226645 -0.000115028 0.000081847 6 7 0.000054076 -0.000019964 -0.000015041 7 7 -0.000048254 -0.000072373 0.000378570 8 7 -0.000170995 0.000476874 -0.000147897 9 7 -0.000031828 -0.000059574 0.000109098 10 7 -0.000002745 0.000000592 -0.000001527 11 6 -0.000026453 -0.000180940 0.000004968 12 6 0.000030524 -0.000120881 -0.000251057 13 6 0.000399486 -0.000106256 0.000178942 14 6 0.000231139 -0.000391838 -0.000080994 15 6 -0.000122564 -0.000100574 -0.000220769 16 6 -0.000020376 -0.000040137 -0.000038818 17 6 0.000030151 0.000025925 0.000071958 18 6 -0.000051626 0.000039915 -0.000065274 19 6 0.000080589 -0.000067053 0.000068556 20 6 -0.000075348 0.000081134 -0.000117178 21 6 -0.000035269 0.000012159 -0.000056073 22 6 -0.000026003 -0.000034459 -0.000083492 23 6 -0.000049940 -0.000021487 -0.000032059 24 6 0.000036636 0.000105133 -0.000092833 25 6 -0.000013003 0.000037516 0.000088922 26 6 0.000010739 -0.000060716 -0.000009512 27 6 -0.000010903 0.000005303 0.000046855 28 6 0.000019489 -0.000025930 -0.000078087 29 6 -0.000014853 0.000016595 0.000033857 30 6 0.000001852 0.000018798 -0.000024391 31 6 -0.000005790 0.000008555 0.000015936 32 1 0.000020926 0.000014499 -0.000016497 33 1 -0.000000397 0.000031291 0.000023526 34 1 -0.000019387 -0.000008827 -0.000003574 35 1 -0.000020060 -0.000013266 -0.000009050 36 1 0.000043156 0.000058020 -0.000031396 37 1 -0.000004862 -0.000036959 0.000024083 38 1 0.000007988 -0.000022631 -0.000016498 39 1 -0.000005174 -0.000020356 0.000040421 40 1 -0.000011613 0.000044176 0.000013620 41 1 0.000005648 0.000016644 -0.000044727 42 1 -0.000040870 -0.000157052 0.000000944 43 1 0.000044013 -0.000063882 -0.000049683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476874 RMS 0.000118448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376865 RMS 0.000084244 Search for a local minimum. Step number 2 out of a maximum of 200 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= -5.67D-05 DEPred=-6.82D-05 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 5.0454D-01 1.7799D-01 Trust test= 8.31D-01 RLast= 5.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00226 0.00306 0.01086 0.01165 0.01220 Eigenvalues --- 0.01391 0.01401 0.01448 0.01568 0.01718 Eigenvalues --- 0.01753 0.01753 0.01799 0.01829 0.01927 Eigenvalues --- 0.02010 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02148 0.02168 0.02169 0.02172 0.02173 Eigenvalues --- 0.02192 0.02210 0.02210 0.02213 0.02262 Eigenvalues --- 0.02283 0.02311 0.02321 0.02419 0.02454 Eigenvalues --- 0.02476 0.02512 0.04382 0.05523 0.05784 Eigenvalues --- 0.07081 0.07427 0.09322 0.12749 0.15799 Eigenvalues --- 0.15958 0.15983 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16048 Eigenvalues --- 0.17044 0.17508 0.21980 0.22000 0.22039 Eigenvalues --- 0.22963 0.23159 0.23337 0.23426 0.23637 Eigenvalues --- 0.23889 0.23957 0.24692 0.24815 0.24943 Eigenvalues --- 0.24966 0.24970 0.24986 0.24996 0.25000 Eigenvalues --- 0.25000 0.25237 0.26452 0.26614 0.27724 Eigenvalues --- 0.32429 0.34171 0.34813 0.34908 0.34941 Eigenvalues --- 0.35046 0.35139 0.35168 0.35199 0.35251 Eigenvalues --- 0.35316 0.35477 0.35577 0.35637 0.36283 Eigenvalues --- 0.39619 0.41428 0.41656 0.42064 0.42255 Eigenvalues --- 0.42760 0.44118 0.44216 0.45115 0.45155 Eigenvalues --- 0.46129 0.46184 0.46670 0.46860 0.48309 Eigenvalues --- 0.48469 0.49463 0.49886 0.51049 0.51376 Eigenvalues --- 0.52812 0.53164 0.53659 0.55269 0.56430 Eigenvalues --- 0.57834 0.61380 1.22432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.42825653D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.73173 1.73173 Iteration 1 RMS(Cart)= 0.03135462 RMS(Int)= 0.00031973 Iteration 2 RMS(Cart)= 0.00053324 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38981 -0.00007 -0.00049 0.00039 -0.00010 3.38971 R2 3.21361 0.00001 0.00070 -0.00086 -0.00016 3.21345 R3 2.53853 -0.00002 0.00048 -0.00063 -0.00015 2.53838 R4 2.57159 0.00009 0.00005 0.00009 0.00014 2.57173 R5 1.82625 -0.00020 0.01539 -0.01980 -0.00441 1.82184 R6 2.68706 -0.00035 0.00166 -0.00281 -0.00115 2.68591 R7 2.57178 -0.00005 -0.00097 0.00116 0.00019 2.57197 R8 2.49147 -0.00007 -0.00096 0.00112 0.00016 2.49164 R9 2.57441 -0.00034 0.00086 -0.00166 -0.00079 2.57362 R10 2.50258 0.00015 -0.00096 0.00142 0.00047 2.50305 R11 2.55859 0.00021 -0.00063 0.00112 0.00049 2.55908 R12 2.72119 -0.00004 -0.00064 0.00073 0.00009 2.72128 R13 2.53310 0.00006 0.00032 -0.00031 0.00001 2.53311 R14 2.54486 -0.00006 0.00035 -0.00054 -0.00019 2.54467 R15 2.20798 -0.00000 0.00005 -0.00007 -0.00001 2.20797 R16 2.04267 0.00002 0.00744 -0.00936 -0.00192 2.04075 R17 2.04210 -0.00001 0.00743 -0.00944 -0.00201 2.04009 R18 2.92634 0.00020 0.00093 -0.00055 0.00038 2.92673 R19 2.05841 -0.00016 0.00539 -0.00722 -0.00183 2.05658 R20 2.06809 0.00003 0.00613 -0.00768 -0.00155 2.06653 R21 2.95195 0.00038 0.00210 -0.00145 0.00065 2.95260 R22 2.78768 -0.00011 0.00073 -0.00119 -0.00046 2.78722 R23 2.63794 0.00006 0.00066 -0.00074 -0.00007 2.63787 R24 2.63602 0.00026 0.00124 -0.00110 0.00014 2.63617 R25 2.62476 0.00001 0.00010 -0.00011 -0.00001 2.62475 R26 2.04708 0.00001 0.00676 -0.00853 -0.00178 2.04531 R27 2.64322 -0.00003 -0.00034 0.00038 0.00004 2.64327 R28 2.58856 -0.00001 -0.00003 0.00002 -0.00001 2.58855 R29 2.05548 0.00001 0.00755 -0.00953 -0.00198 2.05350 R30 2.57892 -0.00007 0.00001 -0.00013 -0.00012 2.57880 R31 2.61322 -0.00007 0.00081 -0.00115 -0.00034 2.61288 R32 2.04979 0.00005 0.00609 -0.00758 -0.00149 2.04830 R33 2.63844 0.00006 -0.00020 0.00036 0.00016 2.63860 R34 2.04362 0.00004 0.00768 -0.00962 -0.00193 2.04169 R35 2.76952 0.00007 0.00040 -0.00035 0.00005 2.76957 R36 2.64975 0.00005 0.00058 -0.00063 -0.00005 2.64970 R37 2.65085 0.00004 0.00054 -0.00062 -0.00008 2.65078 R38 2.61608 0.00004 0.00060 -0.00068 -0.00008 2.61600 R39 2.05245 0.00003 0.00717 -0.00900 -0.00184 2.05062 R40 2.65163 0.00002 0.00028 -0.00031 -0.00003 2.65160 R41 2.05002 0.00005 0.00747 -0.00934 -0.00187 2.04815 R42 2.65199 0.00002 0.00032 -0.00036 -0.00004 2.65194 R43 2.69372 0.00002 -0.00016 0.00023 0.00008 2.69379 R44 2.61573 0.00004 0.00060 -0.00070 -0.00010 2.61563 R45 2.05032 0.00005 0.00743 -0.00929 -0.00186 2.04846 R46 2.04971 0.00004 0.00697 -0.00870 -0.00174 2.04797 A1 1.54646 -0.00001 -0.00070 0.00087 0.00017 1.54662 A2 1.87873 0.00026 -0.00048 0.00198 0.00151 1.88023 A3 1.78161 -0.00011 -0.00218 0.00242 0.00024 1.78185 A4 1.77200 -0.00002 -0.00083 0.00090 0.00008 1.77207 A5 1.91460 0.00001 -0.00140 0.00182 0.00041 1.91501 A6 2.09625 -0.00013 0.00003 -0.00042 -0.00039 2.09586 A7 2.26178 0.00013 0.00144 -0.00130 0.00015 2.26192 A8 1.95742 -0.00001 0.00039 -0.00054 -0.00015 1.95727 A9 2.02570 0.00008 0.00216 -0.00243 -0.00028 2.02543 A10 2.14486 -0.00003 -0.00219 0.00264 0.00045 2.14531 A11 2.11259 -0.00004 0.00002 -0.00019 -0.00018 2.11241 A12 1.93066 0.00004 0.00224 -0.00270 -0.00046 1.93020 A13 2.21655 0.00002 -0.00377 0.00489 0.00112 2.21766 A14 2.13598 -0.00006 0.00152 -0.00218 -0.00066 2.13532 A15 1.95091 -0.00009 0.00028 -0.00077 -0.00049 1.95042 A16 1.87956 -0.00005 -0.00354 0.00341 -0.00013 1.87943 A17 1.91590 0.00006 -0.00313 0.00479 0.00166 1.91756 A18 1.92283 0.00001 0.00424 -0.00580 -0.00155 1.92127 A19 1.88091 0.00006 0.00347 -0.00352 -0.00005 1.88087 A20 1.91384 -0.00000 -0.00140 0.00198 0.00059 1.91443 A21 1.81839 -0.00002 -0.00207 0.00266 0.00058 1.81898 A22 1.93565 0.00002 -0.00037 0.00051 0.00014 1.93579 A23 1.95346 -0.00008 -0.00451 0.00430 -0.00021 1.95325 A24 1.89684 0.00017 0.00189 -0.00077 0.00113 1.89797 A25 1.94894 0.00002 0.00161 -0.00177 -0.00016 1.94878 A26 1.90870 -0.00009 0.00335 -0.00469 -0.00134 1.90736 A27 2.09171 -0.00011 -0.00163 0.00181 0.00018 2.09189 A28 2.10785 0.00021 0.00357 -0.00367 -0.00010 2.10774 A29 2.07632 -0.00009 -0.00172 0.00198 0.00026 2.07658 A30 2.08615 0.00001 0.00141 -0.00178 -0.00037 2.08579 A31 2.12135 0.00001 0.00077 -0.00092 -0.00015 2.12120 A32 2.07296 -0.00002 -0.00240 0.00293 0.00053 2.07350 A33 2.07274 -0.00001 0.00060 -0.00080 -0.00020 2.07254 A34 2.08828 -0.00006 0.00002 -0.00023 -0.00022 2.08806 A35 2.12103 0.00007 -0.00062 0.00104 0.00042 2.12145 A36 2.03912 -0.00005 0.00032 -0.00062 -0.00030 2.03882 A37 2.08298 0.00001 0.00058 -0.00075 -0.00017 2.08281 A38 2.15973 0.00004 -0.00090 0.00130 0.00040 2.16014 A39 2.15485 0.00008 0.00001 0.00022 0.00023 2.15508 A40 2.07202 0.00019 0.00192 -0.00166 0.00026 2.07228 A41 2.12281 -0.00017 -0.00254 0.00274 0.00019 2.12300 A42 2.08638 -0.00001 0.00065 -0.00079 -0.00015 2.08624 A43 2.23483 -0.00021 -0.00082 0.00025 -0.00058 2.23425 A44 2.04590 0.00005 0.00135 -0.00157 -0.00022 2.04567 A45 2.00235 0.00015 -0.00051 0.00131 0.00080 2.00315 A46 1.96423 0.00003 0.00041 -0.00041 -0.00000 1.96423 A47 2.18426 -0.00018 -0.00144 0.00121 -0.00023 2.18403 A48 2.13344 0.00015 0.00106 -0.00084 0.00022 2.13367 A49 1.95003 0.00000 0.00111 -0.00140 -0.00029 1.94974 A50 2.10080 -0.00000 -0.00064 0.00080 0.00016 2.10097 A51 2.23231 0.00000 -0.00046 0.00060 0.00014 2.23245 A52 2.00648 -0.00001 -0.00119 0.00147 0.00028 2.00677 A53 2.09062 0.00004 0.00036 -0.00033 0.00004 2.09065 A54 2.18606 -0.00003 0.00082 -0.00114 -0.00032 2.18574 A55 2.12455 -0.00004 0.00093 -0.00133 -0.00039 2.12416 A56 2.08503 -0.00001 -0.00005 0.00001 -0.00004 2.08498 A57 2.07360 0.00006 -0.00088 0.00132 0.00044 2.07404 A58 2.10979 -0.00003 0.00048 -0.00071 -0.00023 2.10956 A59 2.09914 0.00000 0.00067 -0.00088 -0.00020 2.09894 A60 2.07425 0.00003 -0.00115 0.00158 0.00043 2.07468 A61 2.09332 -0.00003 0.00014 -0.00030 -0.00016 2.09316 A62 2.10342 0.00003 -0.00047 0.00070 0.00023 2.10366 A63 2.08645 0.00001 0.00032 -0.00040 -0.00008 2.08637 A64 2.08673 0.00007 -0.00035 0.00068 0.00033 2.08706 A65 2.09620 -0.00003 0.00017 -0.00034 -0.00016 2.09604 A66 2.10026 -0.00003 0.00017 -0.00034 -0.00017 2.10009 A67 2.09542 -0.00003 0.00010 -0.00023 -0.00013 2.09529 A68 2.08535 0.00001 0.00035 -0.00043 -0.00009 2.08526 A69 2.10242 0.00002 -0.00045 0.00066 0.00021 2.10263 A70 2.10751 -0.00003 0.00051 -0.00076 -0.00025 2.10727 A71 2.06958 0.00000 0.00099 -0.00129 -0.00029 2.06929 A72 2.10609 0.00003 -0.00151 0.00205 0.00054 2.10663 A73 3.13989 -0.00000 0.00000 -0.00004 -0.00004 3.13985 A74 3.14151 -0.00000 -0.00002 0.00000 -0.00002 3.14149 D1 -0.01328 0.00002 0.00112 0.00001 0.00113 -0.01215 D2 3.07536 0.00003 0.00184 -0.00078 0.00106 3.07643 D3 0.00467 -0.00003 -0.00119 -0.00013 -0.00131 0.00335 D4 3.13720 -0.00000 -0.00022 -0.00007 -0.00029 3.13691 D5 -2.98797 -0.00013 0.00105 -0.00553 -0.00449 -2.99246 D6 -0.95018 0.00006 0.00194 -0.00471 -0.00277 -0.95296 D7 1.18662 -0.00010 0.00280 -0.00734 -0.00455 1.18207 D8 0.00434 0.00002 0.00074 -0.00040 0.00034 0.00468 D9 3.13709 -0.00001 -0.00155 0.00159 0.00004 3.13713 D10 -0.01477 -0.00002 -0.00075 0.00033 -0.00042 -0.01519 D11 3.12842 0.00001 0.00198 -0.00209 -0.00012 3.12831 D12 -0.01629 -0.00001 -0.00004 -0.00013 -0.00017 -0.01646 D13 -3.01674 -0.00005 -0.00062 -0.00072 -0.00134 -3.01808 D14 0.00745 -0.00001 -0.00043 0.00033 -0.00011 0.00734 D15 -3.12547 0.00002 0.00183 -0.00164 0.00018 -3.12529 D16 0.02072 0.00002 0.00055 -0.00015 0.00040 0.02111 D17 -3.12239 -0.00001 -0.00204 0.00215 0.00011 -3.12228 D18 3.00373 0.00004 0.00102 0.00064 0.00166 3.00539 D19 -0.13938 0.00001 -0.00157 0.00294 0.00137 -0.13801 D20 1.70177 -0.00003 -0.00282 0.00341 0.00059 1.70237 D21 -0.41257 0.00004 -0.00591 0.00882 0.00290 -0.40967 D22 -2.49526 0.00004 -0.00037 0.00169 0.00133 -2.49394 D23 -1.26710 -0.00006 -0.00323 0.00239 -0.00084 -1.26795 D24 2.90174 0.00001 -0.00632 0.00779 0.00147 2.90320 D25 0.81905 0.00001 -0.00079 0.00067 -0.00011 0.81894 D26 0.01842 -0.00001 -0.00072 0.00011 -0.00062 0.01780 D27 -3.07199 -0.00001 -0.00133 0.00080 -0.00054 -3.07253 D28 -0.01520 -0.00001 -0.00019 -0.00023 -0.00041 -0.01561 D29 3.13375 -0.00001 0.00002 -0.00021 -0.00018 3.13357 D30 1.17891 0.00021 0.03041 -0.00415 0.02625 1.20516 D31 -0.88568 0.00012 0.03103 -0.00577 0.02526 -0.86042 D32 -2.99266 0.00011 0.02458 0.00170 0.02628 -2.96639 D33 -3.01520 0.00010 0.02897 -0.00424 0.02473 -2.99047 D34 1.20339 0.00001 0.02959 -0.00585 0.02374 1.22713 D35 -0.90359 -0.00000 0.02314 0.00161 0.02475 -0.87884 D36 -0.92774 0.00014 0.03184 -0.00732 0.02452 -0.90322 D37 -2.99233 0.00005 0.03246 -0.00893 0.02353 -2.96880 D38 1.18387 0.00004 0.02601 -0.00146 0.02455 1.20842 D39 -0.09170 -0.00019 -0.01661 -0.02744 -0.04405 -0.13575 D40 -3.10236 -0.00024 -0.01840 -0.02866 -0.04705 3.13377 D41 1.89725 -0.00011 -0.01822 -0.02441 -0.04263 1.85462 D42 -1.11342 -0.00016 -0.02001 -0.02563 -0.04564 -1.15905 D43 -2.25431 -0.00003 -0.01297 -0.02997 -0.04295 -2.29726 D44 1.01821 -0.00008 -0.01476 -0.03119 -0.04595 0.97226 D45 0.22479 -0.00002 0.00181 -0.00437 -0.00256 0.22222 D46 -2.93389 -0.00001 0.00310 -0.00553 -0.00243 -2.93632 D47 -1.80625 0.00005 0.00627 -0.00933 -0.00306 -1.80931 D48 1.31826 0.00006 0.00756 -0.01048 -0.00293 1.31534 D49 2.37688 -0.00012 0.00064 -0.00412 -0.00348 2.37340 D50 -0.78179 -0.00011 0.00192 -0.00527 -0.00335 -0.78514 D51 -3.03074 -0.00002 -0.00094 0.00014 -0.00080 -3.03154 D52 0.03069 -0.00003 -0.00424 0.00373 -0.00050 0.03018 D53 -0.01771 0.00005 0.00121 0.00092 0.00213 -0.01559 D54 3.04371 0.00004 -0.00209 0.00451 0.00242 3.04613 D55 -0.00898 -0.00013 0.00013 -0.00419 -0.00406 -0.01304 D56 3.06621 0.00001 0.00046 0.00084 0.00129 3.06750 D57 -3.02078 -0.00018 -0.00164 -0.00539 -0.00703 -3.02781 D58 0.05441 -0.00004 -0.00132 -0.00036 -0.00168 0.05273 D59 -3.13436 -0.00002 -0.00044 -0.00045 -0.00089 -3.13525 D60 -0.04427 -0.00002 -0.00050 -0.00030 -0.00079 -0.04506 D61 0.08517 -0.00001 0.00262 -0.00377 -0.00115 0.08403 D62 -3.10792 -0.00001 0.00257 -0.00362 -0.00105 -3.10897 D63 -3.12637 -0.00002 -0.00012 -0.00079 -0.00091 -3.12728 D64 0.06889 0.00001 -0.00006 0.00052 0.00046 0.06935 D65 0.06717 -0.00002 -0.00008 -0.00093 -0.00101 0.06616 D66 -3.02075 0.00001 -0.00002 0.00038 0.00036 -3.02039 D67 -0.02961 0.00004 -0.00007 0.00160 0.00153 -0.02808 D68 3.05572 0.00000 -0.00008 0.00015 0.00007 3.05579 D69 3.04243 0.00015 0.00123 0.00410 0.00534 3.04777 D70 -0.03076 -0.00001 0.00072 -0.00090 -0.00018 -0.03094 D71 0.04081 0.00001 0.00108 -0.00101 0.00008 0.04088 D72 3.12458 0.00001 0.00184 -0.00185 -0.00001 3.12458 D73 -3.08406 0.00000 -0.00019 0.00014 -0.00005 -3.08411 D74 -0.00029 0.00000 0.00057 -0.00070 -0.00013 -0.00041 D75 0.00477 0.00003 0.00107 0.00023 0.00130 0.00607 D76 3.13854 0.00003 0.00084 0.00021 0.00106 3.13959 D77 -3.12692 0.00000 0.00001 0.00017 0.00018 -3.12673 D78 0.00685 0.00000 -0.00022 0.00015 -0.00006 0.00679 D79 -3.11718 0.00000 -0.00011 0.00013 0.00002 -3.11716 D80 0.02361 0.00000 0.00003 -0.00006 -0.00003 0.02358 D81 0.03259 0.00000 0.00014 0.00014 0.00028 0.03286 D82 -3.10981 0.00000 0.00027 -0.00005 0.00022 -3.10959 D83 -3.14090 -0.00000 0.00005 -0.00009 -0.00005 -3.14095 D84 0.00368 -0.00000 0.00014 -0.00019 -0.00005 0.00363 D85 0.00150 -0.00000 -0.00009 0.00009 0.00000 0.00150 D86 -3.13711 0.00000 0.00000 0.00000 0.00001 -3.13711 D87 3.14105 -0.00000 -0.00011 0.00014 0.00003 3.14108 D88 -0.00060 0.00000 -0.00006 0.00008 0.00003 -0.00057 D89 -0.00133 -0.00000 0.00002 -0.00004 -0.00002 -0.00135 D90 3.14021 -0.00000 0.00008 -0.00010 -0.00002 3.14019 D91 -0.00062 0.00000 0.00009 -0.00009 0.00000 -0.00062 D92 -3.14104 0.00000 0.00005 -0.00003 0.00002 -3.14103 D93 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D94 -0.00239 0.00000 -0.00004 0.00005 0.00001 -0.00238 D95 -0.00044 0.00000 -0.00002 0.00003 0.00001 -0.00043 D96 -3.14123 0.00000 -0.00006 0.00007 0.00002 -3.14121 D97 3.13999 -0.00000 0.00001 -0.00002 -0.00000 3.13999 D98 -0.00079 -0.00000 -0.00002 0.00002 0.00000 -0.00079 D99 0.00061 -0.00000 -0.00004 0.00002 -0.00003 0.00058 D100 -3.14099 0.00000 -0.00002 0.00002 0.00000 -3.14099 D101 3.14139 -0.00000 -0.00001 -0.00002 -0.00003 3.14136 D102 -0.00021 0.00000 0.00002 -0.00002 -0.00000 -0.00021 D103 0.00029 0.00000 0.00004 -0.00001 0.00003 0.00032 D104 -3.14125 0.00000 -0.00001 0.00005 0.00003 -3.14121 D105 -3.14129 0.00000 0.00002 -0.00002 0.00000 -3.14129 D106 0.00035 -0.00000 -0.00004 0.00004 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000377 0.000002 NO RMS Force 0.000084 0.000001 NO Maximum Displacement 0.146408 0.000006 NO RMS Displacement 0.031343 0.000004 NO Predicted change in Energy=-3.271098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.219324 5.341223 7.790917 2 9 0 0.114128 7.363095 1.044311 3 9 0 2.781826 10.165234 4.890707 4 8 0 2.572041 5.924188 5.064730 5 1 0 1.621150 5.766887 5.087288 6 7 0 4.884238 6.206862 1.596747 7 7 0 4.764088 8.232243 2.632862 8 7 0 4.636071 7.217452 3.532073 9 7 0 1.793709 7.721239 8.797080 10 7 0 0.032173 9.138680 16.060620 11 6 0 4.914338 7.564050 1.499112 12 6 0 4.695435 6.027031 2.889226 13 6 0 4.296670 7.505107 4.901663 14 6 0 2.781356 7.326275 5.167157 15 6 0 1.984295 8.091325 4.062335 16 6 0 1.335403 7.377502 3.053408 17 6 0 0.740802 8.064824 2.003052 18 6 0 0.729110 9.462761 1.956611 19 6 0 1.400580 10.119805 2.953497 20 6 0 2.035544 9.482942 3.979886 21 6 0 2.396120 7.844916 6.493067 22 6 0 2.116345 7.125682 7.640333 23 6 0 1.834525 5.499472 9.439714 24 6 0 1.646010 6.835169 9.800250 25 6 0 1.302308 7.307730 11.144318 26 6 0 1.167189 6.423572 12.224162 27 6 0 0.841193 6.888800 13.486562 28 6 0 0.642414 8.261789 13.696941 29 6 0 0.776884 9.153921 12.622043 30 6 0 1.102945 8.678802 11.363563 31 6 0 0.307070 8.744743 14.995530 32 1 0 5.059786 8.081975 0.562723 33 1 0 4.597883 5.085139 3.407679 34 1 0 1.345611 6.295492 3.029156 35 1 0 0.157726 9.964912 1.180589 36 1 0 2.333182 8.921185 6.605089 37 1 0 1.755075 4.624559 10.068615 38 1 0 1.320367 5.358804 12.081566 39 1 0 0.738651 6.200521 14.317496 40 1 0 0.623502 10.214323 12.786566 41 1 0 1.209789 9.358350 10.526134 42 1 0 4.593411 8.531808 5.107138 43 1 0 4.834731 6.825609 5.568486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.350953 0.000000 3 F 5.656740 5.455580 0.000000 4 O 2.810045 4.927023 4.249795 0.000000 5 H 2.801537 4.600506 4.553160 0.964077 0.000000 6 N 6.798444 4.939232 5.562285 4.177686 4.798457 7 N 6.437340 4.990094 3.572629 4.005767 4.688309 8 N 5.243916 5.163152 3.738118 2.877810 3.689523 9 N 2.618776 7.940698 4.712668 4.214930 4.196645 10 N 9.359076 15.121143 11.549086 11.734288 11.589127 11 C 7.196588 4.825894 4.776681 4.570463 5.191328 12 C 5.534260 5.116361 4.979211 3.041742 3.788189 13 C 4.164799 5.691484 3.061232 2.345259 3.195977 14 C 3.337727 4.910531 2.852387 1.421320 1.945288 15 C 4.639032 3.624406 2.371360 2.459009 2.566207 16 C 5.231801 2.351210 3.638579 2.772510 2.610058 17 C 6.565318 1.343254 4.112912 4.160484 3.945635 18 C 7.297050 2.370462 3.649114 5.057498 4.925074 19 C 6.848782 3.591573 2.379640 4.840746 4.852794 20 C 5.631302 4.099170 1.360902 3.758915 3.899632 21 C 2.825623 5.926937 2.846085 2.400061 2.625833 22 C 1.793760 6.897299 4.152370 2.878364 2.934209 23 C 1.700483 8.770156 6.584844 4.456994 4.365851 24 C 2.568654 8.904597 6.040118 4.910456 4.832583 25 C 3.994166 10.169807 7.032920 6.363003 6.258073 26 C 4.683175 11.268571 8.389675 7.313034 7.181385 27 C 6.060908 12.472497 9.401585 8.651796 8.509690 28 C 6.774767 12.695502 9.260127 9.148929 9.017127 29 C 6.321160 11.734145 8.050845 8.412297 8.304054 30 C 5.014931 10.449680 6.850255 7.030039 6.938258 31 C 8.194333 14.020794 10.499984 10.569125 10.429175 32 H 8.235698 5.020782 5.316061 5.577901 6.136410 33 H 4.993586 5.556857 5.595069 2.748428 3.485227 34 H 4.934407 2.568255 4.528023 2.405319 2.142721 35 H 8.326171 2.605749 4.548737 6.102698 5.918389 36 H 3.772967 6.186606 2.165189 3.378128 3.572157 37 H 2.432497 9.572374 7.652714 5.234056 5.112384 38 H 4.383846 11.282428 8.771892 7.149989 7.012627 39 H 6.747371 13.338629 10.428704 9.436703 9.282434 40 H 7.158929 12.094193 8.185681 9.045928 8.947283 41 H 4.963655 9.751229 5.905963 6.593643 6.530610 42 H 4.797790 6.159256 2.448829 3.299609 4.059497 43 H 3.739379 6.560575 3.978303 2.487187 3.417535 6 7 8 9 10 6 N 0.000000 7 N 2.278188 0.000000 8 N 2.197354 1.361899 0.000000 9 N 7.980571 6.861623 6.004426 0.000000 10 N 15.535177 14.265951 13.485232 7.607310 0.000000 11 C 1.361029 1.324555 2.080984 7.938727 15.438670 12 C 1.318517 2.221124 1.354208 6.796550 14.314818 13 C 3.599048 2.427893 1.440040 4.635278 12.057231 14 C 4.292205 3.342852 2.474936 3.782564 11.380262 15 C 4.247352 3.128977 2.841962 4.753009 12.201089 16 C 4.010796 3.558556 3.339033 5.772173 13.190441 17 C 4.559076 4.075723 4.269551 6.883711 14.116322 18 C 5.291075 4.272299 4.773661 7.138508 14.124936 19 C 5.411817 3.870256 4.384838 6.328913 13.214834 20 C 4.952486 3.289936 3.477891 5.134924 12.250557 21 C 5.731309 4.545160 3.765445 2.384674 9.939826 22 C 6.710469 5.771463 4.820294 1.340465 8.904896 23 C 8.444719 7.898329 6.760202 2.313199 7.767156 24 C 8.841853 7.940131 6.955333 1.346583 6.863153 25 C 10.256619 9.234908 8.310740 2.433514 5.397745 26 C 11.260789 10.402020 9.392327 3.717708 4.835131 27 C 12.576921 11.618810 10.658375 4.857106 3.513154 28 C 12.985780 11.806901 10.971074 5.062243 2.593899 29 C 12.129000 10.794953 10.063338 4.209138 3.518330 30 C 10.761011 9.477791 8.714973 2.825052 4.839461 31 C 14.384668 13.151548 12.348429 6.455883 1.168406 32 H 2.148505 2.096543 3.121534 8.865778 16.327227 33 H 2.149357 3.245339 2.136280 6.622542 14.048980 34 H 3.818577 3.948929 3.453993 5.958398 13.402534 35 H 6.052772 5.131258 5.756178 8.106877 14.903482 36 H 6.241708 4.707710 4.201122 2.556507 9.733911 37 H 9.168854 8.795452 7.599317 3.347793 7.697390 38 H 11.106386 10.459153 9.356404 4.073451 5.637356 39 H 13.379214 12.524484 11.513009 5.822432 3.488606 40 H 12.626388 11.143195 10.522717 4.847767 3.496586 41 H 10.157135 8.729542 8.077112 2.451677 5.662647 42 H 4.220521 2.498182 2.051873 4.702236 11.880739 43 H 4.019951 3.255994 2.083262 4.524798 11.768592 11 12 13 14 15 11 C 0.000000 12 C 2.083929 0.000000 13 C 3.458662 2.528562 0.000000 14 C 4.249789 3.246645 1.548756 0.000000 15 C 3.928522 3.603855 2.528873 1.562446 0.000000 16 C 3.906330 3.624988 3.493055 2.561511 1.395901 17 C 4.233572 4.536190 4.621625 3.836779 2.405748 18 C 4.618500 5.329704 5.023268 4.368511 2.808986 19 C 4.581879 5.254616 4.361116 3.822387 2.384319 20 C 4.257211 4.495318 3.142323 2.572365 1.394999 21 C 5.599991 4.645345 2.502025 1.474935 2.477655 22 C 6.762805 5.516498 3.521092 2.568866 3.708365 23 C 8.763612 7.167427 5.538830 4.742197 5.971292 24 C 8.951097 7.596996 5.609900 4.795388 5.883539 25 C 10.302546 9.016654 6.926464 6.157465 7.157766 26 C 11.417903 9.987332 8.036315 7.295322 8.370453 27 C 12.678542 11.309348 9.274731 8.553836 9.569158 28 C 12.943075 11.757033 9.554217 8.843499 9.729097 29 C 11.973546 10.948068 8.643595 7.933065 8.709509 30 C 10.633757 9.578740 7.302985 6.560628 7.377658 31 C 14.309935 13.160786 10.924273 10.233819 11.080378 32 H 1.079919 3.125405 4.443143 5.192604 4.658971 33 H 3.144483 1.079570 2.859889 3.379086 4.036901 34 H 4.084861 3.363476 3.698405 2.773973 2.168040 35 H 5.337692 6.246371 6.085055 5.453308 3.892447 36 H 5.880067 5.269156 2.960105 2.193683 2.697403 37 H 9.594683 7.883925 6.438529 5.690062 6.938761 38 H 11.391579 9.815128 8.063251 7.335836 8.497973 39 H 13.550149 12.095106 10.149845 9.442916 10.502147 40 H 12.362922 11.492232 9.110637 8.429268 9.081359 41 H 9.921206 9.031598 6.678174 5.942877 6.632187 42 H 3.749321 3.347155 1.088297 2.177259 2.844841 43 H 4.136597 2.799208 1.093563 2.151298 3.463453 16 17 18 19 20 16 C 0.000000 17 C 1.388960 0.000000 18 C 2.432870 1.398756 0.000000 19 C 2.744896 2.358303 1.369803 0.000000 20 C 2.404462 2.755954 2.408489 1.364642 0.000000 21 C 3.629718 4.790477 5.096644 4.323746 3.021461 22 C 4.659739 5.878183 6.300083 5.607452 4.354546 23 C 6.675404 7.942367 8.539697 7.975387 6.761521 24 C 6.775728 7.945297 8.322717 7.597835 6.406175 25 C 8.091279 9.189735 9.454453 8.660657 7.523182 26 C 9.221768 10.360820 10.716864 9.983078 8.836395 27 C 10.456279 11.544007 11.814296 11.031671 9.926376 28 C 10.702663 11.695961 11.801915 10.929255 9.892077 29 C 9.748148 10.674755 10.670009 9.736668 8.739528 30 C 8.414637 9.387613 9.446962 8.537816 7.485658 31 C 12.064041 13.017484 13.065491 12.169516 11.174836 32 H 4.535506 4.552852 4.754393 4.822690 4.773442 33 H 4.003025 5.072334 6.019682 5.981378 5.121882 34 H 1.082330 2.132890 3.400297 3.825456 3.397019 35 H 3.404272 2.150990 1.086668 2.170687 3.405079 36 H 3.999120 4.944468 4.947191 3.954815 2.701083 37 H 7.547712 8.827088 9.500811 8.997127 7.794560 38 H 9.251109 10.451549 10.941059 10.295398 9.119058 39 H 11.341123 12.454764 12.784122 12.039078 10.923479 40 H 10.163106 10.996284 10.856515 9.864179 8.949100 41 H 7.731829 8.633428 8.583628 7.613215 6.599300 42 H 4.020553 4.969509 5.072013 4.165823 2.952633 43 H 4.344594 5.568503 6.070941 5.429851 4.173789 21 22 23 24 25 21 C 0.000000 22 C 1.382674 0.000000 23 C 3.807784 2.441671 0.000000 24 C 3.538321 2.229542 1.396285 0.000000 25 C 4.808235 3.601904 2.541403 1.465593 0.000000 26 C 6.031247 4.733429 3.008729 2.504801 1.402161 27 C 7.227788 5.988365 4.392485 3.773526 2.423682 28 C 7.425972 6.336064 5.213013 4.269267 2.803849 29 C 6.473002 5.543044 4.959921 3.754264 2.422429 30 C 5.107778 4.159520 3.787420 2.477468 1.402731 31 C 8.801459 7.745564 6.613017 5.694748 4.229342 32 H 6.505405 7.724694 9.791455 9.926747 11.255587 33 H 4.688683 5.313869 6.647801 7.255421 8.698063 34 H 3.937381 4.748284 6.478267 6.799207 8.178164 35 H 6.142249 7.322957 9.537555 9.290256 10.375288 36 H 1.083912 2.083885 4.471228 3.877206 4.926514 37 H 4.854501 3.504667 1.080417 2.229509 2.926011 38 H 6.210420 4.845616 2.695094 2.736805 2.162654 39 H 8.165348 6.880296 5.048284 4.650976 3.407738 40 H 6.954451 6.184820 5.907438 4.624098 3.406764 41 H 4.468052 3.759587 4.057283 2.661510 2.143771 42 H 2.687137 3.811839 5.964706 5.795779 6.984072 43 H 2.800118 3.431066 5.074079 5.298667 6.618184 26 27 28 29 30 26 C 0.000000 27 C 1.384328 0.000000 28 C 2.413195 1.403165 0.000000 29 C 2.786656 2.425346 1.403349 0.000000 30 C 2.414710 2.789219 2.414671 1.384133 0.000000 31 C 3.715928 2.450876 1.425494 2.453893 3.718729 32 H 12.405312 13.647190 13.858325 12.842099 11.518287 33 H 9.554655 10.906410 11.471955 10.773092 9.403462 34 H 9.197629 10.486362 10.870255 10.025844 8.671875 35 H 11.641332 12.703014 12.640990 11.486859 10.307303 36 H 6.258721 7.328799 7.320373 6.219322 4.920906 37 H 2.868525 4.200515 5.256634 5.290743 4.305700 38 H 1.085140 2.131786 3.390631 3.871744 3.403703 39 H 2.148358 1.083833 2.154803 3.405671 3.873022 40 H 3.870619 3.405362 2.154421 1.083996 2.147703 41 H 3.390875 3.872812 3.402701 2.149891 1.083738 42 H 8.175309 9.327022 9.458752 8.451431 7.165739 43 H 7.609897 8.868386 9.257965 8.464031 7.137470 31 32 33 34 35 31 C 0.000000 32 H 15.209650 0.000000 33 H 12.887283 4.157903 0.000000 34 H 12.258528 4.803114 3.490775 0.000000 35 H 13.869525 5.287476 6.963269 4.277022 0.000000 36 H 8.633410 6.681977 5.483388 4.544982 5.936933 37 H 6.583853 10.641279 7.256842 7.246631 10.491325 38 H 4.580670 12.413004 9.276493 9.100778 11.891143 39 H 2.668156 14.539802 11.625913 11.305045 13.677954 40 H 2.671950 13.177627 11.404725 10.539722 11.617997 41 H 4.600752 10.757377 8.967269 8.099644 9.424116 42 H 10.779533 4.590377 3.842877 4.457278 6.094824 43 H 10.632589 5.165923 2.784676 4.347779 7.140255 36 37 38 39 40 36 H 0.000000 37 H 5.548983 0.000000 38 H 6.611215 2.186334 0.000000 39 H 8.332212 4.644326 2.458915 0.000000 40 H 6.542620 6.317688 4.955675 4.297396 0.000000 41 H 4.102160 4.787007 4.292781 4.956639 2.487162 42 H 2.739362 6.923799 8.332072 10.253036 8.807079 43 H 3.423993 5.880482 7.544700 9.680588 9.017678 41 42 43 41 H 0.000000 42 H 6.441862 0.000000 43 H 6.643286 1.783869 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): 0.3494707 0.0570414 0.0542444 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 2811.7771505344 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2811.7737132900 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= 0.029537 -0.013661 0.008418 Rot= 0.999999 0.000203 0.000057 -0.001090 Ang= 0.13 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1754.59585044 A.U. after 21 cycles NFock= 21 Conv=0.29D-08 -V/T= 2.0064 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 -0.000008112 -0.000099355 0.000025042 2 9 -0.000061810 -0.000029139 -0.000048536 3 9 0.000885239 0.000780609 -0.000913294 4 8 0.002119291 0.000324604 -0.000498171 5 1 -0.002172804 -0.000349239 -0.000201601 6 7 -0.000068182 0.000083649 -0.000046119 7 7 0.000037044 -0.000116632 0.000208830 8 7 0.000257551 0.000137369 0.000023455 9 7 -0.000033108 -0.000072534 0.000186884 10 7 -0.000006796 0.000010228 0.000019488 11 6 -0.000119041 -0.000620060 0.000786014 12 6 0.000103768 0.000862563 -0.000458108 13 6 -0.000734927 0.000090206 -0.000643773 14 6 -0.000539647 -0.000005103 0.000437882 15 6 -0.000042618 0.000534159 0.000090567 16 6 0.000052634 0.000366871 -0.000006555 17 6 0.000078514 0.000078016 0.000009905 18 6 0.000354203 -0.000454970 0.000481936 19 6 0.000023944 0.000303560 0.000080168 20 6 -0.000356840 -0.000439714 -0.000329796 21 6 -0.000034947 -0.000947514 0.000895378 22 6 0.000233811 -0.000118968 -0.000225463 23 6 0.000081630 0.000597939 -0.000427667 24 6 -0.000044383 0.000083717 -0.000035968 25 6 -0.000004670 -0.000016299 0.000017560 26 6 -0.000081386 0.000603235 0.000041055 27 6 0.000047112 0.000446011 -0.000427782 28 6 -0.000000587 -0.000005586 -0.000006631 29 6 0.000076203 -0.000602060 -0.000027746 30 6 -0.000045359 -0.000434968 0.000411416 31 6 -0.000000580 -0.000008012 -0.000018370 32 1 0.000095817 0.000314063 -0.000643951 33 1 -0.000066065 -0.000715557 0.000360182 34 1 0.000088339 -0.000793626 0.000273579 35 1 -0.000352030 0.000342267 -0.000521107 36 1 -0.000174918 -0.000105184 0.000327672 37 1 -0.000056880 -0.000613183 0.000452947 38 1 0.000095776 -0.000670706 -0.000068747 39 1 -0.000066883 -0.000464444 0.000555168 40 1 -0.000105501 0.000708009 0.000102595 41 1 0.000055495 0.000454076 -0.000511405 42 1 0.000196395 0.000817089 0.000004595 43 1 0.000295310 -0.000255387 0.000268471 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172804 RMS 0.000457893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002520312 RMS 0.000440282 Search for a local minimum. Step number 3 out of a maximum of 200 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 3 DE= 1.25D-04 DEPred=-3.27D-05 R=-3.82D+00 Trust test=-3.82D+00 RLast= 1.34D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00235 0.00893 0.01098 0.01160 0.01220 Eigenvalues --- 0.01385 0.01446 0.01504 0.01568 0.01717 Eigenvalues --- 0.01753 0.01753 0.01799 0.01829 0.01928 Eigenvalues --- 0.02010 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02152 0.02166 0.02172 0.02173 0.02178 Eigenvalues --- 0.02189 0.02210 0.02213 0.02219 0.02266 Eigenvalues --- 0.02283 0.02313 0.02418 0.02449 0.02473 Eigenvalues --- 0.02510 0.03163 0.04390 0.05528 0.06131 Eigenvalues --- 0.07030 0.07709 0.08886 0.12737 0.14029 Eigenvalues --- 0.15971 0.15983 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16036 0.16060 Eigenvalues --- 0.16954 0.18121 0.19455 0.22000 0.22076 Eigenvalues --- 0.22203 0.22967 0.23274 0.23348 0.23558 Eigenvalues --- 0.23750 0.23931 0.24249 0.24747 0.24926 Eigenvalues --- 0.24969 0.24975 0.24993 0.24999 0.25000 Eigenvalues --- 0.25045 0.25122 0.26445 0.26670 0.27800 Eigenvalues --- 0.32583 0.34182 0.34775 0.34876 0.34908 Eigenvalues --- 0.35041 0.35139 0.35157 0.35176 0.35298 Eigenvalues --- 0.35456 0.35577 0.35630 0.36132 0.36372 Eigenvalues --- 0.39627 0.41425 0.41656 0.42052 0.42257 Eigenvalues --- 0.42981 0.44120 0.44214 0.45112 0.45147 Eigenvalues --- 0.46029 0.46260 0.46670 0.46843 0.47587 Eigenvalues --- 0.48321 0.48614 0.49887 0.50795 0.51289 Eigenvalues --- 0.52868 0.53211 0.53663 0.55300 0.56429 Eigenvalues --- 0.57926 0.61361 1.22432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.79539525D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32219 0.39545 0.28236 Iteration 1 RMS(Cart)= 0.02953129 RMS(Int)= 0.00044038 Iteration 2 RMS(Cart)= 0.00070204 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38971 0.00010 -0.00001 0.00003 0.00002 3.38973 R2 3.21345 0.00009 0.00022 -0.00027 -0.00005 3.21339 R3 2.53838 0.00008 0.00018 -0.00025 -0.00007 2.53831 R4 2.57173 0.00027 -0.00009 0.00028 0.00019 2.57192 R5 1.82184 0.00220 0.00550 -0.00754 -0.00204 1.81980 R6 2.68591 0.00008 0.00105 -0.00175 -0.00070 2.68520 R7 2.57197 -0.00022 -0.00029 0.00033 0.00004 2.57201 R8 2.49164 -0.00013 -0.00027 0.00033 0.00006 2.49170 R9 2.57362 -0.00030 0.00068 -0.00130 -0.00062 2.57299 R10 2.50305 0.00006 -0.00047 0.00079 0.00032 2.50337 R11 2.55908 -0.00002 -0.00044 0.00075 0.00031 2.55939 R12 2.72128 -0.00015 -0.00017 0.00015 -0.00002 2.72127 R13 2.53311 0.00017 0.00005 0.00002 0.00007 2.53318 R14 2.54467 -0.00006 0.00019 -0.00033 -0.00014 2.54453 R15 2.20797 0.00002 0.00002 -0.00002 -0.00001 2.20796 R16 2.04075 0.00072 0.00251 -0.00336 -0.00084 2.03991 R17 2.04009 0.00081 0.00257 -0.00343 -0.00085 2.03924 R18 2.92673 0.00008 -0.00011 0.00041 0.00030 2.92703 R19 2.05658 0.00082 0.00212 -0.00283 -0.00071 2.05587 R20 2.06653 0.00047 0.00205 -0.00279 -0.00074 2.06580 R21 2.95260 0.00062 -0.00010 0.00098 0.00088 2.95348 R22 2.78722 0.00073 0.00043 -0.00031 0.00012 2.78735 R23 2.63787 0.00001 0.00016 -0.00019 -0.00003 2.63784 R24 2.63617 0.00076 0.00011 0.00035 0.00045 2.63662 R25 2.62475 -0.00002 0.00002 -0.00006 -0.00004 2.62472 R26 2.04531 0.00079 0.00230 -0.00302 -0.00071 2.04460 R27 2.64327 -0.00012 -0.00008 0.00002 -0.00006 2.64321 R28 2.58855 0.00002 -0.00000 -0.00001 -0.00001 2.58854 R29 2.05350 0.00072 0.00257 -0.00345 -0.00088 2.05263 R30 2.57880 0.00010 0.00008 -0.00010 -0.00002 2.57878 R31 2.61288 0.00013 0.00036 -0.00053 -0.00017 2.61271 R32 2.04830 -0.00006 0.00200 -0.00301 -0.00101 2.04729 R33 2.63860 0.00004 -0.00014 0.00026 0.00012 2.63872 R34 2.04169 0.00076 0.00256 -0.00339 -0.00083 2.04086 R35 2.76957 0.00009 0.00003 0.00005 0.00008 2.76965 R36 2.64970 0.00009 0.00013 -0.00013 0.00001 2.64971 R37 2.65078 0.00008 0.00014 -0.00016 -0.00002 2.65076 R38 2.61600 0.00012 0.00015 -0.00016 -0.00001 2.61599 R39 2.05062 0.00068 0.00241 -0.00322 -0.00081 2.04981 R40 2.65160 0.00004 0.00007 -0.00007 -0.00000 2.65159 R41 2.04815 0.00073 0.00249 -0.00329 -0.00081 2.04734 R42 2.65194 0.00004 0.00008 -0.00009 -0.00001 2.65193 R43 2.69379 0.00000 -0.00008 0.00013 0.00005 2.69385 R44 2.61563 0.00011 0.00016 -0.00018 -0.00002 2.61561 R45 2.04846 0.00072 0.00247 -0.00327 -0.00080 2.04765 R46 2.04797 0.00069 0.00231 -0.00306 -0.00074 2.04722 A1 1.54662 0.00003 -0.00023 0.00036 0.00013 1.54676 A2 1.88023 0.00002 -0.00110 0.00209 0.00099 1.88122 A3 1.78185 -0.00012 -0.00052 0.00057 0.00005 1.78190 A4 1.77207 -0.00008 -0.00019 0.00018 -0.00001 1.77206 A5 1.91501 0.00001 -0.00051 0.00078 0.00027 1.91528 A6 2.09586 0.00010 0.00027 -0.00044 -0.00018 2.09569 A7 2.26192 -0.00011 0.00014 -0.00015 -0.00001 2.26191 A8 1.95727 0.00013 0.00016 -0.00016 0.00001 1.95728 A9 2.02543 0.00012 0.00054 -0.00062 -0.00008 2.02535 A10 2.14531 -0.00010 -0.00066 0.00085 0.00019 2.14550 A11 2.11241 -0.00002 0.00012 -0.00024 -0.00012 2.11230 A12 1.93020 0.00008 0.00068 -0.00091 -0.00023 1.92996 A13 2.21766 -0.00007 -0.00137 0.00203 0.00065 2.21832 A14 2.13532 -0.00001 0.00069 -0.00111 -0.00042 2.13490 A15 1.95042 0.00028 0.00038 -0.00043 -0.00005 1.95037 A16 1.87943 -0.00007 -0.00049 0.00044 -0.00004 1.87938 A17 1.91756 -0.00019 -0.00164 0.00233 0.00070 1.91825 A18 1.92127 -0.00004 0.00174 -0.00265 -0.00091 1.92037 A19 1.88087 -0.00004 0.00060 -0.00070 -0.00010 1.88077 A20 1.91443 0.00006 -0.00063 0.00105 0.00042 1.91485 A21 1.81898 0.00067 -0.00073 0.00105 0.00031 1.81929 A22 1.93579 -0.00074 -0.00015 -0.00135 -0.00150 1.93429 A23 1.95325 -0.00063 -0.00059 -0.00047 -0.00106 1.95219 A24 1.89797 -0.00079 -0.00046 0.00053 0.00008 1.89804 A25 1.94878 -0.00022 0.00037 -0.00013 0.00024 1.94902 A26 1.90736 0.00160 0.00145 0.00039 0.00184 1.90920 A27 2.09189 -0.00224 -0.00039 -0.00150 -0.00188 2.09001 A28 2.10774 0.00252 0.00065 0.00112 0.00178 2.10952 A29 2.07658 -0.00032 -0.00045 0.00032 -0.00014 2.07644 A30 2.08579 0.00029 0.00048 -0.00042 0.00006 2.08585 A31 2.12120 -0.00044 0.00023 -0.00079 -0.00057 2.12063 A32 2.07350 0.00016 -0.00075 0.00138 0.00062 2.07412 A33 2.07254 0.00003 0.00023 -0.00030 -0.00007 2.07247 A34 2.08806 -0.00001 0.00015 -0.00026 -0.00011 2.08796 A35 2.12145 -0.00002 -0.00038 0.00056 0.00017 2.12162 A36 2.03882 0.00001 0.00026 -0.00051 -0.00026 2.03856 A37 2.08281 0.00002 0.00021 -0.00022 -0.00001 2.08280 A38 2.16014 -0.00002 -0.00042 0.00073 0.00031 2.16045 A39 2.15508 0.00012 -0.00015 0.00044 0.00028 2.15536 A40 2.07228 0.00114 0.00014 0.00075 0.00089 2.07317 A41 2.12300 -0.00109 -0.00055 -0.00039 -0.00093 2.12207 A42 2.08624 -0.00010 0.00020 -0.00039 -0.00019 2.08605 A43 2.23425 -0.00035 0.00026 -0.00094 -0.00069 2.23357 A44 2.04567 0.00056 0.00037 0.00013 0.00050 2.04617 A45 2.00315 -0.00021 -0.00062 0.00082 0.00019 2.00334 A46 1.96423 -0.00013 0.00007 -0.00017 -0.00010 1.96413 A47 2.18403 0.00021 -0.00008 0.00012 0.00003 2.18407 A48 2.13367 -0.00007 0.00002 0.00006 0.00009 2.13375 A49 1.94974 0.00002 0.00038 -0.00055 -0.00018 1.94956 A50 2.10097 -0.00000 -0.00021 0.00032 0.00011 2.10108 A51 2.23245 -0.00002 -0.00017 0.00024 0.00007 2.23252 A52 2.00677 -0.00005 -0.00039 0.00053 0.00014 2.00691 A53 2.09065 -0.00002 0.00003 -0.00003 0.00001 2.09066 A54 2.18574 0.00007 0.00035 -0.00050 -0.00015 2.18559 A55 2.12416 0.00007 0.00042 -0.00062 -0.00020 2.12396 A56 2.08498 -0.00005 0.00002 -0.00009 -0.00007 2.08491 A57 2.07404 -0.00001 -0.00044 0.00072 0.00028 2.07432 A58 2.10956 -0.00000 0.00023 -0.00038 -0.00015 2.10941 A59 2.09894 0.00002 0.00025 -0.00035 -0.00011 2.09883 A60 2.07468 -0.00002 -0.00048 0.00074 0.00025 2.07494 A61 2.09316 -0.00001 0.00013 -0.00024 -0.00011 2.09304 A62 2.10366 0.00000 -0.00023 0.00039 0.00015 2.10381 A63 2.08637 0.00001 0.00010 -0.00014 -0.00004 2.08633 A64 2.08706 0.00003 -0.00028 0.00051 0.00023 2.08729 A65 2.09604 -0.00001 0.00014 -0.00025 -0.00011 2.09593 A66 2.10009 -0.00002 0.00014 -0.00026 -0.00012 2.09997 A67 2.09529 -0.00001 0.00010 -0.00020 -0.00010 2.09519 A68 2.08526 0.00001 0.00012 -0.00016 -0.00004 2.08522 A69 2.10263 0.00000 -0.00022 0.00035 0.00014 2.10277 A70 2.10727 0.00001 0.00025 -0.00041 -0.00015 2.10711 A71 2.06929 0.00003 0.00036 -0.00051 -0.00015 2.06913 A72 2.10663 -0.00004 -0.00061 0.00092 0.00031 2.10694 A73 3.13985 0.00001 0.00003 0.00002 0.00005 3.13990 A74 3.14149 0.00000 0.00001 -0.00000 0.00000 3.14150 D1 -0.01215 -0.00000 -0.00058 0.00128 0.00070 -0.01146 D2 3.07643 0.00004 -0.00042 0.00152 0.00110 3.07752 D3 0.00335 0.00001 0.00070 -0.00143 -0.00073 0.00262 D4 3.13691 -0.00001 0.00016 -0.00040 -0.00024 3.13667 D5 -2.99246 0.00039 0.00321 -0.00345 -0.00024 -2.99270 D6 -0.95296 -0.00052 0.00220 -0.00289 -0.00070 -0.95365 D7 1.18207 0.00057 0.00354 -0.00369 -0.00015 1.18192 D8 0.00468 -0.00002 -0.00011 0.00016 0.00005 0.00473 D9 3.13713 -0.00001 -0.00028 0.00023 -0.00005 3.13708 D10 -0.01519 0.00004 0.00016 -0.00015 0.00001 -0.01518 D11 3.12831 -0.00001 0.00040 -0.00058 -0.00018 3.12813 D12 -0.01646 0.00002 0.00011 -0.00003 0.00008 -0.01638 D13 -3.01808 0.00005 0.00081 -0.00126 -0.00046 -3.01854 D14 0.00734 0.00000 0.00000 -0.00008 -0.00008 0.00726 D15 -3.12529 -0.00001 0.00017 -0.00016 0.00001 -3.12528 D16 0.02111 -0.00004 -0.00018 0.00012 -0.00006 0.02105 D17 -3.12228 0.00000 -0.00041 0.00053 0.00012 -3.12216 D18 3.00539 -0.00005 -0.00096 0.00149 0.00053 3.00592 D19 -0.13801 -0.00001 -0.00119 0.00190 0.00071 -0.13729 D20 1.70237 0.00004 -0.00086 0.00178 0.00092 1.70329 D21 -0.40967 -0.00003 -0.00293 0.00504 0.00210 -0.40756 D22 -2.49394 0.00005 -0.00096 0.00218 0.00122 -2.49271 D23 -1.26795 0.00006 0.00004 0.00020 0.00024 -1.26770 D24 2.90320 -0.00001 -0.00203 0.00345 0.00142 2.90463 D25 0.81894 0.00007 -0.00005 0.00060 0.00055 0.81948 D26 0.01780 -0.00001 0.00030 -0.00076 -0.00046 0.01734 D27 -3.07253 -0.00005 0.00015 -0.00099 -0.00084 -3.07337 D28 -0.01561 0.00002 0.00025 -0.00036 -0.00011 -0.01573 D29 3.13357 0.00002 0.00013 -0.00009 0.00004 3.13361 D30 1.20516 -0.00028 -0.01284 0.01889 0.00606 1.21122 D31 -0.86042 0.00060 -0.01206 0.01965 0.00759 -0.85283 D32 -2.96639 -0.00074 -0.01380 0.01890 0.00510 -2.96129 D33 -2.99047 -0.00021 -0.01204 0.01740 0.00536 -2.98511 D34 1.22713 0.00066 -0.01126 0.01816 0.00690 1.23403 D35 -0.87884 -0.00067 -0.01301 0.01741 0.00441 -0.87443 D36 -0.90322 -0.00019 -0.01143 0.01672 0.00529 -0.89792 D37 -2.96880 0.00068 -0.01065 0.01748 0.00683 -2.96197 D38 1.20842 -0.00065 -0.01240 0.01673 0.00433 1.21275 D39 -0.13575 0.00071 0.02715 0.01975 0.04689 -0.08885 D40 3.13377 0.00102 0.02889 0.02025 0.04914 -3.10028 D41 1.85462 0.00066 0.02592 0.02057 0.04650 1.90112 D42 -1.15905 0.00098 0.02767 0.02108 0.04875 -1.11031 D43 -2.29726 0.00089 0.02699 0.02099 0.04798 -2.24927 D44 0.97226 0.00121 0.02874 0.02149 0.05023 1.02249 D45 0.22222 0.00023 0.00203 -0.00250 -0.00047 0.22176 D46 -2.93632 0.00024 0.00215 -0.00240 -0.00025 -2.93656 D47 -1.80931 -0.00007 0.00310 -0.00342 -0.00033 -1.80964 D48 1.31534 -0.00006 0.00322 -0.00332 -0.00011 1.31523 D49 2.37340 -0.00000 0.00246 -0.00426 -0.00180 2.37160 D50 -0.78514 0.00001 0.00258 -0.00416 -0.00158 -0.78672 D51 -3.03154 -0.00012 0.00039 -0.00004 0.00035 -3.03119 D52 0.03018 0.00006 -0.00035 0.00244 0.00209 0.03228 D53 -0.01559 -0.00022 -0.00124 -0.00047 -0.00171 -0.01730 D54 3.04613 -0.00004 -0.00198 0.00201 0.00003 3.04617 D55 -0.01304 0.00066 0.00277 0.00031 0.00309 -0.00995 D56 3.06750 -0.00028 -0.00080 -0.00020 -0.00100 3.06650 D57 -3.02781 0.00112 0.00450 0.00094 0.00544 -3.02237 D58 0.05273 0.00018 0.00092 0.00043 0.00136 0.05408 D59 -3.13525 0.00012 0.00053 0.00024 0.00078 -3.13447 D60 -0.04506 0.00006 0.00046 0.00018 0.00064 -0.04442 D61 0.08403 -0.00004 0.00120 -0.00207 -0.00087 0.08316 D62 -3.10897 -0.00009 0.00113 -0.00213 -0.00101 -3.10998 D63 -3.12728 0.00009 0.00060 0.00003 0.00063 -3.12665 D64 0.06935 -0.00007 -0.00032 0.00010 -0.00023 0.06913 D65 0.06616 0.00014 0.00067 0.00010 0.00077 0.06693 D66 -3.02039 -0.00001 -0.00025 0.00016 -0.00009 -3.02047 D67 -0.02808 -0.00019 -0.00105 -0.00010 -0.00115 -0.02923 D68 3.05579 -0.00002 -0.00006 -0.00020 -0.00026 3.05553 D69 3.04777 -0.00086 -0.00342 -0.00062 -0.00404 3.04373 D70 -0.03094 0.00002 0.00024 -0.00014 0.00010 -0.03084 D71 0.04088 0.00002 0.00013 -0.00000 0.00012 0.04101 D72 3.12458 0.00006 0.00030 0.00025 0.00056 3.12513 D73 -3.08411 0.00000 -0.00000 -0.00009 -0.00009 -3.08420 D74 -0.00041 0.00004 0.00018 0.00016 0.00034 -0.00008 D75 0.00607 -0.00002 -0.00071 0.00137 0.00066 0.00673 D76 3.13959 -0.00002 -0.00058 0.00108 0.00050 3.14009 D77 -3.12673 -0.00000 -0.00012 0.00024 0.00012 -3.12661 D78 0.00679 -0.00000 0.00001 -0.00005 -0.00004 0.00675 D79 -3.11716 -0.00000 -0.00003 0.00003 -0.00000 -3.11716 D80 0.02358 0.00000 0.00002 -0.00002 0.00000 0.02358 D81 0.03286 -0.00000 -0.00017 0.00033 0.00017 0.03303 D82 -3.10959 0.00000 -0.00011 0.00028 0.00017 -3.10942 D83 -3.14095 0.00000 0.00004 -0.00004 0.00000 -3.14094 D84 0.00363 0.00000 0.00005 -0.00006 -0.00000 0.00363 D85 0.00150 -0.00000 -0.00002 0.00001 -0.00000 0.00150 D86 -3.13711 -0.00000 -0.00000 -0.00001 -0.00001 -3.13711 D87 3.14108 -0.00000 -0.00004 0.00003 -0.00001 3.14107 D88 -0.00057 -0.00000 -0.00003 0.00003 0.00000 -0.00057 D89 -0.00135 0.00000 0.00002 -0.00002 -0.00000 -0.00135 D90 3.14019 0.00000 0.00003 -0.00002 0.00001 3.14019 D91 -0.00062 0.00000 0.00001 -0.00001 0.00001 -0.00061 D92 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D93 3.13803 0.00000 0.00000 0.00001 0.00001 3.13804 D94 -0.00238 -0.00000 -0.00002 0.00002 0.00000 -0.00237 D95 -0.00043 -0.00000 -0.00001 0.00001 -0.00000 -0.00044 D96 -3.14121 -0.00000 -0.00002 0.00001 -0.00001 -3.14122 D97 3.13999 0.00000 0.00001 -0.00000 0.00000 3.13999 D98 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D99 0.00058 0.00000 0.00001 -0.00001 -0.00000 0.00058 D100 -3.14099 -0.00000 -0.00001 -0.00000 -0.00001 -3.14100 D101 3.14136 0.00000 0.00002 -0.00002 0.00000 3.14136 D102 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D103 0.00032 -0.00000 -0.00001 0.00002 0.00001 0.00033 D104 -3.14121 -0.00000 -0.00003 0.00002 -0.00001 -3.14122 D105 -3.14129 0.00000 0.00000 0.00001 0.00001 -3.14128 D106 0.00036 -0.00000 -0.00001 0.00001 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.002520 0.000002 NO RMS Force 0.000440 0.000001 NO Maximum Displacement 0.180885 0.000006 NO RMS Displacement 0.029585 0.000004 NO Predicted change in Energy=-1.373566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.222065 5.343249 7.789708 2 9 0 0.031497 7.343130 1.105749 3 9 0 2.877547 10.162119 4.808895 4 8 0 2.577239 5.928335 5.067349 5 1 0 1.627499 5.770623 5.089412 6 7 0 4.889414 6.227449 1.592796 7 7 0 4.771922 8.247256 2.640269 8 7 0 4.641767 7.227866 3.533450 9 7 0 1.795269 7.722137 8.797905 10 7 0 0.022330 9.130852 16.060111 11 6 0 4.921721 7.585130 1.502708 12 6 0 4.699596 6.040676 2.884175 13 6 0 4.302629 7.508636 4.904525 14 6 0 2.786938 7.330046 5.168962 15 6 0 1.990454 8.092787 4.061472 16 6 0 1.297314 7.373023 3.086797 17 6 0 0.701669 8.050205 2.030488 18 6 0 0.733527 9.445933 1.944695 19 6 0 1.448589 10.107751 2.907518 20 6 0 2.085409 9.479296 3.937918 21 6 0 2.400572 7.848282 6.494774 22 6 0 2.119516 7.127891 7.640893 23 6 0 1.833773 5.499456 9.437851 24 6 0 1.645496 6.834913 9.799644 25 6 0 1.299765 7.305933 11.143780 26 6 0 1.162495 6.420241 12.222098 27 6 0 0.834613 6.883938 13.484569 28 6 0 0.636128 8.256762 13.696288 29 6 0 0.772748 9.150385 12.622909 30 6 0 1.100689 8.676827 11.364342 31 6 0 0.298826 8.738153 14.994980 32 1 0 5.068483 8.107974 0.569780 33 1 0 4.600082 5.096791 3.397666 34 1 0 1.271894 6.291391 3.093922 35 1 0 0.161540 9.944519 1.167467 36 1 0 2.337664 8.923929 6.607615 37 1 0 1.752749 4.624174 10.065282 38 1 0 1.315417 5.356056 12.078129 39 1 0 0.730383 6.194999 14.314188 40 1 0 0.619587 10.210190 12.788689 41 1 0 1.209250 9.356956 10.528115 42 1 0 4.599310 8.533947 5.114978 43 1 0 4.839625 6.825792 5.568141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.312553 0.000000 3 F 5.704069 5.455272 0.000000 4 O 2.807083 4.916983 4.252283 0.000000 5 H 2.797813 4.570512 4.574554 0.962998 0.000000 6 N 6.804284 5.008126 5.465577 4.184274 4.803655 7 N 6.438304 5.063974 3.458077 4.010580 4.692485 8 N 5.246186 5.211681 3.653638 2.881650 3.691935 9 N 2.618726 7.900874 4.799691 4.212631 4.193981 10 N 9.358651 15.060843 11.653568 11.731347 11.585506 11 C 7.200038 4.912274 4.663732 4.576924 5.196997 12 C 5.539749 5.162397 4.900072 3.046846 3.791276 13 C 4.164364 5.718449 3.013466 2.345386 3.195495 14 C 3.336878 4.909412 2.856308 1.420948 1.944846 15 C 4.638249 3.624334 2.372279 2.457836 2.565316 16 C 5.205048 2.351115 3.638930 2.765487 2.585957 17 C 6.542769 1.343216 4.112684 4.152423 3.925643 18 C 7.294652 2.370328 3.648752 5.052102 4.918977 19 C 6.865459 3.591330 2.379099 4.837999 4.858328 20 C 5.653481 4.099140 1.361003 3.758569 3.910228 21 C 2.825582 5.908409 2.902332 2.398948 2.624758 22 C 1.793770 6.863983 4.219166 2.876035 2.931606 23 C 1.700455 8.721884 6.652602 4.453983 4.361766 24 C 2.568528 8.857036 6.123382 4.907611 4.829008 25 C 3.994066 10.117903 7.125865 6.360246 6.254595 26 C 4.682807 11.211784 8.479306 7.309850 7.177286 27 C 6.060543 12.413341 9.496703 8.648671 8.505692 28 C 6.774322 12.638117 9.361629 9.145932 9.013436 29 C 6.320968 11.681636 8.155526 8.409774 8.301023 30 C 5.014801 10.400031 6.952495 7.027555 6.935294 31 C 8.193911 13.961673 10.603481 10.566178 10.425541 32 H 8.238517 5.122839 5.195172 5.584376 6.142528 33 H 5.000574 5.583090 5.533194 2.751581 3.486015 34 H 4.883872 2.568574 4.527890 2.393773 2.092758 35 H 8.322951 2.605368 4.547971 6.097082 5.912029 36 H 3.772529 6.171537 2.249440 3.376893 3.571081 37 H 2.432193 9.519910 7.717746 5.230675 5.107771 38 H 4.383233 11.224529 8.853262 7.146379 7.007955 39 H 6.746809 13.276653 10.521356 9.433240 9.278006 40 H 7.158552 12.043960 8.293238 9.043549 8.944524 41 H 4.963317 9.706884 6.011737 6.591419 6.528109 42 H 4.794374 6.193293 2.389372 3.298523 4.058111 43 H 3.739640 6.580174 3.944272 2.484877 3.414720 6 7 8 9 10 6 N 0.000000 7 N 2.278295 0.000000 8 N 2.197341 1.361569 0.000000 9 N 7.982571 6.859497 6.005110 0.000000 10 N 15.537744 14.262943 13.486208 7.607064 0.000000 11 C 1.361050 1.324725 2.080848 7.938097 15.437334 12 C 1.318551 2.221198 1.354372 6.799605 14.318914 13 C 3.599070 2.427479 1.440032 4.635822 12.058178 14 C 4.292446 3.343011 2.475021 3.782377 11.379943 15 C 4.240026 3.127338 2.838372 4.754922 12.203215 16 C 4.055560 3.610619 3.377268 5.743396 13.153799 17 C 4.588162 4.120391 4.296453 6.863055 14.087570 18 C 5.268195 4.269577 4.766373 7.145996 14.136833 19 C 5.350189 3.818037 4.345332 6.364589 13.265717 20 C 4.892500 3.227873 3.430379 5.176028 12.301434 21 C 5.731565 4.543093 3.765277 2.384684 9.939653 22 C 6.712869 5.770137 4.821082 1.340501 8.904678 23 C 8.450551 7.898750 6.762705 2.313293 7.766769 24 C 8.845585 7.938885 6.956812 1.346506 6.862905 25 C 10.260118 9.233183 8.312171 2.433491 5.397452 26 C 11.265397 10.400836 9.394157 3.717584 4.835053 27 C 12.581203 11.617224 10.660088 4.856980 3.513097 28 C 12.988575 11.804256 10.972103 5.061975 2.593924 29 C 12.130701 10.791763 10.063978 4.209050 3.518219 30 C 10.762760 9.474805 8.715594 2.824973 4.839344 31 C 14.387345 13.148706 12.349445 6.455646 1.168403 32 H 2.148256 2.096252 3.120900 8.863681 16.323612 33 H 2.149339 3.244782 2.135804 6.627368 14.055852 34 H 3.917132 4.035022 3.525084 5.903929 13.332142 35 H 6.029122 5.128885 5.748957 8.113669 14.915505 36 H 6.239459 4.703545 4.199525 2.556534 9.734129 37 H 9.175630 8.796190 7.602005 3.347452 7.696913 38 H 11.111931 10.458474 9.358409 4.072894 5.637140 39 H 13.384036 12.523026 11.514775 5.821985 3.488384 40 H 12.627022 11.139364 10.522910 4.847576 3.496268 41 H 10.157626 8.725949 8.077161 2.451464 5.662410 42 H 4.220173 2.497233 2.051555 4.699535 11.878594 43 H 4.020431 3.255393 2.083454 4.528014 11.772895 11 12 13 14 15 11 C 0.000000 12 C 2.084018 0.000000 13 C 3.458538 2.528696 0.000000 14 C 4.250151 3.246688 1.548915 0.000000 15 C 3.923941 3.596754 2.529451 1.562912 0.000000 16 C 3.961143 3.659471 3.514888 2.560515 1.395885 17 C 4.278281 4.555262 4.638997 3.836273 2.405759 18 C 4.604227 5.311130 5.025157 4.369139 2.809202 19 C 4.516609 5.206793 4.346145 3.823735 2.384388 20 C 4.190797 4.446173 3.119919 2.574275 1.395238 21 C 5.598765 4.646438 2.502414 1.475001 2.479706 22 C 6.763042 5.519530 3.521173 2.568416 3.709439 23 C 8.766525 7.173321 5.539233 4.741624 5.971212 24 C 8.951850 7.601450 5.610387 4.794920 5.884544 25 C 10.302756 9.021131 6.927235 6.157168 7.159279 26 C 11.419022 9.992595 8.036910 7.294744 8.371305 27 C 12.679161 11.314483 9.275480 8.553356 9.570373 28 C 12.942210 11.761148 9.555000 8.843081 9.730919 29 C 11.971754 10.951410 8.644586 7.932965 8.712034 30 C 10.632211 9.581996 7.303857 6.560487 7.380020 31 C 14.308810 13.164907 10.925175 10.233480 11.082406 32 H 1.079472 3.125096 4.442494 5.192600 4.654718 33 H 3.144225 1.079118 2.859388 3.378225 4.028249 34 H 4.186521 3.443253 3.734343 2.771273 2.167374 35 H 5.323384 6.227441 6.086685 5.453452 3.892184 36 H 5.876207 5.268385 2.960516 2.193635 2.700777 37 H 9.598298 7.890418 6.438589 5.689046 6.937833 38 H 11.393583 9.820905 8.063351 7.334753 8.497774 39 H 13.551155 12.100564 10.150287 9.442082 10.502741 40 H 12.360124 11.494813 9.111709 8.429287 9.084437 41 H 9.918659 9.033828 6.679075 5.942894 6.635200 42 H 3.748693 3.347079 1.087921 2.176461 2.847915 43 H 4.136555 2.799945 1.093173 2.151078 3.463106 16 17 18 19 20 16 C 0.000000 17 C 1.388941 0.000000 18 C 2.432943 1.398725 0.000000 19 C 2.744770 2.358085 1.369798 0.000000 20 C 2.404556 2.755962 2.408659 1.364632 0.000000 21 C 3.613497 4.780888 5.102426 4.345098 3.049106 22 C 4.634209 5.859829 6.304043 5.633342 4.386604 23 C 6.643337 7.915618 8.540059 8.001874 6.793505 24 C 6.743375 7.920071 8.327624 7.632275 6.445627 25 C 8.057263 9.163173 9.461680 8.701054 7.567377 26 C 9.185842 10.331411 10.722119 10.022024 8.879033 27 C 10.419547 11.514070 11.821283 11.074472 9.971906 28 C 10.666746 11.667813 11.812009 10.976512 9.940865 29 C 9.714506 10.649640 10.682376 9.785813 8.789786 30 C 8.381904 9.363370 9.458122 8.584081 7.534282 31 C 12.027693 12.988980 13.076692 12.219022 11.224963 32 H 4.593173 4.605005 4.740503 4.750554 4.703574 33 H 4.023201 5.078332 5.998034 5.939855 5.081516 34 H 1.081954 2.132950 3.400249 3.824993 3.396598 35 H 3.403880 2.150574 1.086204 2.170464 3.404864 36 H 3.985449 4.938620 4.958686 3.985299 2.738494 37 H 7.514177 8.797748 9.499059 9.021958 7.824799 38 H 9.214800 10.420663 10.943134 10.329397 9.157349 39 H 11.303250 12.423038 12.789563 12.080462 10.967665 40 H 10.130920 10.973202 10.871489 9.916414 9.001055 41 H 7.701751 8.612485 8.597054 7.661232 6.649310 42 H 4.045298 4.993965 5.081996 4.156534 2.932379 43 H 4.359415 5.580041 6.070794 5.417499 4.157453 21 22 23 24 25 21 C 0.000000 22 C 1.382586 0.000000 23 C 3.807880 2.441825 0.000000 24 C 3.538251 2.229515 1.396348 0.000000 25 C 4.808240 3.601931 2.541401 1.465637 0.000000 26 C 6.031117 4.733296 3.008403 2.504701 1.402164 27 C 7.227684 5.988242 4.392156 3.773408 2.423580 28 C 7.425761 6.335819 5.212617 4.268995 2.803531 29 C 6.472969 5.542991 4.959804 3.754188 2.422307 30 C 5.107726 4.159481 3.787409 2.477447 1.402722 31 C 8.801290 7.745351 6.612632 5.694503 4.229052 32 H 6.503134 7.723834 9.793386 9.926123 11.254154 33 H 4.690483 5.318228 6.655707 7.261953 8.704866 34 H 3.906868 4.700334 6.417812 6.738078 8.113587 35 H 6.147167 7.326138 9.536991 9.294420 10.381931 36 H 1.083377 2.083508 4.471147 3.877129 4.926656 37 H 4.854182 3.504395 1.079979 2.229223 2.925779 38 H 6.209880 4.845105 2.694499 2.736324 2.162238 39 H 8.164931 6.879887 5.047763 4.650595 3.407324 40 H 6.954414 6.184671 5.907062 4.623784 3.406329 41 H 4.468018 3.759437 4.056971 2.661143 2.143346 42 H 2.684851 3.808755 5.961842 5.792911 6.981509 43 H 2.802341 3.433155 5.076314 5.301712 6.621849 26 27 28 29 30 26 C 0.000000 27 C 1.384325 0.000000 28 C 2.413112 1.403163 0.000000 29 C 2.786798 2.425503 1.403342 0.000000 30 C 2.414901 2.789375 2.414590 1.384123 0.000000 31 C 3.715847 2.450821 1.425521 2.453825 3.718640 32 H 12.404906 13.646087 13.855437 12.838142 11.514753 33 H 9.562380 10.914131 11.478674 10.778925 9.409056 34 H 9.129741 10.416711 10.801715 9.961154 8.609266 35 H 11.645913 12.709491 12.650894 11.499190 10.318202 36 H 6.258745 7.328930 7.320493 6.219647 4.921140 37 H 2.868119 4.200122 5.256115 5.290411 4.305431 38 H 1.084712 2.131588 3.390275 3.871460 3.403399 39 H 2.148091 1.083406 2.154426 3.405367 3.872749 40 H 3.870335 3.405061 2.154041 1.083572 2.147423 41 H 3.390584 3.872569 3.402384 2.149737 1.083345 42 H 8.172552 9.324458 9.456349 8.449356 7.163470 43 H 7.613205 8.872053 9.261956 8.468351 7.141562 31 32 33 34 35 31 C 0.000000 32 H 15.206353 0.000000 33 H 12.894108 4.157351 0.000000 34 H 12.188876 4.907683 3.549107 0.000000 35 H 13.880716 5.273349 6.940814 4.276617 0.000000 36 H 8.633613 6.676721 5.483548 4.517982 5.947464 37 H 6.583361 10.644037 7.265520 7.184059 10.488524 38 H 4.580399 12.413729 9.284755 9.032869 11.892349 39 H 2.667836 14.539165 11.634048 11.233739 13.682790 40 H 2.671611 13.172461 11.409755 10.477166 11.633279 41 H 4.600508 10.752771 8.971625 8.041694 9.437407 42 H 10.777306 4.589161 3.842291 4.492818 6.104617 43 H 10.636789 5.165267 2.785281 4.374477 7.139808 36 37 38 39 40 36 H 0.000000 37 H 5.548467 0.000000 38 H 6.610691 2.185970 0.000000 39 H 8.331967 4.643912 2.458871 0.000000 40 H 6.543083 6.317007 4.954967 4.296648 0.000000 41 H 4.102579 4.786317 4.291971 4.955969 2.487148 42 H 2.737717 6.920603 8.328770 10.250109 8.805330 43 H 3.426732 5.882194 7.547192 9.683857 9.022149 41 42 43 41 H 0.000000 42 H 6.439869 0.000000 43 H 6.647387 1.783508 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): 0.3474991 0.0569680 0.0543205 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 2811.6461579831 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2811.6427203419 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.008213 -0.000480 0.000788 Rot= 1.000000 0.000100 -0.000106 0.000305 Ang= 0.04 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1754.59593519 A.U. after 19 cycles NFock= 19 Conv=0.59D-08 -V/T= 2.0064 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 -0.000026302 -0.000037968 -0.000039922 2 9 -0.000100195 -0.000067990 -0.000099055 3 9 -0.000257684 -0.000432550 0.000023589 4 8 0.003303899 0.000219860 -0.000332199 5 1 -0.003136266 -0.000522224 0.000082208 6 7 -0.000038305 0.000091875 0.000012710 7 7 0.000123454 -0.000182394 -0.000151741 8 7 0.000271745 -0.000224763 0.000203875 9 7 -0.000020411 -0.000041597 0.000001063 10 7 -0.000009315 0.000010853 0.000025487 11 6 -0.000237763 -0.000717268 0.001128158 12 6 0.000109597 0.001341347 -0.000554462 13 6 -0.000901449 0.000074869 -0.000608097 14 6 0.000045902 -0.000083632 0.000077729 15 6 -0.000111425 0.000245533 0.000112408 16 6 -0.000028427 0.001001436 0.000003681 17 6 0.000056133 -0.000074570 -0.000019387 18 6 0.000542129 -0.000470076 0.000697050 19 6 -0.000008915 -0.000079836 -0.000017856 20 6 0.000138297 0.000222383 0.000382079 21 6 0.000149555 -0.000740718 -0.000368709 22 6 -0.000061555 -0.000038291 0.000193715 23 6 0.000130879 0.001012142 -0.000565947 24 6 -0.000063405 -0.000068883 0.000085185 25 6 0.000014379 -0.000049142 -0.000045477 26 6 -0.000125013 0.000920848 0.000072347 27 6 0.000074243 0.000638260 -0.000659174 28 6 -0.000014071 0.000009874 0.000041002 29 6 0.000116127 -0.000884981 -0.000069096 30 6 -0.000069489 -0.000644625 0.000622773 31 6 0.000004622 -0.000008750 -0.000032822 32 1 0.000141823 0.000452226 -0.000922814 33 1 -0.000096069 -0.001017716 0.000464974 34 1 -0.000040380 -0.000853086 -0.000176808 35 1 -0.000544197 0.000484316 -0.000704482 36 1 -0.000002294 0.001061631 0.000038474 37 1 -0.000067199 -0.000863137 0.000620723 38 1 0.000134378 -0.000955557 -0.000087700 39 1 -0.000094012 -0.000657965 0.000774583 40 1 -0.000145215 0.000995119 0.000142450 41 1 0.000079311 0.000644194 -0.000703184 42 1 0.000396081 0.000755475 -0.000009953 43 1 0.000366804 -0.000464523 0.000362618 ------------------------------------------------------------------- Cartesian Forces: Max 0.003303899 RMS 0.000598421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003182540 RMS 0.000347777 Search for a local minimum. Step number 4 out of a maximum of 200 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 3 4 DE= -8.48D-05 DEPred=-1.37D-04 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.5227D-01 3.6018D-01 Trust test= 6.17D-01 RLast= 1.20D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00441 0.00958 0.01089 0.01153 0.01220 Eigenvalues --- 0.01390 0.01455 0.01508 0.01568 0.01723 Eigenvalues --- 0.01753 0.01753 0.01799 0.01829 0.01928 Eigenvalues --- 0.02010 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02152 0.02172 0.02172 0.02173 0.02180 Eigenvalues --- 0.02194 0.02210 0.02213 0.02223 0.02267 Eigenvalues --- 0.02284 0.02313 0.02418 0.02450 0.02472 Eigenvalues --- 0.02511 0.03209 0.04580 0.05525 0.06336 Eigenvalues --- 0.07067 0.07724 0.09115 0.12744 0.15058 Eigenvalues --- 0.15972 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16035 0.16061 Eigenvalues --- 0.16993 0.18922 0.21998 0.22069 0.22083 Eigenvalues --- 0.22577 0.22967 0.23290 0.23349 0.23590 Eigenvalues --- 0.23825 0.23931 0.24645 0.24878 0.24920 Eigenvalues --- 0.24968 0.24983 0.24996 0.25000 0.25004 Eigenvalues --- 0.25099 0.26285 0.26524 0.27618 0.31224 Eigenvalues --- 0.33306 0.34364 0.34779 0.34906 0.34912 Eigenvalues --- 0.35059 0.35140 0.35174 0.35217 0.35300 Eigenvalues --- 0.35493 0.35580 0.35661 0.36317 0.36472 Eigenvalues --- 0.39626 0.41426 0.41656 0.42014 0.42258 Eigenvalues --- 0.43175 0.44182 0.44239 0.45114 0.45155 Eigenvalues --- 0.46029 0.46401 0.46669 0.47096 0.48022 Eigenvalues --- 0.48319 0.48633 0.49888 0.51238 0.51487 Eigenvalues --- 0.53034 0.53440 0.53666 0.55336 0.56436 Eigenvalues --- 0.58168 0.61360 1.22432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.00632326D-04. EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32872 0.25759 0.04738 0.36632 Iteration 1 RMS(Cart)= 0.01365872 RMS(Int)= 0.00006505 Iteration 2 RMS(Cart)= 0.00010497 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38973 0.00000 -0.00008 0.00000 -0.00008 3.38966 R2 3.21339 0.00011 0.00025 0.00000 0.00025 3.21364 R3 2.53831 0.00015 0.00021 0.00000 0.00021 2.53852 R4 2.57192 -0.00035 -0.00018 0.00000 -0.00018 2.57175 R5 1.81980 0.00318 0.00645 0.00000 0.00645 1.82625 R6 2.68520 0.00029 0.00130 0.00000 0.00130 2.68650 R7 2.57201 -0.00028 -0.00031 0.00000 -0.00031 2.57170 R8 2.49170 -0.00017 -0.00031 0.00000 -0.00031 2.49139 R9 2.57299 -0.00008 0.00093 0.00000 0.00093 2.57392 R10 2.50337 -0.00008 -0.00061 0.00000 -0.00061 2.50276 R11 2.55939 -0.00015 -0.00055 0.00000 -0.00055 2.55885 R12 2.72127 -0.00005 -0.00016 0.00000 -0.00016 2.72110 R13 2.53318 0.00011 0.00002 0.00000 0.00002 2.53320 R14 2.54453 0.00006 0.00025 0.00000 0.00025 2.54478 R15 2.20796 0.00003 0.00002 0.00000 0.00002 2.20798 R16 2.03991 0.00104 0.00293 0.00000 0.00293 2.04284 R17 2.03924 0.00112 0.00298 0.00000 0.00298 2.04221 R18 2.92703 0.00015 -0.00016 0.00000 -0.00016 2.92686 R19 2.05587 0.00082 0.00237 0.00000 0.00237 2.05824 R20 2.06580 0.00069 0.00243 0.00000 0.00243 2.06823 R21 2.95348 0.00003 -0.00041 0.00000 -0.00041 2.95306 R22 2.78735 0.00014 0.00026 0.00000 0.00026 2.78761 R23 2.63784 0.00019 0.00019 0.00000 0.00019 2.63803 R24 2.63662 -0.00037 -0.00010 0.00000 -0.00010 2.63652 R25 2.62472 0.00005 0.00005 0.00000 0.00005 2.62477 R26 2.04460 0.00085 0.00264 0.00000 0.00264 2.04724 R27 2.64321 0.00007 -0.00005 0.00000 -0.00005 2.64316 R28 2.58854 0.00005 0.00000 0.00000 0.00000 2.58855 R29 2.05263 0.00101 0.00300 0.00000 0.00300 2.05563 R30 2.57878 -0.00001 0.00007 0.00000 0.00007 2.57885 R31 2.61271 0.00036 0.00042 0.00000 0.00042 2.61313 R32 2.04729 0.00106 0.00258 0.00000 0.00258 2.04987 R33 2.63872 -0.00008 -0.00019 0.00000 -0.00019 2.63853 R34 2.04086 0.00107 0.00298 0.00000 0.00298 2.04384 R35 2.76965 0.00008 0.00001 0.00000 0.00001 2.76966 R36 2.64971 0.00009 0.00014 0.00000 0.00014 2.64985 R37 2.65076 0.00008 0.00016 0.00000 0.00016 2.65092 R38 2.61599 0.00012 0.00016 0.00000 0.00016 2.61616 R39 2.04981 0.00097 0.00282 0.00000 0.00282 2.05263 R40 2.65159 0.00004 0.00007 0.00000 0.00007 2.65167 R41 2.04734 0.00102 0.00290 0.00000 0.00290 2.05024 R42 2.65193 0.00004 0.00009 0.00000 0.00009 2.65203 R43 2.69385 -0.00001 -0.00010 0.00000 -0.00010 2.69375 R44 2.61561 0.00013 0.00018 0.00000 0.00018 2.61579 R45 2.04765 0.00101 0.00288 0.00000 0.00288 2.05053 R46 2.04722 0.00095 0.00269 0.00000 0.00269 2.04992 A1 1.54676 0.00001 -0.00031 0.00000 -0.00031 1.54645 A2 1.88122 -0.00000 -0.00139 0.00000 -0.00139 1.87983 A3 1.78190 -0.00009 -0.00060 0.00000 -0.00060 1.78131 A4 1.77206 -0.00002 -0.00020 0.00000 -0.00020 1.77186 A5 1.91528 -0.00012 -0.00065 0.00000 -0.00065 1.91463 A6 2.09569 0.00036 0.00029 0.00000 0.00029 2.09597 A7 2.26191 -0.00025 0.00025 0.00000 0.00025 2.26217 A8 1.95728 0.00012 0.00014 0.00000 0.00014 1.95741 A9 2.02535 0.00009 0.00062 0.00000 0.00062 2.02597 A10 2.14550 -0.00010 -0.00078 0.00000 -0.00078 2.14472 A11 2.11230 0.00001 0.00015 0.00000 0.00015 2.11245 A12 1.92996 0.00015 0.00082 0.00000 0.00082 1.93079 A13 2.21832 -0.00015 -0.00170 0.00000 -0.00170 2.21662 A14 2.13490 0.00001 0.00088 0.00000 0.00088 2.13578 A15 1.95037 0.00008 0.00030 0.00000 0.00030 1.95067 A16 1.87938 0.00000 -0.00067 0.00000 -0.00066 1.87872 A17 1.91825 -0.00024 -0.00182 0.00000 -0.00182 1.91644 A18 1.92037 0.00022 0.00215 0.00000 0.00215 1.92252 A19 1.88077 -0.00006 0.00082 0.00000 0.00082 1.88159 A20 1.91485 0.00001 -0.00082 0.00000 -0.00082 1.91403 A21 1.81929 -0.00039 -0.00089 0.00000 -0.00089 1.81840 A22 1.93429 0.00022 0.00087 0.00000 0.00087 1.93516 A23 1.95219 0.00040 -0.00015 0.00000 -0.00015 1.95203 A24 1.89804 0.00031 -0.00012 0.00000 -0.00012 1.89793 A25 1.94902 0.00008 0.00025 0.00000 0.00025 1.94927 A26 1.90920 -0.00059 0.00003 0.00000 0.00003 1.90922 A27 2.09001 0.00082 0.00085 0.00000 0.00085 2.09085 A28 2.10952 -0.00089 -0.00040 0.00000 -0.00039 2.10912 A29 2.07644 0.00007 -0.00038 0.00000 -0.00038 2.07606 A30 2.08585 -0.00004 0.00041 0.00000 0.00041 2.08626 A31 2.12063 0.00019 0.00061 0.00000 0.00061 2.12124 A32 2.07412 -0.00015 -0.00115 0.00000 -0.00115 2.07297 A33 2.07247 0.00006 0.00025 0.00000 0.00025 2.07272 A34 2.08796 0.00002 0.00017 0.00000 0.00017 2.08812 A35 2.12162 -0.00008 -0.00042 0.00000 -0.00042 2.12120 A36 2.03856 0.00002 0.00037 0.00000 0.00037 2.03893 A37 2.08280 0.00002 0.00020 0.00000 0.00020 2.08300 A38 2.16045 -0.00004 -0.00056 0.00000 -0.00056 2.15988 A39 2.15536 -0.00001 -0.00028 0.00000 -0.00028 2.15508 A40 2.07317 -0.00043 -0.00030 0.00000 -0.00030 2.07287 A41 2.12207 0.00040 0.00001 0.00000 0.00001 2.12208 A42 2.08605 0.00004 0.00032 0.00000 0.00032 2.08637 A43 2.23357 0.00052 0.00053 0.00000 0.00053 2.23409 A44 2.04617 -0.00035 0.00004 0.00000 0.00004 2.04621 A45 2.00334 -0.00018 -0.00057 0.00000 -0.00057 2.00277 A46 1.96413 -0.00009 0.00015 0.00000 0.00015 1.96428 A47 2.18407 0.00016 -0.00023 0.00000 -0.00023 2.18383 A48 2.13375 -0.00007 0.00008 0.00000 0.00008 2.13383 A49 1.94956 0.00007 0.00047 0.00000 0.00047 1.95003 A50 2.10108 -0.00004 -0.00028 0.00000 -0.00028 2.10080 A51 2.23252 -0.00003 -0.00020 0.00000 -0.00020 2.23232 A52 2.00691 -0.00010 -0.00046 0.00000 -0.00046 2.00645 A53 2.09066 0.00005 0.00006 0.00000 0.00006 2.09072 A54 2.18559 0.00006 0.00041 0.00000 0.00041 2.18599 A55 2.12396 0.00007 0.00050 0.00000 0.00050 2.12445 A56 2.08491 -0.00001 0.00006 0.00000 0.00006 2.08497 A57 2.07432 -0.00006 -0.00055 0.00000 -0.00055 2.07376 A58 2.10941 0.00003 0.00030 0.00000 0.00030 2.10971 A59 2.09883 0.00003 0.00030 0.00000 0.00030 2.09913 A60 2.07494 -0.00006 -0.00059 0.00000 -0.00059 2.07435 A61 2.09304 0.00000 0.00017 0.00000 0.00017 2.09322 A62 2.10381 -0.00002 -0.00030 0.00000 -0.00030 2.10351 A63 2.08633 0.00001 0.00013 0.00000 0.00013 2.08646 A64 2.08729 -0.00000 -0.00037 0.00000 -0.00037 2.08692 A65 2.09593 0.00000 0.00018 0.00000 0.00018 2.09610 A66 2.09997 0.00000 0.00019 0.00000 0.00019 2.10016 A67 2.09519 0.00000 0.00014 0.00000 0.00014 2.09533 A68 2.08522 0.00001 0.00014 0.00000 0.00014 2.08536 A69 2.10277 -0.00001 -0.00027 0.00000 -0.00027 2.10250 A70 2.10711 0.00003 0.00031 0.00000 0.00031 2.10743 A71 2.06913 0.00004 0.00043 0.00000 0.00043 2.06957 A72 2.10694 -0.00007 -0.00075 0.00000 -0.00075 2.10619 A73 3.13990 -0.00000 -0.00001 0.00000 -0.00001 3.13988 A74 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D1 -0.01146 -0.00003 -0.00070 0.00000 -0.00070 -0.01215 D2 3.07752 -0.00003 -0.00079 0.00000 -0.00079 3.07674 D3 0.00262 0.00004 0.00078 0.00000 0.00078 0.00341 D4 3.13667 0.00001 0.00023 0.00000 0.00023 3.13690 D5 -2.99270 -0.00006 0.00224 0.00000 0.00224 -2.99046 D6 -0.95365 0.00018 0.00202 0.00000 0.00202 -0.95163 D7 1.18192 -0.00013 0.00258 0.00000 0.00258 1.18450 D8 0.00473 -0.00000 -0.00002 0.00000 -0.00002 0.00472 D9 3.13708 -0.00001 -0.00031 0.00000 -0.00031 3.13677 D10 -0.01518 0.00002 0.00001 0.00000 0.00001 -0.01517 D11 3.12813 -0.00001 0.00058 0.00000 0.00058 3.12872 D12 -0.01638 0.00004 0.00001 0.00000 0.00001 -0.01638 D13 -3.01854 0.00009 0.00073 0.00000 0.00073 -3.01781 D14 0.00726 -0.00002 0.00001 0.00000 0.00001 0.00727 D15 -3.12528 -0.00001 0.00030 0.00000 0.00030 -3.12498 D16 0.02105 -0.00004 -0.00001 0.00000 -0.00001 0.02105 D17 -3.12216 -0.00000 -0.00056 0.00000 -0.00056 -3.12271 D18 3.00592 -0.00004 -0.00083 0.00000 -0.00083 3.00509 D19 -0.13729 -0.00000 -0.00138 0.00000 -0.00138 -0.13867 D20 1.70329 0.00018 -0.00146 0.00000 -0.00146 1.70183 D21 -0.40756 -0.00014 -0.00386 0.00000 -0.00386 -0.41143 D22 -2.49271 -0.00002 -0.00145 0.00000 -0.00145 -2.49416 D23 -1.26770 0.00022 -0.00050 0.00000 -0.00050 -1.26820 D24 2.90463 -0.00010 -0.00290 0.00000 -0.00290 2.90173 D25 0.81948 0.00003 -0.00049 0.00000 -0.00049 0.81900 D26 0.01734 0.00002 0.00041 0.00000 0.00041 0.01776 D27 -3.07337 0.00001 0.00051 0.00000 0.00051 -3.07287 D28 -0.01573 0.00001 0.00021 0.00000 0.00021 -0.01552 D29 3.13361 0.00000 0.00005 0.00000 0.00005 3.13367 D30 1.21122 -0.00035 -0.00849 0.00000 -0.00849 1.20273 D31 -0.85283 -0.00055 -0.00898 0.00000 -0.00898 -0.86181 D32 -2.96129 -0.00006 -0.00909 0.00000 -0.00909 -2.97038 D33 -2.98511 -0.00015 -0.00770 0.00000 -0.00770 -2.99281 D34 1.23403 -0.00035 -0.00819 0.00000 -0.00819 1.22584 D35 -0.87443 0.00014 -0.00830 0.00000 -0.00830 -0.88274 D36 -0.89792 -0.00005 -0.00696 0.00000 -0.00696 -0.90489 D37 -2.96197 -0.00025 -0.00745 0.00000 -0.00745 -2.96942 D38 1.21275 0.00023 -0.00756 0.00000 -0.00756 1.20519 D39 -0.08885 -0.00005 -0.01677 0.00000 -0.01677 -0.10562 D40 -3.10028 -0.00010 -0.01741 0.00000 -0.01741 -3.11769 D41 1.90112 -0.00022 -0.01743 0.00000 -0.01743 1.88369 D42 -1.11031 -0.00028 -0.01808 0.00000 -0.01808 -1.12838 D43 -2.24927 -0.00030 -0.01719 0.00000 -0.01719 -2.26646 D44 1.02249 -0.00036 -0.01783 0.00000 -0.01783 1.00466 D45 0.22176 -0.00012 0.00176 0.00000 0.00176 0.22351 D46 -2.93656 -0.00011 0.00183 0.00000 0.00183 -2.93474 D47 -1.80964 0.00007 0.00281 0.00000 0.00281 -1.80682 D48 1.31523 0.00007 0.00288 0.00000 0.00288 1.31811 D49 2.37160 0.00003 0.00278 0.00000 0.00278 2.37439 D50 -0.78672 0.00003 0.00285 0.00000 0.00285 -0.78387 D51 -3.03119 0.00006 -0.00010 0.00000 -0.00010 -3.03129 D52 0.03228 -0.00001 -0.00209 0.00000 -0.00209 0.03018 D53 -0.01730 0.00004 0.00052 0.00000 0.00052 -0.01677 D54 3.04617 -0.00003 -0.00147 0.00000 -0.00147 3.04470 D55 -0.00995 -0.00006 -0.00036 0.00000 -0.00036 -0.01032 D56 3.06650 0.00007 0.00023 0.00000 0.00023 3.06674 D57 -3.02237 -0.00017 -0.00109 0.00000 -0.00109 -3.02346 D58 0.05408 -0.00004 -0.00050 0.00000 -0.00049 0.05359 D59 -3.13447 -0.00001 -0.00025 0.00000 -0.00025 -3.13472 D60 -0.04442 -0.00001 -0.00021 0.00000 -0.00021 -0.04463 D61 0.08316 0.00005 0.00161 0.00000 0.00161 0.08477 D62 -3.10998 0.00005 0.00165 0.00000 0.00165 -3.10832 D63 -3.12665 -0.00002 -0.00007 0.00000 -0.00007 -3.12672 D64 0.06913 0.00001 -0.00005 0.00000 -0.00005 0.06908 D65 0.06693 -0.00002 -0.00012 0.00000 -0.00012 0.06682 D66 -3.02047 0.00001 -0.00009 0.00000 -0.00009 -3.02057 D67 -0.02923 0.00002 0.00012 0.00000 0.00012 -0.02910 D68 3.05553 -0.00002 0.00013 0.00000 0.00013 3.05566 D69 3.04373 0.00011 0.00076 0.00000 0.00076 3.04450 D70 -0.03084 0.00001 0.00016 0.00000 0.00016 -0.03068 D71 0.04101 0.00004 0.00011 0.00000 0.00011 0.04112 D72 3.12513 0.00004 0.00002 0.00000 0.00002 3.12515 D73 -3.08420 0.00003 0.00004 0.00000 0.00004 -3.08416 D74 -0.00008 0.00003 -0.00005 0.00000 -0.00005 -0.00013 D75 0.00673 -0.00004 -0.00076 0.00000 -0.00076 0.00597 D76 3.14009 -0.00003 -0.00059 0.00000 -0.00059 3.13950 D77 -3.12661 -0.00001 -0.00015 0.00000 -0.00015 -3.12677 D78 0.00675 0.00000 0.00001 0.00000 0.00001 0.00676 D79 -3.11716 0.00000 -0.00003 0.00000 -0.00003 -3.11719 D80 0.02358 0.00001 0.00002 0.00000 0.00002 0.02360 D81 0.03303 -0.00000 -0.00020 0.00000 -0.00020 0.03283 D82 -3.10942 -0.00000 -0.00015 0.00000 -0.00015 -3.10957 D83 -3.14094 0.00000 0.00003 0.00000 0.00003 -3.14091 D84 0.00363 0.00000 0.00005 0.00000 0.00005 0.00368 D85 0.00150 0.00000 -0.00002 0.00000 -0.00002 0.00148 D86 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D87 3.14107 -0.00000 -0.00003 0.00000 -0.00003 3.14104 D88 -0.00057 -0.00000 -0.00003 0.00000 -0.00003 -0.00059 D89 -0.00135 0.00000 0.00002 0.00000 0.00002 -0.00134 D90 3.14019 0.00000 0.00002 0.00000 0.00002 3.14021 D91 -0.00061 0.00000 0.00001 0.00000 0.00001 -0.00060 D92 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14102 D93 3.13804 -0.00000 -0.00001 0.00000 -0.00001 3.13803 D94 -0.00237 -0.00000 -0.00002 0.00000 -0.00002 -0.00239 D95 -0.00044 -0.00000 -0.00001 0.00000 -0.00001 -0.00044 D96 -3.14122 -0.00000 -0.00001 0.00000 -0.00001 -3.14123 D97 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D98 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D99 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D100 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D101 3.14136 0.00000 0.00001 0.00000 0.00001 3.14137 D102 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D103 0.00033 -0.00000 -0.00001 0.00000 -0.00001 0.00032 D104 -3.14122 -0.00000 -0.00001 0.00000 -0.00001 -3.14123 D105 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D106 0.00035 -0.00000 -0.00001 0.00000 -0.00001 0.00035 Item Value Threshold Converged? Maximum Force 0.003183 0.000002 NO RMS Force 0.000348 0.000001 NO Maximum Displacement 0.069034 0.000006 NO RMS Displacement 0.013672 0.000004 NO Predicted change in Energy=-4.373237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.225502 5.344796 7.788967 2 9 0 0.061524 7.355166 1.080283 3 9 0 2.841015 10.168941 4.837860 4 8 0 2.574528 5.930865 5.064665 5 1 0 1.621279 5.773192 5.084755 6 7 0 4.890659 6.205727 1.601747 7 7 0 4.767903 8.233850 2.632479 8 7 0 4.639812 7.221263 3.534405 9 7 0 1.793526 7.722661 8.797640 10 7 0 0.023844 9.129403 16.061676 11 6 0 4.919665 7.562564 1.500938 12 6 0 4.700835 6.029516 2.894440 13 6 0 4.298630 7.512144 4.902771 14 6 0 2.783053 7.333378 5.167233 15 6 0 1.986719 8.097162 4.060664 16 6 0 1.310276 7.379639 3.072555 17 6 0 0.715282 8.060471 2.018193 18 6 0 0.731077 9.457294 1.947522 19 6 0 1.429752 10.117669 2.923282 20 6 0 2.065422 9.485914 3.952420 21 6 0 2.396540 7.850174 6.493719 22 6 0 2.118212 7.129137 7.640369 23 6 0 1.839454 5.500516 9.437819 24 6 0 1.647383 6.835245 9.799922 25 6 0 1.301712 7.305617 11.144305 26 6 0 1.167986 6.420301 12.223475 27 6 0 0.840039 6.883666 13.486146 28 6 0 0.637760 8.256007 13.697674 29 6 0 0.770776 9.149346 12.623542 30 6 0 1.098823 8.676048 11.364799 31 6 0 0.300397 8.737014 14.996434 32 1 0 5.066035 8.078367 0.562249 33 1 0 4.603931 5.087515 3.415152 34 1 0 1.298767 6.296365 3.066489 35 1 0 0.159009 9.958253 1.169658 36 1 0 2.330820 8.926962 6.607194 37 1 0 1.761753 4.623775 10.066350 38 1 0 1.323927 5.354932 12.080269 39 1 0 0.738563 6.193593 14.317166 40 1 0 0.614577 10.210336 12.788875 41 1 0 1.204538 9.357570 10.527496 42 1 0 4.596301 8.539981 5.105871 43 1 0 4.837396 6.833664 5.571532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.330132 0.000000 3 F 5.688608 5.455482 0.000000 4 O 2.808402 4.921293 4.252499 0.000000 5 H 2.803813 4.579441 4.568514 0.966410 0.000000 6 N 6.791610 4.991360 5.511854 4.175142 4.796591 7 N 6.434268 5.033031 3.510154 4.003768 4.687189 8 N 5.239401 5.196284 3.690998 2.876147 3.689449 9 N 2.618829 7.917859 4.770888 4.213740 4.197096 10 N 9.359929 15.086136 11.618569 11.733324 11.589165 11 C 7.191406 4.880727 4.716888 4.567522 5.188925 12 C 5.527432 5.154777 4.936664 3.039866 3.787723 13 C 4.162378 5.708689 3.031076 2.345034 3.197700 14 C 3.337486 4.910230 2.855217 1.421635 1.946972 15 C 4.640343 3.624860 2.371945 2.458939 2.565764 16 C 5.217544 2.351410 3.638636 2.768715 2.593520 17 C 6.554196 1.343328 4.112774 4.156081 3.931447 18 C 7.298522 2.370516 3.648608 5.054759 4.920091 19 C 6.862100 3.591673 2.379055 4.839975 4.856246 20 C 5.647440 4.099373 1.360910 3.759608 3.906885 21 C 2.825569 5.916302 2.883767 2.399505 2.626797 22 C 1.793729 6.878647 4.197250 2.877209 2.935420 23 C 1.700587 8.743522 6.630003 4.455336 4.367049 24 C 2.568969 8.877915 6.095929 4.909192 4.833367 25 C 3.994558 10.140269 7.095021 6.361763 6.258481 26 C 4.684006 11.236946 8.449771 7.312077 7.182307 27 C 6.061805 12.439206 9.465188 8.650875 8.510397 28 C 6.775610 12.662627 9.327912 9.148016 9.017430 29 C 6.321704 11.703373 8.120486 8.411228 8.303919 30 C 5.015298 10.420748 6.918446 7.028899 6.938190 31 C 8.195167 13.986631 10.568906 10.568169 10.429302 32 H 8.232041 5.082962 5.253767 5.575941 6.134594 33 H 4.985316 5.588140 5.563529 2.747837 3.486250 34 H 4.905724 2.568432 4.529142 2.398722 2.109769 35 H 8.328843 2.606444 4.548984 6.101283 5.914470 36 H 3.773539 6.177944 2.221115 3.378667 3.573169 37 H 2.433394 9.544667 7.697453 5.233158 5.114409 38 H 4.384999 11.251413 8.827725 7.149434 7.014312 39 H 6.748987 13.304988 10.491946 9.436555 9.284036 40 H 7.160143 12.064369 8.256959 9.045369 8.947355 41 H 4.964299 9.724502 5.975646 6.592550 6.530304 42 H 4.798844 6.178459 2.409641 3.301023 4.062797 43 H 3.735738 6.576643 3.955740 2.488480 3.421251 6 7 8 9 10 6 N 0.000000 7 N 2.278324 0.000000 8 N 2.197591 1.362061 0.000000 9 N 7.979612 6.864215 6.004530 0.000000 10 N 15.534585 14.270650 13.486315 7.607688 0.000000 11 C 1.360886 1.324402 2.080815 7.939788 15.441475 12 C 1.318386 2.220858 1.354083 6.794627 14.312919 13 C 3.599165 2.428025 1.439945 4.635716 12.058627 14 C 4.292586 3.342971 2.475126 3.782930 11.381030 15 C 4.249314 3.129438 2.843071 4.755682 12.204208 16 C 4.044810 3.588667 3.365145 5.755675 13.169429 17 C 4.587731 4.102577 4.290116 6.872963 14.101068 18 C 5.290971 4.273400 4.774541 7.145759 14.135666 19 C 5.387729 3.844033 4.366591 6.354248 13.250307 20 C 4.926180 3.257808 3.454108 5.163250 12.285326 21 C 5.732036 4.547499 3.766343 2.384939 9.940418 22 C 6.708510 5.772367 4.819325 1.340511 8.905384 23 C 8.438673 7.896809 6.756721 2.312978 7.767930 24 C 8.838847 7.941410 6.954160 1.346638 6.863571 25 C 10.254302 9.237277 8.310271 2.433648 5.398119 26 C 11.257240 10.403632 9.391222 3.718035 4.835296 27 C 12.574024 11.621240 10.657833 4.857483 3.513241 28 C 12.984693 11.810889 10.971743 5.062666 2.593882 29 C 12.129233 10.799838 10.064757 4.209391 3.518391 30 C 10.760934 9.482147 8.716081 2.825219 4.839604 31 C 14.383865 13.155956 12.349337 6.456268 1.168414 32 H 2.148975 2.097358 3.122500 8.868907 16.332808 33 H 2.149663 3.246365 2.137379 6.619180 14.044523 34 H 3.880125 3.997138 3.498137 5.926652 13.361379 35 H 6.054474 5.133742 5.758535 8.115148 14.915679 36 H 6.245991 4.713612 4.205102 2.556771 9.733980 37 H 9.161994 8.793862 7.595819 3.348691 7.698374 38 H 11.101570 10.459918 9.354682 4.074594 5.638125 39 H 13.376171 12.527176 11.512766 5.823759 3.489000 40 H 12.628286 11.149395 10.525316 4.848547 3.496943 41 H 10.158278 8.734508 8.078876 2.451986 5.663325 42 H 4.220697 2.498166 2.051930 4.706667 11.886313 43 H 4.019495 3.256284 2.083065 4.523630 11.767915 11 12 13 14 15 11 C 0.000000 12 C 2.083260 0.000000 13 C 3.458424 2.528507 0.000000 14 C 4.249630 3.247080 1.548829 0.000000 15 C 3.929398 3.605783 2.529096 1.562693 0.000000 16 C 3.940956 3.653827 3.506781 2.561033 1.395986 17 C 4.265243 4.558203 4.632692 3.836768 2.406156 18 C 4.618843 5.329662 5.024395 4.369000 2.809264 19 C 4.553143 5.235820 4.351735 3.823482 2.384595 20 C 4.225605 4.473411 3.128283 2.573747 1.395185 21 C 5.601494 4.645361 2.502664 1.475140 2.479660 22 C 6.762293 5.513887 3.520705 2.569072 3.710613 23 C 8.759784 7.161226 5.537225 4.742117 5.973111 24 C 8.950417 7.593316 5.609759 4.795800 5.886142 25 C 10.302918 9.013475 6.926826 6.157965 7.160568 26 C 11.417208 9.983217 8.036526 7.296074 8.373390 27 C 12.678701 11.305731 9.275299 8.554640 9.572208 28 C 12.945112 11.754816 9.555397 8.844317 9.732259 29 C 11.976788 10.946877 8.645026 7.933696 8.712547 30 C 10.636467 9.577348 7.304193 6.561190 7.380640 31 C 14.312420 13.158748 10.925576 10.234597 11.083508 32 H 1.081025 3.125745 4.444058 5.193543 4.660628 33 H 3.144801 1.080693 2.860952 3.380722 4.040354 34 H 4.143080 3.416852 3.721456 2.773378 2.168994 35 H 5.339748 6.248042 6.087367 5.454922 3.893854 36 H 5.885367 5.272258 2.962945 2.194884 2.700331 37 H 9.590368 7.877220 6.437466 5.690900 6.941418 38 H 11.389698 9.810098 8.063430 7.337123 8.501363 39 H 13.550328 12.091534 10.151034 9.444592 10.506060 40 H 12.367781 11.492459 9.112800 8.430220 9.084599 41 H 9.924866 9.031256 6.679561 5.943189 6.634783 42 H 3.749060 3.347206 1.089176 2.178881 2.845780 43 H 4.136157 2.798593 1.094461 2.152555 3.464896 16 17 18 19 20 16 C 0.000000 17 C 1.388967 0.000000 18 C 2.432657 1.398698 0.000000 19 C 2.744698 2.358329 1.369799 0.000000 20 C 2.404330 2.756083 2.408508 1.364667 0.000000 21 C 3.620185 4.785518 5.101422 4.338690 3.040310 22 C 4.645475 5.868940 6.304995 5.626385 4.377003 23 C 6.657907 7.928933 8.543368 7.995320 6.784104 24 C 6.757772 7.932547 8.329162 7.622981 6.433824 25 C 8.072094 9.176035 9.462354 8.689605 7.553818 26 C 9.202169 10.346152 10.724244 10.011624 8.866438 27 C 10.435995 11.528850 11.822660 11.062578 9.958173 28 C 10.682390 11.681375 11.811768 10.962689 9.925768 29 C 9.728529 10.661245 10.680534 9.770718 8.773696 30 C 8.395636 9.374704 9.456780 8.570122 7.518881 31 C 12.043306 13.002484 13.075871 12.204206 11.209211 32 H 4.571169 4.587934 4.755237 4.791220 4.741110 33 H 4.027328 5.090339 6.020623 5.968232 5.106720 34 H 1.083351 2.133412 3.400856 3.826228 3.397919 35 H 3.405243 2.151982 1.087793 2.171497 3.406065 36 H 3.991165 4.941629 4.955096 3.975036 2.725929 37 H 7.530723 8.813558 9.504765 9.017566 7.817464 38 H 9.232472 10.437230 10.947758 10.322077 9.147500 39 H 11.321433 12.439876 12.792963 12.070489 10.955724 40 H 10.144147 10.983608 10.868099 9.899647 8.984024 41 H 7.713595 8.621489 8.593606 7.645426 6.632438 42 H 4.034691 4.982569 5.075095 4.156901 2.937786 43 H 4.357012 5.578807 6.072786 5.423094 4.164107 21 22 23 24 25 21 C 0.000000 22 C 1.382811 0.000000 23 C 3.807750 2.441503 0.000000 24 C 3.538685 2.229736 1.396249 0.000000 25 C 4.808652 3.602136 2.541584 1.465641 0.000000 26 C 6.031913 4.733945 3.009444 2.505116 1.402239 27 C 7.228476 5.988915 4.393278 3.773910 2.423924 28 C 7.426639 6.336601 5.213747 4.269704 2.804241 29 C 6.473460 5.543360 4.960328 3.754508 2.422679 30 C 5.108185 4.159744 3.787583 2.477562 1.402805 31 C 8.802071 7.746058 6.613760 5.695159 4.229708 32 H 6.508503 7.725962 9.789376 9.928099 11.258205 33 H 4.688543 5.310318 6.639685 7.249898 8.692780 34 H 3.919864 4.720739 6.443568 6.763952 8.140621 35 H 6.147859 7.328879 9.542421 9.297843 10.384403 36 H 1.084744 2.084426 4.471511 3.877613 4.926784 37 H 4.855542 3.505608 1.081556 2.230396 2.926756 38 H 6.211785 4.846793 2.696202 2.737870 2.163722 39 H 8.166974 6.881736 5.049786 4.652221 3.408927 40 H 6.955196 6.185614 5.908663 4.625124 3.407956 41 H 4.468162 3.759816 4.058002 2.662255 2.144856 42 H 2.690893 3.815113 5.966936 5.799686 6.988609 43 H 2.800267 3.429482 5.070810 5.296741 6.616615 26 27 28 29 30 26 C 0.000000 27 C 1.384412 0.000000 28 C 2.413341 1.403203 0.000000 29 C 2.786667 2.425322 1.403392 0.000000 30 C 2.414642 2.789214 2.414812 1.384218 0.000000 31 C 3.716070 2.450935 1.425469 2.453955 3.718867 32 H 12.406779 13.649670 13.862920 12.847997 11.523501 33 H 9.548224 10.900365 11.467349 10.769679 9.400012 34 H 9.158758 10.446273 10.830476 9.987769 8.635092 35 H 11.649978 12.712701 12.652194 11.498697 10.318343 36 H 6.259244 7.329221 7.320624 6.219295 4.920933 37 H 2.869365 4.201390 5.257660 5.291698 4.306549 38 H 1.086203 2.132526 3.391615 3.872815 3.404758 39 H 2.149266 1.084939 2.155802 3.406740 3.874124 40 H 3.871731 3.406428 2.155425 1.085096 2.148611 41 H 3.391935 3.873844 3.403631 2.150561 1.084769 42 H 8.179649 9.331768 9.464130 8.457028 7.171126 43 H 7.608139 8.866932 9.257115 8.463487 7.136753 31 32 33 34 35 31 C 0.000000 32 H 15.214822 0.000000 33 H 12.882753 4.159062 0.000000 34 H 12.217901 4.862001 3.536523 0.000000 35 H 13.881324 5.289784 6.965892 4.278601 0.000000 36 H 8.633542 6.689012 5.486121 4.530096 5.945344 37 H 6.584834 10.638629 7.247859 7.211794 10.496502 38 H 4.581497 12.413109 9.268991 9.062846 11.899119 39 H 2.668780 14.542253 11.619741 11.265085 13.688152 40 H 2.672584 13.185263 11.402847 10.502956 11.630877 41 H 4.601518 10.763535 8.965193 8.065140 9.435205 42 H 10.785029 4.591105 3.844231 4.479579 6.098756 43 H 10.631833 5.166670 2.784514 4.368733 7.143308 36 37 38 39 40 36 H 0.000000 37 H 5.550407 0.000000 38 H 6.612699 2.186814 0.000000 39 H 8.333682 4.645502 2.459616 0.000000 40 H 6.542608 6.319638 4.957847 4.299450 0.000000 41 H 4.101549 4.788733 4.294935 4.958778 2.487790 42 H 2.745201 6.926592 8.336378 10.258442 8.813215 43 H 3.425991 5.877633 7.542862 9.679681 9.017990 41 42 43 41 H 0.000000 42 H 6.447211 0.000000 43 H 6.642992 1.785072 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): 0.3477807 0.0569986 0.0542643 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 2811.1325762920 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2811.1291386585 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.000730 0.003261 -0.002342 Rot= 1.000000 -0.000099 0.000052 0.000038 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. EnCoef did 28 forward-backward iterations SCF Done: E(RM06L) = -1754.59597611 A.U. after 19 cycles NFock= 19 Conv=0.61D-08 -V/T= 2.0064 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 -0.000036635 -0.000018452 0.000075672 2 9 -0.000010246 -0.000010007 -0.000000295 3 9 0.000170656 -0.000077874 -0.000139434 4 8 -0.000121710 0.000052735 -0.000276961 5 1 0.000172830 0.000014233 -0.000052452 6 7 -0.000032330 0.000114337 0.000012750 7 7 0.000021546 -0.000148608 0.000233548 8 7 0.000135565 0.000132482 -0.000104444 9 7 -0.000015990 -0.000030514 0.000066969 10 7 -0.000002638 0.000002035 0.000000651 11 6 0.000018271 -0.000071643 -0.000190874 12 6 0.000010023 -0.000142925 0.000022765 13 6 0.000014987 0.000192721 -0.000076512 14 6 -0.000096658 -0.000254755 0.000224826 15 6 -0.000114923 0.000233189 0.000020799 16 6 0.000013824 -0.000146183 -0.000055228 17 6 0.000037366 0.000017985 0.000006398 18 6 -0.000034356 0.000051350 -0.000070246 19 6 -0.000016021 -0.000020643 0.000019060 20 6 0.000000377 -0.000016722 0.000087664 21 6 -0.000014522 0.000030560 0.000175513 22 6 0.000048685 -0.000010255 -0.000085196 23 6 0.000031676 -0.000066226 0.000053330 24 6 -0.000014131 0.000039408 -0.000069738 25 6 -0.000017040 0.000022470 0.000048720 26 6 0.000010039 -0.000062297 -0.000011348 27 6 -0.000006703 -0.000022740 0.000048765 28 6 0.000008997 -0.000015119 -0.000045681 29 6 -0.000009069 0.000048150 0.000023724 30 6 0.000002781 0.000030933 -0.000043399 31 6 -0.000006035 0.000005045 0.000009936 32 1 -0.000016374 -0.000010191 0.000036417 33 1 -0.000023231 0.000021871 0.000050321 34 1 0.000017710 0.000023282 0.000081973 35 1 0.000016724 -0.000035138 0.000026059 36 1 0.000005821 -0.000094304 -0.000001700 37 1 0.000006895 0.000031661 -0.000015000 38 1 -0.000000279 0.000042936 -0.000005446 39 1 0.000002703 0.000030212 -0.000022169 40 1 -0.000000378 -0.000036262 0.000001072 41 1 -0.000003120 -0.000030634 0.000014011 42 1 -0.000055268 0.000121562 -0.000058977 43 1 -0.000099820 0.000062336 -0.000015842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276961 RMS 0.000079625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224884 RMS 0.000061107 Search for a local minimum. Step number 5 out of a maximum of 200 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 3 4 5 DE= -4.09D-05 DEPred=-4.37D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 5.19D-02 DXNew= 4.2426D-01 1.5560D-01 Trust test= 9.36D-01 RLast= 5.19D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00514 0.00955 0.01092 0.01161 0.01220 Eigenvalues --- 0.01390 0.01455 0.01508 0.01567 0.01723 Eigenvalues --- 0.01753 0.01753 0.01799 0.01829 0.01928 Eigenvalues --- 0.02010 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02154 0.02172 0.02173 0.02175 0.02180 Eigenvalues --- 0.02194 0.02210 0.02213 0.02224 0.02267 Eigenvalues --- 0.02285 0.02312 0.02419 0.02449 0.02476 Eigenvalues --- 0.02511 0.03248 0.04606 0.05512 0.06442 Eigenvalues --- 0.07092 0.07742 0.09318 0.12750 0.15536 Eigenvalues --- 0.15972 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16035 0.16051 Eigenvalues --- 0.17018 0.18992 0.22000 0.22073 0.22277 Eigenvalues --- 0.22964 0.23119 0.23284 0.23443 0.23623 Eigenvalues --- 0.23862 0.23929 0.24755 0.24918 0.24932 Eigenvalues --- 0.24968 0.24986 0.24993 0.25000 0.25001 Eigenvalues --- 0.25291 0.26337 0.26502 0.27660 0.32583 Eigenvalues --- 0.34213 0.34712 0.34842 0.34908 0.35032 Eigenvalues --- 0.35140 0.35171 0.35190 0.35290 0.35407 Eigenvalues --- 0.35576 0.35630 0.35794 0.36264 0.37942 Eigenvalues --- 0.39640 0.41429 0.41641 0.41739 0.42256 Eigenvalues --- 0.43335 0.44175 0.44233 0.45115 0.45152 Eigenvalues --- 0.46086 0.46411 0.46670 0.47120 0.48298 Eigenvalues --- 0.48616 0.49471 0.49887 0.51260 0.52903 Eigenvalues --- 0.53130 0.53651 0.54315 0.55456 0.56439 Eigenvalues --- 0.57937 0.61378 1.22433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.86791204D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33462 -0.25486 -0.17991 0.52090 -0.42075 Iteration 1 RMS(Cart)= 0.00967358 RMS(Int)= 0.00002733 Iteration 2 RMS(Cart)= 0.00006031 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38966 0.00005 0.00010 -0.00007 0.00004 3.38969 R2 3.21364 0.00001 -0.00008 0.00009 0.00001 3.21366 R3 2.53852 0.00001 -0.00004 0.00002 -0.00001 2.53851 R4 2.57175 -0.00003 -0.00007 0.00011 0.00004 2.57178 R5 1.82625 -0.00017 -0.00130 0.00067 -0.00063 1.82562 R6 2.68650 -0.00005 0.00009 -0.00039 -0.00030 2.68620 R7 2.57170 -0.00005 0.00012 -0.00016 -0.00005 2.57165 R8 2.49139 0.00002 0.00012 -0.00010 0.00001 2.49140 R9 2.57392 -0.00021 0.00013 -0.00051 -0.00038 2.57354 R10 2.50276 0.00012 0.00001 0.00016 0.00017 2.50293 R11 2.55885 0.00003 -0.00005 0.00018 0.00013 2.55897 R12 2.72110 -0.00001 0.00009 -0.00011 -0.00002 2.72108 R13 2.53320 0.00004 -0.00007 0.00012 0.00005 2.53325 R14 2.54478 -0.00004 0.00001 -0.00008 -0.00008 2.54470 R15 2.20798 0.00000 -0.00000 0.00000 -0.00000 2.20798 R16 2.04284 -0.00004 -0.00070 0.00050 -0.00020 2.04264 R17 2.04221 0.00001 -0.00068 0.00052 -0.00016 2.04205 R18 2.92686 0.00001 -0.00029 0.00043 0.00013 2.92699 R19 2.05824 0.00009 -0.00039 0.00032 -0.00007 2.05818 R20 2.06823 -0.00010 -0.00058 0.00033 -0.00025 2.06798 R21 2.95306 -0.00001 -0.00064 0.00060 -0.00004 2.95302 R22 2.78761 0.00016 -0.00003 0.00011 0.00008 2.78769 R23 2.63803 -0.00002 -0.00009 0.00005 -0.00004 2.63799 R24 2.63652 -0.00011 -0.00031 0.00012 -0.00020 2.63632 R25 2.62477 0.00001 -0.00001 0.00005 0.00004 2.62480 R26 2.04724 -0.00003 -0.00064 0.00046 -0.00018 2.04706 R27 2.64316 0.00004 0.00006 0.00003 0.00008 2.64324 R28 2.58855 0.00004 0.00001 0.00007 0.00007 2.58862 R29 2.05563 -0.00004 -0.00070 0.00048 -0.00022 2.05541 R30 2.57885 0.00001 0.00003 -0.00007 -0.00004 2.57881 R31 2.61313 0.00006 -0.00003 0.00005 0.00001 2.61315 R32 2.04987 -0.00009 -0.00055 0.00042 -0.00013 2.04974 R33 2.63853 0.00001 -0.00002 0.00006 0.00004 2.63857 R34 2.04384 -0.00003 -0.00074 0.00055 -0.00019 2.04366 R35 2.76966 0.00002 -0.00009 0.00016 0.00007 2.76973 R36 2.64985 0.00000 -0.00009 0.00011 0.00002 2.64987 R37 2.65092 -0.00000 -0.00007 0.00008 0.00000 2.65092 R38 2.61616 0.00001 -0.00008 0.00010 0.00002 2.61618 R39 2.05263 -0.00004 -0.00068 0.00048 -0.00020 2.05243 R40 2.65167 -0.00000 -0.00004 0.00005 0.00000 2.65167 R41 2.05024 -0.00004 -0.00072 0.00054 -0.00018 2.05005 R42 2.65203 -0.00001 -0.00004 0.00004 -0.00000 2.65202 R43 2.69375 0.00001 0.00000 0.00003 0.00003 2.69377 R44 2.61579 0.00001 -0.00008 0.00009 0.00001 2.61581 R45 2.05053 -0.00004 -0.00072 0.00054 -0.00018 2.05035 R46 2.04992 -0.00003 -0.00068 0.00051 -0.00016 2.04975 A1 1.54645 0.00004 0.00006 0.00003 0.00009 1.54654 A2 1.87983 0.00003 -0.00042 0.00090 0.00048 1.88031 A3 1.78131 0.00002 0.00031 -0.00029 0.00002 1.78133 A4 1.77186 0.00002 0.00013 -0.00010 0.00002 1.77189 A5 1.91463 0.00005 0.00010 -0.00000 0.00010 1.91474 A6 2.09597 0.00013 0.00011 0.00001 0.00013 2.09610 A7 2.26217 -0.00018 -0.00028 0.00003 -0.00025 2.26191 A8 1.95741 0.00006 -0.00003 0.00012 0.00009 1.95751 A9 2.02597 -0.00005 -0.00029 0.00024 -0.00005 2.02592 A10 2.14472 0.00003 0.00024 -0.00016 0.00008 2.14480 A11 2.11245 0.00002 0.00006 -0.00008 -0.00003 2.11243 A12 1.93079 -0.00004 -0.00024 0.00015 -0.00009 1.93070 A13 2.21662 0.00008 0.00029 0.00004 0.00033 2.21695 A14 2.13578 -0.00004 -0.00004 -0.00019 -0.00024 2.13554 A15 1.95067 0.00007 0.00008 -0.00019 -0.00011 1.95055 A16 1.87872 0.00006 0.00065 -0.00027 0.00038 1.87910 A17 1.91644 -0.00006 0.00004 -0.00027 -0.00023 1.91621 A18 1.92252 -0.00003 -0.00023 0.00014 -0.00009 1.92243 A19 1.88159 -0.00008 -0.00057 0.00020 -0.00038 1.88121 A20 1.91403 0.00005 0.00004 0.00041 0.00044 1.91447 A21 1.81840 0.00005 0.00017 0.00017 0.00034 1.81874 A22 1.93516 -0.00009 0.00025 -0.00024 0.00000 1.93516 A23 1.95203 0.00007 0.00098 -0.00020 0.00078 1.95282 A24 1.89793 -0.00011 -0.00060 0.00013 -0.00047 1.89746 A25 1.94927 -0.00004 -0.00027 0.00024 -0.00003 1.94923 A26 1.90922 0.00010 -0.00052 -0.00008 -0.00061 1.90862 A27 2.09085 -0.00009 0.00051 -0.00018 0.00033 2.09118 A28 2.10912 -0.00000 -0.00085 0.00009 -0.00075 2.10837 A29 2.07606 0.00009 0.00025 0.00005 0.00031 2.07637 A30 2.08626 -0.00005 -0.00016 -0.00013 -0.00029 2.08597 A31 2.12124 -0.00005 -0.00001 -0.00010 -0.00011 2.12113 A32 2.07297 0.00010 0.00020 0.00023 0.00043 2.07340 A33 2.07272 -0.00000 -0.00005 -0.00000 -0.00005 2.07268 A34 2.08812 0.00000 0.00006 -0.00013 -0.00007 2.08805 A35 2.12120 -0.00000 -0.00002 0.00013 0.00011 2.12131 A36 2.03893 -0.00001 0.00006 -0.00008 -0.00003 2.03890 A37 2.08300 -0.00001 -0.00006 -0.00000 -0.00006 2.08294 A38 2.15988 0.00002 0.00001 0.00008 0.00009 2.15997 A39 2.15508 -0.00000 -0.00010 0.00005 -0.00005 2.15504 A40 2.07287 -0.00005 -0.00052 0.00011 -0.00041 2.07246 A41 2.12208 0.00007 0.00053 -0.00013 0.00040 2.12248 A42 2.08637 -0.00003 -0.00005 -0.00002 -0.00007 2.08630 A43 2.23409 0.00015 0.00038 -0.00006 0.00032 2.23441 A44 2.04621 -0.00006 -0.00025 -0.00016 -0.00041 2.04580 A45 2.00277 -0.00008 -0.00013 0.00023 0.00010 2.00287 A46 1.96428 -0.00008 -0.00005 -0.00008 -0.00013 1.96415 A47 2.18383 0.00018 0.00030 -0.00005 0.00025 2.18408 A48 2.13383 -0.00010 -0.00025 0.00015 -0.00010 2.13373 A49 1.95003 -0.00003 -0.00010 0.00001 -0.00009 1.94995 A50 2.10080 0.00002 0.00006 0.00000 0.00006 2.10086 A51 2.23232 0.00001 0.00004 -0.00001 0.00003 2.23235 A52 2.00645 0.00001 0.00012 -0.00008 0.00003 2.00648 A53 2.09072 -0.00001 -0.00007 0.00007 -0.00001 2.09071 A54 2.18599 -0.00000 -0.00004 0.00002 -0.00003 2.18597 A55 2.12445 -0.00001 -0.00004 -0.00003 -0.00007 2.12439 A56 2.08497 -0.00002 0.00003 -0.00009 -0.00006 2.08491 A57 2.07376 0.00003 0.00001 0.00012 0.00013 2.07389 A58 2.10971 -0.00002 -0.00001 -0.00007 -0.00007 2.10964 A59 2.09913 -0.00000 -0.00005 0.00001 -0.00004 2.09908 A60 2.07435 0.00002 0.00006 0.00006 0.00011 2.07446 A61 2.09322 -0.00001 0.00003 -0.00009 -0.00006 2.09316 A62 2.10351 0.00001 0.00000 0.00008 0.00008 2.10359 A63 2.08646 -0.00000 -0.00003 0.00001 -0.00002 2.08644 A64 2.08692 0.00003 -0.00005 0.00018 0.00012 2.08705 A65 2.09610 -0.00001 0.00002 -0.00008 -0.00005 2.09605 A66 2.10016 -0.00002 0.00003 -0.00010 -0.00007 2.10009 A67 2.09533 -0.00001 0.00003 -0.00008 -0.00006 2.09528 A68 2.08536 -0.00000 -0.00003 0.00002 -0.00002 2.08534 A69 2.10250 0.00001 0.00001 0.00007 0.00007 2.10257 A70 2.10743 -0.00001 -0.00001 -0.00006 -0.00007 2.10736 A71 2.06957 -0.00001 -0.00008 0.00002 -0.00006 2.06951 A72 2.10619 0.00002 0.00009 0.00004 0.00013 2.10632 A73 3.13988 0.00000 0.00000 0.00005 0.00005 3.13993 A74 3.14150 0.00000 0.00001 -0.00001 -0.00001 3.14149 D1 -0.01215 -0.00001 -0.00056 0.00056 -0.00001 -0.01216 D2 3.07674 -0.00000 -0.00073 0.00112 0.00039 3.07712 D3 0.00341 0.00002 0.00062 -0.00055 0.00008 0.00348 D4 3.13690 0.00000 0.00014 -0.00020 -0.00006 3.13684 D5 -2.99046 0.00008 0.00092 -0.00068 0.00025 -2.99021 D6 -0.95163 -0.00006 0.00043 -0.00055 -0.00012 -0.95175 D7 1.18450 0.00006 0.00063 -0.00097 -0.00034 1.18415 D8 0.00472 -0.00001 -0.00022 0.00026 0.00005 0.00476 D9 3.13677 0.00000 0.00026 -0.00030 -0.00003 3.13673 D10 -0.01517 0.00002 0.00023 -0.00009 0.00014 -0.01503 D11 3.12872 -0.00002 -0.00029 -0.00015 -0.00044 3.12828 D12 -0.01638 0.00001 0.00004 0.00023 0.00027 -0.01611 D13 -3.01781 0.00005 0.00049 -0.00004 0.00046 -3.01736 D14 0.00727 -0.00000 0.00011 -0.00031 -0.00020 0.00707 D15 -3.12498 -0.00001 -0.00036 0.00024 -0.00012 -3.12509 D16 0.02105 -0.00002 -0.00018 -0.00009 -0.00027 0.02078 D17 -3.12271 0.00001 0.00031 -0.00003 0.00028 -3.12244 D18 3.00509 -0.00003 -0.00065 0.00021 -0.00044 3.00465 D19 -0.13867 0.00001 -0.00016 0.00027 0.00011 -0.13856 D20 1.70183 0.00006 0.00021 0.00092 0.00112 1.70295 D21 -0.41143 0.00002 0.00002 0.00103 0.00105 -0.41038 D22 -2.49416 -0.00004 -0.00043 0.00086 0.00043 -2.49373 D23 -1.26820 0.00008 0.00072 0.00059 0.00131 -1.26689 D24 2.90173 0.00004 0.00053 0.00071 0.00124 2.90297 D25 0.81900 -0.00002 0.00008 0.00053 0.00061 0.81961 D26 0.01776 0.00000 0.00034 -0.00040 -0.00006 0.01769 D27 -3.07287 -0.00001 0.00048 -0.00094 -0.00046 -3.07332 D28 -0.01552 0.00001 0.00015 -0.00002 0.00013 -0.01539 D29 3.13367 0.00001 0.00003 0.00013 0.00017 3.13383 D30 1.20273 -0.00022 -0.01238 -0.00013 -0.01251 1.19022 D31 -0.86181 -0.00010 -0.01247 -0.00000 -0.01247 -0.87428 D32 -2.97038 -0.00013 -0.01124 -0.00014 -0.01138 -2.98176 D33 -2.99281 -0.00013 -0.01167 -0.00050 -0.01217 -3.00498 D34 1.22584 0.00000 -0.01176 -0.00037 -0.01213 1.21371 D35 -0.88274 -0.00003 -0.01053 -0.00051 -0.01103 -0.89377 D36 -0.90489 -0.00013 -0.01210 0.00019 -0.01191 -0.91679 D37 -2.96942 -0.00001 -0.01219 0.00032 -0.01187 -2.98129 D38 1.20519 -0.00004 -0.01096 0.00019 -0.01078 1.19442 D39 -0.10562 0.00017 0.00658 -0.00041 0.00616 -0.09946 D40 -3.11769 0.00022 0.00727 -0.00012 0.00716 -3.11053 D41 1.88369 0.00012 0.00657 -0.00027 0.00630 1.88999 D42 -1.12838 0.00017 0.00727 0.00003 0.00730 -1.12108 D43 -2.26646 0.00007 0.00553 0.00006 0.00559 -2.26087 D44 1.00466 0.00012 0.00623 0.00035 0.00658 1.01124 D45 0.22351 0.00003 0.00037 -0.00082 -0.00045 0.22306 D46 -2.93474 0.00003 0.00008 -0.00001 0.00007 -2.93467 D47 -1.80682 -0.00006 -0.00030 -0.00106 -0.00136 -1.80818 D48 1.31811 -0.00005 -0.00059 -0.00025 -0.00084 1.31727 D49 2.37439 0.00003 0.00098 -0.00132 -0.00034 2.37404 D50 -0.78387 0.00004 0.00070 -0.00052 0.00018 -0.78369 D51 -3.03129 0.00002 0.00030 0.00045 0.00075 -3.03054 D52 0.03018 0.00005 0.00055 0.00062 0.00117 0.03135 D53 -0.01677 -0.00004 -0.00047 0.00016 -0.00031 -0.01708 D54 3.04470 -0.00001 -0.00022 0.00034 0.00012 3.04482 D55 -0.01032 0.00014 0.00050 0.00014 0.00063 -0.00968 D56 3.06674 -0.00003 -0.00024 -0.00046 -0.00070 3.06603 D57 -3.02346 0.00021 0.00117 0.00045 0.00162 -3.02185 D58 0.05359 0.00003 0.00043 -0.00015 0.00028 0.05387 D59 -3.13472 0.00002 0.00018 0.00002 0.00020 -3.13452 D60 -0.04463 0.00001 0.00018 -0.00011 0.00007 -0.04456 D61 0.08477 -0.00000 -0.00005 -0.00013 -0.00019 0.08458 D62 -3.10832 -0.00001 -0.00005 -0.00027 -0.00032 -3.10864 D63 -3.12672 0.00001 0.00015 -0.00009 0.00006 -3.12666 D64 0.06908 -0.00001 -0.00007 0.00005 -0.00002 0.06906 D65 0.06682 0.00002 0.00014 0.00005 0.00019 0.06701 D66 -3.02057 -0.00000 -0.00007 0.00018 0.00011 -3.02046 D67 -0.02910 -0.00004 -0.00019 -0.00004 -0.00022 -0.02932 D68 3.05566 -0.00001 0.00004 -0.00018 -0.00014 3.05551 D69 3.04450 -0.00017 -0.00090 -0.00051 -0.00141 3.04309 D70 -0.03068 0.00001 -0.00010 0.00009 -0.00000 -0.03068 D71 0.04112 0.00001 -0.00022 0.00072 0.00050 0.04162 D72 3.12515 0.00002 -0.00040 0.00133 0.00093 3.12609 D73 -3.08416 0.00001 0.00006 -0.00006 -0.00000 -3.08416 D74 -0.00013 0.00002 -0.00012 0.00054 0.00043 0.00030 D75 0.00597 -0.00002 -0.00059 0.00046 -0.00013 0.00584 D76 3.13950 -0.00002 -0.00047 0.00029 -0.00018 3.13932 D77 -3.12677 -0.00000 -0.00006 0.00008 0.00002 -3.12675 D78 0.00676 0.00000 0.00006 -0.00009 -0.00003 0.00673 D79 -3.11719 0.00000 0.00001 -0.00007 -0.00005 -3.11724 D80 0.02360 0.00000 0.00000 0.00001 0.00002 0.02361 D81 0.03283 -0.00000 -0.00011 0.00010 -0.00001 0.03283 D82 -3.10957 -0.00000 -0.00013 0.00019 0.00006 -3.10951 D83 -3.14091 0.00000 0.00000 0.00008 0.00008 -3.14083 D84 0.00368 0.00000 -0.00001 0.00006 0.00005 0.00373 D85 0.00148 0.00000 0.00001 -0.00000 0.00001 0.00149 D86 -3.13711 -0.00000 -0.00000 -0.00002 -0.00002 -3.13713 D87 3.14104 -0.00000 0.00001 -0.00008 -0.00007 3.14097 D88 -0.00059 -0.00000 0.00000 -0.00005 -0.00005 -0.00064 D89 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D90 3.14021 0.00000 -0.00001 0.00003 0.00002 3.14024 D91 -0.00060 -0.00000 -0.00002 0.00001 -0.00000 -0.00060 D92 -3.14102 -0.00000 -0.00001 -0.00001 -0.00002 -3.14105 D93 3.13803 0.00000 -0.00000 0.00002 0.00002 3.13806 D94 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D95 -0.00044 -0.00000 0.00000 -0.00002 -0.00001 -0.00046 D96 -3.14123 -0.00000 0.00001 -0.00003 -0.00003 -3.14126 D97 3.13999 -0.00000 -0.00000 0.00001 0.00000 3.14000 D98 -0.00080 -0.00000 0.00000 -0.00001 -0.00001 -0.00081 D99 0.00058 0.00000 0.00001 0.00001 0.00003 0.00061 D100 -3.14100 -0.00000 0.00000 -0.00001 -0.00001 -3.14101 D101 3.14137 0.00000 0.00001 0.00003 0.00004 3.14141 D102 -0.00021 -0.00000 -0.00000 0.00001 0.00000 -0.00021 D103 0.00032 -0.00000 -0.00002 -0.00000 -0.00002 0.00030 D104 -3.14123 -0.00000 -0.00000 -0.00004 -0.00004 -3.14128 D105 -3.14129 0.00000 -0.00000 0.00002 0.00002 -3.14127 D106 0.00035 -0.00000 0.00001 -0.00001 -0.00001 0.00034 Item Value Threshold Converged? Maximum Force 0.000225 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.058396 0.000006 NO RMS Displacement 0.009674 0.000004 NO Predicted change in Energy=-9.066037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231372 5.347332 7.786863 2 9 0 0.047996 7.362562 1.088232 3 9 0 2.849833 10.172570 4.831783 4 8 0 2.578868 5.936636 5.060785 5 1 0 1.626425 5.776226 5.081298 6 7 0 4.897201 6.184943 1.612844 7 7 0 4.766857 8.223017 2.622845 8 7 0 4.642056 7.219381 3.534879 9 7 0 1.794313 7.723693 8.796699 10 7 0 0.018331 9.122929 16.060510 11 6 0 4.921280 7.540748 1.498149 12 6 0 4.707731 6.021264 2.907243 13 6 0 4.298940 7.522776 4.900029 14 6 0 2.784060 7.339310 5.165673 15 6 0 1.985155 8.103115 4.061007 16 6 0 1.303544 7.385963 3.076216 17 6 0 0.707003 8.067193 2.022960 18 6 0 0.726501 9.463913 1.950341 19 6 0 1.430498 10.123601 2.922791 20 6 0 2.067745 9.491367 3.950630 21 6 0 2.397203 7.853969 6.492937 22 6 0 2.120520 7.131544 7.639119 23 6 0 1.844587 5.501299 9.435715 24 6 0 1.649627 6.835467 9.798420 25 6 0 1.302414 7.304418 11.142941 26 6 0 1.170061 6.418173 12.221530 27 6 0 0.840535 6.880186 13.484298 28 6 0 0.635285 8.252004 13.696370 29 6 0 0.766931 9.146258 12.622832 30 6 0 1.096562 8.674321 11.363983 31 6 0 0.296254 8.731625 14.995226 32 1 0 5.065990 8.047465 0.554389 33 1 0 4.613740 5.084546 3.437751 34 1 0 1.288871 6.302813 3.072109 35 1 0 0.153221 9.965331 1.173829 36 1 0 2.329314 8.930483 6.607072 37 1 0 1.768453 4.624143 10.063688 38 1 0 1.328298 5.353328 12.077728 39 1 0 0.740086 6.189588 14.314880 40 1 0 0.608411 10.206719 12.788718 41 1 0 1.201238 9.356348 10.527073 42 1 0 4.591434 8.554016 5.092950 43 1 0 4.840254 6.853411 5.575663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.328025 0.000000 3 F 5.691917 5.455328 0.000000 4 O 2.810611 4.921357 4.250764 0.000000 5 H 2.805351 4.577388 4.570210 0.966074 0.000000 6 N 6.776928 5.017649 5.518555 4.162286 4.784893 7 N 6.431589 5.036176 3.514988 3.994795 4.679005 8 N 5.234056 5.206916 3.689898 2.868897 3.683496 9 N 2.618756 7.912048 4.778251 4.214991 4.198216 10 N 9.359803 15.075440 11.627703 11.734682 11.590059 11 C 7.182939 4.893739 4.725515 4.555486 5.177699 12 C 5.513369 5.178900 4.938520 3.029351 3.779022 13 C 4.164278 5.711917 3.020923 2.345279 3.197754 14 C 3.338275 4.910409 2.853624 1.421478 1.946913 15 C 4.640794 3.624692 2.371583 2.458797 2.565948 16 C 5.216040 2.351389 3.638434 2.768666 2.591497 17 C 6.553162 1.343321 4.112641 4.155904 3.930305 18 C 7.299032 2.370501 3.648758 5.054484 4.920547 19 C 6.863917 3.591692 2.379319 4.839467 4.857696 20 C 5.649468 4.099332 1.360929 3.758963 3.908382 21 C 2.825770 5.913636 2.887944 2.400047 2.627515 22 C 1.793748 6.874798 4.202484 2.878488 2.936574 23 C 1.700594 8.739137 6.635321 4.457431 4.368538 24 C 2.568916 8.871889 6.102806 4.910862 4.834642 25 C 3.994547 10.132824 7.102924 6.363394 6.259702 26 C 4.683945 11.229480 8.457274 7.313882 7.183541 27 C 6.061752 12.430738 9.473283 8.652610 8.511566 28 C 6.775461 12.653108 9.336686 9.149413 9.018386 29 C 6.321631 11.693820 8.129714 8.412451 8.304852 30 C 5.015221 10.412073 6.927363 7.030110 6.939153 31 C 8.195036 13.976424 10.577933 10.569550 10.430230 32 H 8.224018 5.092578 5.265313 5.563181 6.122258 33 H 4.965835 5.617438 5.562614 2.738796 3.479040 34 H 4.902057 2.568775 4.528584 2.398544 2.104300 35 H 8.329277 2.606300 4.549208 6.101031 5.915002 36 H 3.773656 6.174171 2.228312 3.378816 3.573706 37 H 2.433357 9.540321 7.702419 5.235308 5.115826 38 H 4.384871 11.244786 8.834245 7.151339 7.015536 39 H 6.748951 13.296582 10.499729 9.438399 9.285230 40 H 7.160042 12.054239 8.266678 9.046394 8.948181 41 H 4.964085 9.715805 5.985016 6.593375 6.531043 42 H 4.807275 6.172532 2.391882 3.301838 4.062946 43 H 3.736836 6.584984 3.941060 2.493880 3.425407 6 7 8 9 10 6 N 0.000000 7 N 2.278341 0.000000 8 N 2.197585 1.361861 0.000000 9 N 7.975177 6.870358 6.004225 0.000000 10 N 15.529655 14.280377 13.486799 7.607557 0.000000 11 C 1.360861 1.324492 2.080749 7.942307 15.446831 12 C 1.318392 2.220831 1.354151 6.787633 14.304518 13 C 3.599069 2.427931 1.439934 4.636547 12.059869 14 C 4.291914 3.343411 2.475080 3.783081 11.381038 15 C 4.260622 3.133776 2.849021 4.754699 12.202315 16 C 4.061808 3.591760 3.373987 5.751421 13.162854 17 C 4.611814 4.106892 4.299922 6.869045 14.094029 18 C 5.316041 4.279785 4.783331 7.144313 14.132043 19 C 5.408051 3.851425 4.373014 6.355684 13.251235 20 C 4.939991 3.264495 3.458590 5.165639 12.287597 21 C 5.731575 4.552919 3.767250 2.384904 9.940208 22 C 6.702388 5.775588 4.817743 1.340538 8.905315 23 C 8.425148 7.896999 6.752592 2.312986 7.767840 24 C 8.830264 7.945520 6.952263 1.346597 6.863482 25 C 10.246876 9.243280 8.309215 2.433641 5.397994 26 C 11.246785 10.408128 9.389067 3.718002 4.835283 27 C 12.564686 11.627139 10.656339 4.857446 3.513230 28 C 12.978762 11.819207 10.971618 5.062532 2.593897 29 C 12.126349 10.809787 10.065800 4.209334 3.518321 30 C 10.757629 9.491166 8.716780 2.825154 4.839545 31 C 14.378541 13.165135 12.349592 6.456147 1.168414 32 H 2.148908 2.097334 3.122301 8.873803 16.342438 33 H 2.149769 3.246154 2.137231 6.605498 14.027130 34 H 3.894021 3.998176 3.506866 5.919908 13.351625 35 H 6.081892 5.140131 5.767533 8.113339 14.911108 36 H 6.250949 4.724002 4.208921 2.556762 9.733713 37 H 9.145596 8.792523 7.590666 3.348603 7.698303 38 H 11.087941 10.462008 9.351118 4.074426 5.638125 39 H 13.365005 12.532094 11.510615 5.823675 3.488931 40 H 12.628087 11.161215 10.527489 4.848504 3.496772 41 H 10.157826 8.744992 8.080633 2.451834 5.663275 42 H 4.221035 2.498349 2.052169 4.714985 11.896399 43 H 4.019207 3.255816 2.082790 4.517768 11.761534 11 12 13 14 15 11 C 0.000000 12 C 2.083262 0.000000 13 C 3.458384 2.528408 0.000000 14 C 4.249591 3.246269 1.548899 0.000000 15 C 3.937681 3.616309 2.528706 1.562669 0.000000 16 C 3.949971 3.671436 3.509617 2.561237 1.395963 17 C 4.279335 4.579695 4.634213 3.836747 2.405951 18 C 4.636724 5.349549 5.023046 4.368735 2.809073 19 C 4.570152 5.250681 4.347611 3.822947 2.384438 20 C 4.238189 4.483279 3.123290 2.573089 1.395081 21 C 5.605086 4.642688 2.502729 1.475182 2.479141 22 C 6.761895 5.506091 3.521533 2.569317 3.710143 23 C 8.753876 7.147650 5.539193 4.742800 5.972997 24 C 8.949617 7.583089 5.611193 4.796158 5.885356 25 C 10.304080 9.003854 6.928261 6.158265 7.159459 26 C 11.415898 9.971388 8.038308 7.296478 8.372427 27 C 12.678983 11.294559 9.277024 8.554975 9.571005 28 C 12.948832 11.745904 9.556660 8.844378 9.730598 29 C 11.983107 10.940208 8.645950 7.933667 8.710744 30 C 10.641812 9.570565 7.305066 6.561170 7.378980 31 C 14.317128 13.150153 10.926839 10.234638 11.081722 32 H 1.080918 3.125661 4.443900 5.193518 4.668084 33 H 3.144768 1.080608 2.860476 3.378965 4.050884 34 H 4.147799 3.434393 3.726945 2.773613 2.168828 35 H 5.358934 6.269285 6.085855 5.454551 3.893537 36 H 5.894977 5.273439 2.962274 2.194597 2.699154 37 H 9.582034 7.861680 6.439629 5.691585 6.941353 38 H 11.385158 9.796147 8.065394 7.337565 8.500624 39 H 13.549045 12.079103 10.152943 9.444982 10.504937 40 H 12.376801 11.487646 9.113450 8.430083 9.082594 41 H 9.932603 9.026632 6.679923 5.942926 6.632883 42 H 3.749414 3.347487 1.089140 2.178853 2.839174 43 H 4.135834 2.798302 1.094327 2.152236 3.465189 16 17 18 19 20 16 C 0.000000 17 C 1.388987 0.000000 18 C 2.432786 1.398742 0.000000 19 C 2.744871 2.358379 1.369838 0.000000 20 C 2.404440 2.756049 2.408494 1.364645 0.000000 21 C 3.617886 4.783611 5.100817 4.339550 3.041865 22 C 4.642442 5.866406 6.304397 5.627814 4.379098 23 C 6.654916 7.926339 8.543023 7.997207 6.786501 24 C 6.753580 7.928648 8.327858 7.624574 6.436247 25 C 8.067137 9.171172 9.460390 8.691092 7.556310 26 C 9.197347 10.341398 10.722434 10.013220 8.868942 27 C 10.430645 11.523415 11.820356 11.064052 9.960680 28 C 10.676341 11.675093 11.808735 10.963815 9.928112 29 C 9.722369 10.654823 10.677293 9.771710 8.776007 30 C 8.389862 9.368835 9.453944 8.571211 7.521208 31 C 12.036952 12.995763 13.072504 12.205236 11.211533 32 H 4.577467 4.599768 4.773486 4.810038 4.754869 33 H 4.047792 5.114725 6.041677 5.982498 5.115194 34 H 1.083256 2.133616 3.401054 3.826326 3.397841 35 H 3.405211 2.151889 1.087677 2.171487 3.405976 36 H 3.988069 4.938750 4.953655 3.975592 2.727580 37 H 7.527852 8.811049 9.504495 9.019460 7.819778 38 H 9.228186 10.433093 10.946370 10.323702 9.149856 39 H 11.316199 12.434541 12.790747 12.071985 10.958198 40 H 10.137681 10.976741 10.864443 9.900468 8.986278 41 H 7.707668 8.615459 8.590534 7.646329 6.634657 42 H 4.030110 4.975001 5.063754 4.143030 2.924470 43 H 4.363389 5.583792 6.072943 5.418331 4.157686 21 22 23 24 25 21 C 0.000000 22 C 1.382818 0.000000 23 C 3.807937 2.441638 0.000000 24 C 3.538705 2.229794 1.396269 0.000000 25 C 4.808649 3.602215 2.541616 1.465677 0.000000 26 C 6.031928 4.734000 3.009387 2.505110 1.402248 27 C 7.228457 5.988961 4.393231 3.773901 2.423893 28 C 7.426454 6.336532 5.213633 4.269600 2.804100 29 C 6.473284 5.543344 4.960321 3.754492 2.422641 30 C 5.108007 4.159719 3.787589 2.477551 1.402808 31 C 8.801885 7.745999 6.613661 5.695071 4.229583 32 H 6.513541 7.727102 9.784597 9.929380 11.262063 33 H 4.681550 5.296966 6.619476 7.232551 8.675406 34 H 3.916191 4.715508 6.437913 6.757005 8.132757 35 H 6.147049 7.328069 9.541858 9.296174 10.381922 36 H 1.084675 2.084442 4.471631 3.877598 4.926735 37 H 4.855653 3.505645 1.081457 2.230345 2.926747 38 H 6.211735 4.846742 2.696049 2.737742 2.163619 39 H 8.166945 6.881763 5.049745 4.652186 3.408849 40 H 6.955003 6.185592 5.908616 4.625080 3.407869 41 H 4.467855 3.759668 4.057877 2.662110 2.144749 42 H 2.695307 3.822541 5.976944 5.809396 6.998681 43 H 2.794818 3.425224 5.069736 5.292645 6.611679 26 27 28 29 30 26 C 0.000000 27 C 1.384424 0.000000 28 C 2.413312 1.403205 0.000000 29 C 2.786755 2.425412 1.403390 0.000000 30 C 2.414745 2.789302 2.414778 1.384225 0.000000 31 C 3.716045 2.450912 1.425484 2.453917 3.718830 32 H 12.407861 13.652822 13.870279 12.858326 11.532417 33 H 9.528497 10.880925 11.449898 10.754587 9.385211 34 H 9.150919 10.437818 10.821341 9.978672 8.626483 35 H 11.647660 12.709767 12.648396 11.494659 10.314836 36 H 6.259209 7.329148 7.320396 6.219080 4.920721 37 H 2.869302 4.201349 5.257548 5.291671 4.306523 38 H 1.086099 2.132522 3.391547 3.872800 3.404721 39 H 2.149243 1.084842 2.155712 3.406705 3.874115 40 H 3.871723 3.406396 2.155334 1.085000 2.148582 41 H 3.391906 3.873843 3.403574 2.150573 1.084683 42 H 8.190499 9.342681 9.474237 8.466209 7.180144 43 H 7.604426 8.862561 9.251146 8.456459 7.129909 31 32 33 34 35 31 C 0.000000 32 H 15.223541 0.000000 33 H 12.865345 4.158989 0.000000 34 H 12.208404 4.863060 3.559863 0.000000 35 H 13.877085 5.310105 6.988822 4.278691 0.000000 36 H 8.633307 6.701052 5.482193 4.525830 5.943604 37 H 6.584743 10.631070 7.225696 7.206255 10.496040 38 H 4.581463 12.410320 9.247463 9.055619 11.897327 39 H 2.668671 14.543599 11.599063 11.256726 13.685316 40 H 2.672456 13.198909 11.389465 10.493617 11.626312 41 H 4.601485 10.775152 8.952762 8.056565 9.431457 42 H 10.795146 4.591332 3.844139 4.478687 6.086793 43 H 10.625619 5.166228 2.784037 4.379870 7.143421 36 37 38 39 40 36 H 0.000000 37 H 5.550435 0.000000 38 H 6.612574 2.186733 0.000000 39 H 8.333574 4.645513 2.459710 0.000000 40 H 6.542402 6.319544 4.957736 4.299284 0.000000 41 H 4.101258 4.788551 4.294746 4.958680 2.487893 42 H 2.747996 6.936957 8.347430 10.269732 8.821607 43 H 3.418020 5.877752 7.540619 9.676050 9.010069 41 42 43 41 H 0.000000 42 H 6.454987 0.000000 43 H 6.635028 1.785212 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): 0.3467086 0.0570355 0.0542659 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 2810.7860928164 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7826545772 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.008420 0.004748 -0.003050 Rot= 1.000000 -0.000093 -0.000001 0.000312 Ang= -0.04 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1754.59598501 A.U. after 17 cycles NFock= 17 Conv=0.88D-08 -V/T= 2.0064 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 -0.000018797 0.000001364 0.000009909 2 9 -0.000007112 -0.000009114 -0.000014111 3 9 0.000001013 0.000039280 -0.000032024 4 8 0.000178573 0.000111796 -0.000031104 5 1 -0.000119907 -0.000017332 0.000014192 6 7 -0.000020700 0.000073215 0.000036466 7 7 -0.000023321 -0.000076706 0.000060203 8 7 -0.000001531 0.000100339 -0.000053709 9 7 -0.000006515 -0.000012141 0.000022811 10 7 -0.000002415 -0.000000199 0.000000324 11 6 0.000042084 -0.000017872 -0.000051908 12 6 0.000006297 -0.000050729 -0.000012704 13 6 -0.000011398 -0.000022151 0.000000603 14 6 -0.000016384 -0.000181681 0.000075135 15 6 -0.000015197 0.000078877 -0.000037334 16 6 -0.000002126 0.000008935 -0.000011503 17 6 0.000010801 -0.000004506 0.000016727 18 6 0.000011210 -0.000007435 0.000028930 19 6 0.000008441 -0.000017456 0.000000603 20 6 -0.000003231 -0.000007044 -0.000023882 21 6 0.000010382 -0.000008644 0.000017488 22 6 -0.000016040 -0.000002495 -0.000016432 23 6 0.000027891 0.000022635 -0.000002804 24 6 -0.000007126 0.000016039 -0.000037856 25 6 -0.000009022 0.000005070 0.000022858 26 6 -0.000001897 0.000029529 -0.000003006 27 6 0.000001122 0.000023246 -0.000018680 28 6 0.000003724 -0.000008960 -0.000019712 29 6 0.000000673 -0.000026712 0.000003843 30 6 -0.000001916 -0.000021756 0.000013716 31 6 -0.000004309 0.000007105 0.000005784 32 1 0.000002248 0.000019778 -0.000030364 33 1 -0.000002115 -0.000020899 0.000026814 34 1 -0.000001838 -0.000019287 0.000002581 35 1 -0.000021046 0.000004467 -0.000022109 36 1 0.000013012 0.000004116 0.000018180 37 1 0.000005621 -0.000026109 0.000017194 38 1 0.000008190 -0.000025601 -0.000005540 39 1 -0.000002254 -0.000014384 0.000025337 40 1 -0.000008483 0.000027964 0.000007589 41 1 0.000001120 0.000013469 -0.000024407 42 1 -0.000015422 0.000024437 0.000005765 43 1 0.000007701 -0.000012449 0.000016139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181681 RMS 0.000036351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123431 RMS 0.000022337 Search for a local minimum. Step number 6 out of a maximum of 200 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 3 4 5 6 DE= -8.90D-06 DEPred=-9.07D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 4.2426D-01 1.1769D-01 Trust test= 9.82D-01 RLast= 3.92D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00566 0.00931 0.01089 0.01161 0.01220 Eigenvalues --- 0.01386 0.01456 0.01507 0.01567 0.01723 Eigenvalues --- 0.01753 0.01753 0.01799 0.01829 0.01928 Eigenvalues --- 0.02010 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02153 0.02172 0.02173 0.02177 0.02186 Eigenvalues --- 0.02194 0.02210 0.02213 0.02224 0.02267 Eigenvalues --- 0.02284 0.02308 0.02418 0.02449 0.02476 Eigenvalues --- 0.02514 0.03207 0.04738 0.05497 0.06359 Eigenvalues --- 0.07085 0.07648 0.09312 0.12745 0.15470 Eigenvalues --- 0.15961 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16042 0.16048 Eigenvalues --- 0.17009 0.18991 0.22000 0.22075 0.22236 Eigenvalues --- 0.22964 0.23156 0.23305 0.23405 0.23623 Eigenvalues --- 0.23874 0.23926 0.24770 0.24917 0.24927 Eigenvalues --- 0.24965 0.24986 0.24996 0.24999 0.25001 Eigenvalues --- 0.25234 0.26311 0.26491 0.27696 0.31927 Eigenvalues --- 0.34181 0.34710 0.34840 0.34909 0.35031 Eigenvalues --- 0.35140 0.35161 0.35174 0.35289 0.35402 Eigenvalues --- 0.35575 0.35626 0.35701 0.36231 0.37814 Eigenvalues --- 0.39682 0.41214 0.41437 0.41664 0.42257 Eigenvalues --- 0.43210 0.44170 0.44229 0.45118 0.45170 Eigenvalues --- 0.46104 0.46370 0.46670 0.47071 0.48287 Eigenvalues --- 0.48605 0.49229 0.49895 0.51257 0.52858 Eigenvalues --- 0.53122 0.53651 0.53861 0.55313 0.56434 Eigenvalues --- 0.57539 0.61379 1.22433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.88791780D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68952 0.70862 -0.14367 -0.14846 0.13971 RFO-DIIS coefs: -0.24572 Iteration 1 RMS(Cart)= 0.00098893 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38969 0.00000 0.00002 -0.00002 0.00000 3.38969 R2 3.21366 -0.00000 -0.00003 0.00003 -0.00000 3.21366 R3 2.53851 0.00002 -0.00001 0.00003 0.00002 2.53853 R4 2.57178 0.00000 -0.00002 0.00004 0.00001 2.57179 R5 1.82562 0.00012 -0.00041 0.00057 0.00016 1.82578 R6 2.68620 -0.00010 0.00007 -0.00029 -0.00021 2.68599 R7 2.57165 -0.00002 0.00006 -0.00010 -0.00004 2.57161 R8 2.49140 0.00001 0.00004 -0.00003 0.00001 2.49141 R9 2.57354 -0.00005 0.00012 -0.00023 -0.00011 2.57344 R10 2.50293 0.00002 -0.00003 0.00007 0.00004 2.50296 R11 2.55897 0.00002 -0.00004 0.00008 0.00004 2.55902 R12 2.72108 0.00002 0.00004 0.00000 0.00004 2.72112 R13 2.53325 0.00001 -0.00004 0.00005 0.00001 2.53327 R14 2.54470 -0.00002 0.00002 -0.00005 -0.00003 2.54467 R15 2.20798 0.00000 -0.00000 0.00000 0.00000 2.20798 R16 2.04264 0.00004 -0.00024 0.00033 0.00009 2.04273 R17 2.04205 0.00003 -0.00025 0.00033 0.00008 2.04214 R18 2.92699 -0.00002 -0.00012 0.00006 -0.00007 2.92693 R19 2.05818 0.00002 -0.00017 0.00023 0.00006 2.05824 R20 2.06798 0.00002 -0.00017 0.00023 0.00005 2.06803 R21 2.95302 0.00011 -0.00016 0.00037 0.00021 2.95323 R22 2.78769 0.00003 -0.00004 0.00009 0.00005 2.78773 R23 2.63799 0.00002 -0.00002 0.00004 0.00002 2.63801 R24 2.63632 0.00004 -0.00002 0.00000 -0.00002 2.63630 R25 2.62480 -0.00001 -0.00002 0.00001 -0.00001 2.62480 R26 2.04706 0.00002 -0.00022 0.00027 0.00004 2.04710 R27 2.64324 -0.00001 -0.00001 0.00001 0.00000 2.64324 R28 2.58862 -0.00001 -0.00002 0.00002 -0.00000 2.58862 R29 2.05541 0.00003 -0.00024 0.00032 0.00008 2.05549 R30 2.57881 -0.00001 0.00002 -0.00005 -0.00003 2.57878 R31 2.61315 0.00001 -0.00003 0.00005 0.00002 2.61316 R32 2.04974 0.00001 -0.00021 0.00028 0.00007 2.04981 R33 2.63857 0.00000 -0.00001 0.00001 0.00000 2.63857 R34 2.04366 0.00003 -0.00026 0.00034 0.00008 2.04374 R35 2.76973 0.00001 -0.00005 0.00008 0.00003 2.76976 R36 2.64987 -0.00001 -0.00004 0.00003 -0.00001 2.64986 R37 2.65092 -0.00001 -0.00003 0.00002 -0.00001 2.65091 R38 2.61618 0.00000 -0.00004 0.00005 0.00001 2.61619 R39 2.05243 0.00003 -0.00023 0.00031 0.00007 2.05250 R40 2.65167 -0.00001 -0.00002 0.00001 -0.00001 2.65166 R41 2.05005 0.00003 -0.00025 0.00033 0.00008 2.05013 R42 2.65202 -0.00001 -0.00001 0.00000 -0.00001 2.65201 R43 2.69377 0.00001 -0.00001 0.00002 0.00002 2.69379 R44 2.61581 0.00001 -0.00003 0.00005 0.00001 2.61582 R45 2.05035 0.00003 -0.00025 0.00033 0.00008 2.05043 R46 2.04975 0.00003 -0.00024 0.00031 0.00007 2.04983 A1 1.54654 0.00000 0.00000 0.00002 0.00002 1.54656 A2 1.88031 -0.00001 -0.00022 0.00021 -0.00001 1.88030 A3 1.78133 0.00004 0.00010 0.00005 0.00015 1.78148 A4 1.77189 0.00004 0.00004 0.00009 0.00012 1.77201 A5 1.91474 -0.00000 0.00002 -0.00002 0.00000 1.91474 A6 2.09610 0.00001 -0.00002 0.00006 0.00005 2.09614 A7 2.26191 -0.00001 -0.00001 -0.00002 -0.00004 2.26188 A8 1.95751 0.00001 -0.00004 0.00007 0.00002 1.95753 A9 2.02592 -0.00005 -0.00009 -0.00008 -0.00017 2.02575 A10 2.14480 0.00003 0.00007 0.00003 0.00010 2.14490 A11 2.11243 0.00002 0.00002 0.00006 0.00008 2.11250 A12 1.93070 -0.00003 -0.00007 -0.00003 -0.00011 1.93059 A13 2.21695 0.00003 0.00004 0.00008 0.00012 2.21707 A14 2.13554 0.00001 0.00003 -0.00005 -0.00002 2.13552 A15 1.95055 0.00001 0.00005 -0.00009 -0.00004 1.95051 A16 1.87910 -0.00000 0.00010 -0.00013 -0.00004 1.87906 A17 1.91621 0.00001 0.00015 -0.00005 0.00010 1.91631 A18 1.92243 -0.00002 -0.00011 -0.00004 -0.00015 1.92228 A19 1.88121 -0.00001 -0.00008 0.00009 0.00002 1.88122 A20 1.91447 0.00001 -0.00010 0.00021 0.00012 1.91459 A21 1.81874 -0.00000 -0.00002 -0.00001 -0.00003 1.81870 A22 1.93516 -0.00001 0.00003 0.00010 0.00013 1.93529 A23 1.95282 0.00000 0.00004 0.00029 0.00033 1.95315 A24 1.89746 -0.00002 -0.00003 -0.00022 -0.00024 1.89721 A25 1.94923 -0.00001 -0.00008 0.00005 -0.00003 1.94921 A26 1.90862 0.00003 0.00005 -0.00021 -0.00016 1.90846 A27 2.09118 -0.00009 0.00001 0.00002 0.00002 2.09121 A28 2.10837 0.00012 0.00001 -0.00007 -0.00006 2.10831 A29 2.07637 -0.00003 -0.00001 0.00003 0.00002 2.07639 A30 2.08597 0.00002 0.00003 -0.00005 -0.00002 2.08594 A31 2.12113 -0.00001 0.00001 0.00000 0.00001 2.12114 A32 2.07340 -0.00001 -0.00003 0.00006 0.00002 2.07342 A33 2.07268 0.00001 -0.00001 0.00003 0.00002 2.07270 A34 2.08805 -0.00000 0.00003 -0.00006 -0.00002 2.08803 A35 2.12131 -0.00000 -0.00002 0.00003 0.00000 2.12131 A36 2.03890 -0.00000 0.00001 -0.00002 -0.00001 2.03889 A37 2.08294 -0.00000 -0.00000 -0.00002 -0.00003 2.08292 A38 2.15997 0.00001 -0.00000 0.00004 0.00003 2.16001 A39 2.15504 0.00002 -0.00000 0.00002 0.00001 2.15505 A40 2.07246 0.00006 -0.00001 -0.00000 -0.00001 2.07245 A41 2.12248 -0.00006 0.00002 0.00001 0.00003 2.12251 A42 2.08630 -0.00001 -0.00000 -0.00001 -0.00001 2.08629 A43 2.23441 0.00001 -0.00001 0.00017 0.00016 2.23457 A44 2.04580 0.00001 0.00006 -0.00018 -0.00012 2.04568 A45 2.00287 -0.00002 -0.00005 0.00001 -0.00004 2.00283 A46 1.96415 -0.00001 0.00002 -0.00006 -0.00004 1.96411 A47 2.18408 0.00002 0.00002 0.00005 0.00007 2.18415 A48 2.13373 -0.00001 -0.00004 0.00000 -0.00004 2.13368 A49 1.94995 -0.00001 -0.00002 -0.00001 -0.00002 1.94992 A50 2.10086 -0.00000 0.00001 -0.00002 -0.00001 2.10085 A51 2.23235 0.00001 0.00001 0.00002 0.00003 2.23238 A52 2.00648 0.00001 0.00004 -0.00003 0.00001 2.00649 A53 2.09071 0.00000 -0.00002 0.00002 0.00000 2.09071 A54 2.18597 -0.00001 -0.00002 0.00001 -0.00001 2.18595 A55 2.12439 -0.00000 -0.00001 0.00000 -0.00000 2.12438 A56 2.08491 -0.00000 0.00003 -0.00005 -0.00002 2.08488 A57 2.07389 0.00001 -0.00002 0.00004 0.00003 2.07392 A58 2.10964 -0.00000 0.00001 -0.00002 -0.00001 2.10962 A59 2.09908 -0.00000 -0.00001 0.00000 -0.00001 2.09907 A60 2.07446 0.00000 0.00000 0.00002 0.00002 2.07448 A61 2.09316 -0.00000 0.00002 -0.00003 -0.00001 2.09314 A62 2.10359 0.00001 -0.00001 0.00004 0.00003 2.10362 A63 2.08644 -0.00000 -0.00001 -0.00001 -0.00002 2.08642 A64 2.08705 0.00001 -0.00004 0.00007 0.00003 2.08708 A65 2.09605 -0.00000 0.00002 -0.00003 -0.00001 2.09604 A66 2.10009 -0.00000 0.00002 -0.00004 -0.00002 2.10007 A67 2.09528 -0.00000 0.00002 -0.00004 -0.00002 2.09526 A68 2.08534 -0.00000 -0.00001 -0.00001 -0.00002 2.08532 A69 2.10257 0.00001 -0.00001 0.00004 0.00003 2.10260 A70 2.10736 -0.00000 0.00001 -0.00002 -0.00001 2.10735 A71 2.06951 -0.00000 -0.00002 -0.00000 -0.00002 2.06948 A72 2.10632 0.00001 0.00001 0.00002 0.00003 2.10635 A73 3.13993 -0.00000 -0.00001 -0.00012 -0.00014 3.13980 A74 3.14149 0.00000 0.00000 0.00002 0.00002 3.14151 D1 -0.01216 -0.00001 -0.00014 -0.00054 -0.00068 -0.01284 D2 3.07712 -0.00002 -0.00030 -0.00064 -0.00094 3.07618 D3 0.00348 0.00001 0.00013 0.00060 0.00073 0.00422 D4 3.13684 0.00001 0.00005 0.00021 0.00026 3.13711 D5 -2.99021 0.00000 0.00013 -0.00046 -0.00033 -2.99054 D6 -0.95175 -0.00003 0.00010 -0.00067 -0.00057 -0.95232 D7 1.18415 0.00001 0.00021 -0.00066 -0.00045 1.18371 D8 0.00476 -0.00001 -0.00008 -0.00033 -0.00041 0.00436 D9 3.13673 0.00000 0.00010 -0.00003 0.00006 3.13680 D10 -0.01503 0.00001 0.00003 0.00018 0.00020 -0.01483 D11 3.12828 0.00001 0.00003 0.00009 0.00012 3.12840 D12 -0.01611 -0.00001 -0.00007 -0.00019 -0.00026 -0.01637 D13 -3.01736 -0.00001 -0.00002 -0.00031 -0.00033 -3.01769 D14 0.00707 0.00001 0.00009 0.00033 0.00042 0.00749 D15 -3.12509 -0.00000 -0.00008 0.00004 -0.00004 -3.12513 D16 0.02078 -0.00000 0.00003 0.00001 0.00003 0.02081 D17 -3.12244 0.00000 0.00002 0.00009 0.00011 -3.12233 D18 3.00465 0.00000 -0.00003 0.00015 0.00012 3.00478 D19 -0.13856 0.00001 -0.00003 0.00023 0.00020 -0.13836 D20 1.70295 0.00000 -0.00023 0.00050 0.00027 1.70322 D21 -0.41038 0.00001 -0.00018 0.00069 0.00050 -0.40987 D22 -2.49373 0.00000 -0.00020 0.00053 0.00033 -2.49341 D23 -1.26689 -0.00000 -0.00017 0.00035 0.00018 -1.26671 D24 2.90297 0.00001 -0.00013 0.00054 0.00041 2.90338 D25 0.81961 0.00000 -0.00015 0.00038 0.00024 0.81985 D26 0.01769 0.00001 0.00010 0.00032 0.00042 0.01811 D27 -3.07332 0.00001 0.00026 0.00042 0.00068 -3.07265 D28 -0.01539 0.00000 -0.00000 0.00015 0.00015 -0.01524 D29 3.13383 -0.00000 -0.00004 -0.00008 -0.00013 3.13371 D30 1.19022 0.00000 0.00051 -0.00000 0.00051 1.19073 D31 -0.87428 0.00003 0.00050 -0.00001 0.00049 -0.87379 D32 -2.98176 0.00000 0.00051 0.00036 0.00087 -2.98089 D33 -3.00498 -0.00000 0.00059 -0.00025 0.00034 -3.00464 D34 1.21371 0.00002 0.00058 -0.00026 0.00032 1.21403 D35 -0.89377 -0.00000 0.00058 0.00011 0.00069 -0.89308 D36 -0.91679 -0.00001 0.00035 0.00005 0.00040 -0.91640 D37 -2.98129 0.00002 0.00034 0.00004 0.00038 -2.98091 D38 1.19442 -0.00001 0.00035 0.00041 0.00076 1.19517 D39 -0.09946 0.00003 0.00103 -0.00006 0.00097 -0.09849 D40 -3.11053 0.00004 0.00097 0.00016 0.00113 -3.10941 D41 1.88999 0.00001 0.00100 -0.00014 0.00086 1.89085 D42 -1.12108 0.00002 0.00094 0.00008 0.00102 -1.12006 D43 -2.26087 0.00001 0.00092 -0.00035 0.00057 -2.26030 D44 1.01124 0.00002 0.00086 -0.00013 0.00073 1.01197 D45 0.22306 -0.00001 0.00019 -0.00084 -0.00064 0.22242 D46 -2.93467 -0.00002 -0.00005 -0.00062 -0.00068 -2.93535 D47 -1.80818 -0.00001 0.00024 -0.00104 -0.00079 -1.80898 D48 1.31727 -0.00001 -0.00000 -0.00082 -0.00083 1.31644 D49 2.37404 0.00000 0.00030 -0.00066 -0.00036 2.37368 D50 -0.78369 -0.00000 0.00005 -0.00045 -0.00040 -0.78409 D51 -3.03054 -0.00001 -0.00014 0.00019 0.00006 -3.03049 D52 0.03135 -0.00000 -0.00012 0.00028 0.00017 0.03152 D53 -0.01708 -0.00001 -0.00008 -0.00003 -0.00011 -0.01719 D54 3.04482 0.00000 -0.00006 0.00006 0.00000 3.04482 D55 -0.00968 0.00001 -0.00001 -0.00016 -0.00016 -0.00984 D56 3.06603 -0.00001 0.00013 -0.00018 -0.00006 3.06598 D57 -3.02185 0.00002 -0.00006 0.00006 -0.00000 -3.02185 D58 0.05387 0.00001 0.00007 0.00003 0.00010 0.05397 D59 -3.13452 0.00000 0.00001 0.00003 0.00003 -3.13448 D60 -0.04456 0.00000 0.00005 -0.00004 0.00000 -0.04455 D61 0.08458 -0.00000 -0.00001 -0.00006 -0.00007 0.08451 D62 -3.10864 -0.00001 0.00003 -0.00013 -0.00010 -3.10874 D63 -3.12666 0.00000 0.00003 0.00003 0.00007 -3.12660 D64 0.06906 -0.00000 -0.00001 0.00007 0.00005 0.06911 D65 0.06701 0.00001 -0.00001 0.00010 0.00010 0.06711 D66 -3.02046 0.00000 -0.00005 0.00013 0.00008 -3.02037 D67 -0.02932 -0.00001 -0.00000 -0.00010 -0.00010 -0.02943 D68 3.05551 -0.00000 0.00005 -0.00014 -0.00009 3.05543 D69 3.04309 -0.00001 0.00011 0.00001 0.00011 3.04320 D70 -0.03068 0.00000 -0.00003 0.00004 0.00000 -0.03068 D71 0.04162 0.00000 -0.00022 0.00048 0.00025 0.04188 D72 3.12609 -0.00000 -0.00040 0.00036 -0.00004 3.12604 D73 -3.08416 0.00001 0.00002 0.00027 0.00028 -3.08388 D74 0.00030 -0.00000 -0.00016 0.00015 -0.00001 0.00029 D75 0.00584 -0.00001 -0.00010 -0.00058 -0.00068 0.00516 D76 3.13932 -0.00001 -0.00006 -0.00032 -0.00039 3.13893 D77 -3.12675 -0.00000 -0.00002 -0.00015 -0.00017 -3.12692 D78 0.00673 0.00000 0.00003 0.00010 0.00013 0.00686 D79 -3.11724 0.00000 0.00002 0.00019 0.00021 -3.11703 D80 0.02361 0.00000 -0.00000 0.00017 0.00016 0.02377 D81 0.03283 -0.00000 -0.00002 -0.00007 -0.00010 0.03273 D82 -3.10951 -0.00000 -0.00005 -0.00010 -0.00015 -3.10965 D83 -3.14083 -0.00000 -0.00002 -0.00001 -0.00004 -3.14087 D84 0.00373 -0.00000 -0.00002 0.00001 -0.00001 0.00372 D85 0.00149 0.00000 0.00000 0.00001 0.00002 0.00151 D86 -3.13713 0.00000 0.00000 0.00004 0.00004 -3.13708 D87 3.14097 0.00000 0.00003 0.00002 0.00005 3.14102 D88 -0.00064 0.00000 0.00002 0.00002 0.00003 -0.00060 D89 -0.00134 -0.00000 -0.00000 -0.00001 -0.00001 -0.00134 D90 3.14024 -0.00000 -0.00001 -0.00001 -0.00002 3.14022 D91 -0.00060 -0.00000 -0.00000 -0.00001 -0.00001 -0.00062 D92 -3.14105 0.00000 0.00000 0.00001 0.00001 -3.14103 D93 3.13806 -0.00000 -0.00001 -0.00003 -0.00004 3.13802 D94 -0.00239 -0.00000 0.00000 -0.00002 -0.00002 -0.00240 D95 -0.00046 0.00000 0.00001 -0.00001 -0.00000 -0.00046 D96 -3.14126 0.00000 0.00001 0.00001 0.00002 -3.14124 D97 3.14000 -0.00000 -0.00000 -0.00002 -0.00002 3.13997 D98 -0.00081 -0.00000 0.00000 -0.00001 -0.00000 -0.00081 D99 0.00061 0.00000 -0.00000 0.00002 0.00001 0.00062 D100 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14099 D101 3.14141 -0.00000 -0.00001 -0.00000 -0.00001 3.14140 D102 -0.00021 -0.00000 -0.00000 -0.00001 -0.00001 -0.00021 D103 0.00030 -0.00000 0.00000 -0.00001 -0.00001 0.00029 D104 -3.14128 0.00000 0.00001 -0.00001 0.00000 -3.14127 D105 -3.14127 -0.00000 -0.00001 -0.00000 -0.00001 -3.14128 D106 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 Item Value Threshold Converged? Maximum Force 0.000123 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.005572 0.000006 NO RMS Displacement 0.000989 0.000004 NO Predicted change in Energy=-2.664796D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230108 5.346474 7.787154 2 9 0 0.047063 7.362641 1.088853 3 9 0 2.851547 10.171440 4.831360 4 8 0 2.579362 5.935730 5.060471 5 1 0 1.626883 5.775043 5.081264 6 7 0 4.897040 6.187039 1.611831 7 7 0 4.766851 8.224175 2.623464 8 7 0 4.641974 7.219878 3.534674 9 7 0 1.793658 7.723084 8.796599 10 7 0 0.018894 9.123954 16.060393 11 6 0 4.921549 7.542902 1.498179 12 6 0 4.707528 6.022226 2.906087 13 6 0 4.298985 7.522182 4.900120 14 6 0 2.784187 7.338314 5.165749 15 6 0 1.985356 8.102443 4.061095 16 6 0 1.303103 7.385537 3.076555 17 6 0 0.706740 8.066983 2.023342 18 6 0 0.727058 9.463682 1.950529 19 6 0 1.431764 10.123067 2.922669 20 6 0 2.068855 9.490609 3.950448 21 6 0 2.397197 7.852976 6.492999 22 6 0 2.119847 7.130700 7.639125 23 6 0 1.844253 5.500865 9.436183 24 6 0 1.649061 6.835100 9.798523 25 6 0 1.302036 7.304371 11.143000 26 6 0 1.170028 6.418398 12.221849 27 6 0 0.840720 6.880725 13.484565 28 6 0 0.635371 8.252576 13.696284 29 6 0 0.766687 9.146561 12.622490 30 6 0 1.096090 8.674310 11.363693 31 6 0 0.296586 8.732530 14.995092 32 1 0 5.066354 8.050414 0.554808 33 1 0 4.613351 5.085074 3.435886 34 1 0 1.287707 6.302373 3.072664 35 1 0 0.153817 9.965334 1.174084 36 1 0 2.329818 8.929560 6.607151 37 1 0 1.768364 4.623824 10.064419 38 1 0 1.328398 5.353502 12.078283 39 1 0 0.740535 6.190345 14.315414 40 1 0 0.608086 10.207086 12.788161 41 1 0 1.200530 9.356115 10.526523 42 1 0 4.591179 8.553419 5.093695 43 1 0 4.840480 6.852433 5.575275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.327882 0.000000 3 F 5.692381 5.455350 0.000000 4 O 2.811406 4.921622 4.250625 0.000000 5 H 2.805243 4.577734 4.570619 0.966161 0.000000 6 N 6.778915 5.017751 5.515873 4.162680 4.785460 7 N 6.432723 5.037229 3.512127 3.995134 4.679575 8 N 5.235487 5.207267 3.687647 2.869052 3.683783 9 N 2.618729 7.911376 4.778776 4.215521 4.198379 10 N 9.359771 15.074815 11.628084 11.735376 11.590604 11 C 7.184661 4.894962 4.722734 4.556179 5.178672 12 C 5.515348 5.178705 4.936326 3.029512 3.779268 13 C 4.165204 5.712272 3.019664 2.345133 3.197724 14 C 3.338592 4.910552 2.853586 1.421366 1.946871 15 C 4.640990 3.624708 2.371570 2.458911 2.566328 16 C 5.216019 2.351409 3.638444 2.768880 2.591791 17 C 6.553117 1.343332 4.112652 4.156093 3.930718 18 C 7.299092 2.370496 3.648775 5.054623 4.921102 19 C 6.864139 3.591690 2.379333 4.839522 4.858283 20 C 5.649794 4.099344 1.360935 3.758981 3.908902 21 C 2.825829 5.913405 2.888382 2.400241 2.627581 22 C 1.793748 6.874322 4.202978 2.878987 2.936575 23 C 1.700593 8.739224 6.635759 4.458290 4.368952 24 C 2.568896 8.871474 6.103265 4.911564 4.834950 25 C 3.994544 10.132336 7.103370 6.364110 6.260113 26 C 4.683941 11.229258 8.457668 7.314678 7.184049 27 C 6.061750 12.430439 9.473657 8.653395 8.512111 28 C 6.775428 12.652486 9.337042 9.150090 9.018860 29 C 6.321609 11.692948 8.130112 8.413047 8.305249 30 C 5.015189 10.411209 6.927799 7.030685 6.939481 31 C 8.195014 13.975778 10.578267 10.570235 10.430743 32 H 8.225717 5.094264 5.262416 5.563993 6.123405 33 H 4.968069 5.616659 5.560793 2.738614 3.478838 34 H 4.901865 2.568827 4.528607 2.398786 2.104184 35 H 8.329319 2.606276 4.549275 6.101228 5.915617 36 H 3.773706 6.173963 2.228878 3.378981 3.573993 37 H 2.433386 9.540691 7.702872 5.236250 5.116362 38 H 4.384851 11.244823 8.834613 7.152173 7.016057 39 H 6.749009 13.296507 10.500131 9.439284 9.285882 40 H 7.160068 12.053192 8.267108 9.046967 8.948587 41 H 4.964010 9.714631 5.985440 6.593780 6.531209 42 H 4.807689 6.172982 2.390215 3.301637 4.062828 43 H 3.738230 6.585221 3.940186 2.493596 3.425203 6 7 8 9 10 6 N 0.000000 7 N 2.278216 0.000000 8 N 2.197530 1.361804 0.000000 9 N 7.975669 6.870121 6.004496 0.000000 10 N 15.530058 14.279487 13.486735 7.607557 0.000000 11 C 1.360838 1.324511 2.080822 7.942487 15.446483 12 C 1.318399 2.220804 1.354174 6.788349 14.305236 13 C 3.599044 2.427931 1.439955 4.636764 12.059708 14 C 4.291842 3.343489 2.475036 3.783156 11.381065 15 C 4.259762 3.133420 2.848449 4.754541 12.202197 16 C 4.061797 3.592514 3.374222 5.750955 13.162497 17 C 4.611089 4.107233 4.299741 6.868527 14.093585 18 C 5.314118 4.278919 4.782336 7.143948 14.131708 19 C 5.405437 3.849432 4.371328 6.355623 13.251197 20 C 4.937745 3.262503 3.456881 5.165759 12.287699 21 C 5.731523 4.552620 3.767164 2.384891 9.940158 22 C 6.703101 5.775740 4.818256 1.340546 8.905325 23 C 8.426792 7.897540 6.753522 2.312981 7.767810 24 C 8.831267 7.945541 6.952797 1.346579 6.863477 25 C 10.247715 9.243023 8.309570 2.433641 5.397971 26 C 11.247960 10.408023 9.389557 3.717990 4.835242 27 C 12.565696 11.626817 10.656682 4.857436 3.513171 28 C 12.979301 11.818514 10.971675 5.062500 2.593907 29 C 12.126549 10.808915 10.065702 4.209323 3.518363 30 C 10.757906 9.490454 8.716777 2.825138 4.839579 31 C 14.378991 13.164303 12.349563 6.456123 1.168414 32 H 2.148984 2.097435 3.122418 8.873827 16.341742 33 H 2.149879 3.246159 2.137280 6.606589 14.028534 34 H 3.895462 3.999943 3.508044 5.919277 13.351116 35 H 6.079910 5.139302 5.766582 8.112922 14.910678 36 H 6.250221 4.722972 4.208229 2.556704 9.733548 37 H 9.147595 8.793251 7.591752 3.348644 7.698280 38 H 11.089482 10.462185 9.351813 4.074412 5.638112 39 H 13.366284 12.531934 11.511104 5.823716 3.488808 40 H 12.627995 11.160122 10.527235 4.848548 3.496831 41 H 10.157704 8.744042 8.080408 2.451781 5.663381 42 H 4.220980 2.498260 2.052184 4.714560 11.895367 43 H 4.019307 3.255807 2.082900 4.518638 11.762024 11 12 13 14 15 11 C 0.000000 12 C 2.083378 0.000000 13 C 3.458499 2.528427 0.000000 14 C 4.249851 3.246136 1.548864 0.000000 15 C 3.937366 3.615463 2.528546 1.562781 0.000000 16 C 3.950846 3.671210 3.509896 2.561360 1.395974 17 C 4.279611 4.578927 4.634316 3.836856 2.405941 18 C 4.635489 5.347976 5.022765 4.368821 2.809051 19 C 4.567824 5.248600 4.346938 3.822996 2.384407 20 C 4.236159 4.481402 3.122508 2.573136 1.395069 21 C 5.605062 4.642759 2.502696 1.475206 2.479114 22 C 6.762445 5.506946 3.521939 2.569444 3.710077 23 C 8.755088 7.149288 5.539613 4.743027 5.973248 24 C 8.950188 7.584237 5.611465 4.796283 5.885349 25 C 10.304385 9.004888 6.928398 6.158365 7.159415 26 C 11.416457 9.972676 8.038434 7.296595 8.372494 27 C 12.679317 11.295725 9.277056 8.555066 9.571027 28 C 12.948696 11.746713 9.556571 8.844395 9.730460 29 C 11.982692 10.940758 8.645851 7.933666 8.710501 30 C 10.641550 9.571161 7.305047 6.561179 7.378737 31 C 14.316849 13.150901 10.926693 10.234647 11.081572 32 H 1.080966 3.125831 4.444054 5.193857 4.667902 33 H 3.144934 1.080653 2.860473 3.378662 4.049909 34 H 4.150027 3.435318 3.727643 2.773739 2.168862 35 H 5.357657 6.267713 6.085619 5.454674 3.893550 36 H 5.894190 5.272947 2.961805 2.194574 2.699106 37 H 9.583531 7.863583 6.440071 5.691865 6.941742 38 H 11.386079 9.797698 8.065581 7.337706 8.500798 39 H 13.549605 12.080481 10.153035 9.445143 10.505082 40 H 12.376087 11.487988 9.113322 8.430091 9.082294 41 H 9.932004 9.026898 6.679832 5.942844 6.632451 42 H 3.749403 3.347551 1.089173 2.178736 2.839006 43 H 4.135943 2.798478 1.094356 2.152239 3.465112 16 17 18 19 20 16 C 0.000000 17 C 1.388984 0.000000 18 C 2.432786 1.398743 0.000000 19 C 2.744869 2.358375 1.369838 0.000000 20 C 2.404453 2.756049 2.408489 1.364631 0.000000 21 C 3.617683 4.783438 5.100762 4.339658 3.042075 22 C 4.642096 5.866048 6.304188 5.627848 4.379282 23 C 6.655051 7.926482 8.543246 7.997547 6.786884 24 C 6.753334 7.928363 8.327697 7.624652 6.436454 25 C 8.066853 9.170830 9.460166 8.691129 7.556485 26 C 9.197253 10.341277 10.722405 10.013382 8.869185 27 C 10.430498 11.523228 11.820261 11.064165 9.960883 28 C 10.675967 11.674636 11.808384 10.963747 9.928189 29 C 9.721822 10.654155 10.676745 9.771510 8.776009 30 C 8.389305 9.368169 9.453409 8.571024 7.521225 31 C 12.036569 12.995287 13.072127 12.205147 11.211592 32 H 4.578573 4.600337 4.772301 4.807588 4.752845 33 H 4.047096 5.113577 6.040013 5.980574 5.113509 34 H 1.083280 2.133646 3.401086 3.826350 3.397874 35 H 3.405233 2.151906 1.087717 2.171539 3.406014 36 H 3.987889 4.938595 4.953609 3.975722 2.727810 37 H 7.528198 8.811431 9.504933 9.019954 7.820265 38 H 9.228267 10.433181 10.946533 10.323986 9.150171 39 H 11.316223 12.434546 12.790828 12.072230 10.958499 40 H 10.137035 10.975933 10.863750 9.900173 8.986232 41 H 7.706862 8.614510 8.589727 7.645932 6.634519 42 H 4.030415 4.975194 5.063546 4.142348 2.923603 43 H 4.363580 5.583830 6.072696 5.417814 4.157155 21 22 23 24 25 21 C 0.000000 22 C 1.382827 0.000000 23 C 3.807953 2.441666 0.000000 24 C 3.538682 2.229803 1.396271 0.000000 25 C 4.808623 3.602238 2.541624 1.465694 0.000000 26 C 6.031888 4.734014 3.009381 2.505119 1.402244 27 C 7.228408 5.988975 4.393231 3.773910 2.423884 28 C 7.426373 6.336517 5.213614 4.269584 2.804067 29 C 6.473221 5.543344 4.960322 3.754494 2.422634 30 C 5.107947 4.159713 3.787584 2.477545 1.402802 31 C 8.801805 7.745992 6.613653 5.695065 4.229561 32 H 6.513486 7.727569 9.785753 9.929812 11.262171 33 H 4.681727 5.298053 6.621507 7.234139 8.676964 34 H 3.915869 4.714992 6.437898 6.756593 8.132314 35 H 6.147005 7.327836 9.542083 9.295971 10.381639 36 H 1.084714 2.084456 4.471593 3.877506 4.926612 37 H 4.855708 3.505713 1.081500 2.230398 2.926795 38 H 6.211690 4.846746 2.696018 2.737748 2.163640 39 H 8.166948 6.881831 5.049799 4.652250 3.408892 40 H 6.954985 6.185640 5.908670 4.625133 3.407914 41 H 4.467746 3.759612 4.057853 2.662082 2.144762 42 H 2.694852 3.822411 5.976696 5.808966 6.998048 43 H 2.795163 3.426186 5.070574 5.293513 6.612443 26 27 28 29 30 26 C 0.000000 27 C 1.384428 0.000000 28 C 2.413302 1.403200 0.000000 29 C 2.786767 2.425421 1.403384 0.000000 30 C 2.414754 2.789312 2.414768 1.384232 0.000000 31 C 3.716045 2.450910 1.425494 2.453907 3.718825 32 H 12.408250 13.652940 13.869855 12.857591 11.531880 33 H 9.530339 10.882695 11.451339 10.755752 9.386366 34 H 9.150677 10.437527 10.820819 9.977978 8.625773 35 H 11.647598 12.709626 12.647961 11.493998 10.314201 36 H 6.259064 7.328981 7.320196 6.218905 4.920562 37 H 2.869321 4.201371 5.257562 5.291714 4.306565 38 H 1.086138 2.132573 3.391584 3.872851 3.404757 39 H 2.149299 1.084883 2.155731 3.406741 3.874165 40 H 3.871775 3.406432 2.155352 1.085041 2.148641 41 H 3.391938 3.873891 3.403614 2.150631 1.084721 42 H 8.189820 9.341870 9.473303 8.465301 7.179355 43 H 7.605100 8.863168 9.251710 8.457072 7.130602 31 32 33 34 35 31 C 0.000000 32 H 15.222937 0.000000 33 H 12.866766 4.159215 0.000000 34 H 12.207878 4.865534 3.560008 0.000000 35 H 13.876616 5.308809 6.987141 4.278738 0.000000 36 H 8.633100 6.700178 5.481927 4.525561 5.943570 37 H 6.584765 10.632543 7.228012 7.206469 10.496502 38 H 4.581511 12.411130 9.249541 9.055561 11.897487 39 H 2.668662 14.543963 11.601054 11.256614 13.685369 40 H 2.672432 13.197815 11.390444 10.492833 11.625471 41 H 4.601531 10.774254 8.953562 8.055616 9.430529 42 H 10.794132 4.591329 3.844248 4.479364 6.086628 43 H 10.626133 5.166359 2.784265 4.380390 7.143210 36 37 38 39 40 36 H 0.000000 37 H 5.550433 0.000000 38 H 6.612437 2.186698 0.000000 39 H 8.333453 4.645576 2.459805 0.000000 40 H 6.542272 6.319638 4.957827 4.299331 0.000000 41 H 4.101063 4.788586 4.294790 4.958769 2.488001 42 H 2.746959 6.936721 8.346836 10.268967 8.820683 43 H 3.417989 5.878521 7.541262 9.676670 9.010693 41 42 43 41 H 0.000000 42 H 6.454180 0.000000 43 H 6.635700 1.785336 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): 0.3467139 0.0570324 0.0542677 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 2810.7941316231 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7906934765 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.001061 0.000256 -0.000076 Rot= 1.000000 -0.000002 0.000001 0.000035 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. SCF Done: E(RM06L) = -1754.59598519 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0064 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 0.000044628 0.000006552 -0.000000611 2 9 -0.000003056 -0.000007655 -0.000005970 3 9 -0.000014391 0.000042534 -0.000034888 4 8 0.000037370 0.000070705 -0.000000124 5 1 -0.000036747 -0.000012630 0.000008599 6 7 0.000025730 0.000016862 0.000013685 7 7 0.000035594 -0.000016628 0.000048623 8 7 -0.000003971 0.000056230 -0.000046307 9 7 -0.000001342 -0.000001891 0.000009272 10 7 -0.000003070 0.000004455 -0.000002481 11 6 -0.000034327 -0.000027470 -0.000011285 12 6 -0.000000333 -0.000028867 -0.000020248 13 6 0.000005849 0.000014465 0.000009243 14 6 0.000013642 -0.000111483 0.000067104 15 6 -0.000024800 0.000049873 -0.000036836 16 6 0.000000390 0.000000544 0.000007339 17 6 0.000003379 -0.000008352 0.000004176 18 6 0.000005945 0.000004426 0.000011487 19 6 -0.000001313 -0.000017965 -0.000008639 20 6 -0.000007537 0.000001037 0.000001334 21 6 -0.000001047 -0.000013592 -0.000005428 22 6 -0.000030365 0.000002860 -0.000011601 23 6 -0.000035968 -0.000002650 -0.000000121 24 6 0.000026871 0.000007028 -0.000015473 25 6 0.000000500 0.000001560 0.000010913 26 6 -0.000000162 0.000005737 -0.000000812 27 6 0.000001074 0.000002268 -0.000001499 28 6 0.000000348 0.000002994 -0.000008231 29 6 -0.000003057 -0.000002636 -0.000000800 30 6 -0.000002498 -0.000001701 -0.000000710 31 6 -0.000002059 -0.000005832 0.000006228 32 1 -0.000001319 0.000001637 0.000003218 33 1 0.000001152 0.000004469 0.000002767 34 1 -0.000000596 -0.000002572 -0.000000962 35 1 -0.000005605 -0.000006080 -0.000001339 36 1 0.000009390 -0.000018086 0.000012474 37 1 0.000001322 -0.000002146 -0.000002884 38 1 0.000002327 -0.000000367 -0.000000388 39 1 0.000000531 0.000001799 0.000002134 40 1 -0.000003866 0.000000792 0.000000648 41 1 -0.000001569 -0.000001023 -0.000002376 42 1 0.000000901 -0.000011442 0.000002589 43 1 0.000002053 0.000002245 -0.000001820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111483 RMS 0.000020589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140863 RMS 0.000019745 Search for a local minimum. Step number 7 out of a maximum of 200 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 3 4 5 6 7 DE= -1.78D-07 DEPred=-2.66D-07 R= 6.70D-01 Trust test= 6.70D-01 RLast= 4.06D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00571 0.00780 0.01056 0.01155 0.01220 Eigenvalues --- 0.01367 0.01505 0.01560 0.01693 0.01730 Eigenvalues --- 0.01753 0.01794 0.01809 0.01829 0.01959 Eigenvalues --- 0.02009 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02150 0.02168 0.02172 0.02173 0.02193 Eigenvalues --- 0.02209 0.02213 0.02218 0.02244 0.02268 Eigenvalues --- 0.02285 0.02328 0.02445 0.02462 0.02476 Eigenvalues --- 0.02774 0.03522 0.04893 0.05483 0.06351 Eigenvalues --- 0.07147 0.08170 0.09352 0.12748 0.15377 Eigenvalues --- 0.15955 0.15980 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16039 0.16067 Eigenvalues --- 0.17005 0.19201 0.21992 0.22001 0.22427 Eigenvalues --- 0.22524 0.22965 0.23284 0.23391 0.23625 Eigenvalues --- 0.23909 0.23999 0.24826 0.24896 0.24937 Eigenvalues --- 0.24982 0.24989 0.24998 0.25002 0.25035 Eigenvalues --- 0.25513 0.26341 0.26667 0.28310 0.33579 Eigenvalues --- 0.34191 0.34617 0.34832 0.34910 0.35027 Eigenvalues --- 0.35140 0.35171 0.35266 0.35373 0.35509 Eigenvalues --- 0.35569 0.35640 0.36180 0.36309 0.36971 Eigenvalues --- 0.39744 0.39882 0.41434 0.41663 0.42258 Eigenvalues --- 0.43196 0.44183 0.44259 0.45118 0.45175 Eigenvalues --- 0.46126 0.46408 0.46669 0.47193 0.48299 Eigenvalues --- 0.48863 0.49103 0.49883 0.51254 0.52172 Eigenvalues --- 0.52921 0.53180 0.53656 0.55263 0.56418 Eigenvalues --- 0.57235 0.61530 1.22433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.32254832D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08234 0.37216 0.36846 -0.19509 -0.17327 RFO-DIIS coefs: -0.26714 -0.18746 Iteration 1 RMS(Cart)= 0.00089028 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38969 -0.00001 -0.00003 0.00001 -0.00002 3.38968 R2 3.21366 -0.00000 0.00003 -0.00003 -0.00000 3.21365 R3 2.53853 0.00001 0.00000 0.00001 0.00002 2.53855 R4 2.57179 -0.00001 0.00005 -0.00003 0.00002 2.57182 R5 1.82578 0.00004 0.00008 -0.00002 0.00006 1.82584 R6 2.68599 -0.00006 -0.00023 -0.00005 -0.00028 2.68571 R7 2.57161 -0.00002 -0.00006 0.00001 -0.00005 2.57156 R8 2.49141 -0.00001 -0.00003 0.00002 -0.00001 2.49140 R9 2.57344 -0.00005 -0.00026 0.00010 -0.00016 2.57327 R10 2.50296 0.00001 0.00010 -0.00005 0.00005 2.50301 R11 2.55902 0.00002 0.00010 -0.00003 0.00007 2.55909 R12 2.72112 0.00002 -0.00004 0.00010 0.00006 2.72118 R13 2.53327 -0.00000 0.00005 -0.00005 0.00001 2.53327 R14 2.54467 -0.00001 -0.00005 0.00001 -0.00004 2.54463 R15 2.20798 -0.00000 0.00000 -0.00000 -0.00000 2.20798 R16 2.04273 -0.00000 0.00012 -0.00011 0.00002 2.04275 R17 2.04214 -0.00000 0.00013 -0.00011 0.00002 2.04215 R18 2.92693 0.00002 0.00018 -0.00018 0.00000 2.92693 R19 2.05824 -0.00001 0.00007 -0.00006 0.00001 2.05825 R20 2.06803 -0.00000 0.00006 -0.00005 0.00001 2.06804 R21 2.95323 0.00010 0.00028 0.00001 0.00028 2.95351 R22 2.78773 -0.00002 0.00004 -0.00009 -0.00005 2.78769 R23 2.63801 0.00001 0.00002 -0.00002 -0.00001 2.63800 R24 2.63630 0.00005 0.00004 -0.00006 -0.00002 2.63628 R25 2.62480 -0.00001 0.00002 -0.00003 -0.00001 2.62479 R26 2.04710 0.00000 0.00011 -0.00010 0.00001 2.04711 R27 2.64324 -0.00001 0.00002 -0.00002 0.00000 2.64324 R28 2.58862 -0.00002 0.00003 -0.00004 -0.00001 2.58861 R29 2.05549 0.00000 0.00011 -0.00009 0.00002 2.05551 R30 2.57878 -0.00000 -0.00004 0.00000 -0.00003 2.57875 R31 2.61316 -0.00002 0.00001 -0.00004 -0.00003 2.61313 R32 2.04981 -0.00002 0.00010 -0.00008 0.00002 2.04983 R33 2.63857 0.00000 0.00003 -0.00002 0.00001 2.63858 R34 2.04374 0.00000 0.00014 -0.00013 0.00002 2.04376 R35 2.76976 0.00000 0.00007 -0.00004 0.00003 2.76980 R36 2.64986 -0.00000 0.00004 -0.00005 -0.00001 2.64984 R37 2.65091 -0.00000 0.00003 -0.00004 -0.00001 2.65090 R38 2.61619 -0.00000 0.00004 -0.00004 0.00000 2.61619 R39 2.05250 0.00000 0.00012 -0.00010 0.00002 2.05252 R40 2.65166 -0.00000 0.00002 -0.00003 -0.00001 2.65165 R41 2.05013 0.00000 0.00014 -0.00012 0.00002 2.05015 R42 2.65201 -0.00000 0.00001 -0.00003 -0.00001 2.65200 R43 2.69379 0.00000 0.00002 0.00000 0.00002 2.69381 R44 2.61582 0.00000 0.00003 -0.00003 0.00001 2.61583 R45 2.05043 0.00000 0.00014 -0.00012 0.00002 2.05045 R46 2.04983 0.00000 0.00014 -0.00012 0.00002 2.04985 A1 1.54656 -0.00000 0.00003 -0.00002 0.00001 1.54657 A2 1.88030 0.00001 0.00043 -0.00038 0.00005 1.88035 A3 1.78148 -0.00000 -0.00009 0.00018 0.00009 1.78157 A4 1.77201 -0.00000 -0.00003 0.00008 0.00005 1.77206 A5 1.91474 0.00001 0.00002 0.00002 0.00004 1.91478 A6 2.09614 0.00000 0.00001 0.00003 0.00004 2.09618 A7 2.26188 -0.00001 -0.00001 -0.00003 -0.00004 2.26184 A8 1.95753 -0.00001 0.00005 -0.00007 -0.00001 1.95752 A9 2.02575 0.00001 0.00007 -0.00015 -0.00008 2.02567 A10 2.14490 -0.00000 -0.00003 0.00010 0.00006 2.14496 A11 2.11250 -0.00001 -0.00003 0.00005 0.00002 2.11252 A12 1.93059 -0.00001 0.00003 -0.00012 -0.00009 1.93050 A13 2.21707 0.00001 0.00009 0.00003 0.00012 2.21719 A14 2.13552 -0.00000 -0.00012 0.00009 -0.00003 2.13549 A15 1.95051 0.00002 -0.00010 0.00010 -0.00000 1.95051 A16 1.87906 -0.00001 -0.00008 0.00006 -0.00002 1.87904 A17 1.91631 -0.00001 -0.00006 0.00009 0.00003 1.91634 A18 1.92228 0.00000 -0.00002 -0.00008 -0.00010 1.92218 A19 1.88122 -0.00001 0.00005 -0.00006 -0.00001 1.88121 A20 1.91459 0.00000 0.00022 -0.00011 0.00011 1.91469 A21 1.81870 0.00000 0.00010 -0.00002 0.00008 1.81878 A22 1.93529 -0.00002 -0.00011 0.00014 0.00003 1.93532 A23 1.95315 -0.00002 -0.00002 0.00018 0.00017 1.95331 A24 1.89721 0.00002 0.00002 -0.00016 -0.00013 1.89708 A25 1.94921 -0.00000 0.00009 -0.00001 0.00008 1.94929 A26 1.90846 0.00002 -0.00008 -0.00013 -0.00021 1.90824 A27 2.09121 -0.00011 -0.00008 0.00000 -0.00008 2.09113 A28 2.10831 0.00014 0.00001 0.00001 0.00002 2.10833 A29 2.07639 -0.00003 0.00005 0.00000 0.00005 2.07644 A30 2.08594 0.00003 -0.00008 0.00005 -0.00003 2.08592 A31 2.12114 -0.00001 -0.00006 0.00004 -0.00002 2.12112 A32 2.07342 -0.00002 0.00015 -0.00010 0.00005 2.07347 A33 2.07270 0.00000 -0.00001 0.00003 0.00002 2.07271 A34 2.08803 0.00000 -0.00006 0.00005 -0.00001 2.08802 A35 2.12131 -0.00000 0.00007 -0.00008 -0.00001 2.12130 A36 2.03889 -0.00000 -0.00005 0.00005 0.00000 2.03889 A37 2.08292 -0.00000 -0.00001 -0.00003 -0.00004 2.08288 A38 2.16001 0.00000 0.00006 -0.00002 0.00003 2.16004 A39 2.15505 0.00003 0.00003 -0.00000 0.00002 2.15507 A40 2.07245 0.00008 0.00004 -0.00001 0.00003 2.07248 A41 2.12251 -0.00006 -0.00003 0.00005 0.00002 2.12253 A42 2.08629 -0.00002 -0.00002 -0.00002 -0.00004 2.08625 A43 2.23457 -0.00005 -0.00001 -0.00001 -0.00003 2.23454 A44 2.04568 0.00004 -0.00010 0.00005 -0.00005 2.04563 A45 2.00283 0.00001 0.00011 -0.00003 0.00008 2.00292 A46 1.96411 0.00001 -0.00004 0.00005 0.00001 1.96412 A47 2.18415 -0.00003 0.00000 -0.00007 -0.00007 2.18409 A48 2.13368 0.00003 0.00005 -0.00001 0.00004 2.13373 A49 1.94992 -0.00000 -0.00001 -0.00001 -0.00002 1.94990 A50 2.10085 -0.00000 0.00001 -0.00003 -0.00002 2.10083 A51 2.23238 0.00001 0.00001 0.00004 0.00005 2.23243 A52 2.00649 0.00001 -0.00002 0.00005 0.00003 2.00652 A53 2.09071 0.00000 0.00003 -0.00003 -0.00001 2.09071 A54 2.18595 -0.00001 -0.00001 -0.00001 -0.00002 2.18593 A55 2.12438 -0.00000 -0.00003 0.00003 -0.00000 2.12438 A56 2.08488 -0.00000 -0.00004 0.00002 -0.00002 2.08486 A57 2.07392 0.00000 0.00007 -0.00005 0.00003 2.07395 A58 2.10962 0.00000 -0.00004 0.00003 -0.00001 2.10961 A59 2.09907 -0.00000 -0.00001 -0.00001 -0.00001 2.09906 A60 2.07448 0.00000 0.00005 -0.00002 0.00003 2.07451 A61 2.09314 -0.00000 -0.00005 0.00003 -0.00001 2.09313 A62 2.10362 0.00000 0.00005 -0.00001 0.00003 2.10365 A63 2.08642 -0.00000 -0.00000 -0.00002 -0.00002 2.08640 A64 2.08708 0.00000 0.00009 -0.00006 0.00003 2.08710 A65 2.09604 -0.00000 -0.00004 0.00003 -0.00002 2.09603 A66 2.10007 0.00000 -0.00005 0.00004 -0.00001 2.10006 A67 2.09526 -0.00000 -0.00004 0.00003 -0.00001 2.09525 A68 2.08532 -0.00000 0.00000 -0.00002 -0.00002 2.08530 A69 2.10260 0.00000 0.00004 -0.00001 0.00003 2.10263 A70 2.10735 -0.00000 -0.00004 0.00002 -0.00001 2.10733 A71 2.06948 -0.00000 -0.00001 -0.00002 -0.00003 2.06946 A72 2.10635 0.00000 0.00005 -0.00001 0.00004 2.10639 A73 3.13980 0.00001 0.00001 0.00035 0.00036 3.14015 A74 3.14151 -0.00000 -0.00000 -0.00002 -0.00003 3.14149 D1 -0.01284 0.00002 0.00020 0.00051 0.00071 -0.01213 D2 3.07618 0.00001 0.00042 -0.00002 0.00040 3.07658 D3 0.00422 -0.00002 -0.00019 -0.00053 -0.00072 0.00349 D4 3.13711 -0.00001 -0.00007 -0.00013 -0.00020 3.13690 D5 -2.99054 -0.00001 -0.00038 -0.00004 -0.00041 -2.99096 D6 -0.95232 -0.00000 -0.00034 -0.00017 -0.00051 -0.95283 D7 1.18371 -0.00000 -0.00054 -0.00011 -0.00065 1.18305 D8 0.00436 0.00002 0.00008 0.00029 0.00037 0.00472 D9 3.13680 0.00000 -0.00011 0.00012 0.00001 3.13681 D10 -0.01483 -0.00001 -0.00002 -0.00013 -0.00014 -0.01497 D11 3.12840 -0.00001 -0.00009 -0.00006 -0.00014 3.12826 D12 -0.01637 0.00001 0.00008 0.00021 0.00030 -0.01607 D13 -3.01769 0.00001 -0.00005 0.00009 0.00004 -3.01765 D14 0.00749 -0.00002 -0.00010 -0.00032 -0.00042 0.00707 D15 -3.12513 -0.00000 0.00008 -0.00016 -0.00007 -3.12520 D16 0.02081 -0.00000 -0.00004 -0.00006 -0.00010 0.02071 D17 -3.12233 -0.00000 0.00002 -0.00012 -0.00010 -3.12243 D18 3.00478 0.00000 0.00011 0.00009 0.00020 3.00498 D19 -0.13836 0.00000 0.00017 0.00003 0.00020 -0.13816 D20 1.70322 0.00001 0.00049 0.00011 0.00060 1.70382 D21 -0.40987 0.00000 0.00062 0.00011 0.00073 -0.40914 D22 -2.49341 0.00001 0.00044 0.00016 0.00060 -2.49280 D23 -1.26671 0.00001 0.00032 -0.00005 0.00027 -1.26644 D24 2.90338 -0.00001 0.00046 -0.00005 0.00041 2.90379 D25 0.81985 0.00000 0.00028 0.00000 0.00028 0.82013 D26 0.01811 -0.00001 -0.00015 -0.00034 -0.00049 0.01763 D27 -3.07265 -0.00000 -0.00037 0.00018 -0.00019 -3.07283 D28 -0.01524 -0.00000 0.00000 -0.00008 -0.00007 -0.01532 D29 3.13371 0.00000 0.00005 0.00007 0.00012 3.13382 D30 1.19073 -0.00000 -0.00019 -0.00002 -0.00021 1.19052 D31 -0.87379 0.00001 -0.00013 -0.00009 -0.00022 -0.87401 D32 -2.98089 -0.00002 -0.00010 0.00019 0.00009 -2.98080 D33 -3.00464 0.00001 -0.00037 0.00006 -0.00030 -3.00495 D34 1.21403 0.00002 -0.00031 -0.00001 -0.00031 1.21371 D35 -0.89308 -0.00001 -0.00028 0.00027 -0.00001 -0.89308 D36 -0.91640 0.00000 -0.00008 -0.00015 -0.00024 -0.91663 D37 -2.98091 0.00002 -0.00003 -0.00022 -0.00025 -2.98116 D38 1.19517 -0.00002 0.00001 0.00005 0.00006 1.19523 D39 -0.09849 0.00000 0.00030 0.00005 0.00035 -0.09815 D40 -3.10941 -0.00000 0.00047 -0.00010 0.00037 -3.10904 D41 1.89085 0.00000 0.00038 0.00000 0.00038 1.89123 D42 -1.12006 0.00000 0.00055 -0.00015 0.00040 -1.11966 D43 -2.26030 0.00002 0.00045 -0.00019 0.00026 -2.26003 D44 1.01197 0.00002 0.00062 -0.00034 0.00029 1.01226 D45 0.22242 0.00000 -0.00047 -0.00035 -0.00082 0.22160 D46 -2.93535 0.00000 -0.00012 -0.00042 -0.00054 -2.93589 D47 -1.80898 0.00001 -0.00064 -0.00043 -0.00108 -1.81006 D48 1.31644 0.00001 -0.00029 -0.00051 -0.00080 1.31564 D49 2.37368 -0.00003 -0.00068 -0.00014 -0.00082 2.37286 D50 -0.78409 -0.00002 -0.00033 -0.00022 -0.00054 -0.78463 D51 -3.03049 -0.00001 0.00022 -0.00014 0.00008 -3.03041 D52 0.03152 -0.00001 0.00037 -0.00020 0.00017 0.03169 D53 -0.01719 0.00000 0.00004 0.00001 0.00006 -0.01713 D54 3.04482 0.00000 0.00019 -0.00005 0.00015 3.04497 D55 -0.00984 0.00000 0.00005 -0.00019 -0.00014 -0.00999 D56 3.06598 -0.00001 -0.00022 0.00014 -0.00008 3.06590 D57 -3.02185 0.00001 0.00023 -0.00035 -0.00011 -3.02196 D58 0.05397 -0.00000 -0.00004 -0.00001 -0.00005 0.05392 D59 -3.13448 0.00000 0.00002 -0.00004 -0.00002 -3.13450 D60 -0.04455 -0.00000 -0.00004 -0.00002 -0.00006 -0.04461 D61 0.08451 -0.00000 -0.00011 0.00001 -0.00010 0.08441 D62 -3.10874 -0.00001 -0.00018 0.00004 -0.00014 -3.10889 D63 -3.12660 -0.00000 -0.00003 0.00004 0.00000 -3.12659 D64 0.06911 -0.00000 0.00003 0.00005 0.00008 0.06919 D65 0.06711 0.00000 0.00003 0.00001 0.00005 0.06715 D66 -3.02037 0.00000 0.00009 0.00003 0.00012 -3.02025 D67 -0.02943 -0.00000 -0.00003 -0.00001 -0.00004 -0.02946 D68 3.05543 -0.00000 -0.00009 -0.00003 -0.00012 3.05531 D69 3.04320 -0.00000 -0.00025 0.00035 0.00010 3.04330 D70 -0.03068 0.00000 0.00003 0.00000 0.00004 -0.03064 D71 0.04188 0.00001 0.00034 0.00037 0.00071 0.04258 D72 3.12604 0.00000 0.00058 -0.00021 0.00037 3.12642 D73 -3.08388 0.00001 -0.00000 0.00044 0.00044 -3.08344 D74 0.00029 0.00000 0.00024 -0.00014 0.00010 0.00039 D75 0.00516 0.00002 0.00015 0.00048 0.00063 0.00579 D76 3.13893 0.00001 0.00010 0.00032 0.00043 3.13936 D77 -3.12692 0.00000 0.00002 0.00004 0.00006 -3.12686 D78 0.00686 -0.00000 -0.00003 -0.00011 -0.00014 0.00671 D79 -3.11703 -0.00000 -0.00001 -0.00006 -0.00007 -3.11710 D80 0.02377 -0.00000 0.00002 -0.00009 -0.00007 0.02370 D81 0.03273 0.00000 0.00004 0.00010 0.00014 0.03287 D82 -3.10965 0.00000 0.00007 0.00007 0.00014 -3.10951 D83 -3.14087 -0.00000 0.00003 -0.00004 -0.00001 -3.14088 D84 0.00372 0.00000 0.00003 -0.00002 0.00001 0.00373 D85 0.00151 -0.00000 0.00000 -0.00001 -0.00001 0.00150 D86 -3.13708 -0.00000 -0.00000 0.00001 0.00001 -3.13708 D87 3.14102 -0.00000 -0.00003 0.00003 0.00000 3.14102 D88 -0.00060 -0.00000 -0.00002 0.00001 -0.00001 -0.00061 D89 -0.00134 0.00000 -0.00000 0.00001 0.00001 -0.00134 D90 3.14022 0.00000 0.00001 -0.00001 -0.00000 3.14022 D91 -0.00062 0.00000 0.00000 0.00000 0.00001 -0.00061 D92 -3.14103 0.00000 -0.00000 0.00001 0.00001 -3.14102 D93 3.13802 0.00000 0.00001 -0.00002 -0.00001 3.13801 D94 -0.00240 -0.00000 -0.00000 -0.00001 -0.00001 -0.00241 D95 -0.00046 0.00000 -0.00001 0.00001 0.00000 -0.00046 D96 -3.14124 -0.00000 -0.00001 0.00001 0.00000 -3.14124 D97 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D98 -0.00081 0.00000 -0.00001 0.00000 -0.00000 -0.00081 D99 0.00062 -0.00000 0.00001 -0.00001 -0.00001 0.00061 D100 -3.14099 -0.00000 -0.00000 0.00001 0.00001 -3.14099 D101 3.14140 -0.00000 0.00001 -0.00002 -0.00001 3.14139 D102 -0.00021 0.00000 0.00000 0.00000 0.00001 -0.00021 D103 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D104 -3.14127 0.00000 -0.00002 0.00003 0.00001 -3.14126 D105 -3.14128 -0.00000 0.00001 -0.00002 -0.00001 -3.14129 D106 0.00034 0.00000 -0.00001 0.00000 -0.00000 0.00034 Item Value Threshold Converged? Maximum Force 0.000141 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.003309 0.000006 NO RMS Displacement 0.000890 0.000004 NO Predicted change in Energy=-9.639403D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230871 5.346550 7.787252 2 9 0 0.045713 7.362258 1.090476 3 9 0 2.852381 10.171437 4.831129 4 8 0 2.580508 5.935748 5.060684 5 1 0 1.628056 5.774817 5.082328 6 7 0 4.896700 6.187155 1.611155 7 7 0 4.767027 8.224276 2.622749 8 7 0 4.642182 7.220097 3.533964 9 7 0 1.794500 7.723167 8.796716 10 7 0 0.017827 9.124293 16.059886 11 6 0 4.921094 7.542981 1.497361 12 6 0 4.707492 6.022350 2.905450 13 6 0 4.299750 7.522480 4.899563 14 6 0 2.785129 7.338215 5.165935 15 6 0 1.985661 8.102380 4.061556 16 6 0 1.302804 7.385347 3.077532 17 6 0 0.705970 8.066673 2.024514 18 6 0 0.726372 9.463359 1.951478 19 6 0 1.431666 10.122831 2.923126 20 6 0 2.069235 9.490514 3.950673 21 6 0 2.398495 7.852999 6.493213 22 6 0 2.120711 7.130776 7.639248 23 6 0 1.843786 5.500826 9.436002 24 6 0 1.649228 6.835125 9.798462 25 6 0 1.301927 7.304373 11.142895 26 6 0 1.169130 6.418314 12.221566 27 6 0 0.839583 6.880632 13.484225 28 6 0 0.634786 8.252546 13.696026 29 6 0 0.766881 9.146616 12.622408 30 6 0 1.096523 8.674374 11.363666 31 6 0 0.295756 8.732490 14.994786 32 1 0 5.065640 8.050469 0.553927 33 1 0 4.613370 5.085259 3.435384 34 1 0 1.287226 6.302182 3.073935 35 1 0 0.152673 9.964915 1.175293 36 1 0 2.331562 8.929626 6.607336 37 1 0 1.767255 4.623705 10.064067 38 1 0 1.327083 5.353361 12.077894 39 1 0 0.738784 6.190214 14.314982 40 1 0 0.608699 10.207197 12.788193 41 1 0 1.201590 9.356210 10.526586 42 1 0 4.591625 8.553876 5.092806 43 1 0 4.841749 6.852986 5.574573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.326992 0.000000 3 F 5.692492 5.455398 0.000000 4 O 2.811329 4.921654 4.250609 0.000000 5 H 2.804178 4.578063 4.570815 0.966195 0.000000 6 N 6.779191 5.018371 5.515612 4.162595 4.785718 7 N 6.433154 5.038030 3.512015 3.995216 4.680013 8 N 5.235938 5.207531 3.687334 2.868959 3.683914 9 N 2.618730 7.910414 4.779018 4.215520 4.197672 10 N 9.359774 15.072783 11.628249 11.735272 11.589590 11 C 7.185007 4.895668 4.722538 4.556183 5.179044 12 C 5.515646 5.178965 4.936052 3.029290 3.779286 13 C 4.165775 5.712412 3.019360 2.345096 3.197762 14 C 3.338448 4.910637 2.853728 1.421219 1.946799 15 C 4.640640 3.624706 2.371592 2.458942 2.566595 16 C 5.215311 2.351426 3.638488 2.768892 2.592066 17 C 6.552369 1.343342 4.112688 4.156087 3.931040 18 C 7.298486 2.370496 3.648792 5.054605 4.921443 19 C 6.863768 3.591690 2.379342 4.839490 4.858596 20 C 5.649593 4.099371 1.360947 3.758974 3.909180 21 C 2.825760 5.913204 2.888545 2.400234 2.627359 22 C 1.793739 6.873545 4.203153 2.878975 2.935843 23 C 1.700592 8.737608 6.636018 4.458175 4.367618 24 C 2.568877 8.870071 6.103520 4.911487 4.833904 25 C 3.994540 10.130773 7.103686 6.364055 6.259104 26 C 4.683921 11.227389 8.458003 7.314581 7.182856 27 C 6.061731 12.428484 9.474008 8.653304 8.510957 28 C 6.775390 12.650673 9.337359 9.150001 9.017845 29 C 6.321590 11.691428 8.130412 8.413001 8.304424 30 C 5.015166 10.409817 6.928079 7.030638 6.938672 31 C 8.194987 13.973901 10.578602 10.570158 10.429750 32 H 8.226061 5.095213 5.262270 5.564062 6.123888 33 H 4.968232 5.616655 5.560432 2.738148 3.478507 34 H 4.900924 2.568896 4.528639 2.398755 2.104262 35 H 8.328637 2.606234 4.549309 6.101216 5.915961 36 H 3.773695 6.173937 2.228959 3.378967 3.573989 37 H 2.433379 9.538801 7.703147 5.236094 5.114896 38 H 4.384802 11.242818 8.834931 7.152027 7.014710 39 H 6.749026 13.294420 10.500519 9.439213 9.284679 40 H 7.160080 12.051856 8.267421 9.046973 8.947930 41 H 4.963944 9.713500 5.985644 6.593714 6.530559 42 H 4.808340 6.172837 2.389550 3.301548 4.062761 43 H 3.739248 6.585473 3.939850 2.493715 3.425285 6 7 8 9 10 6 N 0.000000 7 N 2.278157 0.000000 8 N 2.197486 1.361717 0.000000 9 N 7.975917 6.870581 6.004908 0.000000 10 N 15.530486 14.280111 13.487377 7.607454 0.000000 11 C 1.360811 1.324537 2.080816 7.942835 15.446996 12 C 1.318392 2.220798 1.354214 6.788617 14.305740 13 C 3.599037 2.427910 1.439985 4.637279 12.060409 14 C 4.291868 3.343773 2.475061 3.783134 11.380958 15 C 4.259894 3.133851 2.848488 4.754165 12.201500 16 C 4.062267 3.593254 3.374476 5.750214 13.161178 17 C 4.611471 4.107908 4.299871 6.867723 14.091975 18 C 5.314223 4.279349 4.782265 7.143281 14.130258 19 C 5.405300 3.849594 4.371087 6.355242 13.250301 20 C 4.937619 3.262641 3.456660 5.165571 12.287206 21 C 5.731540 4.552832 3.767207 2.384909 9.940070 22 C 6.703315 5.776157 4.818625 1.340550 8.905245 23 C 8.427310 7.898286 6.754329 2.312989 7.767849 24 C 8.831644 7.946148 6.953410 1.346558 6.863468 25 C 10.248153 9.243702 8.310249 2.433634 5.397945 26 C 11.248512 10.408825 9.390387 3.717973 4.835340 27 C 12.566260 11.627633 10.657517 4.857414 3.513307 28 C 12.979748 11.819208 10.972360 5.062452 2.593919 29 C 12.126892 10.809489 10.066243 4.209291 3.518215 30 C 10.758209 9.490986 8.717273 2.825101 4.839472 31 C 14.379464 13.165024 12.350271 6.456086 1.168414 32 H 2.149003 2.097476 3.122412 8.874179 16.342224 33 H 2.149945 3.246138 2.137307 6.606698 14.028929 34 H 3.896313 4.000878 3.508550 5.918340 13.349554 35 H 6.080068 5.139768 5.766545 8.112158 14.908921 36 H 6.250032 4.722916 4.207977 2.556827 9.733549 37 H 9.148198 8.794086 7.592674 3.348669 7.698417 38 H 11.090086 10.463037 9.352718 4.074382 5.638292 39 H 13.366955 12.532855 11.512060 5.823722 3.489024 40 H 12.628297 11.160642 10.527702 4.848548 3.496539 41 H 10.157837 8.744384 8.080682 2.451698 5.663257 42 H 4.220940 2.498116 2.052197 4.715181 11.896295 43 H 4.019333 3.255654 2.082951 4.519418 11.763113 11 12 13 14 15 11 C 0.000000 12 C 2.083424 0.000000 13 C 3.458535 2.528465 0.000000 14 C 4.250025 3.246040 1.548866 0.000000 15 C 3.937612 3.615450 2.528547 1.562930 0.000000 16 C 3.951432 3.671414 3.510028 2.561433 1.395970 17 C 4.280119 4.579027 4.634362 3.836936 2.405914 18 C 4.635706 5.347890 5.022674 4.368919 2.809004 19 C 4.567772 5.248361 4.346727 3.823106 2.384356 20 C 4.236122 4.481190 3.122299 2.573278 1.395061 21 C 5.605190 4.642714 2.502745 1.475180 2.479028 22 C 6.762753 5.507167 3.522430 2.569388 3.709735 23 C 8.755697 7.149889 5.540589 4.742952 5.972678 24 C 8.950667 7.584669 5.612213 4.796215 5.884829 25 C 10.304932 9.005386 6.929193 6.158335 7.158888 26 C 11.417122 9.973305 8.039384 7.296547 8.371891 27 C 12.679997 11.296365 9.277992 8.555026 9.570415 28 C 12.949260 11.747223 9.557339 8.844344 9.729873 29 C 11.983146 10.941149 8.646462 7.933639 8.709997 30 C 10.641962 9.571507 7.305624 6.561141 7.378249 31 C 14.317443 13.151439 10.927471 10.234613 11.080990 32 H 1.080975 3.125892 4.444088 5.194099 4.668236 33 H 3.145000 1.080661 2.860459 3.378326 4.049687 34 H 4.150923 3.435828 3.727915 2.773724 2.168851 35 H 5.357922 6.267666 6.085550 5.454777 3.893506 36 H 5.894090 5.272691 2.961471 2.194527 2.699070 37 H 9.584222 7.864287 6.441159 5.691777 6.941111 38 H 11.386792 9.798390 8.066615 7.337624 8.500148 39 H 13.550391 12.081236 10.154089 9.445131 10.504467 40 H 12.376497 11.488328 9.113838 8.430108 9.081877 41 H 9.932241 9.027054 6.680161 5.942767 6.632004 42 H 3.749358 3.347623 1.089179 2.178670 2.838728 43 H 4.135946 2.798607 1.094360 2.152235 3.465176 16 17 18 19 20 16 C 0.000000 17 C 1.388978 0.000000 18 C 2.432777 1.398744 0.000000 19 C 2.744861 2.358373 1.369833 0.000000 20 C 2.404479 2.756066 2.408485 1.364614 0.000000 21 C 3.617474 4.783259 5.100649 4.339633 3.042101 22 C 4.641447 5.865375 6.303638 5.627520 4.379109 23 C 6.653888 7.925172 8.542153 7.996895 6.786551 24 C 6.752308 7.927214 8.326731 7.624080 6.436159 25 C 8.065770 9.169577 9.459104 8.690520 7.556192 26 C 9.195998 10.339800 10.721150 10.012660 8.868837 27 C 10.429217 11.521698 11.818949 11.063418 9.960529 28 C 10.674769 11.673209 11.807153 10.963045 9.927845 29 C 9.720800 10.652950 10.675707 9.770927 8.775727 30 C 8.388335 9.367048 9.452449 8.570476 7.520952 31 C 12.035360 12.993827 13.070865 12.204439 11.211256 32 H 4.579291 4.601045 4.772699 4.807656 4.752900 33 H 4.047013 5.113429 6.039743 5.980199 5.113161 34 H 1.083283 2.133675 3.401104 3.826351 3.397891 35 H 3.405213 2.151891 1.087727 2.171561 3.406023 36 H 3.987814 4.938572 4.953637 3.975796 2.727869 37 H 7.526889 8.809924 9.503673 9.019204 7.819885 38 H 9.226922 10.431601 10.945193 10.323205 9.149784 39 H 11.314891 12.432931 12.789444 12.071452 10.958147 40 H 10.136152 10.974885 10.862852 9.899694 8.986021 41 H 7.706034 8.613581 8.588935 7.645473 6.634266 42 H 4.030277 4.974947 5.063130 4.141796 2.923048 43 H 4.363801 5.583961 6.072660 5.417631 4.156975 21 22 23 24 25 21 C 0.000000 22 C 1.382811 0.000000 23 C 3.807943 2.441670 0.000000 24 C 3.538664 2.229779 1.396275 0.000000 25 C 4.808638 3.602234 2.541630 1.465712 0.000000 26 C 6.031889 4.733999 3.009371 2.505126 1.402236 27 C 7.228413 5.988958 4.393222 3.773916 2.423869 28 C 7.426360 6.336474 5.213584 4.269564 2.804030 29 C 6.473225 5.543316 4.960312 3.754491 2.422621 30 C 5.107945 4.159681 3.787572 2.477536 1.402794 31 C 8.801804 7.745960 6.613633 5.695056 4.229534 32 H 6.513661 7.727886 9.786332 9.930276 11.262702 33 H 4.681493 5.298109 6.621986 7.234427 8.677318 34 H 3.915535 4.714164 6.436445 6.755319 8.130973 35 H 6.146883 7.327225 9.540821 9.294854 10.380383 36 H 1.084726 2.084506 4.471683 3.877603 4.926753 37 H 4.855698 3.505721 1.081510 2.230437 2.926838 38 H 6.211665 4.846714 2.695983 2.737739 2.163633 39 H 8.166980 6.881846 5.049825 4.652286 3.408902 40 H 6.955027 6.185644 5.908685 4.625156 3.407926 41 H 4.467698 3.759530 4.057805 2.662032 2.144747 42 H 2.694844 3.822956 5.977883 5.809906 6.999067 43 H 2.795248 3.426966 5.072154 5.294690 6.613645 26 27 28 29 30 26 C 0.000000 27 C 1.384430 0.000000 28 C 2.413289 1.403193 0.000000 29 C 2.786774 2.425428 1.403377 0.000000 30 C 2.414760 2.789319 2.414755 1.384236 0.000000 31 C 3.716038 2.450902 1.425505 2.453903 3.718822 32 H 12.408889 13.653596 13.870403 12.858037 11.532286 33 H 9.530835 10.883199 11.451708 10.755999 9.386565 34 H 9.149130 10.435953 10.819353 9.976718 8.624575 35 H 11.646102 12.708046 12.646477 11.492750 10.313064 36 H 6.259195 7.329119 7.320315 6.219036 4.920686 37 H 2.869351 4.201401 5.257575 5.291746 4.306594 38 H 1.086148 2.132599 3.391593 3.872869 3.404763 39 H 2.149330 1.084894 2.155722 3.406745 3.874183 40 H 3.871793 3.406436 2.155342 1.085052 2.148674 41 H 3.391938 3.873908 3.403629 2.150667 1.084731 42 H 8.191051 9.343097 9.474321 8.466103 7.180107 43 H 7.606548 8.864574 9.252854 8.457970 7.131463 31 32 33 34 35 31 C 0.000000 32 H 15.223514 0.000000 33 H 12.867162 4.159305 0.000000 34 H 12.206396 4.866556 3.560166 0.000000 35 H 13.875076 5.309279 6.986907 4.278745 0.000000 36 H 8.633232 6.700139 5.481522 4.525375 5.943607 37 H 6.584786 10.633195 7.228613 7.204836 10.495032 38 H 4.581529 12.411810 9.250110 9.053901 11.895898 39 H 2.668628 14.544720 11.601680 11.254975 13.683688 40 H 2.672405 13.198223 11.390640 10.491728 11.624376 41 H 4.601562 10.774497 8.953570 8.054590 9.429604 42 H 10.795165 4.591246 3.844324 4.479399 6.086233 43 H 10.627276 5.166332 2.784447 4.380777 7.143192 36 37 38 39 40 36 H 0.000000 37 H 5.550531 0.000000 38 H 6.612538 2.186698 0.000000 39 H 8.333615 4.645641 2.459874 0.000000 40 H 6.542434 6.319691 4.957855 4.299321 0.000000 41 H 4.101138 4.788580 4.294777 4.958797 2.488085 42 H 2.746429 6.938065 8.348173 10.270336 8.821346 43 H 3.417612 5.880286 7.542873 9.678240 9.011424 41 42 43 41 H 0.000000 42 H 6.454614 0.000000 43 H 6.636213 1.785410 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): 0.3466713 0.0570345 0.0542706 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 2810.7991616171 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7957234431 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= 0.000892 -0.000457 0.000287 Rot= 1.000000 0.000008 -0.000002 -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. SCF Done: E(RM06L) = -1754.59598527 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0064 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 -0.000011253 -0.000002998 -0.000004827 2 9 0.000000303 -0.000005045 0.000001642 3 9 -0.000018654 0.000039533 -0.000041072 4 8 -0.000010559 0.000011592 -0.000000083 5 1 -0.000003119 -0.000010667 0.000002519 6 7 -0.000010642 -0.000019077 -0.000014390 7 7 -0.000015053 0.000022118 0.000002244 8 7 0.000011664 0.000001604 -0.000003323 9 7 -0.000007736 -0.000000866 -0.000013559 10 7 -0.000001603 -0.000008397 0.000001968 11 6 0.000017948 -0.000014774 0.000026153 12 6 0.000006313 0.000011642 -0.000007163 13 6 -0.000001033 0.000017145 0.000005767 14 6 0.000019692 -0.000019864 0.000031536 15 6 -0.000009719 0.000027148 -0.000019029 16 6 0.000001783 0.000000664 0.000012952 17 6 -0.000004332 -0.000014478 -0.000007555 18 6 0.000000882 0.000004132 0.000005905 19 6 -0.000006214 -0.000007524 -0.000018998 20 6 -0.000003079 -0.000003077 0.000017245 21 6 0.000008876 -0.000005956 -0.000012806 22 6 0.000010816 0.000008074 0.000012065 23 6 0.000013436 0.000001061 0.000013218 24 6 -0.000008589 -0.000010709 0.000006535 25 6 0.000000664 -0.000003770 -0.000005000 26 6 0.000001779 -0.000003629 0.000002207 27 6 0.000001154 -0.000004779 -0.000000654 28 6 -0.000002652 -0.000008290 0.000011663 29 6 -0.000002032 0.000008397 -0.000002993 30 6 -0.000002211 0.000006097 -0.000000497 31 6 -0.000003348 0.000020149 -0.000009848 32 1 -0.000000710 -0.000004306 0.000010398 33 1 0.000004722 0.000008492 -0.000008020 34 1 0.000001963 0.000000870 -0.000007075 35 1 0.000000082 -0.000005953 0.000003816 36 1 0.000002135 -0.000026476 0.000012624 37 1 0.000004910 0.000006578 -0.000004088 38 1 0.000001146 0.000006489 0.000002615 39 1 0.000001885 0.000004299 -0.000005859 40 1 -0.000002649 -0.000006328 -0.000003128 41 1 -0.000004032 -0.000002640 0.000005731 42 1 0.000011959 -0.000023726 0.000005158 43 1 0.000005107 0.000007247 -0.000003994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041072 RMS 0.000011339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144631 RMS 0.000018125 Search for a local minimum. Step number 8 out of a maximum of 200 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 3 4 5 6 7 8 DE= -7.88D-08 DEPred=-9.64D-08 R= 8.18D-01 Trust test= 8.18D-01 RLast= 3.41D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00530 0.00618 0.01027 0.01157 0.01220 Eigenvalues --- 0.01365 0.01516 0.01558 0.01702 0.01721 Eigenvalues --- 0.01753 0.01800 0.01829 0.01832 0.02006 Eigenvalues --- 0.02044 0.02050 0.02082 0.02122 0.02130 Eigenvalues --- 0.02132 0.02158 0.02172 0.02173 0.02194 Eigenvalues --- 0.02209 0.02213 0.02216 0.02248 0.02269 Eigenvalues --- 0.02281 0.02332 0.02446 0.02472 0.02477 Eigenvalues --- 0.03306 0.04006 0.04963 0.05489 0.06042 Eigenvalues --- 0.07126 0.08111 0.09507 0.12762 0.15296 Eigenvalues --- 0.15946 0.15982 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16034 0.16180 Eigenvalues --- 0.17063 0.18675 0.21975 0.22010 0.22178 Eigenvalues --- 0.22964 0.23220 0.23287 0.23475 0.23722 Eigenvalues --- 0.23927 0.24098 0.24834 0.24903 0.24945 Eigenvalues --- 0.24985 0.24988 0.25003 0.25023 0.25438 Eigenvalues --- 0.25578 0.26124 0.26559 0.28291 0.33993 Eigenvalues --- 0.34395 0.34685 0.34835 0.34917 0.35028 Eigenvalues --- 0.35140 0.35171 0.35270 0.35370 0.35463 Eigenvalues --- 0.35571 0.35639 0.36133 0.36884 0.38271 Eigenvalues --- 0.39627 0.39954 0.41433 0.41671 0.42258 Eigenvalues --- 0.43353 0.44233 0.44295 0.45130 0.45210 Eigenvalues --- 0.46143 0.46451 0.46671 0.47384 0.48326 Eigenvalues --- 0.48928 0.49007 0.49893 0.51290 0.52851 Eigenvalues --- 0.53056 0.53170 0.53751 0.55576 0.56426 Eigenvalues --- 0.57133 0.61693 1.22433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.21246810D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81883 0.42995 0.01071 0.61868 -0.25752 RFO-DIIS coefs: -0.19088 -0.16822 -0.26153 Iteration 1 RMS(Cart)= 0.00041527 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38968 0.00000 -0.00001 0.00001 -0.00000 3.38968 R2 3.21365 0.00000 0.00002 -0.00001 0.00000 3.21366 R3 2.53855 -0.00000 0.00000 -0.00000 0.00000 2.53855 R4 2.57182 -0.00002 0.00002 -0.00001 0.00001 2.57183 R5 1.82584 0.00001 0.00004 -0.00007 -0.00003 1.82582 R6 2.68571 0.00000 -0.00012 0.00004 -0.00008 2.68564 R7 2.57156 -0.00000 -0.00003 0.00002 -0.00002 2.57154 R8 2.49140 -0.00001 -0.00001 -0.00000 -0.00001 2.49139 R9 2.57327 -0.00001 -0.00014 0.00008 -0.00006 2.57321 R10 2.50301 0.00000 0.00005 -0.00004 0.00002 2.50303 R11 2.55909 0.00001 0.00005 -0.00002 0.00003 2.55912 R12 2.72118 -0.00000 -0.00002 0.00003 0.00001 2.72119 R13 2.53327 -0.00000 0.00003 -0.00003 -0.00000 2.53327 R14 2.54463 0.00001 -0.00003 0.00002 -0.00000 2.54462 R15 2.20798 -0.00000 0.00000 -0.00000 -0.00000 2.20798 R16 2.04275 -0.00001 0.00007 -0.00010 -0.00002 2.04272 R17 2.04215 -0.00001 0.00007 -0.00010 -0.00002 2.04213 R18 2.92693 0.00002 0.00008 -0.00007 0.00001 2.92695 R19 2.05825 -0.00002 0.00004 -0.00006 -0.00002 2.05823 R20 2.06804 -0.00000 0.00003 -0.00005 -0.00001 2.06803 R21 2.95351 0.00008 0.00013 -0.00003 0.00010 2.95361 R22 2.78769 -0.00001 0.00004 -0.00007 -0.00004 2.78765 R23 2.63800 0.00001 0.00001 -0.00002 -0.00001 2.63799 R24 2.63628 0.00005 0.00001 -0.00002 -0.00001 2.63628 R25 2.62479 -0.00001 0.00001 -0.00001 -0.00000 2.62479 R26 2.04711 -0.00000 0.00006 -0.00007 -0.00001 2.04710 R27 2.64324 -0.00001 0.00001 -0.00001 0.00000 2.64325 R28 2.58861 -0.00002 0.00002 -0.00002 -0.00000 2.58861 R29 2.05551 -0.00001 0.00006 -0.00008 -0.00002 2.05549 R30 2.57875 0.00001 -0.00002 0.00002 -0.00000 2.57874 R31 2.61313 0.00001 0.00001 -0.00002 -0.00000 2.61313 R32 2.04983 -0.00003 0.00006 -0.00008 -0.00001 2.04982 R33 2.63858 -0.00001 0.00002 -0.00002 -0.00000 2.63858 R34 2.04376 -0.00001 0.00008 -0.00010 -0.00002 2.04374 R35 2.76980 -0.00000 0.00004 -0.00003 0.00001 2.76980 R36 2.64984 0.00000 0.00002 -0.00002 -0.00000 2.64984 R37 2.65090 0.00000 0.00001 -0.00001 0.00000 2.65090 R38 2.61619 -0.00000 0.00002 -0.00002 -0.00000 2.61619 R39 2.05252 -0.00001 0.00007 -0.00008 -0.00002 2.05251 R40 2.65165 0.00000 0.00001 -0.00001 0.00000 2.65165 R41 2.05015 -0.00001 0.00008 -0.00009 -0.00002 2.05014 R42 2.65200 0.00000 0.00001 -0.00001 -0.00000 2.65200 R43 2.69381 -0.00000 0.00001 -0.00001 0.00000 2.69382 R44 2.61583 -0.00000 0.00002 -0.00002 -0.00000 2.61582 R45 2.05045 -0.00001 0.00008 -0.00009 -0.00002 2.05044 R46 2.04985 -0.00001 0.00008 -0.00009 -0.00002 2.04983 A1 1.54657 0.00000 0.00002 -0.00001 0.00000 1.54658 A2 1.88035 0.00001 0.00023 -0.00016 0.00007 1.88041 A3 1.78157 -0.00002 -0.00003 0.00000 -0.00003 1.78154 A4 1.77206 -0.00002 0.00000 -0.00003 -0.00003 1.77203 A5 1.91478 0.00000 0.00001 0.00001 0.00002 1.91480 A6 2.09618 -0.00000 0.00001 -0.00002 -0.00001 2.09617 A7 2.26184 -0.00000 -0.00001 0.00000 -0.00000 2.26183 A8 1.95752 0.00000 0.00004 -0.00003 0.00000 1.95752 A9 2.02567 0.00003 0.00001 0.00002 0.00004 2.02570 A10 2.14496 -0.00001 -0.00001 -0.00000 -0.00001 2.14495 A11 2.11252 -0.00001 -0.00001 -0.00002 -0.00003 2.11249 A12 1.93050 0.00001 0.00001 -0.00000 0.00000 1.93050 A13 2.21719 -0.00001 0.00006 -0.00005 0.00001 2.21720 A14 2.13549 -0.00000 -0.00007 0.00005 -0.00001 2.13548 A15 1.95051 0.00001 -0.00006 0.00005 -0.00001 1.95050 A16 1.87904 -0.00001 -0.00004 0.00002 -0.00002 1.87901 A17 1.91634 -0.00001 -0.00002 0.00001 -0.00000 1.91633 A18 1.92218 0.00001 -0.00003 0.00004 0.00001 1.92219 A19 1.88121 -0.00000 0.00002 0.00000 0.00002 1.88124 A20 1.91469 -0.00001 0.00013 -0.00012 0.00001 1.91470 A21 1.81878 0.00001 0.00004 0.00004 0.00008 1.81886 A22 1.93532 -0.00003 -0.00002 -0.00003 -0.00005 1.93527 A23 1.95331 -0.00002 0.00005 -0.00001 0.00004 1.95335 A24 1.89708 0.00002 -0.00002 -0.00001 -0.00002 1.89705 A25 1.94929 -0.00001 0.00002 0.00004 0.00006 1.94935 A26 1.90824 0.00003 -0.00007 -0.00002 -0.00009 1.90815 A27 2.09113 -0.00011 0.00000 -0.00006 -0.00006 2.09107 A28 2.10833 0.00014 -0.00004 0.00007 0.00003 2.10836 A29 2.07644 -0.00003 0.00003 0.00000 0.00003 2.07647 A30 2.08592 0.00003 -0.00005 0.00004 -0.00001 2.08591 A31 2.12112 -0.00001 -0.00002 0.00001 -0.00001 2.12111 A32 2.07347 -0.00002 0.00008 -0.00006 0.00002 2.07350 A33 2.07271 0.00000 -0.00001 0.00001 0.00001 2.07272 A34 2.08802 0.00000 -0.00004 0.00004 0.00000 2.08802 A35 2.12130 -0.00001 0.00004 -0.00005 -0.00001 2.12129 A36 2.03889 -0.00000 -0.00003 0.00003 0.00001 2.03890 A37 2.08288 0.00000 -0.00001 -0.00000 -0.00001 2.08287 A38 2.16004 0.00000 0.00003 -0.00003 0.00000 2.16004 A39 2.15507 0.00002 0.00001 -0.00000 0.00001 2.15508 A40 2.07248 0.00008 -0.00000 0.00002 0.00002 2.07249 A41 2.12253 -0.00006 0.00000 0.00000 0.00001 2.12254 A42 2.08625 -0.00001 -0.00001 -0.00002 -0.00003 2.08622 A43 2.23454 -0.00002 0.00004 -0.00003 0.00000 2.23454 A44 2.04563 0.00003 -0.00008 0.00004 -0.00004 2.04560 A45 2.00292 -0.00000 0.00004 -0.00001 0.00003 2.00295 A46 1.96412 -0.00000 -0.00003 0.00003 -0.00000 1.96411 A47 2.18409 -0.00001 0.00003 -0.00004 -0.00001 2.18407 A48 2.13373 0.00001 0.00001 0.00002 0.00003 2.13376 A49 1.94990 0.00000 -0.00001 0.00000 -0.00001 1.94989 A50 2.10083 -0.00000 0.00001 -0.00002 -0.00001 2.10082 A51 2.23243 0.00000 0.00000 0.00001 0.00002 2.23244 A52 2.00652 -0.00000 -0.00001 0.00002 0.00001 2.00653 A53 2.09071 0.00000 0.00002 -0.00002 -0.00000 2.09071 A54 2.18593 -0.00000 -0.00000 -0.00000 -0.00001 2.18593 A55 2.12438 -0.00000 -0.00002 0.00002 -0.00000 2.12438 A56 2.08486 0.00000 -0.00002 0.00002 -0.00000 2.08486 A57 2.07395 -0.00000 0.00004 -0.00004 0.00000 2.07395 A58 2.10961 0.00000 -0.00002 0.00002 -0.00000 2.10961 A59 2.09906 0.00000 -0.00000 0.00000 -0.00000 2.09906 A60 2.07451 -0.00000 0.00003 -0.00002 0.00001 2.07452 A61 2.09313 0.00000 -0.00003 0.00003 0.00000 2.09313 A62 2.10365 -0.00000 0.00003 -0.00002 0.00000 2.10366 A63 2.08640 0.00000 -0.00000 -0.00000 -0.00000 2.08640 A64 2.08710 -0.00000 0.00005 -0.00005 0.00000 2.08711 A65 2.09603 0.00001 -0.00002 0.00003 0.00001 2.09604 A66 2.10006 -0.00000 -0.00003 0.00002 -0.00001 2.10004 A67 2.09525 0.00000 -0.00002 0.00002 -0.00000 2.09524 A68 2.08530 0.00000 0.00000 -0.00000 -0.00000 2.08530 A69 2.10263 -0.00000 0.00002 -0.00002 0.00001 2.10264 A70 2.10733 0.00000 -0.00002 0.00002 0.00000 2.10733 A71 2.06946 0.00000 -0.00001 0.00000 -0.00000 2.06945 A72 2.10639 -0.00000 0.00003 -0.00002 0.00000 2.10640 A73 3.14015 -0.00002 -0.00009 -0.00048 -0.00057 3.13959 A74 3.14149 0.00000 0.00001 0.00001 0.00002 3.14151 D1 -0.01213 -0.00001 -0.00016 0.00003 -0.00013 -0.01227 D2 3.07658 -0.00000 -0.00004 0.00005 0.00001 3.07659 D3 0.00349 0.00001 0.00018 -0.00005 0.00013 0.00363 D4 3.13690 0.00000 0.00005 -0.00001 0.00004 3.13694 D5 -2.99096 -0.00001 -0.00021 0.00012 -0.00009 -2.99105 D6 -0.95283 0.00000 -0.00022 0.00011 -0.00010 -0.95293 D7 1.18305 0.00001 -0.00029 0.00006 -0.00023 1.18282 D8 0.00472 -0.00001 -0.00011 -0.00003 -0.00014 0.00458 D9 3.13681 -0.00000 -0.00005 0.00004 -0.00001 3.13680 D10 -0.01497 0.00001 0.00006 0.00001 0.00007 -0.01491 D11 3.12826 0.00000 -0.00000 0.00003 0.00003 3.12829 D12 -0.01607 -0.00001 -0.00006 -0.00003 -0.00009 -0.01617 D13 -3.01765 -0.00001 -0.00010 -0.00003 -0.00013 -3.01778 D14 0.00707 0.00001 0.00010 0.00004 0.00015 0.00722 D15 -3.12520 0.00000 0.00005 -0.00003 0.00002 -3.12519 D16 0.02071 0.00000 0.00000 0.00002 0.00002 0.02073 D17 -3.12243 0.00000 0.00006 -0.00001 0.00005 -3.12238 D18 3.00498 0.00000 0.00004 0.00001 0.00005 3.00503 D19 -0.13816 0.00000 0.00010 -0.00001 0.00009 -0.13808 D20 1.70382 0.00001 0.00022 -0.00005 0.00017 1.70399 D21 -0.40914 -0.00001 0.00032 -0.00013 0.00018 -0.40895 D22 -2.49280 0.00001 0.00020 -0.00001 0.00019 -2.49261 D23 -1.26644 0.00001 0.00017 -0.00005 0.00013 -1.26631 D24 2.90379 -0.00001 0.00027 -0.00013 0.00014 2.90393 D25 0.82013 0.00001 0.00015 -0.00000 0.00015 0.82027 D26 0.01763 0.00001 0.00010 0.00000 0.00010 0.01772 D27 -3.07283 0.00000 -0.00002 -0.00002 -0.00004 -3.07288 D28 -0.01532 -0.00000 0.00005 -0.00004 0.00000 -0.01532 D29 3.13382 -0.00000 -0.00002 0.00000 -0.00002 3.13381 D30 1.19052 -0.00000 -0.00009 -0.00002 -0.00012 1.19040 D31 -0.87401 0.00002 -0.00008 -0.00000 -0.00008 -0.87409 D32 -2.98080 -0.00002 0.00001 0.00000 0.00001 -2.98079 D33 -3.00495 0.00001 -0.00020 0.00005 -0.00015 -3.00510 D34 1.21371 0.00003 -0.00019 0.00007 -0.00012 1.21359 D35 -0.89308 -0.00002 -0.00010 0.00008 -0.00002 -0.89311 D36 -0.91663 0.00000 -0.00005 -0.00007 -0.00012 -0.91675 D37 -2.98116 0.00002 -0.00004 -0.00005 -0.00009 -2.98125 D38 1.19523 -0.00002 0.00005 -0.00004 0.00001 1.19524 D39 -0.09815 -0.00000 -0.00027 0.00000 -0.00026 -0.09841 D40 -3.10904 -0.00000 -0.00016 -0.00010 -0.00027 -3.10931 D41 1.89123 0.00000 -0.00024 0.00003 -0.00021 1.89102 D42 -1.11966 0.00000 -0.00014 -0.00008 -0.00022 -1.11988 D43 -2.26003 0.00002 -0.00027 0.00005 -0.00021 -2.26025 D44 1.01226 0.00002 -0.00016 -0.00005 -0.00022 1.01204 D45 0.22160 0.00000 -0.00025 -0.00010 -0.00035 0.22125 D46 -2.93589 0.00000 -0.00011 -0.00001 -0.00012 -2.93601 D47 -1.81006 0.00001 -0.00035 -0.00016 -0.00051 -1.81057 D48 1.31564 0.00001 -0.00021 -0.00007 -0.00028 1.31536 D49 2.37286 -0.00003 -0.00030 -0.00016 -0.00045 2.37241 D50 -0.78463 -0.00003 -0.00016 -0.00007 -0.00023 -0.78486 D51 -3.03041 -0.00001 0.00012 -0.00006 0.00006 -3.03035 D52 0.03169 -0.00001 0.00020 -0.00015 0.00005 0.03174 D53 -0.01713 0.00000 0.00001 0.00005 0.00006 -0.01707 D54 3.04497 0.00000 0.00009 -0.00004 0.00006 3.04502 D55 -0.00999 0.00000 -0.00002 0.00001 -0.00001 -0.01000 D56 3.06590 -0.00001 -0.00011 0.00004 -0.00007 3.06583 D57 -3.02196 0.00001 0.00008 -0.00009 -0.00001 -3.02197 D58 0.05392 -0.00000 -0.00001 -0.00006 -0.00007 0.05385 D59 -3.13450 0.00000 0.00001 -0.00003 -0.00001 -3.13451 D60 -0.04461 -0.00000 -0.00002 -0.00001 -0.00003 -0.04464 D61 0.08441 -0.00000 -0.00006 0.00006 -0.00001 0.08441 D62 -3.10889 -0.00000 -0.00009 0.00007 -0.00002 -3.10891 D63 -3.12659 -0.00000 -0.00001 0.00000 -0.00001 -3.12660 D64 0.06919 -0.00000 0.00001 0.00001 0.00003 0.06922 D65 0.06715 0.00000 0.00002 -0.00002 0.00000 0.06716 D66 -3.02025 0.00000 0.00005 -0.00001 0.00004 -3.02021 D67 -0.02946 -0.00000 -0.00001 -0.00000 -0.00001 -0.02948 D68 3.05531 -0.00000 -0.00004 -0.00001 -0.00005 3.05526 D69 3.04330 -0.00000 -0.00009 0.00007 -0.00001 3.04329 D70 -0.03064 0.00000 0.00001 0.00004 0.00005 -0.03059 D71 0.04258 -0.00000 0.00011 0.00009 0.00020 0.04279 D72 3.12642 0.00001 0.00025 0.00012 0.00036 3.12678 D73 -3.08344 -0.00000 -0.00002 0.00000 -0.00002 -3.08346 D74 0.00039 0.00000 0.00011 0.00003 0.00014 0.00053 D75 0.00579 -0.00001 -0.00017 0.00007 -0.00011 0.00568 D76 3.13936 -0.00000 -0.00010 0.00002 -0.00009 3.13927 D77 -3.12686 -0.00000 -0.00003 0.00003 -0.00001 -3.12686 D78 0.00671 0.00000 0.00004 -0.00002 0.00001 0.00673 D79 -3.11710 0.00000 0.00005 -0.00001 0.00004 -3.11707 D80 0.02370 0.00000 0.00006 -0.00002 0.00004 0.02374 D81 0.03287 -0.00000 -0.00002 0.00004 0.00001 0.03288 D82 -3.10951 -0.00000 -0.00002 0.00004 0.00002 -3.10949 D83 -3.14088 -0.00000 0.00001 -0.00001 0.00001 -3.14087 D84 0.00373 -0.00000 0.00001 -0.00001 0.00000 0.00374 D85 0.00150 0.00000 0.00001 -0.00000 0.00000 0.00150 D86 -3.13708 0.00000 0.00001 -0.00001 -0.00000 -3.13708 D87 3.14102 0.00000 -0.00001 0.00001 -0.00000 3.14102 D88 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D89 -0.00134 -0.00000 -0.00000 0.00000 0.00000 -0.00134 D90 3.14022 0.00000 0.00000 0.00000 0.00001 3.14022 D91 -0.00061 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D92 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D93 3.13801 -0.00000 -0.00000 0.00000 0.00000 3.13801 D94 -0.00241 -0.00000 -0.00000 0.00000 -0.00000 -0.00241 D95 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D96 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D97 3.13997 -0.00000 -0.00000 0.00001 0.00000 3.13997 D98 -0.00081 -0.00000 -0.00000 0.00000 -0.00000 -0.00081 D99 0.00061 0.00000 0.00001 -0.00000 0.00000 0.00062 D100 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 3.14139 0.00000 0.00001 0.00000 0.00001 3.14140 D102 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D103 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D104 -3.14126 -0.00000 -0.00001 0.00000 -0.00001 -3.14127 D105 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D106 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 Item Value Threshold Converged? Maximum Force 0.000145 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.001846 0.000006 NO RMS Displacement 0.000415 0.000004 NO Predicted change in Energy=-1.382769D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230977 5.346587 7.787270 2 9 0 0.045639 7.362155 1.090947 3 9 0 2.852271 10.171557 4.831492 4 8 0 2.580902 5.935789 5.060780 5 1 0 1.628475 5.774841 5.082774 6 7 0 4.896231 6.186996 1.610723 7 7 0 4.766969 8.224177 2.622308 8 7 0 4.642229 7.220051 3.533548 9 7 0 1.794886 7.723238 8.796761 10 7 0 0.017245 9.123797 16.059904 11 6 0 4.920834 7.542809 1.496926 12 6 0 4.707277 6.022262 2.905056 13 6 0 4.300172 7.522511 4.899229 14 6 0 2.785623 7.338200 5.166022 15 6 0 1.985830 8.102403 4.061828 16 6 0 1.302966 7.385316 3.077858 17 6 0 0.705895 8.066612 2.024957 18 6 0 0.726049 9.463310 1.952029 19 6 0 1.431339 10.122830 2.923644 20 6 0 2.069127 9.490561 3.951083 21 6 0 2.399245 7.853033 6.493335 22 6 0 2.121220 7.130842 7.639331 23 6 0 1.843792 5.500872 9.435998 24 6 0 1.649334 6.835185 9.798455 25 6 0 1.301880 7.304441 11.142852 26 6 0 1.168833 6.418372 12.221482 27 6 0 0.839140 6.880698 13.484098 28 6 0 0.634447 8.252629 13.695894 29 6 0 0.766796 9.146710 12.622317 30 6 0 1.096580 8.674458 11.363617 31 6 0 0.295261 8.732594 14.994608 32 1 0 5.065268 8.050257 0.553467 33 1 0 4.613129 5.085217 3.435042 34 1 0 1.287573 6.302154 3.074215 35 1 0 0.152148 9.964817 1.175975 36 1 0 2.332539 8.929668 6.607442 37 1 0 1.767056 4.623746 10.064012 38 1 0 1.326701 5.353414 12.077809 39 1 0 0.738143 6.190281 14.314821 40 1 0 0.608691 10.207293 12.788103 41 1 0 1.201836 9.356290 10.526569 42 1 0 4.592056 8.553929 5.092293 43 1 0 4.842398 6.853094 5.574123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.326592 0.000000 3 F 5.692360 5.455419 0.000000 4 O 2.811290 4.921549 4.250641 0.000000 5 H 2.803695 4.578167 4.570769 0.966180 0.000000 6 N 6.779351 5.017908 5.516145 4.162542 4.785733 7 N 6.433398 5.037767 3.512670 3.995217 4.680095 8 N 5.236234 5.207219 3.687817 2.868944 3.683944 9 N 2.618724 7.910108 4.778670 4.215489 4.197337 10 N 9.359722 15.072288 11.628087 11.735266 11.589174 11 C 7.185203 4.895404 4.723198 4.556189 5.179155 12 C 5.515851 5.178529 4.936482 3.029208 3.779245 13 C 4.166172 5.712247 3.019677 2.345139 3.197812 14 C 3.338426 4.910633 2.853816 1.421177 1.946795 15 C 4.640424 3.624698 2.371603 2.458909 2.566628 16 C 5.214996 2.351429 3.638505 2.768796 2.592157 17 C 6.551997 1.343343 4.112709 4.155994 3.931109 18 C 7.298099 2.370500 3.648800 5.054524 4.921456 19 C 6.863437 3.591695 2.379350 4.839438 4.858571 20 C 5.649340 4.099389 1.360953 3.758955 3.909152 21 C 2.825748 5.913224 2.888340 2.400217 2.627289 22 C 1.793739 6.873344 4.202896 2.878955 2.935561 23 C 1.700594 8.737139 6.635797 4.458140 4.367147 24 C 2.568871 8.869624 6.103209 4.911446 4.833468 25 C 3.994539 10.130264 7.103332 6.364016 6.258664 26 C 4.683920 11.226802 8.457677 7.314538 7.182377 27 C 6.061729 12.427857 9.473650 8.653258 8.510477 28 C 6.775384 12.650072 9.336951 9.149952 9.017392 29 C 6.321585 11.690902 8.129974 8.412956 8.304017 30 C 5.015161 10.409340 6.927656 7.030595 6.938276 31 C 8.194983 13.973267 10.578177 10.570109 10.429295 32 H 8.226235 5.095002 5.262962 5.564075 6.124025 33 H 4.968385 5.616154 5.560714 2.737963 3.478327 34 H 4.900613 2.568921 4.528641 2.398617 2.104420 35 H 8.328193 2.606228 4.549309 6.101117 5.915954 36 H 3.773696 6.174036 2.228543 3.378929 3.573968 37 H 2.433368 9.538242 7.702933 5.236042 5.114387 38 H 4.384802 11.242211 8.834647 7.151984 7.014213 39 H 6.749022 13.293746 10.500173 9.439163 9.284179 40 H 7.160070 12.051360 8.266957 9.046926 8.947551 41 H 4.963930 9.713100 5.985189 6.593671 6.530214 42 H 4.808808 6.172600 2.389893 3.301574 4.062786 43 H 3.739933 6.585355 3.940089 2.493860 3.425398 6 7 8 9 10 6 N 0.000000 7 N 2.278183 0.000000 8 N 2.197494 1.361686 0.000000 9 N 7.976060 6.870814 6.005162 0.000000 10 N 15.530878 14.280693 13.487933 7.607551 0.000000 11 C 1.360803 1.324545 2.080775 7.943028 15.447493 12 C 1.318385 2.220797 1.354228 6.788780 14.306152 13 C 3.599050 2.427881 1.439990 4.637618 12.061022 14 C 4.291864 3.343826 2.475059 3.783130 11.381078 15 C 4.259946 3.133972 2.848523 4.753926 12.201328 16 C 4.062021 3.593123 3.374262 5.749959 13.160886 17 C 4.611233 4.107795 4.299680 6.867397 14.091545 18 C 5.314239 4.279457 4.782246 7.142871 14.129749 19 C 5.405556 3.849950 4.371261 6.354818 13.249870 20 C 4.937949 3.263085 3.456936 5.165194 12.286915 21 C 5.731538 4.552880 3.767225 2.384925 9.940222 22 C 6.703405 5.776321 4.818806 1.340549 8.905315 23 C 8.427519 7.898590 6.754683 2.312991 7.767754 24 C 8.831843 7.946449 6.953748 1.346557 6.863469 25 C 10.248391 9.244048 8.310629 2.433637 5.397940 26 C 11.248788 10.409210 9.390812 3.717974 4.835181 27 C 12.566553 11.628038 10.657959 4.857412 3.513088 28 C 12.980024 11.819597 10.972776 5.062448 2.593919 29 C 12.127133 10.809840 10.066614 4.209290 3.518431 30 C 10.758427 9.491312 8.717620 2.825102 4.839627 31 C 14.379755 13.165427 12.350700 6.456081 1.168414 32 H 2.148978 2.097458 3.122353 8.874358 16.342724 33 H 2.149931 3.246117 2.137303 6.606790 14.029234 34 H 3.895829 4.000573 3.508167 5.918140 13.349289 35 H 6.080071 5.139871 5.766517 8.111698 14.908282 36 H 6.249958 4.722866 4.207883 2.556885 9.733824 37 H 9.148420 8.794405 7.593048 3.348664 7.698248 38 H 11.090370 10.463424 9.353152 4.074377 5.638045 39 H 13.367267 12.533278 11.512522 5.823715 3.488628 40 H 12.628524 11.160977 10.528049 4.848546 3.496921 41 H 10.158016 8.744667 8.080975 2.451694 5.663490 42 H 4.220927 2.498031 2.052177 4.715643 11.897149 43 H 4.019344 3.255575 2.082947 4.519942 11.763920 11 12 13 14 15 11 C 0.000000 12 C 2.083386 0.000000 13 C 3.458511 2.528480 0.000000 14 C 4.250089 3.245985 1.548873 0.000000 15 C 3.937781 3.615437 2.528576 1.562985 0.000000 16 C 3.951344 3.671119 3.509909 2.561430 1.395964 17 C 4.280058 4.578755 4.634255 3.836945 2.405901 18 C 4.635910 5.347826 5.022652 4.368945 2.808979 19 C 4.568217 5.248502 4.346814 3.823154 2.384334 20 C 4.236609 4.481418 3.122461 2.573344 1.395057 21 C 5.605243 4.642681 2.502787 1.475161 2.478976 22 C 6.762890 5.507268 3.522697 2.569374 3.709553 23 C 8.755944 7.150147 5.541037 4.742943 5.972423 24 C 8.950912 7.584908 5.612644 4.796208 5.884553 25 C 10.305218 9.005665 6.929656 6.158337 7.158591 26 C 11.417441 9.973629 8.039887 7.296547 8.371582 27 C 12.680336 11.296705 9.278504 8.555027 9.570090 28 C 12.949586 11.747539 9.557820 8.844346 9.729544 29 C 11.983441 10.941423 8.646899 7.933644 8.709684 30 C 10.642234 9.571757 7.306045 6.561145 7.377949 31 C 14.317783 13.151770 10.927958 10.234614 11.080651 32 H 1.080962 3.125842 4.444045 5.194177 4.668432 33 H 3.144954 1.080649 2.860452 3.378165 4.049565 34 H 4.150620 3.435306 3.727693 2.773662 2.168834 35 H 5.358124 6.267588 6.085522 5.454794 3.893472 36 H 5.894067 5.272576 2.961362 2.194481 2.699022 37 H 9.584478 7.864567 6.441623 5.691752 6.940831 38 H 11.387113 9.798728 8.067126 7.337617 8.499844 39 H 13.550744 12.081598 10.154618 9.445126 10.504133 40 H 12.376782 11.488582 9.114242 8.430115 9.081571 41 H 9.932477 9.027254 6.680522 5.942771 6.631723 42 H 3.749282 3.347629 1.089170 2.178677 2.838687 43 H 4.135866 2.798653 1.094353 2.152254 3.465226 16 17 18 19 20 16 C 0.000000 17 C 1.388977 0.000000 18 C 2.432772 1.398745 0.000000 19 C 2.744858 2.358377 1.369831 0.000000 20 C 2.404491 2.756083 2.408488 1.364613 0.000000 21 C 3.617468 4.783248 5.100591 4.339529 3.041960 22 C 4.641264 5.865152 6.303356 5.627222 4.378830 23 C 6.653538 7.924731 8.541665 7.996459 6.786212 24 C 6.751966 7.926776 8.326217 7.623592 6.435760 25 C 8.065400 9.169085 9.458515 8.689962 7.555748 26 C 9.195588 10.339252 10.720511 10.012078 8.868391 27 C 10.428788 11.521114 11.818261 11.062789 9.960052 28 C 10.674355 11.672639 11.806460 10.962393 9.927342 29 C 9.720427 10.652435 10.675062 9.770296 8.775227 30 C 8.387985 9.366573 9.451855 8.569888 7.520474 31 C 12.034931 12.993229 13.070133 12.203753 11.210733 32 H 4.579259 4.601053 4.772998 4.808195 4.753434 33 H 4.046630 5.113075 6.039570 5.980205 5.113247 34 H 1.083278 2.133684 3.401105 3.826344 3.397891 35 H 3.405196 2.151880 1.087719 2.171554 3.406017 36 H 3.987858 4.938624 4.953629 3.975696 2.727678 37 H 7.526487 8.809416 9.503123 9.018730 7.819529 38 H 9.226501 10.431045 10.944562 10.322646 9.149364 39 H 11.314437 12.432314 12.788725 12.070807 10.957666 40 H 10.135799 10.974392 10.862217 9.899062 8.985516 41 H 7.705729 8.613166 8.588396 7.644914 6.633795 42 H 4.030101 4.974764 5.063026 4.141813 2.923150 43 H 4.363735 5.583893 6.072652 5.417705 4.157104 21 22 23 24 25 21 C 0.000000 22 C 1.382810 0.000000 23 C 3.807946 2.441676 0.000000 24 C 3.538672 2.229778 1.396274 0.000000 25 C 4.808655 3.602237 2.541629 1.465717 0.000000 26 C 6.031901 4.734001 3.009368 2.505129 1.402235 27 C 7.228425 5.988957 4.393218 3.773917 2.423865 28 C 7.426375 6.336471 5.213579 4.269564 2.804025 29 C 6.473246 5.543315 4.960311 3.754493 2.422620 30 C 5.107966 4.159681 3.787570 2.477537 1.402794 31 C 8.801818 7.745956 6.613631 5.695057 4.229530 32 H 6.513725 7.728014 9.786553 9.930499 11.262966 33 H 4.681372 5.298135 6.622195 7.234604 8.677537 34 H 3.915536 4.714018 6.436125 6.755028 8.130663 35 H 6.146820 7.326911 9.540253 9.294263 10.379697 36 H 1.084718 2.084520 4.471716 3.877654 4.926821 37 H 4.855687 3.505716 1.081500 2.230436 2.926843 38 H 6.211667 4.846711 2.695978 2.737735 2.163624 39 H 8.166985 6.881841 5.049818 4.652282 3.408892 40 H 6.955050 6.185640 5.908679 4.625153 3.407919 41 H 4.467722 3.759525 4.057795 2.662025 2.144738 42 H 2.694920 3.823298 5.978452 5.810479 6.999696 43 H 2.795322 3.427395 5.072891 5.295372 6.614357 26 27 28 29 30 26 C 0.000000 27 C 1.384429 0.000000 28 C 2.413288 1.403194 0.000000 29 C 2.786778 2.425430 1.403376 0.000000 30 C 2.414762 2.789317 2.414751 1.384235 0.000000 31 C 3.716044 2.450911 1.425507 2.453894 3.718815 32 H 12.409183 13.653910 13.870707 12.858313 11.532539 33 H 9.531106 10.883486 11.451964 10.756208 9.386749 34 H 9.148775 10.435587 10.819011 9.976420 8.624296 35 H 11.645348 12.707228 12.645654 11.491990 10.312373 36 H 6.259254 7.329183 7.320386 6.219115 4.920765 37 H 2.869360 4.201410 5.257582 5.291753 4.306597 38 H 1.086140 2.132595 3.391587 3.872864 3.404756 39 H 2.149323 1.084885 2.155714 3.406737 3.874173 40 H 3.871788 3.406428 2.155333 1.085043 2.148669 41 H 3.391929 3.873898 3.403619 2.150662 1.084723 42 H 8.191727 9.343794 9.474989 8.466716 7.180696 43 H 7.607328 8.865357 9.253579 8.458620 7.132094 31 32 33 34 35 31 C 0.000000 32 H 15.223833 0.000000 33 H 12.867435 4.159250 0.000000 34 H 12.206043 4.866314 3.559558 0.000000 35 H 13.874201 5.309595 6.986718 4.278739 0.000000 36 H 8.633301 6.700133 5.481333 4.525425 5.943607 37 H 6.584800 10.633421 7.228854 7.204458 10.494388 38 H 4.581533 12.412103 9.250403 9.053527 11.895151 39 H 2.668634 14.545047 11.601994 11.254582 13.682828 40 H 2.672384 13.198492 11.390826 10.491454 11.623628 41 H 4.601548 10.774720 8.953699 8.054357 9.428984 42 H 10.795842 4.591138 3.844331 4.479144 6.086126 43 H 10.628006 5.166222 2.784532 4.380622 7.143176 36 37 38 39 40 36 H 0.000000 37 H 5.550551 0.000000 38 H 6.612581 2.186711 0.000000 39 H 8.333669 4.645651 2.459872 0.000000 40 H 6.542518 6.319690 4.957842 4.299304 0.000000 41 H 4.101225 4.788571 4.294760 4.958778 2.488084 42 H 2.746320 6.938657 8.348849 10.271052 8.821922 43 H 3.417499 5.881057 7.543680 9.679052 9.012016 41 42 43 41 H 0.000000 42 H 6.455132 0.000000 43 H 6.636746 1.785405 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): 0.3466769 0.0570356 0.0542713 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 2810.8040564086 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.8006182398 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= 0.000270 -0.000088 0.000038 Rot= 1.000000 -0.000000 0.000000 -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. SCF Done: E(RM06L) = -1754.59598527 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0064 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 0.000000200 -0.000004507 0.000001102 2 9 0.000001033 -0.000003982 0.000002904 3 9 -0.000015739 0.000038807 -0.000046370 4 8 0.000016283 -0.000006024 0.000001810 5 1 -0.000018119 -0.000007392 -0.000000448 6 7 0.000002707 -0.000012117 -0.000009920 7 7 0.000004564 0.000017454 -0.000015638 8 7 0.000003729 -0.000019089 0.000012627 9 7 0.000001399 0.000001584 -0.000014630 10 7 -0.000003236 0.000011989 -0.000005202 11 6 -0.000001007 0.000002452 0.000012628 12 6 0.000002072 0.000019690 0.000007620 13 6 -0.000015984 0.000005054 -0.000000906 14 6 0.000009633 0.000005546 0.000022148 15 6 -0.000000869 0.000025644 -0.000008371 16 6 -0.000001301 0.000002729 0.000008175 17 6 -0.000004617 -0.000014928 -0.000008400 18 6 0.000000979 -0.000000403 0.000009235 19 6 -0.000006560 -0.000004106 -0.000017831 20 6 0.000002032 -0.000005207 0.000011950 21 6 0.000007623 -0.000010906 -0.000005861 22 6 -0.000003618 0.000006285 0.000010875 23 6 0.000004473 0.000006269 0.000005399 24 6 -0.000004055 -0.000011742 0.000012267 25 6 0.000001732 -0.000002255 -0.000008380 26 6 0.000000537 0.000003138 0.000002739 27 6 0.000000421 -0.000001821 0.000001057 28 6 -0.000004440 0.000017962 0.000002786 29 6 -0.000000758 -0.000001861 -0.000006061 30 6 -0.000002176 0.000003117 0.000000920 31 6 0.000000058 -0.000025274 0.000006247 32 1 0.000000074 -0.000000184 0.000001374 33 1 0.000004344 0.000000856 -0.000003530 34 1 0.000002428 -0.000001902 -0.000008448 35 1 -0.000002161 -0.000002601 -0.000000226 36 1 0.000000372 -0.000024453 0.000017189 37 1 0.000003793 0.000001375 0.000000607 38 1 0.000001820 0.000001070 0.000002706 39 1 0.000001389 0.000000622 -0.000001095 40 1 -0.000003253 -0.000000359 -0.000003118 41 1 -0.000003193 0.000000964 0.000001332 42 1 0.000010915 -0.000016397 0.000008813 43 1 0.000006477 0.000004900 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046370 RMS 0.000010133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144974 RMS 0.000017833 Search for a local minimum. Step number 9 out of a maximum of 200 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 3 4 5 6 7 8 9 DE= -5.12D-09 DEPred=-1.38D-08 R= 3.70D-01 Trust test= 3.70D-01 RLast= 1.47D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00459 0.00590 0.00979 0.01161 0.01220 Eigenvalues --- 0.01371 0.01511 0.01528 0.01702 0.01752 Eigenvalues --- 0.01765 0.01800 0.01830 0.02003 0.02034 Eigenvalues --- 0.02044 0.02050 0.02063 0.02122 0.02132 Eigenvalues --- 0.02157 0.02172 0.02173 0.02193 0.02209 Eigenvalues --- 0.02211 0.02213 0.02226 0.02268 0.02274 Eigenvalues --- 0.02325 0.02445 0.02470 0.02475 0.02886 Eigenvalues --- 0.03462 0.04790 0.05209 0.05593 0.06344 Eigenvalues --- 0.07185 0.08144 0.09472 0.12760 0.15503 Eigenvalues --- 0.15917 0.15983 0.15992 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16010 0.16025 0.16158 Eigenvalues --- 0.17035 0.18506 0.22012 0.22028 0.22137 Eigenvalues --- 0.22964 0.23135 0.23455 0.23483 0.23748 Eigenvalues --- 0.23954 0.24119 0.24610 0.24889 0.24954 Eigenvalues --- 0.24988 0.24997 0.25013 0.25096 0.25428 Eigenvalues --- 0.25649 0.26150 0.26713 0.28739 0.33967 Eigenvalues --- 0.34406 0.34725 0.34845 0.34913 0.35033 Eigenvalues --- 0.35140 0.35172 0.35278 0.35398 0.35510 Eigenvalues --- 0.35580 0.35642 0.36236 0.37095 0.37762 Eigenvalues --- 0.39745 0.40532 0.41431 0.41675 0.42261 Eigenvalues --- 0.43217 0.44244 0.44312 0.45141 0.45259 Eigenvalues --- 0.46158 0.46419 0.46671 0.47319 0.48324 Eigenvalues --- 0.48900 0.49904 0.50067 0.51385 0.52833 Eigenvalues --- 0.53108 0.53459 0.53793 0.55498 0.56480 Eigenvalues --- 0.58046 0.61775 1.22433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.79828685D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.44020 0.43316 0.35655 -0.11449 -0.02221 RFO-DIIS coefs: -0.01308 -0.01237 -0.06776 0.00000 Iteration 1 RMS(Cart)= 0.00077461 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38968 0.00001 -0.00001 0.00001 0.00001 3.38968 R2 3.21366 0.00000 0.00001 -0.00002 -0.00001 3.21365 R3 2.53855 -0.00000 0.00000 -0.00000 0.00000 2.53855 R4 2.57183 -0.00002 0.00001 -0.00005 -0.00005 2.57178 R5 1.82582 0.00002 0.00011 -0.00009 0.00002 1.82583 R6 2.68564 0.00001 -0.00002 0.00004 0.00002 2.68565 R7 2.57154 0.00000 -0.00001 0.00002 0.00001 2.57155 R8 2.49139 0.00000 0.00000 0.00001 0.00001 2.49140 R9 2.57321 0.00002 -0.00003 0.00006 0.00002 2.57324 R10 2.50303 -0.00000 0.00001 -0.00001 -0.00000 2.50303 R11 2.55912 -0.00001 0.00001 -0.00002 -0.00001 2.55911 R12 2.72119 0.00000 -0.00002 0.00003 0.00001 2.72120 R13 2.53327 -0.00000 0.00002 -0.00002 -0.00000 2.53327 R14 2.54462 0.00001 -0.00001 0.00002 0.00001 2.54463 R15 2.20798 -0.00000 0.00000 -0.00000 0.00000 2.20798 R16 2.04272 -0.00000 0.00008 -0.00009 -0.00001 2.04271 R17 2.04213 -0.00000 0.00008 -0.00009 -0.00001 2.04212 R18 2.92695 0.00001 0.00003 -0.00001 0.00001 2.92696 R19 2.05823 -0.00001 0.00005 -0.00010 -0.00004 2.05819 R20 2.06803 0.00000 0.00005 -0.00007 -0.00001 2.06801 R21 2.95361 0.00007 0.00003 0.00016 0.00018 2.95379 R22 2.78765 0.00000 0.00005 -0.00003 0.00002 2.78767 R23 2.63799 0.00002 0.00002 0.00002 0.00004 2.63803 R24 2.63628 0.00005 0.00002 0.00007 0.00009 2.63636 R25 2.62479 -0.00001 0.00001 -0.00002 -0.00002 2.62477 R26 2.04710 -0.00000 0.00006 -0.00009 -0.00003 2.04707 R27 2.64325 -0.00001 0.00000 -0.00003 -0.00003 2.64322 R28 2.58861 -0.00002 0.00001 -0.00004 -0.00003 2.58858 R29 2.05549 0.00000 0.00007 -0.00009 -0.00001 2.05548 R30 2.57874 0.00001 -0.00001 0.00002 0.00001 2.57876 R31 2.61313 0.00001 0.00001 0.00000 0.00001 2.61315 R32 2.04982 -0.00002 0.00007 -0.00011 -0.00004 2.04978 R33 2.63858 -0.00001 0.00001 -0.00001 -0.00001 2.63857 R34 2.04374 -0.00000 0.00009 -0.00010 -0.00001 2.04372 R35 2.76980 -0.00000 0.00002 -0.00002 -0.00001 2.76980 R36 2.64984 0.00000 0.00001 -0.00002 -0.00000 2.64984 R37 2.65090 0.00000 0.00001 -0.00001 -0.00000 2.65089 R38 2.61619 -0.00000 0.00001 -0.00002 -0.00001 2.61619 R39 2.05251 -0.00000 0.00007 -0.00009 -0.00001 2.05249 R40 2.65165 0.00000 0.00000 -0.00001 -0.00000 2.65165 R41 2.05014 -0.00000 0.00008 -0.00010 -0.00001 2.05012 R42 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R43 2.69382 -0.00000 0.00000 -0.00000 -0.00000 2.69382 R44 2.61582 -0.00000 0.00001 -0.00002 -0.00000 2.61582 R45 2.05044 -0.00000 0.00008 -0.00010 -0.00002 2.05042 R46 2.04983 -0.00000 0.00008 -0.00009 -0.00002 2.04981 A1 1.54658 0.00000 0.00001 0.00000 0.00001 1.54659 A2 1.88041 0.00000 0.00006 -0.00008 -0.00002 1.88039 A3 1.78154 -0.00001 0.00001 0.00002 0.00003 1.78157 A4 1.77203 -0.00001 0.00003 -0.00000 0.00003 1.77206 A5 1.91480 -0.00000 -0.00001 0.00001 -0.00001 1.91479 A6 2.09617 0.00000 0.00001 0.00003 0.00004 2.09621 A7 2.26183 0.00000 0.00000 -0.00003 -0.00003 2.26180 A8 1.95752 0.00000 0.00002 -0.00002 -0.00000 1.95752 A9 2.02570 0.00001 -0.00002 -0.00001 -0.00004 2.02567 A10 2.14495 -0.00000 0.00000 0.00002 0.00002 2.14497 A11 2.11249 -0.00000 0.00002 -0.00000 0.00002 2.11251 A12 1.93050 0.00001 0.00000 -0.00002 -0.00001 1.93049 A13 2.21720 -0.00001 0.00002 -0.00000 0.00001 2.21721 A14 2.13548 0.00000 -0.00002 0.00002 0.00000 2.13549 A15 1.95050 0.00001 -0.00002 0.00010 0.00007 1.95057 A16 1.87901 -0.00000 -0.00002 0.00013 0.00010 1.87911 A17 1.91633 -0.00001 -0.00001 -0.00005 -0.00006 1.91627 A18 1.92219 0.00001 -0.00001 0.00010 0.00008 1.92227 A19 1.88124 -0.00000 0.00001 -0.00014 -0.00013 1.88111 A20 1.91470 -0.00001 0.00006 -0.00013 -0.00007 1.91463 A21 1.81886 0.00000 -0.00004 -0.00016 -0.00020 1.81866 A22 1.93527 -0.00003 0.00003 -0.00013 -0.00010 1.93517 A23 1.95335 -0.00002 0.00001 -0.00015 -0.00014 1.95321 A24 1.89705 0.00001 -0.00001 0.00026 0.00025 1.89730 A25 1.94935 -0.00001 -0.00002 -0.00002 -0.00004 1.94931 A26 1.90815 0.00004 0.00003 0.00019 0.00022 1.90837 A27 2.09107 -0.00011 0.00003 -0.00024 -0.00022 2.09085 A28 2.10836 0.00014 -0.00002 0.00038 0.00036 2.10873 A29 2.07647 -0.00004 -0.00001 -0.00010 -0.00012 2.07635 A30 2.08591 0.00003 -0.00001 0.00012 0.00011 2.08602 A31 2.12111 -0.00001 -0.00000 0.00001 0.00001 2.12112 A32 2.07350 -0.00002 0.00002 -0.00013 -0.00012 2.07338 A33 2.07272 0.00000 -0.00000 0.00001 0.00001 2.07273 A34 2.08802 0.00000 -0.00002 0.00003 0.00001 2.08803 A35 2.12129 -0.00000 0.00002 -0.00004 -0.00002 2.12127 A36 2.03890 -0.00000 -0.00002 -0.00002 -0.00004 2.03886 A37 2.08287 0.00000 0.00000 0.00002 0.00002 2.08289 A38 2.16004 -0.00000 0.00001 0.00001 0.00002 2.16006 A39 2.15508 0.00002 0.00000 0.00008 0.00008 2.15516 A40 2.07249 0.00008 -0.00000 0.00020 0.00020 2.07269 A41 2.12254 -0.00007 -0.00001 -0.00017 -0.00018 2.12236 A42 2.08622 -0.00001 0.00001 -0.00003 -0.00002 2.08621 A43 2.23454 -0.00001 0.00003 -0.00006 -0.00003 2.23451 A44 2.04560 0.00003 -0.00002 0.00013 0.00011 2.04571 A45 2.00295 -0.00001 -0.00001 -0.00007 -0.00008 2.00287 A46 1.96411 -0.00000 -0.00002 0.00001 -0.00001 1.96410 A47 2.18407 -0.00000 0.00003 -0.00002 0.00001 2.18408 A48 2.13376 0.00000 -0.00001 0.00001 -0.00001 2.13375 A49 1.94989 0.00000 0.00000 -0.00001 -0.00000 1.94989 A50 2.10082 -0.00000 0.00001 -0.00000 0.00000 2.10082 A51 2.23244 -0.00000 -0.00001 0.00001 0.00000 2.23244 A52 2.00653 -0.00000 -0.00001 0.00002 0.00001 2.00653 A53 2.09071 0.00000 0.00001 0.00001 0.00001 2.09072 A54 2.18593 -0.00000 0.00000 -0.00002 -0.00002 2.18591 A55 2.12438 -0.00000 -0.00000 -0.00001 -0.00001 2.12437 A56 2.08486 0.00001 -0.00001 0.00003 0.00002 2.08487 A57 2.07395 -0.00000 0.00002 -0.00002 -0.00000 2.07395 A58 2.10961 0.00000 -0.00001 0.00001 0.00000 2.10961 A59 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09905 A60 2.07452 -0.00000 0.00001 -0.00001 -0.00000 2.07452 A61 2.09313 0.00000 -0.00001 0.00001 -0.00000 2.09313 A62 2.10366 -0.00000 0.00001 -0.00001 -0.00000 2.10365 A63 2.08640 0.00000 0.00000 -0.00000 0.00000 2.08640 A64 2.08711 -0.00000 0.00002 -0.00003 -0.00000 2.08710 A65 2.09604 -0.00001 -0.00001 0.00001 -0.00001 2.09603 A66 2.10004 0.00001 -0.00001 0.00002 0.00001 2.10006 A67 2.09524 0.00000 -0.00001 0.00001 0.00000 2.09525 A68 2.08530 0.00000 0.00000 -0.00000 -0.00000 2.08530 A69 2.10264 -0.00000 0.00001 -0.00001 -0.00000 2.10264 A70 2.10733 0.00000 -0.00001 0.00001 -0.00000 2.10733 A71 2.06945 0.00000 0.00000 -0.00000 -0.00000 2.06945 A72 2.10640 -0.00000 0.00001 -0.00000 0.00000 2.10640 A73 3.13959 0.00003 0.00025 0.00014 0.00039 3.13997 A74 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D1 -0.01227 -0.00000 -0.00010 -0.00007 -0.00018 -0.01244 D2 3.07659 -0.00000 -0.00014 -0.00021 -0.00036 3.07623 D3 0.00363 0.00000 0.00012 0.00006 0.00018 0.00380 D4 3.13694 0.00000 0.00004 0.00004 0.00009 3.13703 D5 -2.99105 -0.00001 -0.00006 -0.00019 -0.00025 -2.99130 D6 -0.95293 -0.00000 -0.00008 -0.00004 -0.00011 -0.95305 D7 1.18282 0.00001 -0.00001 0.00001 -0.00000 1.18282 D8 0.00458 -0.00000 -0.00003 -0.00001 -0.00004 0.00455 D9 3.13680 -0.00000 -0.00002 0.00004 0.00002 3.13682 D10 -0.01491 0.00000 0.00002 0.00003 0.00005 -0.01486 D11 3.12829 0.00000 0.00001 0.00001 0.00002 3.12831 D12 -0.01617 0.00000 -0.00002 0.00004 0.00002 -0.01615 D13 -3.01778 -0.00000 -0.00002 0.00001 -0.00001 -3.01778 D14 0.00722 -0.00000 0.00003 -0.00002 0.00001 0.00723 D15 -3.12519 -0.00000 0.00002 -0.00006 -0.00005 -3.12523 D16 0.02073 -0.00000 0.00000 -0.00005 -0.00005 0.02069 D17 -3.12238 -0.00000 0.00001 -0.00002 -0.00002 -3.12239 D18 3.00503 0.00000 -0.00000 -0.00001 -0.00001 3.00502 D19 -0.13808 0.00000 0.00000 0.00002 0.00002 -0.13806 D20 1.70399 0.00001 -0.00000 0.00023 0.00023 1.70421 D21 -0.40895 -0.00001 0.00005 -0.00004 0.00001 -0.40895 D22 -2.49261 0.00001 -0.00000 0.00008 0.00007 -2.49254 D23 -1.26631 0.00000 0.00000 0.00019 0.00019 -1.26612 D24 2.90393 -0.00001 0.00005 -0.00008 -0.00003 2.90390 D25 0.82027 0.00000 -0.00000 0.00004 0.00003 0.82031 D26 0.01772 0.00000 0.00006 0.00007 0.00013 0.01785 D27 -3.07288 0.00000 0.00009 0.00021 0.00030 -3.07258 D28 -0.01532 0.00000 0.00004 -0.00003 0.00001 -0.01530 D29 3.13381 -0.00000 -0.00002 -0.00007 -0.00009 3.13372 D30 1.19040 0.00000 0.00024 -0.00011 0.00013 1.19053 D31 -0.87409 0.00002 0.00023 0.00000 0.00023 -0.87386 D32 -2.98079 -0.00002 0.00021 -0.00040 -0.00018 -2.98098 D33 -3.00510 0.00001 0.00018 0.00018 0.00036 -3.00474 D34 1.21359 0.00003 0.00018 0.00029 0.00046 1.21406 D35 -0.89311 -0.00002 0.00016 -0.00011 0.00005 -0.89306 D36 -0.91675 0.00000 0.00025 -0.00001 0.00024 -0.91651 D37 -2.98125 0.00002 0.00024 0.00010 0.00035 -2.98090 D38 1.19524 -0.00002 0.00022 -0.00029 -0.00007 1.19517 D39 -0.09841 0.00001 0.00025 0.00015 0.00039 -0.09802 D40 -3.10931 0.00001 0.00032 -0.00018 0.00014 -3.10917 D41 1.89102 0.00000 0.00021 0.00003 0.00024 1.89126 D42 -1.11988 0.00001 0.00028 -0.00029 -0.00001 -1.11989 D43 -2.26025 0.00002 0.00020 0.00029 0.00049 -2.25976 D44 1.01204 0.00002 0.00026 -0.00003 0.00023 1.01227 D45 0.22125 0.00000 0.00005 -0.00010 -0.00005 0.22120 D46 -2.93601 -0.00000 -0.00002 -0.00031 -0.00033 -2.93634 D47 -1.81057 0.00002 0.00011 0.00020 0.00031 -1.81025 D48 1.31536 0.00001 0.00004 -0.00000 0.00003 1.31539 D49 2.37241 -0.00002 0.00011 -0.00024 -0.00012 2.37228 D50 -0.78486 -0.00002 0.00004 -0.00044 -0.00040 -0.78526 D51 -3.03035 -0.00001 0.00002 -0.00034 -0.00031 -3.03067 D52 0.03174 -0.00001 0.00006 -0.00036 -0.00029 0.03145 D53 -0.01707 -0.00000 -0.00005 0.00002 -0.00003 -0.01710 D54 3.04502 0.00000 -0.00001 -0.00000 -0.00001 3.04501 D55 -0.01000 0.00001 -0.00000 0.00012 0.00012 -0.00988 D56 3.06583 -0.00001 -0.00001 0.00026 0.00025 3.06607 D57 -3.02197 0.00001 0.00006 -0.00019 -0.00013 -3.02210 D58 0.05385 0.00000 0.00005 -0.00005 0.00000 0.05386 D59 -3.13451 0.00000 0.00002 0.00003 0.00005 -3.13447 D60 -0.04464 -0.00000 0.00001 0.00001 0.00002 -0.04462 D61 0.08441 -0.00000 -0.00002 0.00004 0.00002 0.08443 D62 -3.10891 -0.00000 -0.00003 0.00002 -0.00001 -3.10891 D63 -3.12660 0.00000 0.00001 -0.00003 -0.00001 -3.12662 D64 0.06922 -0.00000 -0.00001 -0.00002 -0.00002 0.06919 D65 0.06716 0.00000 0.00002 -0.00001 0.00001 0.06717 D66 -3.02021 0.00000 0.00000 0.00000 0.00001 -3.02020 D67 -0.02948 -0.00000 -0.00001 -0.00003 -0.00004 -0.02952 D68 3.05526 -0.00000 0.00000 -0.00004 -0.00003 3.05522 D69 3.04329 -0.00001 -0.00003 0.00021 0.00018 3.04347 D70 -0.03059 0.00000 -0.00002 0.00005 0.00003 -0.03056 D71 0.04279 0.00000 -0.00006 -0.00006 -0.00012 0.04267 D72 3.12678 -0.00000 -0.00011 -0.00021 -0.00032 3.12646 D73 -3.08346 0.00000 0.00001 0.00014 0.00015 -3.08331 D74 0.00053 0.00000 -0.00003 -0.00001 -0.00005 0.00049 D75 0.00568 -0.00000 -0.00012 -0.00003 -0.00015 0.00553 D76 3.13927 -0.00000 -0.00006 0.00002 -0.00004 3.13923 D77 -3.12686 -0.00000 -0.00003 -0.00002 -0.00005 -3.12691 D78 0.00673 0.00000 0.00003 0.00003 0.00006 0.00679 D79 -3.11707 0.00000 0.00003 0.00007 0.00010 -3.11697 D80 0.02374 0.00000 0.00002 0.00004 0.00007 0.02381 D81 0.03288 0.00000 -0.00003 0.00002 -0.00001 0.03287 D82 -3.10949 -0.00000 -0.00004 -0.00001 -0.00005 -3.10954 D83 -3.14087 -0.00000 -0.00000 -0.00003 -0.00003 -3.14091 D84 0.00374 -0.00000 0.00000 -0.00002 -0.00002 0.00372 D85 0.00150 -0.00000 0.00000 -0.00000 0.00000 0.00150 D86 -3.13708 0.00000 0.00001 0.00001 0.00002 -3.13706 D87 3.14102 0.00000 0.00000 0.00003 0.00003 3.14105 D88 -0.00061 0.00000 0.00000 0.00002 0.00002 -0.00059 D89 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D90 3.14022 0.00000 -0.00000 -0.00001 -0.00001 3.14021 D91 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D92 -3.14103 0.00000 0.00000 0.00001 0.00001 -3.14102 D93 3.13801 -0.00000 -0.00001 -0.00001 -0.00002 3.13799 D94 -0.00241 -0.00000 -0.00000 -0.00000 -0.00001 -0.00242 D95 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D96 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14123 D97 3.13997 -0.00000 -0.00001 -0.00000 -0.00001 3.13996 D98 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D99 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 3.14140 -0.00000 -0.00000 -0.00001 -0.00001 3.14139 D102 -0.00021 -0.00000 -0.00000 -0.00000 -0.00001 -0.00021 D103 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D104 -3.14127 0.00000 0.00000 0.00001 0.00001 -3.14126 D105 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D106 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 Item Value Threshold Converged? Maximum Force 0.000145 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.003927 0.000006 NO RMS Displacement 0.000775 0.000004 NO Predicted change in Energy=-1.379377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229933 5.346859 7.786823 2 9 0 0.045173 7.361190 1.091058 3 9 0 2.851907 10.172744 4.829943 4 8 0 2.580512 5.936338 5.060756 5 1 0 1.628058 5.775481 5.082640 6 7 0 4.896897 6.186974 1.611365 7 7 0 4.768225 8.224159 2.622966 8 7 0 4.642552 7.220056 3.534121 9 7 0 1.794363 7.723446 8.796676 10 7 0 0.018476 9.123585 16.060290 11 6 0 4.922262 7.542782 1.497614 12 6 0 4.707301 6.022263 2.905614 13 6 0 4.300030 7.522590 4.899676 14 6 0 2.785327 7.338749 5.165964 15 6 0 1.985756 8.102863 4.061412 16 6 0 1.302798 7.385377 3.077767 17 6 0 0.705524 8.066127 2.024640 18 6 0 0.725558 9.462778 1.951089 19 6 0 1.430947 10.122731 2.922317 20 6 0 2.068923 9.491020 3.949993 21 6 0 2.398764 7.853483 6.493273 22 6 0 2.120497 7.131159 7.639135 23 6 0 1.843198 5.501002 9.435664 24 6 0 1.648877 6.835286 9.798291 25 6 0 1.301752 7.304401 11.142817 26 6 0 1.168910 6.418200 12.221362 27 6 0 0.839565 6.880375 13.484121 28 6 0 0.635020 8.252290 13.696154 29 6 0 0.767165 9.146503 12.622663 30 6 0 1.096604 8.674401 11.363817 31 6 0 0.296205 8.732094 14.995024 32 1 0 5.067346 8.050196 0.554243 33 1 0 4.612452 5.085248 3.435518 34 1 0 1.287433 6.302227 3.074520 35 1 0 0.151517 9.963910 1.174907 36 1 0 2.332353 8.930085 6.607661 37 1 0 1.766523 4.623822 10.063598 38 1 0 1.326681 5.353259 12.077510 39 1 0 0.738736 6.189859 14.314771 40 1 0 0.609181 10.207068 12.788630 41 1 0 1.201707 9.356333 10.526841 42 1 0 4.592300 8.553816 5.093046 43 1 0 4.841692 6.852871 5.574711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325569 0.000000 3 F 5.693782 5.455442 0.000000 4 O 2.811020 4.921041 4.251360 0.000000 5 H 2.803315 4.577414 4.571387 0.966190 0.000000 6 N 6.778995 5.018838 5.516120 4.162542 4.785852 7 N 6.433289 5.039711 3.512834 3.995377 4.680456 8 N 5.235940 5.208106 3.688351 2.868894 3.684003 9 N 2.618719 7.909958 4.780422 4.215316 4.197177 10 N 9.359725 15.072645 11.629693 11.735089 11.589191 11 C 7.185045 4.897373 4.723081 4.556362 5.179531 12 C 5.515407 5.178878 4.936802 3.029067 3.779163 13 C 4.165900 5.712743 3.020801 2.344970 3.197702 14 C 3.338411 4.910581 2.854623 1.421187 1.946797 15 C 4.640460 3.624768 2.371764 2.458913 2.566625 16 C 5.214435 2.351429 3.638582 2.768485 2.591731 17 C 6.551411 1.343345 4.112727 4.155668 3.930583 18 C 7.297925 2.370495 3.648727 5.054370 4.921105 19 C 6.863727 3.591655 2.379215 4.839453 4.858439 20 C 5.649890 4.099420 1.360928 3.759160 3.909281 21 C 2.825763 5.913178 2.889806 2.400122 2.627159 22 C 1.793743 6.872932 4.204492 2.878758 2.935307 23 C 1.700589 8.736455 6.637419 4.457911 4.366972 24 C 2.568860 8.869292 6.104948 4.911241 4.833320 25 C 3.994520 10.130156 7.105122 6.363827 6.258580 26 C 4.683874 11.226561 8.459441 7.314307 7.182288 27 C 6.061683 12.427801 9.475442 8.653044 8.510429 28 C 6.775358 12.650313 9.338760 9.149791 9.017391 29 C 6.321577 11.691301 8.131777 8.412837 8.304028 30 C 5.015163 10.409592 6.929476 7.030473 6.938254 31 C 8.194954 13.973641 10.579979 10.569957 10.429322 32 H 8.226127 5.097561 5.262603 5.564297 6.124493 33 H 4.967765 5.615732 5.561165 2.737614 3.477936 34 H 4.899677 2.568800 4.528796 2.398137 2.103814 35 H 8.327929 2.606241 4.549177 6.100916 5.915529 36 H 3.773648 6.174588 2.230341 3.378908 3.573968 37 H 2.433360 9.537437 7.704528 5.235810 5.114239 38 H 4.384735 11.241715 8.836344 7.151707 7.014079 39 H 6.748957 13.293593 10.501944 9.438920 9.284118 40 H 7.160066 12.051984 8.268718 9.046840 8.947590 41 H 4.963953 9.713504 5.987014 6.593599 6.530207 42 H 4.808512 6.173704 2.391467 3.301443 4.062755 43 H 3.739357 6.585448 3.941507 2.493415 3.424959 6 7 8 9 10 6 N 0.000000 7 N 2.278160 0.000000 8 N 2.197484 1.361699 0.000000 9 N 7.975911 6.870900 6.005004 0.000000 10 N 15.530425 14.280433 13.487416 7.607512 0.000000 11 C 1.360807 1.324545 2.080806 7.943092 15.447252 12 C 1.318392 2.220800 1.354223 6.788508 14.305550 13 C 3.599043 2.427925 1.439996 4.637383 12.060439 14 C 4.291909 3.344051 2.475133 3.783130 11.381012 15 C 4.260058 3.134641 2.848850 4.754295 12.201850 16 C 4.062518 3.594383 3.374840 5.749943 13.161183 17 C 4.611899 4.109563 4.300530 6.867567 14.092186 18 C 5.314732 4.281209 4.783162 7.143506 14.130978 19 C 5.405699 3.851183 4.371982 6.355842 13.251403 20 C 4.937948 3.263766 3.457426 5.166241 12.288150 21 C 5.731574 4.553134 3.767280 2.384927 9.940157 22 C 6.703274 5.776423 4.818693 1.340548 8.905285 23 C 8.427057 7.898369 6.754239 2.312996 7.767778 24 C 8.831517 7.946357 6.953414 1.346561 6.863465 25 C 10.248038 9.243931 8.310254 2.433648 5.397941 26 C 11.248261 10.408927 9.390277 3.717974 4.835285 27 C 12.566028 11.627761 10.657419 4.857422 3.513236 28 C 12.979647 11.819462 10.972362 5.062474 2.593919 29 C 12.126919 10.809863 10.066351 4.209323 3.518286 30 C 10.758245 9.491365 8.717397 2.825136 4.839523 31 C 14.379371 13.165287 12.350274 6.456110 1.168414 32 H 2.148990 2.097463 3.122380 8.874508 16.342605 33 H 2.149940 3.246117 2.137296 6.606340 14.028458 34 H 3.896452 4.001705 3.508627 5.917763 13.349177 35 H 6.080656 5.141751 5.767497 8.112336 14.909677 36 H 6.250161 4.723304 4.208072 2.556794 9.733635 37 H 9.147837 8.794070 7.592499 3.348662 7.698302 38 H 11.089712 10.463016 9.352509 4.074357 5.638200 39 H 13.366631 12.532896 11.511885 5.823711 3.488891 40 H 12.628417 11.161107 10.527880 4.848580 3.496659 41 H 10.158000 8.744891 8.080917 2.451740 5.663326 42 H 4.220998 2.498184 2.052240 4.715383 11.896425 43 H 4.019276 3.255554 2.082904 4.519422 11.762946 11 12 13 14 15 11 C 0.000000 12 C 2.083423 0.000000 13 C 3.458556 2.528465 0.000000 14 C 4.250284 3.245966 1.548881 0.000000 15 C 3.938251 3.615462 2.528887 1.563081 0.000000 16 C 3.952491 3.671288 3.510211 2.561373 1.395985 17 C 4.281650 4.579051 4.634839 3.837001 2.405989 18 C 4.637279 5.348134 5.023479 4.369161 2.809080 19 C 4.568938 5.248677 4.347680 3.823461 2.384369 20 C 4.236902 4.481522 3.123212 2.573732 1.395102 21 C 5.605461 4.642629 2.502769 1.475172 2.479258 22 C 6.762958 5.507034 3.522530 2.569371 3.709780 23 C 8.755693 7.149570 5.540580 4.742917 5.972654 24 C 8.950801 7.584455 5.612257 4.796191 5.884898 25 C 10.305090 9.005174 6.929220 6.158324 7.159030 26 C 11.417141 9.972969 8.039320 7.296496 8.371984 27 C 12.680046 11.296041 9.277928 8.554989 9.570563 28 C 12.949450 11.747010 9.557342 8.844350 9.730112 29 C 11.983467 10.941050 8.646546 7.933682 8.710291 30 C 10.642283 9.571424 7.305732 6.561184 7.378508 31 C 14.317645 13.151227 10.927468 10.234625 11.081263 32 H 1.080957 3.125875 4.444090 5.194395 4.668962 33 H 3.144985 1.080644 2.860420 3.378031 4.049355 34 H 4.151818 3.435463 3.727764 2.773482 2.168848 35 H 5.359666 6.267942 6.086388 5.454995 3.893564 36 H 5.894474 5.272661 2.961420 2.194545 2.699595 37 H 9.584107 7.863876 6.441087 5.691714 6.941040 38 H 11.386677 9.797950 8.066480 7.337526 8.500149 39 H 13.550344 12.080830 10.153964 9.445060 10.504571 40 H 12.376920 11.488306 9.113966 8.430178 9.082234 41 H 9.932696 9.027087 6.680359 5.942853 6.632322 42 H 3.749427 3.347663 1.089147 2.178728 2.839313 43 H 4.135843 2.798580 1.094346 2.152159 3.465390 16 17 18 19 20 16 C 0.000000 17 C 1.388968 0.000000 18 C 2.432736 1.398730 0.000000 19 C 2.744758 2.358322 1.369816 0.000000 20 C 2.404466 2.756113 2.408535 1.364620 0.000000 21 C 3.617450 4.783405 5.101067 4.340263 3.042795 22 C 4.641049 5.865054 6.303663 5.627908 4.379654 23 C 6.653251 7.924484 8.541876 7.997126 6.787031 24 C 6.751874 7.926823 8.326752 7.624553 6.436766 25 C 8.065456 9.169344 9.459305 8.691162 7.556890 26 C 9.195579 10.339415 10.721218 10.013213 8.869486 27 C 10.428893 11.521444 11.819163 11.064100 9.961244 28 C 10.674625 11.673212 11.807626 10.963924 9.928655 29 C 9.720777 10.653126 10.676340 9.771916 8.776587 30 C 8.388249 9.367132 9.452971 8.571369 7.521773 31 C 12.035276 12.993918 13.071437 12.205399 11.212101 32 H 4.580610 4.603022 4.774693 4.809009 4.753697 33 H 4.046281 5.112758 6.039391 5.980099 5.113223 34 H 1.083264 2.133590 3.401012 3.826227 3.397879 35 H 3.405167 2.151872 1.087711 2.171545 3.406049 36 H 3.988265 4.939340 4.954716 3.977021 2.728965 37 H 7.526159 8.809088 9.503258 9.019341 7.820309 38 H 9.226345 10.430996 10.945039 10.323579 9.150329 39 H 11.314490 12.432570 12.789558 12.072060 10.958818 40 H 10.136267 10.975263 10.863692 9.900836 8.986940 41 H 7.706074 8.613840 8.589619 7.646483 6.635144 42 H 4.030809 4.975940 5.064563 4.143393 2.924441 43 H 4.363721 5.584163 6.073287 5.418520 4.157859 21 22 23 24 25 21 C 0.000000 22 C 1.382817 0.000000 23 C 3.807950 2.441685 0.000000 24 C 3.538672 2.229781 1.396270 0.000000 25 C 4.808657 3.602242 2.541610 1.465714 0.000000 26 C 6.031880 4.733987 3.009323 2.505115 1.402233 27 C 7.228415 5.988952 4.393171 3.773905 2.423864 28 C 7.426394 6.336487 5.213545 4.269561 2.804025 29 C 6.473286 5.543345 4.960291 3.754493 2.422616 30 C 5.108006 4.159713 3.787563 2.477544 1.402792 31 C 8.801845 7.745975 6.613593 5.695054 4.229530 32 H 6.513994 7.728146 9.786377 9.930477 11.262940 33 H 4.681176 5.297734 6.621433 7.233967 8.676857 34 H 3.915269 4.713474 6.435448 6.754546 8.130312 35 H 6.147280 7.327183 9.540411 9.294791 10.380524 36 H 1.084696 2.084455 4.471631 3.877556 4.926726 37 H 4.855683 3.505718 1.081492 2.230426 2.926812 38 H 6.211617 4.846674 2.695916 2.737710 2.163615 39 H 8.166955 6.881818 5.049756 4.652260 3.408882 40 H 6.955105 6.185676 5.908658 4.625150 3.407907 41 H 4.467793 3.759577 4.057801 2.662034 2.144728 42 H 2.694940 3.823131 5.977924 5.810027 6.999177 43 H 2.795152 3.426980 5.072029 5.294620 6.613536 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413284 1.403192 0.000000 29 C 2.786769 2.425425 1.403376 0.000000 30 C 2.414757 2.789316 2.414753 1.384234 0.000000 31 C 3.716036 2.450904 1.425506 2.453902 3.718821 32 H 12.408984 13.653731 13.870696 12.858469 11.532707 33 H 9.530256 10.882627 11.451235 10.755634 9.386220 34 H 9.148345 10.435259 10.818850 9.976353 8.624156 35 H 11.646086 12.708200 12.646939 11.493402 10.313579 36 H 6.259137 7.329080 7.320319 6.219075 4.920718 37 H 2.869299 4.201340 5.257523 5.291708 4.306571 38 H 1.086133 2.132586 3.391576 3.872848 3.404743 39 H 2.149314 1.084878 2.155706 3.406726 3.874164 40 H 3.871771 3.406416 2.155325 1.085035 2.148660 41 H 3.391917 3.873889 3.403615 2.150657 1.084715 42 H 8.191052 9.343102 9.474410 8.466290 7.180320 43 H 7.606328 8.864341 9.252691 8.457904 7.131438 31 32 33 34 35 31 C 0.000000 32 H 15.223828 0.000000 33 H 12.866687 4.159278 0.000000 34 H 12.205949 4.867745 3.559088 0.000000 35 H 13.875660 5.311582 6.986534 4.278640 0.000000 36 H 8.633246 6.700617 5.481251 4.525548 5.944717 37 H 6.584732 10.633124 7.227978 7.203734 10.494457 38 H 4.581517 12.411758 9.249440 9.052950 11.895624 39 H 2.668621 14.544754 11.601034 11.254196 13.683724 40 H 2.672391 13.198771 11.390343 10.491508 11.625281 41 H 4.601550 10.775058 8.953335 8.054316 9.430309 42 H 10.795248 4.591300 3.844317 4.479536 6.087753 43 H 10.627098 5.166199 2.784455 4.380288 7.143850 36 37 38 39 40 36 H 0.000000 37 H 5.550456 0.000000 38 H 6.612435 2.186636 0.000000 39 H 8.333546 4.645566 2.459861 0.000000 40 H 6.542506 6.319642 4.957819 4.299286 0.000000 41 H 4.101221 4.788556 4.294740 4.958761 2.488077 42 H 2.746452 6.938030 8.348088 10.270270 8.821592 43 H 3.417394 5.880087 7.542581 9.677937 9.011404 41 42 43 41 H 0.000000 42 H 6.454942 0.000000 43 H 6.636294 1.785333 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): 0.3466069 0.0570322 0.0542707 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 2810.7261185683 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7226803507 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.000148 -0.000010 -0.000031 Rot= 1.000000 0.000003 -0.000005 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1754.59598537 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0064 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 0.000015186 -0.000005360 0.000003661 2 9 0.000002608 -0.000005653 0.000002819 3 9 -0.000005323 -0.000021217 -0.000012727 4 8 -0.000009776 -0.000013859 0.000001500 5 1 -0.000010989 -0.000008795 -0.000003447 6 7 0.000009295 -0.000019924 -0.000010513 7 7 -0.000004323 0.000024759 -0.000004498 8 7 -0.000001344 0.000002132 0.000008117 9 7 -0.000000629 0.000001854 -0.000011307 10 7 -0.000002580 -0.000001811 -0.000000062 11 6 -0.000010685 -0.000014179 0.000036426 12 6 0.000000936 0.000026673 -0.000010768 13 6 -0.000024911 0.000011005 -0.000007336 14 6 0.000010284 -0.000000346 0.000018635 15 6 0.000005956 0.000033142 -0.000009689 16 6 0.000002031 0.000003913 0.000004984 17 6 -0.000005604 -0.000013537 -0.000005699 18 6 -0.000000948 0.000003763 0.000002499 19 6 -0.000011466 -0.000014308 -0.000020974 20 6 0.000019309 -0.000008943 0.000040717 21 6 0.000014847 -0.000010128 -0.000029603 22 6 -0.000000206 0.000007056 0.000010937 23 6 -0.000010018 0.000009330 -0.000001774 24 6 0.000004919 -0.000007683 0.000012601 25 6 0.000003039 -0.000002364 -0.000007881 26 6 0.000000155 0.000004159 0.000002995 27 6 0.000001498 0.000001305 -0.000004199 28 6 -0.000003488 0.000000918 0.000009009 29 6 -0.000001381 -0.000001843 -0.000003967 30 6 -0.000003204 -0.000000950 0.000004343 31 6 -0.000001534 0.000005677 -0.000005478 32 1 0.000002349 0.000000654 -0.000000929 33 1 0.000004184 -0.000002048 -0.000003989 34 1 0.000003400 -0.000009085 -0.000006511 35 1 -0.000003655 0.000000755 -0.000004131 36 1 -0.000002653 0.000008879 0.000000344 37 1 0.000001480 -0.000002737 0.000002591 38 1 0.000002031 -0.000003581 0.000002203 39 1 0.000000767 -0.000003098 0.000002784 40 1 -0.000004196 0.000005144 -0.000002074 41 1 -0.000002731 0.000005085 -0.000002545 42 1 0.000008996 0.000010894 -0.000002305 43 1 0.000008377 0.000004350 0.000005241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040717 RMS 0.000010405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035005 RMS 0.000007524 Search for a local minimum. Step number 10 out of a maximum of 200 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 3 4 5 6 7 8 9 10 DE= -9.26D-08 DEPred=-1.38D-07 R= 6.72D-01 Trust test= 6.72D-01 RLast= 1.82D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00498 0.00635 0.00924 0.01166 0.01220 Eigenvalues --- 0.01369 0.01493 0.01544 0.01709 0.01752 Eigenvalues --- 0.01795 0.01816 0.01830 0.01996 0.02009 Eigenvalues --- 0.02044 0.02050 0.02074 0.02122 0.02132 Eigenvalues --- 0.02154 0.02172 0.02173 0.02192 0.02198 Eigenvalues --- 0.02210 0.02213 0.02221 0.02268 0.02276 Eigenvalues --- 0.02326 0.02437 0.02469 0.02484 0.02866 Eigenvalues --- 0.03432 0.04944 0.05395 0.05587 0.06388 Eigenvalues --- 0.07290 0.08106 0.09404 0.12755 0.15547 Eigenvalues --- 0.15821 0.15971 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16031 0.16211 Eigenvalues --- 0.17008 0.20080 0.21650 0.22015 0.22200 Eigenvalues --- 0.22964 0.23020 0.23363 0.23536 0.23747 Eigenvalues --- 0.23943 0.24092 0.24854 0.24918 0.24981 Eigenvalues --- 0.24996 0.25007 0.25088 0.25196 0.25407 Eigenvalues --- 0.26116 0.26685 0.27246 0.28452 0.33755 Eigenvalues --- 0.34128 0.34814 0.34908 0.34953 0.35020 Eigenvalues --- 0.35139 0.35167 0.35224 0.35427 0.35445 Eigenvalues --- 0.35594 0.35643 0.36230 0.36565 0.37277 Eigenvalues --- 0.39805 0.40338 0.41431 0.41663 0.42258 Eigenvalues --- 0.43545 0.44211 0.44424 0.45144 0.45292 Eigenvalues --- 0.46159 0.46476 0.46670 0.48301 0.48462 Eigenvalues --- 0.49357 0.49657 0.49958 0.51660 0.51898 Eigenvalues --- 0.53066 0.53697 0.54467 0.55250 0.56455 Eigenvalues --- 0.57386 0.61779 1.22432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.23291761D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61339 0.35050 0.10075 -0.04426 0.02698 RFO-DIIS coefs: 0.00642 -0.00211 -0.01328 -0.03839 0.00000 Iteration 1 RMS(Cart)= 0.00054223 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38968 0.00001 -0.00001 0.00002 0.00001 3.38970 R2 3.21365 0.00000 0.00001 0.00000 0.00001 3.21366 R3 2.53855 -0.00000 0.00000 -0.00000 -0.00000 2.53855 R4 2.57178 -0.00002 0.00003 -0.00005 -0.00002 2.57176 R5 1.82583 0.00001 0.00004 -0.00001 0.00003 1.82586 R6 2.68565 0.00002 -0.00005 0.00005 0.00000 2.68566 R7 2.57155 -0.00000 -0.00002 0.00001 -0.00001 2.57154 R8 2.49140 -0.00001 -0.00001 -0.00000 -0.00002 2.49138 R9 2.57324 -0.00000 -0.00005 0.00003 -0.00002 2.57322 R10 2.50303 -0.00000 0.00001 -0.00001 0.00000 2.50303 R11 2.55911 0.00000 0.00002 -0.00001 0.00001 2.55912 R12 2.72120 -0.00001 -0.00001 -0.00001 -0.00001 2.72119 R13 2.53327 -0.00000 0.00001 -0.00001 -0.00001 2.53326 R14 2.54463 0.00001 -0.00001 0.00002 0.00001 2.54464 R15 2.20798 -0.00000 0.00000 -0.00000 -0.00000 2.20798 R16 2.04271 0.00000 0.00004 -0.00004 0.00000 2.04272 R17 2.04212 0.00000 0.00004 -0.00004 0.00000 2.04212 R18 2.92696 -0.00001 0.00002 -0.00005 -0.00003 2.92693 R19 2.05819 0.00001 0.00004 -0.00002 0.00002 2.05821 R20 2.06801 0.00001 0.00003 -0.00002 0.00001 2.06803 R21 2.95379 -0.00001 -0.00001 0.00004 0.00004 2.95383 R22 2.78767 -0.00002 -0.00000 -0.00004 -0.00005 2.78762 R23 2.63803 0.00001 -0.00001 0.00001 0.00000 2.63803 R24 2.63636 -0.00004 -0.00002 -0.00003 -0.00005 2.63631 R25 2.62477 0.00000 0.00001 -0.00001 0.00000 2.62477 R26 2.04707 0.00001 0.00004 -0.00003 0.00001 2.04709 R27 2.64322 0.00001 0.00001 -0.00000 0.00001 2.64323 R28 2.58858 -0.00000 0.00001 -0.00002 -0.00000 2.58857 R29 2.05548 0.00001 0.00004 -0.00003 0.00001 2.05549 R30 2.57876 0.00002 -0.00001 0.00003 0.00002 2.57878 R31 2.61315 0.00001 -0.00000 0.00002 0.00002 2.61316 R32 2.04978 0.00001 0.00004 -0.00002 0.00002 2.04980 R33 2.63857 -0.00000 0.00001 -0.00002 -0.00001 2.63856 R34 2.04372 0.00000 0.00004 -0.00003 0.00001 2.04373 R35 2.76980 -0.00000 0.00001 -0.00001 -0.00000 2.76980 R36 2.64984 0.00000 0.00001 -0.00000 0.00000 2.64984 R37 2.65089 0.00000 0.00001 0.00000 0.00001 2.65090 R38 2.61619 0.00000 0.00001 -0.00001 -0.00000 2.61619 R39 2.05249 0.00000 0.00004 -0.00003 0.00001 2.05250 R40 2.65165 0.00000 0.00000 0.00000 0.00001 2.65165 R41 2.05012 0.00000 0.00004 -0.00003 0.00001 2.05013 R42 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R43 2.69382 -0.00000 0.00000 -0.00001 -0.00000 2.69381 R44 2.61582 -0.00000 0.00001 -0.00001 -0.00000 2.61582 R45 2.05042 0.00000 0.00004 -0.00003 0.00001 2.05043 R46 2.04981 0.00000 0.00004 -0.00003 0.00001 2.04983 A1 1.54659 0.00000 -0.00000 0.00000 0.00000 1.54659 A2 1.88039 0.00001 0.00007 -0.00001 0.00005 1.88045 A3 1.78157 -0.00002 -0.00002 -0.00004 -0.00006 1.78151 A4 1.77206 -0.00002 -0.00001 -0.00004 -0.00005 1.77201 A5 1.91479 0.00000 0.00000 0.00000 0.00001 1.91480 A6 2.09621 -0.00001 -0.00001 -0.00001 -0.00002 2.09619 A7 2.26180 0.00001 0.00001 -0.00000 0.00001 2.26182 A8 1.95752 0.00000 0.00001 0.00001 0.00001 1.95753 A9 2.02567 0.00002 0.00002 0.00005 0.00007 2.02574 A10 2.14497 -0.00001 -0.00001 -0.00002 -0.00004 2.14493 A11 2.11251 -0.00001 -0.00001 -0.00002 -0.00003 2.11248 A12 1.93049 0.00001 0.00001 0.00002 0.00003 1.93052 A13 2.21721 -0.00001 0.00001 -0.00005 -0.00004 2.21717 A14 2.13549 0.00000 -0.00001 0.00002 0.00001 2.13549 A15 1.95057 -0.00001 -0.00004 0.00001 -0.00003 1.95055 A16 1.87911 -0.00001 -0.00007 -0.00001 -0.00007 1.87904 A17 1.91627 0.00001 0.00002 0.00001 0.00003 1.91630 A18 1.92227 0.00001 -0.00004 0.00006 0.00002 1.92229 A19 1.88111 0.00001 0.00007 0.00000 0.00007 1.88118 A20 1.91463 -0.00000 0.00006 -0.00008 -0.00002 1.91461 A21 1.81866 0.00003 0.00009 0.00007 0.00015 1.81881 A22 1.93517 -0.00000 0.00002 -0.00002 -0.00000 1.93516 A23 1.95321 -0.00000 0.00004 0.00005 0.00008 1.95330 A24 1.89730 -0.00002 -0.00009 -0.00004 -0.00013 1.89717 A25 1.94931 -0.00001 0.00004 -0.00005 -0.00002 1.94929 A26 1.90837 0.00001 -0.00008 -0.00000 -0.00009 1.90828 A27 2.09085 0.00001 0.00005 -0.00004 0.00001 2.09086 A28 2.10873 -0.00002 -0.00011 0.00006 -0.00005 2.10868 A29 2.07635 0.00001 0.00004 -0.00001 0.00003 2.07639 A30 2.08602 0.00000 -0.00005 0.00005 0.00000 2.08602 A31 2.12112 0.00000 -0.00001 0.00003 0.00002 2.12113 A32 2.07338 -0.00001 0.00006 -0.00008 -0.00002 2.07336 A33 2.07273 -0.00000 -0.00000 0.00001 0.00000 2.07273 A34 2.08803 0.00001 -0.00001 0.00003 0.00002 2.08805 A35 2.12127 -0.00001 0.00002 -0.00004 -0.00002 2.12125 A36 2.03886 -0.00001 0.00001 -0.00001 -0.00000 2.03886 A37 2.08289 0.00001 -0.00001 0.00002 0.00001 2.08290 A38 2.16006 -0.00000 0.00000 -0.00001 -0.00001 2.16005 A39 2.15516 0.00001 -0.00002 0.00005 0.00003 2.15519 A40 2.07269 -0.00001 -0.00006 0.00003 -0.00003 2.07267 A41 2.12236 0.00002 0.00005 0.00000 0.00005 2.12241 A42 2.08621 -0.00001 0.00000 -0.00004 -0.00004 2.08617 A43 2.23451 0.00001 -0.00000 0.00006 0.00006 2.23458 A44 2.04571 -0.00001 -0.00005 0.00000 -0.00005 2.04566 A45 2.00287 -0.00001 0.00005 -0.00006 -0.00001 2.00285 A46 1.96410 -0.00000 0.00000 -0.00001 -0.00001 1.96409 A47 2.18408 0.00001 -0.00001 0.00003 0.00001 2.18409 A48 2.13375 -0.00000 0.00002 -0.00001 0.00000 2.13375 A49 1.94989 0.00000 0.00000 0.00000 0.00000 1.94989 A50 2.10082 -0.00000 -0.00000 -0.00001 -0.00001 2.10081 A51 2.23244 -0.00000 0.00000 0.00000 0.00001 2.23245 A52 2.00653 -0.00000 -0.00001 0.00000 -0.00001 2.00653 A53 2.09072 0.00000 -0.00000 0.00000 0.00000 2.09072 A54 2.18591 0.00000 0.00001 -0.00000 0.00000 2.18591 A55 2.12437 0.00000 0.00000 0.00000 0.00001 2.12437 A56 2.08487 0.00000 -0.00001 0.00002 0.00000 2.08487 A57 2.07395 -0.00000 0.00001 -0.00002 -0.00001 2.07394 A58 2.10961 0.00000 -0.00001 0.00001 0.00000 2.10962 A59 2.09905 0.00000 0.00000 0.00001 0.00001 2.09906 A60 2.07452 -0.00000 0.00001 -0.00002 -0.00001 2.07450 A61 2.09313 0.00000 -0.00001 0.00001 0.00000 2.09313 A62 2.10365 -0.00000 0.00001 -0.00001 -0.00001 2.10365 A63 2.08640 0.00000 -0.00000 0.00001 0.00000 2.08640 A64 2.08710 -0.00000 0.00001 -0.00002 -0.00001 2.08709 A65 2.09603 0.00000 -0.00000 0.00001 0.00000 2.09603 A66 2.10006 -0.00000 -0.00001 0.00001 0.00000 2.10006 A67 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09525 A68 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A69 2.10264 -0.00000 0.00001 -0.00001 -0.00001 2.10263 A70 2.10733 0.00000 -0.00000 0.00001 0.00001 2.10734 A71 2.06945 0.00000 -0.00000 0.00001 0.00001 2.06946 A72 2.10640 -0.00000 0.00000 -0.00002 -0.00001 2.10639 A73 3.13997 -0.00001 -0.00011 0.00010 -0.00001 3.13997 A74 3.14151 -0.00000 -0.00000 -0.00000 -0.00001 3.14150 D1 -0.01244 0.00001 0.00015 -0.00000 0.00014 -0.01230 D2 3.07623 0.00001 0.00022 0.00003 0.00024 3.07648 D3 0.00380 -0.00001 -0.00015 -0.00001 -0.00015 0.00365 D4 3.13703 -0.00000 -0.00006 -0.00000 -0.00006 3.13697 D5 -2.99130 0.00001 0.00001 0.00009 0.00010 -2.99120 D6 -0.95305 -0.00001 -0.00004 0.00007 0.00003 -0.95301 D7 1.18282 0.00000 -0.00010 0.00008 -0.00002 1.18280 D8 0.00455 0.00000 0.00005 -0.00003 0.00002 0.00457 D9 3.13682 -0.00000 -0.00003 0.00000 -0.00003 3.13680 D10 -0.01486 -0.00000 -0.00003 -0.00001 -0.00005 -0.01491 D11 3.12831 -0.00000 -0.00002 0.00001 -0.00000 3.12830 D12 -0.01615 -0.00000 0.00002 -0.00007 -0.00005 -0.01619 D13 -3.01778 -0.00000 -0.00001 -0.00002 -0.00004 -3.01782 D14 0.00723 -0.00000 -0.00005 0.00006 0.00002 0.00725 D15 -3.12523 0.00000 0.00003 0.00003 0.00006 -3.12517 D16 0.02069 0.00000 0.00001 0.00005 0.00006 0.02075 D17 -3.12239 0.00000 -0.00001 0.00003 0.00002 -3.12237 D18 3.00502 0.00000 0.00004 0.00001 0.00005 3.00507 D19 -0.13806 -0.00000 0.00003 -0.00002 0.00001 -0.13805 D20 1.70421 -0.00001 -0.00000 -0.00007 -0.00007 1.70414 D21 -0.40895 -0.00000 0.00011 -0.00014 -0.00003 -0.40898 D22 -2.49254 0.00000 0.00007 -0.00005 0.00002 -2.49252 D23 -1.26612 -0.00000 -0.00004 -0.00002 -0.00006 -1.26618 D24 2.90390 -0.00000 0.00007 -0.00009 -0.00002 2.90388 D25 0.82031 0.00000 0.00003 0.00000 0.00003 0.82034 D26 0.01785 -0.00000 -0.00010 0.00001 -0.00009 0.01776 D27 -3.07258 -0.00001 -0.00017 -0.00002 -0.00019 -3.07277 D28 -0.01530 -0.00000 -0.00001 -0.00001 -0.00003 -0.01533 D29 3.13372 0.00000 0.00005 -0.00001 0.00004 3.13375 D30 1.19053 0.00000 0.00022 -0.00003 0.00019 1.19072 D31 -0.87386 0.00000 0.00020 -0.00003 0.00017 -0.87369 D32 -2.98098 0.00001 0.00034 0.00004 0.00038 -2.98060 D33 -3.00474 -0.00001 0.00009 0.00001 0.00010 -3.00464 D34 1.21406 -0.00000 0.00006 0.00001 0.00008 1.21414 D35 -0.89306 0.00000 0.00020 0.00008 0.00028 -0.89278 D36 -0.91651 -0.00000 0.00018 -0.00006 0.00012 -0.91639 D37 -2.98090 -0.00000 0.00015 -0.00005 0.00010 -2.98080 D38 1.19517 0.00001 0.00030 0.00001 0.00031 1.19548 D39 -0.09802 -0.00000 0.00002 0.00002 0.00004 -0.09798 D40 -3.10917 -0.00000 0.00014 -0.00002 0.00012 -3.10905 D41 1.89126 0.00001 0.00008 0.00006 0.00015 1.89140 D42 -1.11989 0.00002 0.00020 0.00003 0.00023 -1.11966 D43 -2.25976 -0.00000 0.00002 -0.00003 -0.00001 -2.25977 D44 1.01227 -0.00000 0.00014 -0.00006 0.00007 1.01235 D45 0.22120 0.00001 -0.00008 0.00000 -0.00008 0.22112 D46 -2.93634 0.00001 0.00008 0.00001 0.00009 -2.93625 D47 -1.81025 -0.00002 -0.00024 -0.00008 -0.00032 -1.81057 D48 1.31539 -0.00001 -0.00007 -0.00007 -0.00015 1.31524 D49 2.37228 0.00001 -0.00009 0.00000 -0.00009 2.37220 D50 -0.78526 0.00001 0.00007 0.00001 0.00008 -0.78518 D51 -3.03067 0.00000 0.00014 -0.00009 0.00005 -3.03062 D52 0.03145 -0.00000 0.00016 -0.00016 -0.00001 0.03144 D53 -0.01710 -0.00000 0.00002 -0.00006 -0.00004 -0.01713 D54 3.04501 -0.00000 0.00003 -0.00012 -0.00009 3.04492 D55 -0.00988 0.00001 -0.00004 0.00011 0.00007 -0.00981 D56 3.06607 -0.00000 -0.00012 0.00002 -0.00010 3.06598 D57 -3.02210 0.00001 0.00007 0.00008 0.00015 -3.02195 D58 0.05386 0.00000 -0.00001 -0.00001 -0.00001 0.05384 D59 -3.13447 0.00000 -0.00002 0.00002 0.00001 -3.13446 D60 -0.04462 0.00000 -0.00002 0.00005 0.00003 -0.04459 D61 0.08443 0.00000 -0.00003 0.00009 0.00006 0.08449 D62 -3.10891 0.00000 -0.00003 0.00011 0.00008 -3.10883 D63 -3.12662 0.00000 0.00000 0.00005 0.00005 -3.12657 D64 0.06919 -0.00000 0.00002 -0.00001 0.00001 0.06920 D65 0.06717 0.00000 0.00000 0.00003 0.00003 0.06720 D66 -3.02020 -0.00000 0.00002 -0.00003 -0.00001 -3.02022 D67 -0.02952 -0.00000 0.00001 -0.00009 -0.00008 -0.02960 D68 3.05522 -0.00000 -0.00001 -0.00004 -0.00004 3.05518 D69 3.04347 -0.00001 -0.00009 -0.00001 -0.00010 3.04337 D70 -0.03056 0.00000 -0.00000 0.00008 0.00008 -0.03048 D71 0.04267 0.00000 0.00013 0.00010 0.00023 0.04290 D72 3.12646 0.00001 0.00021 0.00013 0.00034 3.12680 D73 -3.08331 0.00000 -0.00003 0.00009 0.00007 -3.08324 D74 0.00049 0.00000 0.00005 0.00013 0.00017 0.00066 D75 0.00553 0.00001 0.00013 0.00001 0.00014 0.00567 D76 3.13923 0.00000 0.00007 0.00001 0.00007 3.13930 D77 -3.12691 0.00000 0.00003 0.00001 0.00004 -3.12688 D78 0.00679 -0.00000 -0.00003 0.00000 -0.00003 0.00676 D79 -3.11697 -0.00000 -0.00004 0.00004 -0.00000 -3.11697 D80 0.02381 -0.00000 -0.00003 0.00004 0.00001 0.02382 D81 0.03287 0.00000 0.00002 0.00005 0.00007 0.03294 D82 -3.10954 0.00000 0.00004 0.00004 0.00008 -3.10946 D83 -3.14091 0.00000 0.00002 -0.00001 0.00001 -3.14090 D84 0.00372 0.00000 0.00001 -0.00001 0.00000 0.00372 D85 0.00150 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 D86 -3.13706 -0.00000 -0.00001 -0.00000 -0.00001 -3.13707 D87 3.14105 -0.00000 -0.00001 0.00001 -0.00001 3.14104 D88 -0.00059 -0.00000 -0.00001 0.00001 -0.00000 -0.00059 D89 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00133 D90 3.14021 0.00000 0.00000 0.00000 0.00001 3.14022 D91 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D92 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D93 3.13799 0.00000 0.00001 0.00000 0.00001 3.13800 D94 -0.00242 0.00000 0.00000 -0.00000 0.00000 -0.00242 D95 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D96 -3.14123 -0.00000 -0.00001 -0.00000 -0.00001 -3.14124 D97 3.13996 0.00000 0.00000 0.00000 0.00001 3.13997 D98 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D99 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D100 -3.14099 -0.00000 -0.00000 -0.00000 -0.00001 -3.14099 D101 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D102 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D103 0.00029 0.00000 -0.00000 0.00000 -0.00000 0.00029 D104 -3.14126 -0.00000 -0.00000 -0.00000 -0.00001 -3.14126 D105 -3.14129 0.00000 0.00000 0.00000 0.00001 -3.14128 D106 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001990 0.000006 NO RMS Displacement 0.000542 0.000004 NO Predicted change in Energy=-3.285574D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230497 5.346568 7.787190 2 9 0 0.044762 7.361309 1.091632 3 9 0 2.852758 10.172179 4.830093 4 8 0 2.580743 5.935920 5.060762 5 1 0 1.628272 5.775086 5.082768 6 7 0 4.896413 6.187654 1.610581 7 7 0 4.767753 8.224571 2.622826 8 7 0 4.642458 7.220184 3.533708 9 7 0 1.794819 7.723249 8.796766 10 7 0 0.017648 9.124061 16.059950 11 6 0 4.921580 7.543497 1.497261 12 6 0 4.707144 6.022582 2.904823 13 6 0 4.300300 7.522295 4.899441 14 6 0 2.785686 7.338307 5.166047 15 6 0 1.985967 8.102580 4.061683 16 6 0 1.302738 7.385231 3.078124 17 6 0 0.705380 8.066109 2.025127 18 6 0 0.725643 9.462766 1.951637 19 6 0 1.431355 10.122543 2.922746 20 6 0 2.069372 9.490701 3.950326 21 6 0 2.399371 7.853083 6.493385 22 6 0 2.121082 7.130861 7.639316 23 6 0 1.843336 5.500850 9.435923 24 6 0 1.649102 6.835173 9.798430 25 6 0 1.301762 7.304414 11.142857 26 6 0 1.168671 6.418311 12.221454 27 6 0 0.839116 6.880606 13.484115 28 6 0 0.634601 8.252550 13.696004 29 6 0 0.766990 9.146667 12.622458 30 6 0 1.096639 8.674444 11.363713 31 6 0 0.295564 8.732476 14.994767 32 1 0 5.066402 8.051199 0.554003 33 1 0 4.612532 5.085394 3.434465 34 1 0 1.287251 6.302075 3.074791 35 1 0 0.151555 9.964050 1.175577 36 1 0 2.333024 8.929706 6.607706 37 1 0 1.766457 4.623710 10.063897 38 1 0 1.326407 5.353342 12.077729 39 1 0 0.738095 6.190151 14.314801 40 1 0 0.609024 10.207259 12.788301 41 1 0 1.201922 9.356316 10.526704 42 1 0 4.592576 8.553503 5.092955 43 1 0 4.842232 6.852467 5.574161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325784 0.000000 3 F 5.693695 5.455449 0.000000 4 O 2.811302 4.921070 4.251246 0.000000 5 H 2.803605 4.577420 4.571394 0.966205 0.000000 6 N 6.779752 5.018495 5.515272 4.162866 4.786130 7 N 6.433602 5.039486 3.511754 3.995556 4.680559 8 N 5.236421 5.207922 3.687535 2.869129 3.684184 9 N 2.618715 7.909664 4.780271 4.215441 4.197244 10 N 9.359739 15.071781 11.629535 11.735239 11.589145 11 C 7.185516 4.897049 4.722052 4.556574 5.179673 12 C 5.516185 5.178577 4.936049 3.029384 3.779438 13 C 4.166170 5.712699 3.020277 2.345099 3.197825 14 C 3.338511 4.910606 2.854505 1.421188 1.946845 15 C 4.640561 3.624771 2.371713 2.458929 2.566669 16 C 5.214613 2.351431 3.638549 2.768511 2.591744 17 C 6.551584 1.343343 4.112737 4.155691 3.930608 18 C 7.298037 2.370512 3.648753 5.054374 4.921148 19 C 6.863774 3.591661 2.379249 4.839424 4.858483 20 C 5.649896 4.099450 1.360918 3.759127 3.909320 21 C 2.825787 5.913118 2.889690 2.400171 2.627262 22 C 1.793751 6.872872 4.204366 2.878908 2.935460 23 C 1.700593 8.736325 6.637313 4.458149 4.367084 24 C 2.568862 8.868994 6.104815 4.911426 4.833393 25 C 3.994523 10.129680 7.104974 6.363996 6.258605 26 C 4.683888 11.226102 8.459308 7.314517 7.182327 27 C 6.061696 12.427216 9.475299 8.653240 8.510439 28 C 6.775374 12.649601 9.338606 9.149953 9.017375 29 C 6.321584 11.690555 8.131609 8.412957 8.303993 30 C 5.015168 10.408959 6.929312 7.030596 6.938241 31 C 8.194969 13.972837 10.579820 10.570110 10.429286 32 H 8.226567 5.097241 5.261533 5.564512 6.124634 33 H 4.968754 5.615441 5.560573 2.737956 3.478273 34 H 4.899940 2.568788 4.528753 2.398181 2.103802 35 H 8.328059 2.606284 4.549209 6.100939 5.915594 36 H 3.773669 6.174389 2.230195 3.378928 3.574037 37 H 2.433362 9.537307 7.704432 5.236059 5.114334 38 H 4.384763 11.241391 8.836242 7.151963 7.014162 39 H 6.748970 13.293025 10.501810 9.439132 9.284133 40 H 7.160070 12.051136 8.268533 9.046926 8.947528 41 H 4.963968 9.712860 5.986841 6.593692 6.530193 42 H 4.808612 6.173696 2.390852 3.301552 4.062856 43 H 3.739838 6.585416 3.941083 2.493586 3.425165 6 7 8 9 10 6 N 0.000000 7 N 2.278206 0.000000 8 N 2.197505 1.361689 0.000000 9 N 7.976164 6.870749 6.005156 0.000000 10 N 15.530908 14.280367 13.487786 7.607526 0.000000 11 C 1.360802 1.324546 2.080759 7.943030 15.447286 12 C 1.318383 2.220800 1.354228 6.788881 14.306220 13 C 3.599058 2.427896 1.439989 4.637560 12.060835 14 C 4.291912 3.343953 2.475093 3.783136 11.381040 15 C 4.259758 3.134250 2.848565 4.754097 12.201480 16 C 4.062311 3.594178 3.374688 5.749718 13.160653 17 C 4.611420 4.109164 4.300231 6.867279 14.091433 18 C 5.313944 4.280453 4.782631 7.143167 14.130126 19 C 5.404790 3.850169 4.371286 6.355536 13.250723 20 C 4.937275 3.262913 3.456817 5.165969 12.287676 21 C 5.731549 4.552852 3.767186 2.384933 9.940179 22 C 6.703562 5.776351 4.818852 1.340545 8.905300 23 C 8.427869 7.898681 6.754802 2.312992 7.767788 24 C 8.832055 7.946427 6.953788 1.346567 6.863475 25 C 10.248559 9.243956 8.310626 2.433654 5.397950 26 C 11.248995 10.409113 9.390801 3.717985 4.835286 27 C 12.566728 11.627899 10.657923 4.857433 3.513236 28 C 12.980150 11.819433 10.972737 5.062489 2.593917 29 C 12.127215 10.809672 10.066577 4.209332 3.518291 30 C 10.758532 9.491184 8.717608 2.825146 4.839526 31 C 14.379860 13.165234 12.350644 6.456123 1.168414 32 H 2.148966 2.097446 3.122332 8.874343 16.342440 33 H 2.149912 3.246118 2.137306 6.606970 14.029493 34 H 3.896544 4.001768 3.508695 5.917631 13.348777 35 H 6.079809 5.140973 5.766957 8.111968 14.908657 36 H 6.249886 4.722752 4.207780 2.556792 9.733635 37 H 9.148831 8.794516 7.593183 3.348667 7.698321 38 H 11.090636 10.463365 9.353159 4.074382 5.638197 39 H 13.367454 12.533127 11.512471 5.823724 3.488900 40 H 12.628553 11.160778 10.527996 4.848584 3.496675 41 H 10.158097 8.744557 8.080986 2.451759 5.663326 42 H 4.220958 2.498084 2.052189 4.715398 11.896658 43 H 4.019314 3.255549 2.082925 4.519975 11.763865 11 12 13 14 15 11 C 0.000000 12 C 2.083362 0.000000 13 C 3.458506 2.528470 0.000000 14 C 4.250193 3.245962 1.548866 0.000000 15 C 3.937850 3.615180 2.528776 1.563101 0.000000 16 C 3.952239 3.671080 3.510179 2.561398 1.395987 17 C 4.281134 4.578644 4.634745 3.837023 2.405991 18 C 4.636372 5.347503 5.023261 4.369157 2.809060 19 C 4.567840 5.247933 4.347351 3.823426 2.384329 20 C 4.236062 4.480934 3.122896 2.573690 1.395075 21 C 5.605234 4.642665 2.502721 1.475148 2.479178 22 C 6.762980 5.507397 3.522659 2.569395 3.709710 23 C 8.756161 7.150446 5.540992 4.743007 5.972588 24 C 8.950992 7.585101 5.612583 4.796242 5.884731 25 C 10.305231 9.005828 6.929571 6.158363 7.158787 26 C 11.417473 9.973817 8.039761 7.296568 8.371774 27 C 12.680324 11.296870 9.278372 8.555050 9.570303 28 C 12.949528 11.747679 9.557727 8.844386 9.729790 29 C 11.983355 10.941534 8.646841 7.933686 8.709931 30 C 10.642185 9.571884 7.306005 6.561190 7.378183 31 C 14.317695 13.151895 10.927858 10.234655 11.080910 32 H 1.080959 3.125814 4.444039 5.194308 4.668570 33 H 3.144923 1.080645 2.860442 3.378070 4.049156 34 H 4.151876 3.435502 3.727834 2.773524 2.168866 35 H 5.358704 6.267285 6.086166 5.455000 3.893552 36 H 5.893967 5.272491 2.961276 2.194501 2.699411 37 H 9.584739 7.864911 6.441566 5.691819 6.940987 38 H 11.387201 9.798953 8.066983 7.337638 8.500019 39 H 13.550735 12.081764 10.154453 9.445135 10.504332 40 H 12.376646 11.488658 9.114201 8.430154 9.081822 41 H 9.932422 9.027372 6.680544 5.942837 6.631973 42 H 3.749317 3.347628 1.089157 2.178736 2.839236 43 H 4.135812 2.798629 1.094353 2.152203 3.465346 16 17 18 19 20 16 C 0.000000 17 C 1.388969 0.000000 18 C 2.432727 1.398736 0.000000 19 C 2.744734 2.358322 1.369813 0.000000 20 C 2.404468 2.756144 2.408557 1.364630 0.000000 21 C 3.617388 4.783337 5.100972 4.340158 3.042669 22 C 4.640998 5.864982 6.303548 5.627781 4.379516 23 C 6.653176 7.924355 8.541695 7.996954 6.786883 24 C 6.751669 7.926541 8.326414 7.624254 6.436519 25 C 8.065138 9.168907 9.458801 8.690735 7.556558 26 C 9.195292 10.339002 10.720733 10.012808 8.869183 27 C 10.428530 11.520924 11.818565 11.063608 9.960886 28 C 10.674175 11.672580 11.806907 10.963338 9.928233 29 C 9.720288 10.652456 10.675582 9.771292 8.776129 30 C 8.387821 9.366555 9.452315 8.570821 7.521356 31 C 12.034777 12.993212 13.070637 12.204754 11.211645 32 H 4.580379 4.602493 4.773688 4.807804 4.752827 33 H 4.046105 5.112410 6.038880 5.979517 5.112778 34 H 1.083272 2.133584 3.401006 3.826207 3.397883 35 H 3.405175 2.151892 1.087719 2.171544 3.406071 36 H 3.988087 4.939135 4.954473 3.976783 2.728716 37 H 7.526092 8.808962 9.503079 9.019175 7.820173 38 H 9.226159 10.430704 10.944680 10.323276 9.150104 39 H 11.314147 12.432070 12.788978 12.071588 10.958479 40 H 10.135709 10.974503 10.862833 9.900130 8.986427 41 H 7.705626 8.613245 8.588943 7.645909 6.634702 42 H 4.030811 4.975883 5.064367 4.143068 2.924123 43 H 4.363720 5.584095 6.073109 5.418256 4.157628 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.807980 2.441696 0.000000 24 C 3.538696 2.229792 1.396265 0.000000 25 C 4.808677 3.602251 2.541608 1.465714 0.000000 26 C 6.031913 4.734006 3.009334 2.505121 1.402235 27 C 7.228445 5.988968 4.393181 3.773912 2.423869 28 C 7.426419 6.336504 5.213557 4.269573 2.804037 29 C 6.473296 5.543352 4.960293 3.754499 2.422621 30 C 5.108017 4.159720 3.787563 2.477548 1.402795 31 C 8.801866 7.745990 6.613604 5.695063 4.229540 32 H 6.513722 7.728104 9.786775 9.930564 11.262950 33 H 4.681365 5.298304 6.622579 7.234894 8.677820 34 H 3.915255 4.713496 6.435464 6.754440 8.130104 35 H 6.147190 7.327067 9.540210 9.294413 10.379947 36 H 1.084707 2.084462 4.471651 3.877569 4.926730 37 H 4.855717 3.505733 1.081497 2.230429 2.926819 38 H 6.211671 4.846710 2.695943 2.737729 2.163626 39 H 8.166990 6.881837 5.049766 4.652267 3.408889 40 H 6.955102 6.185676 5.908659 4.625155 3.407914 41 H 4.467802 3.759590 4.057812 2.662051 2.144741 42 H 2.694798 3.823106 5.978159 5.810180 6.999356 43 H 2.795313 3.427393 5.072815 5.295359 6.614345 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413288 1.403194 0.000000 29 C 2.786768 2.425425 1.403378 0.000000 30 C 2.414756 2.789315 2.414757 1.384233 0.000000 31 C 3.716039 2.450907 1.425504 2.453905 3.718823 32 H 12.409193 13.653865 13.870602 12.858173 11.532446 33 H 9.531423 10.883791 11.452248 10.756456 9.387000 34 H 9.148171 10.435016 10.818524 9.975988 8.623845 35 H 11.645522 12.707496 12.646092 11.492517 10.312826 36 H 6.259153 7.329091 7.320324 6.219066 4.920713 37 H 2.869319 4.201360 5.257545 5.291721 4.306579 38 H 1.086139 2.132583 3.391581 3.872853 3.404752 39 H 2.149314 1.084883 2.155716 3.406735 3.874168 40 H 3.871776 3.406424 2.155335 1.085041 2.148660 41 H 3.391926 3.873893 3.403618 2.150653 1.084721 42 H 8.191316 9.343372 9.474628 8.466425 7.180432 43 H 7.607236 8.865275 9.253579 8.458690 7.132180 31 32 33 34 35 31 C 0.000000 32 H 15.223690 0.000000 33 H 12.867712 4.159215 0.000000 34 H 12.205578 4.867832 3.559097 0.000000 35 H 13.874708 5.310469 6.985999 4.278654 0.000000 36 H 8.633246 6.700034 5.481273 4.525436 5.944468 37 H 6.584753 10.633693 7.229292 7.203760 10.494254 38 H 4.581517 12.412182 9.250752 9.052874 11.895202 39 H 2.668633 14.545010 11.602304 11.253974 13.683038 40 H 2.672403 13.198290 11.391041 10.491079 11.624275 41 H 4.601549 10.774614 8.953931 8.053985 9.429537 42 H 10.795472 4.591178 3.844317 4.479630 6.087542 43 H 10.628003 5.166160 2.784530 4.380374 7.143665 36 37 38 39 40 36 H 0.000000 37 H 5.550483 0.000000 38 H 6.612474 2.186670 0.000000 39 H 8.333563 4.645584 2.459848 0.000000 40 H 6.542482 6.319656 4.957829 4.299305 0.000000 41 H 4.101211 4.788575 4.294762 4.958771 2.488062 42 H 2.746192 6.938334 8.348410 10.270583 8.821674 43 H 3.417494 5.880942 7.543526 9.678914 9.012130 41 42 43 41 H 0.000000 42 H 6.454972 0.000000 43 H 6.636927 1.785332 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): 0.3466207 0.0570327 0.0542716 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 2810.7497663072 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7463281422 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= 0.000374 -0.000216 0.000174 Rot= 1.000000 0.000004 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. EnCoef did 1 forward-backward iterations SCF Done: E(RM06L) = -1754.59598539 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0064 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 0.000001937 -0.000001839 -0.000005173 2 9 0.000002845 -0.000003793 0.000003244 3 9 -0.000011577 -0.000004230 -0.000011432 4 8 -0.000000705 -0.000009972 0.000006563 5 1 0.000006128 0.000001224 -0.000000067 6 7 0.000003111 -0.000002648 -0.000003970 7 7 0.000006082 0.000007353 -0.000015185 8 7 0.000000181 -0.000018380 0.000013294 9 7 0.000003015 0.000002457 -0.000007996 10 7 -0.000002616 -0.000001378 0.000000513 11 6 -0.000003877 0.000008844 0.000001036 12 6 0.000003351 0.000013445 0.000011849 13 6 -0.000014813 -0.000000038 -0.000004979 14 6 0.000001100 0.000010442 0.000007540 15 6 -0.000001608 0.000010220 -0.000006364 16 6 -0.000001585 -0.000001348 0.000004425 17 6 -0.000001383 -0.000011730 -0.000003532 18 6 -0.000001094 0.000004720 -0.000000221 19 6 -0.000009759 -0.000010224 -0.000009438 20 6 0.000014144 0.000000696 0.000017212 21 6 0.000005276 -0.000008036 -0.000010249 22 6 -0.000003276 0.000004642 0.000009344 23 6 0.000003453 0.000005254 0.000000348 24 6 -0.000001789 -0.000005767 0.000007662 25 6 0.000000859 -0.000000453 -0.000005899 26 6 0.000001039 0.000000841 0.000001089 27 6 0.000000498 0.000000932 -0.000001240 28 6 -0.000002556 -0.000000355 0.000005514 29 6 -0.000002126 0.000000537 -0.000001553 30 6 -0.000002158 -0.000000204 0.000000675 31 6 -0.000001778 0.000005410 -0.000005005 32 1 0.000000293 0.000001476 -0.000001700 33 1 0.000003551 -0.000000616 0.000000429 34 1 0.000002513 -0.000004047 -0.000002887 35 1 -0.000001861 -0.000002120 -0.000000553 36 1 -0.000001763 0.000000314 0.000002529 37 1 0.000003216 0.000000257 0.000001289 38 1 0.000002141 0.000000407 0.000001558 39 1 0.000001143 -0.000000004 0.000000200 40 1 -0.000003623 0.000001140 -0.000001920 41 1 -0.000002696 0.000001700 -0.000000412 42 1 0.000002659 0.000001178 0.000001973 43 1 0.000004108 0.000003693 0.000001488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018380 RMS 0.000005720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017107 RMS 0.000003057 Search for a local minimum. Step number 11 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 DE= -2.88D-08 DEPred=-3.29D-08 R= 8.76D-01 Trust test= 8.76D-01 RLast= 1.15D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00590 0.00635 0.00974 0.01161 0.01217 Eigenvalues --- 0.01378 0.01502 0.01520 0.01711 0.01752 Eigenvalues --- 0.01797 0.01824 0.01833 0.02005 0.02018 Eigenvalues --- 0.02044 0.02050 0.02109 0.02122 0.02131 Eigenvalues --- 0.02160 0.02172 0.02173 0.02185 0.02209 Eigenvalues --- 0.02213 0.02217 0.02253 0.02267 0.02316 Eigenvalues --- 0.02351 0.02442 0.02472 0.02513 0.02892 Eigenvalues --- 0.03386 0.05029 0.05480 0.05768 0.06541 Eigenvalues --- 0.07238 0.08158 0.09314 0.12758 0.15442 Eigenvalues --- 0.15764 0.15917 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16010 0.16028 0.16186 Eigenvalues --- 0.17017 0.19939 0.21868 0.22037 0.22194 Eigenvalues --- 0.22898 0.22964 0.23237 0.23547 0.23715 Eigenvalues --- 0.23823 0.23946 0.24855 0.24955 0.24986 Eigenvalues --- 0.24995 0.25009 0.25082 0.25207 0.25667 Eigenvalues --- 0.26309 0.26663 0.28396 0.28792 0.33643 Eigenvalues --- 0.34104 0.34802 0.34882 0.34916 0.35016 Eigenvalues --- 0.35136 0.35151 0.35184 0.35325 0.35454 Eigenvalues --- 0.35622 0.35644 0.36225 0.36793 0.37077 Eigenvalues --- 0.39730 0.39948 0.41432 0.41653 0.42257 Eigenvalues --- 0.43502 0.44209 0.44433 0.45135 0.45242 Eigenvalues --- 0.46152 0.46458 0.46670 0.48288 0.48450 Eigenvalues --- 0.49405 0.49769 0.50059 0.51491 0.52733 Eigenvalues --- 0.53262 0.53702 0.53779 0.55313 0.56464 Eigenvalues --- 0.58553 0.62549 1.22433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.97388231D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07864 -0.01752 0.00752 -0.04359 -0.02506 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014047 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38970 0.00000 0.00000 0.00000 0.00000 3.38970 R2 3.21366 0.00000 0.00000 0.00000 0.00000 3.21366 R3 2.53855 -0.00000 0.00000 -0.00001 -0.00001 2.53854 R4 2.57176 -0.00001 -0.00000 -0.00003 -0.00004 2.57173 R5 1.82586 -0.00000 0.00000 -0.00000 0.00000 1.82587 R6 2.68566 0.00001 -0.00001 0.00003 0.00002 2.68568 R7 2.57154 0.00000 -0.00000 0.00001 0.00001 2.57155 R8 2.49138 0.00001 -0.00000 0.00001 0.00001 2.49139 R9 2.57322 0.00002 -0.00001 0.00004 0.00003 2.57325 R10 2.50303 -0.00000 0.00000 -0.00001 -0.00001 2.50302 R11 2.55912 -0.00001 0.00000 -0.00002 -0.00002 2.55910 R12 2.72119 -0.00000 0.00000 -0.00001 -0.00001 2.72118 R13 2.53326 -0.00001 -0.00000 -0.00001 -0.00001 2.53325 R14 2.54464 0.00001 0.00000 0.00001 0.00001 2.54466 R15 2.20798 0.00000 -0.00000 0.00000 0.00000 2.20798 R16 2.04272 0.00000 -0.00000 0.00001 0.00001 2.04272 R17 2.04212 0.00000 -0.00000 0.00001 0.00001 2.04213 R18 2.92693 -0.00000 -0.00000 -0.00003 -0.00003 2.92691 R19 2.05821 0.00000 -0.00000 0.00001 0.00001 2.05821 R20 2.06803 0.00000 -0.00000 0.00001 0.00001 2.06804 R21 2.95383 0.00001 0.00003 0.00000 0.00003 2.95386 R22 2.78762 -0.00001 -0.00001 -0.00003 -0.00003 2.78759 R23 2.63803 0.00000 0.00000 0.00001 0.00001 2.63804 R24 2.63631 -0.00000 0.00000 -0.00002 -0.00002 2.63629 R25 2.62477 -0.00000 -0.00000 -0.00000 -0.00000 2.62477 R26 2.04709 0.00000 -0.00000 0.00001 0.00001 2.04709 R27 2.64323 0.00000 -0.00000 0.00001 0.00001 2.64324 R28 2.58857 -0.00001 -0.00000 -0.00001 -0.00001 2.58856 R29 2.05549 0.00000 -0.00000 0.00001 0.00001 2.05550 R30 2.57878 0.00001 0.00000 0.00002 0.00002 2.57879 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04980 0.00000 -0.00000 0.00001 0.00001 2.04981 R33 2.63856 -0.00000 -0.00000 -0.00000 -0.00001 2.63855 R34 2.04373 0.00000 -0.00000 0.00001 0.00000 2.04374 R35 2.76980 -0.00000 0.00000 -0.00001 -0.00001 2.76979 R36 2.64984 0.00000 -0.00000 0.00000 0.00000 2.64984 R37 2.65090 0.00000 -0.00000 0.00000 0.00000 2.65090 R38 2.61619 0.00000 -0.00000 0.00000 0.00000 2.61619 R39 2.05250 0.00000 -0.00000 0.00001 0.00000 2.05251 R40 2.65165 0.00000 -0.00000 0.00000 0.00000 2.65166 R41 2.05013 0.00000 -0.00000 0.00001 0.00001 2.05014 R42 2.65200 0.00000 -0.00000 0.00000 0.00000 2.65200 R43 2.69381 -0.00000 0.00000 -0.00001 -0.00001 2.69381 R44 2.61582 -0.00000 -0.00000 -0.00000 -0.00000 2.61582 R45 2.05043 0.00000 -0.00000 0.00001 0.00001 2.05044 R46 2.04983 0.00000 -0.00000 0.00001 0.00001 2.04983 A1 1.54659 -0.00000 0.00000 -0.00001 -0.00001 1.54658 A2 1.88045 -0.00000 0.00001 -0.00002 -0.00002 1.88043 A3 1.78151 0.00000 -0.00000 0.00000 0.00000 1.78151 A4 1.77201 0.00000 -0.00000 0.00001 0.00001 1.77202 A5 1.91480 -0.00000 0.00000 -0.00002 -0.00001 1.91478 A6 2.09619 0.00000 0.00000 0.00001 0.00001 2.09620 A7 2.26182 0.00000 -0.00000 0.00001 0.00000 2.26182 A8 1.95753 -0.00000 0.00000 -0.00001 -0.00001 1.95752 A9 2.02574 -0.00000 0.00000 -0.00001 -0.00001 2.02573 A10 2.14493 0.00000 -0.00000 0.00000 -0.00000 2.14493 A11 2.11248 0.00000 -0.00000 0.00001 0.00001 2.11248 A12 1.93052 0.00000 -0.00000 0.00001 0.00001 1.93053 A13 2.21717 -0.00000 0.00000 -0.00002 -0.00002 2.21715 A14 2.13549 0.00000 -0.00000 0.00001 0.00001 2.13550 A15 1.95055 0.00000 0.00000 0.00002 0.00002 1.95056 A16 1.87904 -0.00000 -0.00000 -0.00000 -0.00001 1.87904 A17 1.91630 -0.00000 -0.00000 -0.00001 -0.00001 1.91630 A18 1.92229 0.00000 0.00000 0.00001 0.00002 1.92231 A19 1.88118 0.00000 -0.00000 0.00002 0.00002 1.88119 A20 1.91461 -0.00000 -0.00000 -0.00004 -0.00004 1.91457 A21 1.81881 0.00000 0.00001 0.00000 0.00001 1.81882 A22 1.93516 0.00000 -0.00001 0.00003 0.00002 1.93518 A23 1.95330 -0.00001 0.00001 -0.00004 -0.00003 1.95327 A24 1.89717 -0.00000 0.00000 -0.00001 -0.00001 1.89717 A25 1.94929 0.00000 0.00000 -0.00001 -0.00001 1.94928 A26 1.90828 0.00000 -0.00001 0.00003 0.00003 1.90831 A27 2.09086 -0.00001 -0.00002 0.00000 -0.00002 2.09084 A28 2.10868 0.00001 0.00002 -0.00000 0.00002 2.10870 A29 2.07639 0.00000 -0.00000 0.00000 0.00000 2.07639 A30 2.08602 0.00000 0.00001 0.00001 0.00002 2.08603 A31 2.12113 0.00000 0.00000 0.00002 0.00002 2.12115 A32 2.07336 -0.00000 -0.00001 -0.00003 -0.00004 2.07332 A33 2.07273 -0.00000 0.00000 -0.00000 -0.00000 2.07273 A34 2.08805 0.00000 0.00000 0.00001 0.00001 2.08806 A35 2.12125 -0.00000 -0.00000 -0.00001 -0.00001 2.12124 A36 2.03886 -0.00000 -0.00000 -0.00002 -0.00002 2.03884 A37 2.08290 0.00000 0.00000 0.00003 0.00003 2.08293 A38 2.16005 -0.00000 0.00000 -0.00001 -0.00001 2.16005 A39 2.15519 0.00001 0.00001 0.00003 0.00004 2.15523 A40 2.07267 0.00001 0.00001 0.00001 0.00002 2.07269 A41 2.12241 -0.00000 -0.00001 0.00001 0.00001 2.12241 A42 2.08617 -0.00001 -0.00001 -0.00002 -0.00003 2.08614 A43 2.23458 -0.00001 0.00000 -0.00002 -0.00002 2.23455 A44 2.04566 0.00001 -0.00000 0.00003 0.00003 2.04569 A45 2.00285 0.00000 -0.00000 -0.00001 -0.00001 2.00284 A46 1.96409 0.00000 -0.00000 0.00001 0.00001 1.96411 A47 2.18409 -0.00001 -0.00000 -0.00003 -0.00003 2.18406 A48 2.13375 0.00001 0.00000 0.00001 0.00002 2.13377 A49 1.94989 0.00000 -0.00000 0.00001 0.00001 1.94990 A50 2.10081 -0.00000 -0.00000 -0.00000 -0.00001 2.10081 A51 2.23245 -0.00000 0.00000 -0.00001 -0.00000 2.23245 A52 2.00653 -0.00000 0.00000 -0.00000 -0.00000 2.00652 A53 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A54 2.18591 0.00000 -0.00000 0.00001 0.00000 2.18591 A55 2.12437 0.00000 -0.00000 0.00000 0.00000 2.12438 A56 2.08487 0.00000 0.00000 0.00001 0.00001 2.08488 A57 2.07394 -0.00000 0.00000 -0.00001 -0.00001 2.07393 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.09906 0.00000 -0.00000 0.00001 0.00001 2.09907 A60 2.07450 -0.00000 0.00000 -0.00001 -0.00001 2.07449 A61 2.09313 0.00000 -0.00000 0.00000 0.00000 2.09314 A62 2.10365 -0.00000 0.00000 -0.00001 -0.00001 2.10364 A63 2.08640 0.00000 -0.00000 0.00001 0.00001 2.08641 A64 2.08709 -0.00000 0.00000 -0.00001 -0.00001 2.08709 A65 2.09603 0.00000 0.00000 0.00001 0.00001 2.09604 A66 2.10006 -0.00000 -0.00000 0.00000 0.00000 2.10006 A67 2.09525 0.00000 -0.00000 0.00000 0.00000 2.09525 A68 2.08530 0.00000 -0.00000 0.00001 0.00001 2.08531 A69 2.10263 -0.00000 0.00000 -0.00001 -0.00001 2.10262 A70 2.10734 0.00000 -0.00000 0.00000 0.00000 2.10734 A71 2.06946 0.00000 -0.00000 0.00001 0.00001 2.06947 A72 2.10639 -0.00000 0.00000 -0.00001 -0.00001 2.10637 A73 3.13997 -0.00001 -0.00001 -0.00018 -0.00019 3.13978 A74 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D1 -0.01230 -0.00000 0.00001 -0.00002 -0.00001 -0.01231 D2 3.07648 0.00000 0.00001 -0.00000 0.00001 3.07648 D3 0.00365 0.00000 -0.00001 0.00003 0.00002 0.00367 D4 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13696 D5 -2.99120 0.00000 -0.00002 0.00005 0.00003 -2.99117 D6 -0.95301 -0.00000 -0.00002 0.00005 0.00003 -0.95298 D7 1.18280 0.00000 -0.00003 0.00009 0.00005 1.18285 D8 0.00457 0.00000 -0.00000 0.00007 0.00007 0.00463 D9 3.13680 -0.00000 -0.00000 -0.00002 -0.00002 3.13677 D10 -0.01491 0.00000 0.00000 -0.00000 -0.00000 -0.01491 D11 3.12830 -0.00000 -0.00000 -0.00004 -0.00004 3.12827 D12 -0.01619 0.00000 -0.00000 0.00009 0.00009 -0.01610 D13 -3.01782 0.00000 -0.00001 0.00011 0.00010 -3.01772 D14 0.00725 -0.00000 0.00000 -0.00010 -0.00010 0.00715 D15 -3.12517 -0.00000 0.00000 -0.00001 -0.00001 -3.12518 D16 0.02075 -0.00000 0.00000 -0.00006 -0.00006 0.02069 D17 -3.12237 -0.00000 0.00000 -0.00003 -0.00003 -3.12240 D18 3.00507 -0.00000 0.00001 -0.00008 -0.00007 3.00500 D19 -0.13805 -0.00000 0.00001 -0.00005 -0.00004 -0.13808 D20 1.70414 -0.00000 0.00003 -0.00009 -0.00006 1.70408 D21 -0.40898 -0.00000 0.00003 -0.00012 -0.00009 -0.40907 D22 -2.49252 0.00000 0.00003 -0.00006 -0.00003 -2.49255 D23 -1.26618 -0.00000 0.00002 -0.00007 -0.00005 -1.26623 D24 2.90388 -0.00000 0.00002 -0.00009 -0.00008 2.90381 D25 0.82034 0.00000 0.00002 -0.00004 -0.00002 0.82032 D26 0.01776 0.00000 -0.00001 0.00000 -0.00000 0.01775 D27 -3.07277 -0.00000 -0.00000 -0.00001 -0.00002 -3.07278 D28 -0.01533 0.00000 -0.00000 0.00002 0.00002 -0.01531 D29 3.13375 0.00000 -0.00000 0.00002 0.00002 3.13377 D30 1.19072 0.00000 0.00001 0.00002 0.00003 1.19075 D31 -0.87369 0.00000 0.00002 -0.00001 0.00001 -0.87368 D32 -2.98060 -0.00000 0.00002 -0.00003 -0.00001 -2.98061 D33 -3.00464 0.00000 0.00001 0.00003 0.00005 -3.00460 D34 1.21414 0.00000 0.00002 0.00001 0.00003 1.21416 D35 -0.89278 -0.00000 0.00002 -0.00002 0.00001 -0.89277 D36 -0.91639 0.00000 0.00001 0.00001 0.00002 -0.91637 D37 -2.98080 0.00000 0.00002 -0.00002 -0.00000 -2.98080 D38 1.19548 -0.00000 0.00002 -0.00005 -0.00002 1.19545 D39 -0.09798 -0.00000 0.00002 0.00005 0.00006 -0.09792 D40 -3.10905 -0.00000 0.00001 0.00004 0.00004 -3.10900 D41 1.89140 0.00000 0.00002 0.00006 0.00008 1.89148 D42 -1.11966 -0.00000 0.00001 0.00005 0.00006 -1.11960 D43 -2.25977 0.00000 0.00002 0.00006 0.00008 -2.25969 D44 1.01235 0.00000 0.00001 0.00005 0.00006 1.01240 D45 0.22112 -0.00000 -0.00005 -0.00009 -0.00014 0.22097 D46 -2.93625 -0.00000 -0.00004 -0.00009 -0.00012 -2.93637 D47 -1.81057 -0.00000 -0.00007 -0.00006 -0.00013 -1.81070 D48 1.31524 -0.00000 -0.00005 -0.00005 -0.00010 1.31514 D49 2.37220 -0.00000 -0.00007 -0.00006 -0.00013 2.37207 D50 -0.78518 -0.00000 -0.00005 -0.00006 -0.00010 -0.78528 D51 -3.03062 -0.00000 -0.00001 -0.00003 -0.00004 -3.03065 D52 0.03144 -0.00000 -0.00001 -0.00009 -0.00010 0.03134 D53 -0.01713 -0.00000 0.00000 -0.00002 -0.00002 -0.01715 D54 3.04492 -0.00000 -0.00000 -0.00008 -0.00008 3.04485 D55 -0.00981 -0.00000 0.00001 0.00001 0.00002 -0.00979 D56 3.06598 0.00000 0.00000 0.00004 0.00004 3.06601 D57 -3.02195 0.00000 0.00000 0.00000 0.00000 -3.02194 D58 0.05384 0.00000 -0.00001 0.00003 0.00002 0.05386 D59 -3.13446 -0.00000 0.00000 -0.00001 -0.00000 -3.13446 D60 -0.04459 -0.00000 0.00000 -0.00001 -0.00001 -0.04460 D61 0.08449 0.00000 0.00000 0.00005 0.00005 0.08454 D62 -3.10883 0.00000 0.00000 0.00005 0.00005 -3.10879 D63 -3.12657 -0.00000 0.00000 0.00002 0.00002 -3.12655 D64 0.06920 -0.00000 0.00000 -0.00000 0.00000 0.06921 D65 0.06720 0.00000 0.00000 0.00002 0.00002 0.06722 D66 -3.02022 0.00000 0.00001 0.00000 0.00001 -3.02021 D67 -0.02960 0.00000 -0.00001 -0.00001 -0.00002 -0.02962 D68 3.05518 0.00000 -0.00001 0.00001 -0.00000 3.05518 D69 3.04337 0.00000 0.00001 0.00001 0.00002 3.04339 D70 -0.03048 -0.00000 0.00001 -0.00001 -0.00000 -0.03048 D71 0.04290 -0.00000 0.00004 -0.00005 -0.00001 0.04289 D72 3.12680 -0.00000 0.00004 -0.00004 0.00001 3.12681 D73 -3.08324 -0.00000 0.00002 -0.00006 -0.00003 -3.08327 D74 0.00066 -0.00000 0.00002 -0.00004 -0.00002 0.00064 D75 0.00567 -0.00000 0.00001 -0.00004 -0.00003 0.00564 D76 3.13930 -0.00000 0.00001 -0.00003 -0.00002 3.13928 D77 -3.12688 -0.00000 0.00000 -0.00000 -0.00000 -3.12688 D78 0.00676 0.00000 -0.00000 0.00000 0.00000 0.00676 D79 -3.11697 0.00000 0.00001 0.00004 0.00005 -3.11692 D80 0.02382 0.00000 0.00001 0.00004 0.00005 0.02387 D81 0.03294 0.00000 0.00001 0.00003 0.00004 0.03298 D82 -3.10946 0.00000 0.00001 0.00004 0.00004 -3.10942 D83 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D84 0.00372 0.00000 -0.00000 0.00000 0.00000 0.00373 D85 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 D86 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D87 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D88 -0.00059 -0.00000 0.00000 -0.00000 0.00000 -0.00059 D89 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D90 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D92 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D93 3.13800 -0.00000 -0.00000 -0.00000 -0.00000 3.13800 D94 -0.00242 -0.00000 -0.00000 -0.00000 -0.00000 -0.00242 D95 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D96 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D97 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D98 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D99 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 D100 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D102 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D103 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D104 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D105 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D106 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000577 0.000006 NO RMS Displacement 0.000140 0.000004 NO Predicted change in Energy=-5.495832D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230331 5.346657 7.787084 2 9 0 0.044593 7.361106 1.091832 3 9 0 2.852921 10.172269 4.829827 4 8 0 2.580815 5.935984 5.060891 5 1 0 1.628339 5.775171 5.082901 6 7 0 4.896416 6.187618 1.610612 7 7 0 4.767740 8.224571 2.622768 8 7 0 4.642515 7.220213 3.533717 9 7 0 1.794908 7.723343 8.796778 10 7 0 0.017664 9.123756 16.060066 11 6 0 4.921463 7.543459 1.497216 12 6 0 4.707251 6.022598 2.904881 13 6 0 4.300362 7.522365 4.899438 14 6 0 2.785768 7.338388 5.166080 15 6 0 1.986027 8.102622 4.061682 16 6 0 1.302709 7.385204 3.078227 17 6 0 0.705283 8.065988 2.025209 18 6 0 0.725558 9.462644 1.951602 19 6 0 1.431374 10.122465 2.922596 20 6 0 2.069473 9.490720 3.950198 21 6 0 2.399505 7.853196 6.493402 22 6 0 2.121122 7.130973 7.639311 23 6 0 1.843174 5.500906 9.435823 24 6 0 1.649066 6.835226 9.798397 25 6 0 1.301736 7.304434 11.142833 26 6 0 1.168572 6.418296 12.221396 27 6 0 0.839026 6.880560 13.484071 28 6 0 0.634591 8.252509 13.696019 29 6 0 0.767054 9.146659 12.622508 30 6 0 1.096694 8.674468 11.363749 31 6 0 0.295564 8.732404 14.994793 32 1 0 5.066198 8.051124 0.553919 33 1 0 4.612725 5.085416 3.434559 34 1 0 1.287233 6.302045 3.074939 35 1 0 0.151425 9.963901 1.175553 36 1 0 2.333256 8.929825 6.607756 37 1 0 1.766185 4.623740 10.063751 38 1 0 1.326244 5.353319 12.077638 39 1 0 0.737952 6.190067 14.314722 40 1 0 0.609150 10.207259 12.788382 41 1 0 1.202029 9.356381 10.526775 42 1 0 4.592665 8.553574 5.092923 43 1 0 4.842327 6.852574 5.574177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325425 0.000000 3 F 5.693815 5.455451 0.000000 4 O 2.811099 4.921058 4.251299 0.000000 5 H 2.803324 4.577343 4.571446 0.966207 0.000000 6 N 6.779678 5.018604 5.515130 4.162902 4.786150 7 N 6.433584 5.039589 3.511576 3.995587 4.680561 8 N 5.236409 5.208026 3.687436 2.869166 3.684206 9 N 2.618723 7.909552 4.780516 4.215348 4.197142 10 N 9.359732 15.071684 11.629976 11.735139 11.589022 11 C 7.185442 4.897086 4.721843 4.556576 5.179638 12 C 5.516153 5.178719 4.935963 3.029457 3.779510 13 C 4.166202 5.712744 3.020252 2.345105 3.197820 14 C 3.338438 4.910606 2.854550 1.421200 1.946846 15 C 4.640437 3.624779 2.371706 2.458966 2.566682 16 C 5.214354 2.351426 3.638542 2.768528 2.591709 17 C 6.551316 1.343340 4.112742 4.155707 3.930566 18 C 7.297846 2.370523 3.648756 5.054403 4.921128 19 C 6.863667 3.591652 2.379245 4.839436 4.858464 20 C 5.649853 4.099469 1.360899 3.759157 3.909337 21 C 2.825769 5.913097 2.889839 2.400138 2.627240 22 C 1.793753 6.872729 4.204547 2.878814 2.935347 23 C 1.700595 8.735984 6.637502 4.457964 4.366842 24 C 2.568868 8.868774 6.105064 4.911289 4.833223 25 C 3.994525 10.129473 7.105259 6.363861 6.258441 26 C 4.683894 11.225836 8.459588 7.314362 7.182137 27 C 6.061702 12.426971 9.475604 8.653093 8.510261 28 C 6.775387 12.649435 9.338942 9.149837 9.017235 29 C 6.321591 11.690450 8.131949 8.412860 8.303879 30 C 5.015176 10.408848 6.929638 7.030501 6.938128 31 C 8.194978 13.972679 10.580162 10.569993 10.429147 32 H 8.226480 5.097254 5.261296 5.564507 6.124583 33 H 4.968755 5.615599 5.560553 2.738080 3.478413 34 H 4.899644 2.568750 4.528757 2.398199 2.103773 35 H 8.327853 2.606332 4.549199 6.100975 5.915581 36 H 3.773659 6.174486 2.230415 3.378930 3.574064 37 H 2.433362 9.536895 7.704618 5.235859 5.114065 38 H 4.384777 11.241075 8.836503 7.151796 7.013955 39 H 6.748969 13.292738 10.502108 9.438967 9.283934 40 H 7.160074 12.051083 8.268878 9.046844 8.947434 41 H 4.963990 9.712823 5.987182 6.593638 6.530127 42 H 4.808685 6.173788 2.390837 3.301567 4.062862 43 H 3.739956 6.585458 3.941087 2.493599 3.425181 6 7 8 9 10 6 N 0.000000 7 N 2.278201 0.000000 8 N 2.197510 1.361707 0.000000 9 N 7.976139 6.870761 6.005150 0.000000 10 N 15.530932 14.280501 13.487852 7.607568 0.000000 11 C 1.360806 1.324542 2.080778 7.943004 15.447368 12 C 1.318389 2.220796 1.354218 6.788868 14.306232 13 C 3.599057 2.427913 1.439986 4.637559 12.060910 14 C 4.291907 3.343945 2.475093 3.783115 11.381074 15 C 4.259736 3.134210 2.848565 4.754105 12.201573 16 C 4.062368 3.594220 3.374758 5.749645 13.160624 17 C 4.611481 4.109232 4.300317 6.867229 14.091447 18 C 5.313956 4.280482 4.782692 7.143187 14.130276 19 C 5.404705 3.850095 4.371265 6.355625 13.251004 20 C 4.937181 3.262797 3.456762 5.166077 12.287940 21 C 5.731522 4.552830 3.767160 2.384941 9.940249 22 C 6.703536 5.776353 4.818848 1.340540 8.905325 23 C 8.427799 7.898681 6.754790 2.312992 7.767761 24 C 8.832016 7.946449 6.953788 1.346574 6.863478 25 C 10.248524 9.243989 8.310629 2.433655 5.397958 26 C 11.248945 10.409145 9.390800 3.717990 4.835234 27 C 12.566686 11.627943 10.657928 4.857438 3.513163 28 C 12.980138 11.819500 10.972761 5.062500 2.593914 29 C 12.127218 10.809742 10.066604 4.209337 3.518368 30 C 10.758531 9.491245 8.717632 2.825152 4.839582 31 C 14.379850 13.165305 12.350667 6.456131 1.168414 32 H 2.148972 2.097450 3.122357 8.874317 16.342546 33 H 2.149909 3.246125 2.137306 6.606977 14.029476 34 H 3.896607 4.001811 3.508764 5.917539 13.348685 35 H 6.079846 5.141017 5.767031 8.111980 14.908805 36 H 6.249875 4.722735 4.207751 2.556802 9.733742 37 H 9.148750 8.794518 7.593174 3.348669 7.698263 38 H 11.090573 10.463391 9.353157 4.074396 5.638112 39 H 13.367395 12.533163 11.512467 5.823727 3.488778 40 H 12.628567 11.160852 10.528025 4.848584 3.496820 41 H 10.158126 8.744633 8.081029 2.451776 5.663403 42 H 4.220960 2.498111 2.052184 4.715429 11.896805 43 H 4.019321 3.255573 2.082921 4.519973 11.763907 11 12 13 14 15 11 C 0.000000 12 C 2.083369 0.000000 13 C 3.458515 2.528462 0.000000 14 C 4.250154 3.245986 1.548852 0.000000 15 C 3.937758 3.615211 2.528771 1.563117 0.000000 16 C 3.952217 3.671192 3.510206 2.561402 1.395992 17 C 4.281120 4.578758 4.634794 3.837042 2.406007 18 C 4.636309 5.347574 5.023311 4.369187 2.809071 19 C 4.567680 5.247914 4.347358 3.823439 2.384308 20 C 4.235893 4.480897 3.122875 2.573709 1.395066 21 C 5.605183 4.642657 2.502684 1.475130 2.479201 22 C 6.762942 5.507394 3.522667 2.569367 3.709687 23 C 8.756105 7.150406 5.541016 4.742946 5.972498 24 C 8.950965 7.585079 5.612604 4.796209 5.884703 25 C 10.305216 9.005803 6.929591 6.158334 7.158775 26 C 11.417452 9.973779 8.039785 7.296531 8.371745 27 C 12.680316 11.296836 9.278398 8.555021 9.570290 28 C 12.949549 11.747668 9.557762 8.844378 9.729814 29 C 11.983384 10.941535 8.646872 7.933685 8.709974 30 C 10.642205 9.571885 7.306035 6.561187 7.378218 31 C 14.317720 13.151882 10.927890 10.234647 11.080939 32 H 1.080963 3.125826 4.444055 5.194265 4.668459 33 H 3.144931 1.080649 2.860448 3.378139 4.049242 34 H 4.151860 3.435627 3.727858 2.773533 2.168883 35 H 5.358663 6.267376 6.086222 5.455033 3.893567 36 H 5.893933 5.272486 2.961216 2.194509 2.699505 37 H 9.584679 7.864864 6.441600 5.691752 6.940878 38 H 11.387170 9.798909 8.067012 7.337598 8.499972 39 H 13.550716 12.081715 10.154474 9.445096 10.504303 40 H 12.376684 11.488665 9.114227 8.430159 9.081882 41 H 9.932463 9.027400 6.680584 5.942859 6.632043 42 H 3.749340 3.347610 1.089160 2.178739 2.839256 43 H 4.135843 2.798614 1.094357 2.152207 3.465358 16 17 18 19 20 16 C 0.000000 17 C 1.388968 0.000000 18 C 2.432724 1.398742 0.000000 19 C 2.744699 2.358306 1.369806 0.000000 20 C 2.404466 2.756167 2.408585 1.364638 0.000000 21 C 3.617373 4.783347 5.101016 4.340221 3.042744 22 C 4.640896 5.864895 6.303517 5.627804 4.379570 23 C 6.652947 7.924118 8.541546 7.996907 6.786893 24 C 6.751527 7.926408 8.326367 7.624301 6.436600 25 C 8.065010 9.168794 9.458783 8.690823 7.556670 26 C 9.195131 10.338846 10.720680 10.012872 8.869280 27 C 10.428386 11.520791 11.818539 11.063706 9.961007 28 C 10.674085 11.672514 11.806948 10.963496 9.928397 29 C 9.720233 10.652436 10.675664 9.771480 8.776311 30 C 8.387760 9.366524 9.452380 8.570985 7.521523 31 C 12.034693 12.993155 13.070692 12.204929 11.211819 32 H 4.580331 4.602445 4.773580 4.807601 4.752632 33 H 4.046257 5.112551 6.038986 5.979545 5.112799 34 H 1.083275 2.133563 3.400993 3.826172 3.397886 35 H 3.405188 2.151918 1.087722 2.171536 3.406092 36 H 3.988164 4.939256 4.954630 3.976957 2.728883 37 H 7.525824 8.808674 9.502887 9.019101 7.820167 38 H 9.225969 10.430507 10.944587 10.323304 9.150178 39 H 11.313979 12.431905 12.788927 12.071667 10.958587 40 H 10.135686 10.974524 10.862956 9.900353 8.986628 41 H 7.705617 8.613274 8.589058 7.646112 6.634898 42 H 4.030867 4.975977 5.064467 4.143127 2.924134 43 H 4.363754 5.584145 6.073162 5.418272 4.157624 21 22 23 24 25 21 C 0.000000 22 C 1.382827 0.000000 23 C 3.807968 2.441686 0.000000 24 C 3.538702 2.229788 1.396262 0.000000 25 C 4.808685 3.602242 2.541603 1.465709 0.000000 26 C 6.031919 4.734000 3.009336 2.505121 1.402238 27 C 7.228456 5.988964 4.393183 3.773912 2.423874 28 C 7.426444 6.336507 5.213564 4.269579 2.804048 29 C 6.473321 5.543351 4.960293 3.754500 2.422626 30 C 5.108042 4.159720 3.787562 2.477550 1.402797 31 C 8.801888 7.745990 6.613608 5.695067 4.229548 32 H 6.513669 7.728061 9.786711 9.930537 11.262940 33 H 4.681396 5.298333 6.622554 7.234884 8.677798 34 H 3.915240 4.713384 6.435196 6.754265 8.129939 35 H 6.147231 7.327029 9.540042 9.294351 10.379916 36 H 1.084711 2.084460 4.471648 3.877583 4.926749 37 H 4.855705 3.505725 1.081500 2.230427 2.926816 38 H 6.211680 4.846713 2.695957 2.737737 2.163633 39 H 8.166995 6.881829 5.049763 4.652263 3.408892 40 H 6.955125 6.185671 5.908656 4.625153 3.407918 41 H 4.467842 3.759603 4.057823 2.662066 2.144750 42 H 2.694777 3.823142 5.978233 5.810248 6.999427 43 H 2.795281 3.427425 5.072892 5.295399 6.614370 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413293 1.403197 0.000000 29 C 2.786767 2.425423 1.403380 0.000000 30 C 2.414754 2.789313 2.414761 1.384233 0.000000 31 C 3.716042 2.450910 1.425501 2.453905 3.718823 32 H 12.409175 13.653865 13.870634 12.858214 11.532473 33 H 9.531383 10.883751 11.452231 10.756453 9.387003 34 H 9.147965 10.434826 10.818391 9.975895 8.623751 35 H 11.645452 12.707455 12.646121 11.492592 10.312881 36 H 6.259171 7.329114 7.320361 6.219103 4.920748 37 H 2.869322 4.201362 5.257551 5.291720 4.306578 38 H 1.086141 2.132580 3.391584 3.872854 3.404756 39 H 2.149311 1.084886 2.155724 3.406739 3.874169 40 H 3.871778 3.406428 2.155342 1.085044 2.148657 41 H 3.391931 3.873894 3.403619 2.150647 1.084723 42 H 8.191395 9.343455 9.474716 8.466505 7.180508 43 H 7.607272 8.865304 9.253603 8.458702 7.132195 31 32 33 34 35 31 C 0.000000 32 H 15.223729 0.000000 33 H 12.867689 4.159224 0.000000 34 H 12.205449 4.867791 3.559270 0.000000 35 H 13.874753 5.310380 6.986123 4.278658 0.000000 36 H 8.633282 6.700002 5.481299 4.525505 5.944622 37 H 6.584757 10.633624 7.229255 7.203443 10.494038 38 H 4.581518 12.412151 9.250705 9.052635 11.895088 39 H 2.668648 14.544997 11.602244 11.253754 13.682968 40 H 2.672411 13.198344 11.391045 10.491019 11.624394 41 H 4.601544 10.774663 8.953967 8.053949 9.429645 42 H 10.795559 4.591214 3.844306 4.479679 6.087645 43 H 10.628021 5.166200 2.784516 4.380406 7.143725 36 37 38 39 40 36 H 0.000000 37 H 5.550481 0.000000 38 H 6.612494 2.186682 0.000000 39 H 8.333582 4.645578 2.459833 0.000000 40 H 6.542516 6.319655 4.957833 4.299318 0.000000 41 H 4.101260 4.788586 4.294776 4.958775 2.488045 42 H 2.746127 6.938423 8.348496 10.270665 8.821744 43 H 3.417411 5.881039 7.543581 9.678943 9.012128 41 42 43 41 H 0.000000 42 H 6.455050 0.000000 43 H 6.636946 1.785312 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): 0.3466224 0.0570324 0.0542719 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 2810.7523854442 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7489472620 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.000020 -0.000006 -0.000007 Rot= 1.000000 0.000000 -0.000001 -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. SCF Done: E(RM06L) = -1754.59598540 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0064 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 0.000003079 -0.000000833 0.000002846 2 9 0.000001867 -0.000004071 0.000001162 3 9 -0.000007373 -0.000002313 -0.000003649 4 8 -0.000001424 -0.000000958 -0.000002314 5 1 0.000006774 0.000000540 -0.000001913 6 7 -0.000001962 -0.000002384 -0.000001454 7 7 -0.000009543 0.000007323 -0.000006957 8 7 0.000008731 -0.000008312 0.000001883 9 7 0.000000970 0.000000933 -0.000004841 10 7 -0.000002846 0.000005365 -0.000002278 11 6 0.000009387 0.000003251 0.000005451 12 6 -0.000000734 0.000005367 0.000003416 13 6 -0.000001045 0.000001560 -0.000002108 14 6 0.000002699 0.000004971 0.000002917 15 6 -0.000004491 -0.000002433 -0.000006587 16 6 0.000000317 -0.000003918 0.000002370 17 6 -0.000000480 -0.000006807 -0.000000652 18 6 -0.000000718 0.000001070 -0.000001845 19 6 -0.000005879 -0.000007294 -0.000002817 20 6 0.000004816 0.000003702 0.000007179 21 6 0.000000108 -0.000000001 -0.000001757 22 6 -0.000002014 0.000003318 0.000004090 23 6 0.000000837 0.000000799 0.000001721 24 6 0.000000910 -0.000003395 0.000003774 25 6 0.000000342 0.000001112 -0.000001708 26 6 0.000001010 0.000000512 0.000000681 27 6 -0.000000159 0.000000395 0.000001723 28 6 -0.000001768 0.000006809 -0.000001814 29 6 -0.000002259 0.000000053 -0.000000952 30 6 -0.000001898 0.000000911 -0.000001541 31 6 -0.000001681 -0.000008974 0.000002473 32 1 -0.000000207 0.000000372 0.000001348 33 1 0.000003784 0.000001769 0.000000343 34 1 0.000001979 -0.000002249 0.000000820 35 1 -0.000001260 -0.000004602 0.000000587 36 1 -0.000000890 -0.000000321 -0.000000411 37 1 0.000003181 0.000001834 0.000000804 38 1 0.000002147 0.000002168 0.000001046 39 1 0.000001115 0.000001956 -0.000000595 40 1 -0.000003419 -0.000000778 -0.000001612 41 1 -0.000002463 -0.000000458 0.000000124 42 1 -0.000000673 0.000000863 0.000001170 43 1 0.000001131 0.000003148 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009543 RMS 0.000003393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010240 RMS 0.000001857 Search for a local minimum. Step number 12 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 DE= -3.47D-09 DEPred=-5.50D-09 R= 6.32D-01 Trust test= 6.32D-01 RLast= 5.37D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00537 0.00628 0.00990 0.01088 0.01211 Eigenvalues --- 0.01360 0.01502 0.01534 0.01697 0.01753 Eigenvalues --- 0.01797 0.01829 0.01838 0.02001 0.02019 Eigenvalues --- 0.02044 0.02050 0.02122 0.02128 0.02133 Eigenvalues --- 0.02172 0.02173 0.02179 0.02191 0.02209 Eigenvalues --- 0.02213 0.02224 0.02252 0.02272 0.02323 Eigenvalues --- 0.02440 0.02467 0.02476 0.02614 0.03323 Eigenvalues --- 0.04081 0.04993 0.05371 0.06094 0.06590 Eigenvalues --- 0.07436 0.08159 0.09256 0.12803 0.14582 Eigenvalues --- 0.15793 0.15911 0.15998 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16012 0.16036 0.16304 Eigenvalues --- 0.17102 0.19423 0.21520 0.22019 0.22335 Eigenvalues --- 0.22963 0.23024 0.23168 0.23557 0.23632 Eigenvalues --- 0.23857 0.23974 0.24899 0.24947 0.24993 Eigenvalues --- 0.24995 0.25013 0.25086 0.25226 0.25959 Eigenvalues --- 0.26379 0.26921 0.28219 0.30221 0.34078 Eigenvalues --- 0.34407 0.34843 0.34894 0.34951 0.35032 Eigenvalues --- 0.35140 0.35172 0.35289 0.35395 0.35600 Eigenvalues --- 0.35640 0.36042 0.36424 0.36704 0.37187 Eigenvalues --- 0.39517 0.39880 0.41432 0.41647 0.42259 Eigenvalues --- 0.43815 0.44239 0.44530 0.45153 0.45231 Eigenvalues --- 0.46157 0.46409 0.46670 0.48284 0.48540 Eigenvalues --- 0.49510 0.49836 0.50042 0.51486 0.52632 Eigenvalues --- 0.53180 0.53723 0.53848 0.55280 0.56448 Eigenvalues --- 0.58630 0.62715 1.22433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.16285273D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36690609D-03 Quartic linear search produced a step of -0.26632. Iteration 1 RMS(Cart)= 0.00010011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38970 0.00000 -0.00000 0.00001 0.00001 3.38971 R2 3.21366 0.00000 -0.00000 0.00000 0.00000 3.21366 R3 2.53854 -0.00000 0.00000 -0.00001 -0.00000 2.53854 R4 2.57173 -0.00001 0.00001 -0.00003 -0.00002 2.57171 R5 1.82587 -0.00000 -0.00000 -0.00000 -0.00000 1.82586 R6 2.68568 -0.00000 -0.00001 0.00001 -0.00000 2.68568 R7 2.57155 0.00000 -0.00000 0.00000 0.00000 2.57155 R8 2.49139 -0.00000 -0.00000 0.00000 0.00000 2.49139 R9 2.57325 0.00001 -0.00001 0.00002 0.00002 2.57327 R10 2.50302 -0.00000 0.00000 -0.00001 -0.00001 2.50302 R11 2.55910 -0.00000 0.00000 -0.00001 -0.00001 2.55909 R12 2.72118 0.00000 0.00000 -0.00000 -0.00000 2.72118 R13 2.53325 -0.00000 0.00000 -0.00001 -0.00001 2.53324 R14 2.54466 0.00000 -0.00000 0.00001 0.00001 2.54466 R15 2.20798 0.00000 -0.00000 0.00000 0.00000 2.20798 R16 2.04272 -0.00000 -0.00000 0.00000 -0.00000 2.04272 R17 2.04213 -0.00000 -0.00000 0.00000 0.00000 2.04213 R18 2.92691 -0.00000 0.00001 -0.00002 -0.00001 2.92689 R19 2.05821 -0.00000 -0.00000 0.00000 0.00000 2.05822 R20 2.06804 -0.00000 -0.00000 0.00000 0.00000 2.06804 R21 2.95386 -0.00000 -0.00001 0.00002 0.00002 2.95388 R22 2.78759 0.00000 0.00001 -0.00003 -0.00002 2.78757 R23 2.63804 -0.00000 -0.00000 0.00000 -0.00000 2.63804 R24 2.63629 -0.00000 0.00000 -0.00002 -0.00001 2.63628 R25 2.62477 -0.00000 0.00000 -0.00000 -0.00000 2.62477 R26 2.04709 -0.00000 -0.00000 0.00001 0.00000 2.04710 R27 2.64324 0.00000 -0.00000 0.00001 0.00001 2.64325 R28 2.58856 -0.00000 0.00000 -0.00001 -0.00001 2.58855 R29 2.05550 -0.00000 -0.00000 0.00000 -0.00000 2.05550 R30 2.57879 -0.00000 -0.00000 0.00001 0.00001 2.57880 R31 2.61316 0.00000 -0.00000 0.00001 0.00000 2.61317 R32 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R33 2.63855 -0.00000 0.00000 -0.00001 -0.00001 2.63855 R34 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R35 2.76979 -0.00000 0.00000 -0.00001 -0.00001 2.76978 R36 2.64984 0.00000 -0.00000 0.00000 0.00000 2.64985 R37 2.65090 -0.00000 -0.00000 0.00000 0.00000 2.65090 R38 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R39 2.05251 -0.00000 -0.00000 0.00000 -0.00000 2.05251 R40 2.65166 -0.00000 -0.00000 0.00000 0.00000 2.65166 R41 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R42 2.65200 -0.00000 -0.00000 0.00000 0.00000 2.65201 R43 2.69381 -0.00000 0.00000 -0.00000 -0.00000 2.69380 R44 2.61582 0.00000 0.00000 -0.00000 -0.00000 2.61582 R45 2.05044 -0.00000 -0.00000 0.00000 -0.00000 2.05044 R46 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 A1 1.54658 0.00000 0.00000 -0.00001 -0.00000 1.54657 A2 1.88043 -0.00000 0.00000 -0.00002 -0.00001 1.88042 A3 1.78151 -0.00000 -0.00000 -0.00001 -0.00001 1.78150 A4 1.77202 -0.00000 -0.00000 -0.00001 -0.00001 1.77201 A5 1.91478 0.00000 0.00000 -0.00000 -0.00000 1.91478 A6 2.09620 -0.00000 -0.00000 -0.00000 -0.00001 2.09619 A7 2.26182 -0.00000 -0.00000 0.00000 -0.00000 2.26182 A8 1.95752 0.00000 0.00000 -0.00000 -0.00000 1.95752 A9 2.02573 0.00000 0.00000 0.00001 0.00001 2.02574 A10 2.14493 -0.00000 0.00000 -0.00001 -0.00001 2.14493 A11 2.11248 -0.00000 -0.00000 -0.00000 -0.00000 2.11248 A12 1.93053 0.00000 -0.00000 0.00001 0.00001 1.93054 A13 2.21715 -0.00000 0.00001 -0.00002 -0.00001 2.21714 A14 2.13550 0.00000 -0.00000 0.00001 0.00001 2.13551 A15 1.95056 0.00000 -0.00000 0.00001 0.00001 1.95057 A16 1.87904 0.00000 0.00000 -0.00000 0.00000 1.87904 A17 1.91630 -0.00000 0.00000 -0.00001 -0.00001 1.91629 A18 1.92231 -0.00000 -0.00000 0.00001 0.00001 1.92232 A19 1.88119 0.00000 -0.00000 0.00002 0.00001 1.88121 A20 1.91457 -0.00000 0.00001 -0.00004 -0.00002 1.91454 A21 1.81882 -0.00000 -0.00000 0.00001 0.00001 1.81883 A22 1.93518 -0.00000 -0.00000 -0.00002 -0.00003 1.93515 A23 1.95327 0.00000 0.00001 0.00000 0.00001 1.95328 A24 1.89717 0.00000 0.00000 -0.00001 -0.00000 1.89716 A25 1.94928 -0.00000 0.00000 0.00001 0.00001 1.94929 A26 1.90831 -0.00000 -0.00001 0.00001 -0.00000 1.90831 A27 2.09084 -0.00000 0.00000 -0.00003 -0.00003 2.09082 A28 2.10870 -0.00000 -0.00000 0.00002 0.00001 2.10871 A29 2.07639 0.00000 -0.00000 0.00002 0.00002 2.07641 A30 2.08603 -0.00000 -0.00000 0.00001 0.00000 2.08604 A31 2.12115 0.00000 -0.00000 0.00001 0.00000 2.12115 A32 2.07332 0.00000 0.00001 -0.00002 -0.00001 2.07331 A33 2.07273 0.00000 0.00000 -0.00000 -0.00000 2.07273 A34 2.08806 0.00000 -0.00000 0.00001 0.00001 2.08807 A35 2.12124 -0.00000 0.00000 -0.00001 -0.00001 2.12123 A36 2.03884 -0.00000 0.00001 -0.00001 -0.00001 2.03883 A37 2.08293 0.00000 -0.00001 0.00002 0.00001 2.08295 A38 2.16005 -0.00000 0.00000 -0.00001 -0.00001 2.16004 A39 2.15523 0.00000 -0.00001 0.00004 0.00002 2.15525 A40 2.07269 0.00000 -0.00001 0.00003 0.00002 2.07271 A41 2.12241 0.00000 -0.00000 0.00001 0.00001 2.12242 A42 2.08614 -0.00000 0.00001 -0.00004 -0.00003 2.08611 A43 2.23455 0.00001 0.00001 0.00001 0.00002 2.23457 A44 2.04569 -0.00000 -0.00001 0.00001 -0.00000 2.04569 A45 2.00284 -0.00000 0.00000 -0.00002 -0.00001 2.00283 A46 1.96411 -0.00000 -0.00000 0.00001 0.00000 1.96411 A47 2.18406 0.00000 0.00001 -0.00001 -0.00000 2.18406 A48 2.13377 -0.00000 -0.00000 0.00001 0.00000 2.13377 A49 1.94990 -0.00000 -0.00000 0.00000 0.00000 1.94990 A50 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A51 2.23245 -0.00000 0.00000 -0.00000 -0.00000 2.23245 A52 2.00652 -0.00000 0.00000 -0.00000 -0.00000 2.00652 A53 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A54 2.18591 0.00000 -0.00000 0.00001 0.00000 2.18592 A55 2.12438 0.00000 -0.00000 0.00000 0.00000 2.12438 A56 2.08488 0.00000 -0.00000 0.00000 0.00000 2.08488 A57 2.07393 -0.00000 0.00000 -0.00001 -0.00001 2.07392 A58 2.10962 0.00000 -0.00000 0.00000 0.00000 2.10962 A59 2.09907 -0.00000 -0.00000 0.00000 0.00000 2.09907 A60 2.07449 -0.00000 0.00000 -0.00001 -0.00001 2.07449 A61 2.09314 0.00000 -0.00000 0.00000 0.00000 2.09314 A62 2.10364 -0.00000 0.00000 -0.00001 -0.00000 2.10363 A63 2.08641 0.00000 -0.00000 0.00000 0.00000 2.08641 A64 2.08709 -0.00000 0.00000 -0.00001 -0.00001 2.08708 A65 2.09604 -0.00000 -0.00000 0.00000 0.00000 2.09604 A66 2.10006 0.00000 -0.00000 0.00001 0.00001 2.10007 A67 2.09525 0.00000 -0.00000 0.00000 0.00000 2.09526 A68 2.08531 -0.00000 -0.00000 0.00000 0.00000 2.08531 A69 2.10262 -0.00000 0.00000 -0.00001 -0.00001 2.10262 A70 2.10734 -0.00000 -0.00000 0.00000 0.00000 2.10734 A71 2.06947 0.00000 -0.00000 0.00001 0.00000 2.06947 A72 2.10637 0.00000 0.00000 -0.00001 -0.00001 2.10637 A73 3.13978 0.00001 0.00005 0.00009 0.00015 3.13992 A74 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14151 D1 -0.01231 0.00000 0.00000 0.00003 0.00003 -0.01228 D2 3.07648 -0.00000 -0.00000 0.00004 0.00004 3.07652 D3 0.00367 -0.00000 -0.00001 -0.00002 -0.00003 0.00364 D4 3.13696 -0.00000 0.00000 -0.00002 -0.00001 3.13695 D5 -2.99117 0.00000 -0.00001 0.00010 0.00010 -2.99108 D6 -0.95298 0.00000 -0.00001 0.00009 0.00008 -0.95290 D7 1.18285 0.00000 -0.00001 0.00009 0.00007 1.18292 D8 0.00463 -0.00000 -0.00002 -0.00007 -0.00009 0.00454 D9 3.13677 0.00000 0.00001 0.00001 0.00001 3.13679 D10 -0.01491 0.00000 0.00000 0.00002 0.00002 -0.01489 D11 3.12827 0.00000 0.00001 0.00002 0.00003 3.12830 D12 -0.01610 -0.00000 -0.00002 -0.00007 -0.00010 -0.01620 D13 -3.01772 -0.00000 -0.00003 -0.00002 -0.00005 -3.01777 D14 0.00715 0.00000 0.00003 0.00009 0.00012 0.00726 D15 -3.12518 0.00000 0.00000 0.00001 0.00002 -3.12517 D16 0.02069 0.00000 0.00002 0.00003 0.00005 0.02074 D17 -3.12240 0.00000 0.00001 0.00003 0.00004 -3.12236 D18 3.00500 0.00000 0.00002 -0.00002 -0.00000 3.00500 D19 -0.13808 -0.00000 0.00001 -0.00003 -0.00002 -0.13810 D20 1.70408 -0.00000 0.00002 -0.00006 -0.00005 1.70404 D21 -0.40907 -0.00000 0.00002 -0.00009 -0.00006 -0.40913 D22 -2.49255 -0.00000 0.00001 -0.00004 -0.00003 -2.49258 D23 -1.26623 0.00000 0.00001 -0.00000 0.00001 -1.26622 D24 2.90381 0.00000 0.00002 -0.00003 -0.00001 2.90380 D25 0.82032 0.00000 0.00000 0.00002 0.00003 0.82035 D26 0.01775 -0.00000 0.00000 -0.00002 -0.00002 0.01773 D27 -3.07278 0.00000 0.00000 -0.00003 -0.00003 -3.07281 D28 -0.01531 -0.00000 -0.00001 0.00000 -0.00000 -0.01531 D29 3.13377 0.00000 -0.00000 0.00002 0.00001 3.13379 D30 1.19075 -0.00000 -0.00001 -0.00003 -0.00004 1.19071 D31 -0.87368 -0.00000 -0.00000 -0.00000 -0.00001 -0.87369 D32 -2.98061 0.00000 0.00000 -0.00001 -0.00001 -2.98062 D33 -3.00460 -0.00000 -0.00001 -0.00001 -0.00002 -3.00462 D34 1.21416 0.00000 -0.00001 0.00001 0.00001 1.21417 D35 -0.89277 0.00000 -0.00000 0.00000 0.00000 -0.89277 D36 -0.91637 -0.00000 -0.00000 -0.00003 -0.00004 -0.91641 D37 -2.98080 0.00000 0.00000 -0.00001 -0.00001 -2.98081 D38 1.19545 0.00000 0.00001 -0.00002 -0.00001 1.19544 D39 -0.09792 0.00000 -0.00002 0.00003 0.00001 -0.09790 D40 -3.10900 0.00000 -0.00001 -0.00001 -0.00002 -3.10902 D41 1.89148 -0.00000 -0.00002 0.00002 0.00000 1.89149 D42 -1.11960 -0.00000 -0.00002 -0.00001 -0.00003 -1.11963 D43 -2.25969 -0.00000 -0.00002 0.00003 0.00001 -2.25968 D44 1.01240 -0.00000 -0.00002 -0.00000 -0.00002 1.01239 D45 0.22097 0.00000 0.00004 -0.00012 -0.00008 0.22089 D46 -2.93637 0.00000 0.00003 -0.00008 -0.00004 -2.93642 D47 -1.81070 0.00000 0.00003 -0.00014 -0.00011 -1.81080 D48 1.31514 0.00000 0.00003 -0.00010 -0.00007 1.31507 D49 2.37207 -0.00000 0.00003 -0.00014 -0.00011 2.37196 D50 -0.78528 -0.00000 0.00003 -0.00010 -0.00007 -0.78535 D51 -3.03065 0.00000 0.00001 -0.00002 -0.00000 -3.03066 D52 0.03134 -0.00000 0.00003 -0.00007 -0.00004 0.03130 D53 -0.01715 0.00000 0.00000 0.00002 0.00003 -0.01713 D54 3.04485 0.00000 0.00002 -0.00003 -0.00001 3.04484 D55 -0.00979 -0.00000 -0.00001 0.00001 0.00000 -0.00979 D56 3.06601 0.00000 -0.00001 0.00002 0.00001 3.06603 D57 -3.02194 -0.00000 -0.00000 -0.00003 -0.00003 -3.02197 D58 0.05386 -0.00000 -0.00001 -0.00001 -0.00002 0.05385 D59 -3.13446 -0.00000 0.00000 -0.00002 -0.00002 -3.13448 D60 -0.04460 -0.00000 0.00000 -0.00002 -0.00002 -0.04462 D61 0.08454 -0.00000 -0.00001 0.00003 0.00002 0.08456 D62 -3.10879 -0.00000 -0.00001 0.00003 0.00002 -3.10877 D63 -3.12655 -0.00000 -0.00001 0.00000 -0.00000 -3.12655 D64 0.06921 0.00000 -0.00000 0.00001 0.00001 0.06922 D65 0.06722 -0.00000 -0.00001 0.00000 -0.00000 0.06722 D66 -3.02021 0.00000 -0.00000 0.00001 0.00001 -3.02020 D67 -0.02962 0.00000 0.00001 0.00001 0.00001 -0.02961 D68 3.05518 0.00000 0.00000 -0.00000 -0.00000 3.05518 D69 3.04339 0.00000 -0.00000 0.00001 0.00001 3.04340 D70 -0.03048 -0.00000 0.00000 -0.00001 -0.00000 -0.03049 D71 0.04289 0.00000 0.00000 0.00004 0.00004 0.04293 D72 3.12681 -0.00000 -0.00000 0.00005 0.00005 3.12686 D73 -3.08327 0.00000 0.00001 -0.00000 0.00001 -3.08327 D74 0.00064 0.00000 0.00000 0.00001 0.00002 0.00066 D75 0.00564 0.00000 0.00001 0.00002 0.00003 0.00567 D76 3.13928 0.00000 0.00001 0.00000 0.00001 3.13928 D77 -3.12688 0.00000 0.00000 0.00001 0.00001 -3.12687 D78 0.00676 -0.00000 -0.00000 -0.00001 -0.00001 0.00675 D79 -3.11692 0.00000 -0.00001 0.00005 0.00003 -3.11689 D80 0.02387 0.00000 -0.00001 0.00005 0.00004 0.02390 D81 0.03298 0.00000 -0.00001 0.00006 0.00005 0.03303 D82 -3.10942 0.00000 -0.00001 0.00007 0.00006 -3.10936 D83 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14089 D84 0.00373 0.00000 -0.00000 0.00001 0.00001 0.00373 D85 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D86 -3.13707 0.00000 -0.00000 0.00000 0.00000 -3.13706 D87 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D88 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D89 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D90 3.14023 -0.00000 -0.00000 0.00000 0.00000 3.14023 D91 -0.00061 -0.00000 -0.00000 0.00000 0.00000 -0.00061 D92 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D93 3.13800 -0.00000 0.00000 -0.00000 -0.00000 3.13800 D94 -0.00242 -0.00000 0.00000 -0.00000 -0.00000 -0.00242 D95 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D102 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D103 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D104 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D105 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D106 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-2.736280D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230336 5.346644 7.787082 2 9 0 0.044512 7.361034 1.092003 3 9 0 2.852938 10.172314 4.829846 4 8 0 2.580906 5.936000 5.060883 5 1 0 1.628425 5.775218 5.082858 6 7 0 4.896350 6.187617 1.610526 7 7 0 4.767672 8.224585 2.622671 8 7 0 4.642546 7.220222 3.533641 9 7 0 1.795030 7.723342 8.796799 10 7 0 0.017543 9.123909 16.059973 11 6 0 4.921427 7.543460 1.497134 12 6 0 4.707247 6.022610 2.904806 13 6 0 4.300455 7.522377 4.899377 14 6 0 2.785882 7.338399 5.166101 15 6 0 1.986080 8.102639 4.061739 16 6 0 1.302719 7.385194 3.078336 17 6 0 0.705224 8.065946 2.025338 18 6 0 0.725461 9.462607 1.951722 19 6 0 1.431303 10.122440 2.922682 20 6 0 2.069485 9.490734 3.950262 21 6 0 2.399680 7.853192 6.493436 22 6 0 2.121235 7.130972 7.639335 23 6 0 1.843101 5.500889 9.435804 24 6 0 1.649086 6.835214 9.798398 25 6 0 1.301731 7.304424 11.142824 26 6 0 1.168499 6.418286 12.221379 27 6 0 0.838925 6.880551 13.484045 28 6 0 0.634526 8.252505 13.695999 29 6 0 0.767057 9.146655 12.622496 30 6 0 1.096726 8.674463 11.363746 31 6 0 0.295469 8.732398 14.994765 32 1 0 5.066116 8.051119 0.553827 33 1 0 4.612752 5.085425 3.434484 34 1 0 1.287284 6.302032 3.075046 35 1 0 0.151275 9.963860 1.175711 36 1 0 2.333496 8.929824 6.607817 37 1 0 1.766016 4.623716 10.063709 38 1 0 1.326142 5.353304 12.077625 39 1 0 0.737800 6.190052 14.314685 40 1 0 0.609183 10.207260 12.788367 41 1 0 1.202111 9.356382 10.526785 42 1 0 4.592778 8.553583 5.092851 43 1 0 4.842470 6.852596 5.574087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325276 0.000000 3 F 5.693854 5.455458 0.000000 4 O 2.811121 4.920978 4.251322 0.000000 5 H 2.803355 4.577174 4.571423 0.966206 0.000000 6 N 6.779728 5.018576 5.515194 4.162878 4.786074 7 N 6.433643 5.039534 3.511621 3.995553 4.680469 8 N 5.236489 5.208007 3.687505 2.869156 3.684161 9 N 2.618724 7.909454 4.780517 4.215360 4.197178 10 N 9.359749 15.071449 11.629891 11.735143 11.589034 11 C 7.185500 4.897112 4.721916 4.556563 5.179572 12 C 5.516215 5.178681 4.936020 3.029438 3.779452 13 C 4.166299 5.712720 3.020316 2.345106 3.197808 14 C 3.338452 4.910590 2.854582 1.421200 1.946836 15 C 4.640404 3.624776 2.371705 2.458949 2.566611 16 C 5.214254 2.351423 3.638544 2.768468 2.591566 17 C 6.551203 1.343338 4.112752 4.155645 3.930415 18 C 7.297755 2.370532 3.648759 5.054356 4.920996 19 C 6.863605 3.591649 2.379245 4.839397 4.858349 20 C 5.649827 4.099486 1.360889 3.759144 3.909267 21 C 2.825771 5.913079 2.889862 2.400141 2.627268 22 C 1.793756 6.872646 4.204566 2.878832 2.935388 23 C 1.700596 8.735793 6.637532 4.457983 4.366861 24 C 2.568869 8.868622 6.105080 4.911306 4.833253 25 C 3.994523 10.129304 7.105261 6.363873 6.258465 26 C 4.683899 11.225646 8.459599 7.314383 7.182169 27 C 6.061707 12.426772 9.475606 8.653112 8.510289 28 C 6.775393 12.649251 9.338934 9.149854 9.017260 29 C 6.321591 11.690286 8.131929 8.412869 8.303896 30 C 5.015175 10.408696 6.929624 7.030509 6.938146 31 C 8.194983 13.972487 10.580150 10.570009 10.429169 32 H 8.226531 5.097289 5.261365 5.564490 6.124506 33 H 4.968828 5.615553 5.560614 2.738074 3.478385 34 H 4.899531 2.568740 4.528761 2.398121 2.103621 35 H 8.327750 2.606360 4.549191 6.100928 5.915446 36 H 3.773657 6.174524 2.230422 3.378935 3.574096 37 H 2.433362 9.536666 7.704652 5.235877 5.114075 38 H 4.384789 11.240883 8.836530 7.151828 7.013997 39 H 6.748971 13.292523 10.502113 9.438985 9.283960 40 H 7.160069 12.050924 8.268840 9.046843 8.947442 41 H 4.963993 9.712701 5.987160 6.593647 6.530147 42 H 4.808791 6.173790 2.390922 3.301574 4.062856 43 H 3.740118 6.585437 3.941150 2.493632 3.425221 6 7 8 9 10 6 N 0.000000 7 N 2.278208 0.000000 8 N 2.197512 1.361715 0.000000 9 N 7.976162 6.870786 6.005190 0.000000 10 N 15.530972 14.280532 13.487908 7.607545 0.000000 11 C 1.360807 1.324540 2.080773 7.943036 15.447400 12 C 1.318389 2.220798 1.354213 6.788893 14.306285 13 C 3.599058 2.427916 1.439986 4.637611 12.060976 14 C 4.291910 3.343928 2.475095 3.783112 11.381045 15 C 4.259745 3.134173 2.848571 4.754067 12.201465 16 C 4.062369 3.594176 3.374754 5.749568 13.160459 17 C 4.611478 4.109192 4.300318 6.867149 14.091244 18 C 5.313972 4.280460 4.782710 7.143115 14.130060 19 C 5.404732 3.850093 4.371295 6.355566 13.250818 20 C 4.937217 3.262797 3.456796 5.166035 12.287804 21 C 5.731519 4.552817 3.767159 2.384941 9.940218 22 C 6.703560 5.776377 4.818890 1.340535 8.905305 23 C 8.427865 7.898761 6.754890 2.312993 7.767789 24 C 8.832064 7.946508 6.953864 1.346578 6.863481 25 C 10.248573 9.244050 8.310705 2.433654 5.397964 26 C 11.249013 10.409225 9.390895 3.717992 4.835276 27 C 12.566755 11.628024 10.658024 4.857439 3.513221 28 C 12.980199 11.819572 10.972847 5.062504 2.593912 29 C 12.127261 10.809794 10.066671 4.209336 3.518314 30 C 10.758571 9.491292 8.717695 2.825151 4.839543 31 C 14.379912 13.165378 12.350754 6.456134 1.168414 32 H 2.148970 2.097444 3.122353 8.874346 16.342567 33 H 2.149902 3.246131 2.137306 6.607010 14.029550 34 H 3.896571 4.001743 3.508727 5.917465 13.348541 35 H 6.079869 5.141000 5.767053 8.111895 14.908543 36 H 6.249867 4.722707 4.207732 2.556792 9.733682 37 H 9.148829 8.794614 7.593291 3.348670 7.698316 38 H 11.090655 10.463486 9.353266 4.074403 5.638171 39 H 13.367468 12.533251 11.512568 5.823726 3.488884 40 H 12.628597 11.160887 10.528076 4.848577 3.496726 41 H 10.158157 8.744668 8.081079 2.451780 5.663339 42 H 4.220964 2.498123 2.052185 4.715498 11.896883 43 H 4.019317 3.255580 2.082916 4.520062 11.764038 11 12 13 14 15 11 C 0.000000 12 C 2.083363 0.000000 13 C 3.458512 2.528457 0.000000 14 C 4.250167 3.245982 1.548845 0.000000 15 C 3.937784 3.615213 2.528768 1.563125 0.000000 16 C 3.952252 3.671180 3.510189 2.561391 1.395991 17 C 4.281163 4.578742 4.634787 3.837037 2.406007 18 C 4.636368 5.347576 5.023320 4.369190 2.809065 19 C 4.567744 5.247927 4.347376 3.823440 2.384286 20 C 4.235951 4.480921 3.122895 2.573720 1.395060 21 C 5.605192 4.642646 2.502680 1.475121 2.479201 22 C 6.762976 5.507421 3.522721 2.569371 3.709662 23 C 8.756179 7.150487 5.541135 4.742957 5.972447 24 C 8.951023 7.585136 5.612696 4.796215 5.884657 25 C 10.305274 9.005860 6.929681 6.158334 7.158718 26 C 11.417527 9.973857 8.039893 7.296539 8.371691 27 C 12.680391 11.296915 9.278505 8.555026 9.570231 28 C 12.949617 11.747738 9.557860 8.844382 9.729755 29 C 11.983435 10.941584 8.646950 7.933680 8.709911 30 C 10.642253 9.571930 7.306111 6.561183 7.378160 31 C 14.317790 13.151952 10.927988 10.234648 11.080876 32 H 1.080963 3.125818 4.444053 5.194276 4.668481 33 H 3.144923 1.080649 2.860450 3.378142 4.049251 34 H 4.151860 3.435579 3.727817 2.773511 2.168886 35 H 5.358730 6.267384 6.086232 5.455035 3.893560 36 H 5.893935 5.272464 2.961182 2.194500 2.699527 37 H 9.584766 7.864962 6.441734 5.691766 6.940820 38 H 11.387258 9.799002 8.067135 7.337616 8.499929 39 H 13.550796 12.081799 10.154586 9.445101 10.504242 40 H 12.376721 11.488699 9.114288 8.430144 9.081812 41 H 9.932502 9.027435 6.680646 5.942855 6.631990 42 H 3.749338 3.347606 1.089161 2.178741 2.839263 43 H 4.135828 2.798610 1.094359 2.152211 3.465367 16 17 18 19 20 16 C 0.000000 17 C 1.388967 0.000000 18 C 2.432721 1.398746 0.000000 19 C 2.744681 2.358301 1.369801 0.000000 20 C 2.404472 2.756186 2.408600 1.364642 0.000000 21 C 3.617354 4.783340 5.101018 4.340221 3.042747 22 C 4.640830 5.864829 6.303463 5.627761 4.379545 23 C 6.652820 7.923969 8.541417 7.996816 6.786847 24 C 6.751421 7.926288 8.326260 7.624222 6.436554 25 C 8.064892 9.168658 9.458657 8.690727 7.556610 26 C 9.195007 10.338697 10.720542 10.012771 8.869222 27 C 10.428257 11.520634 11.818391 11.063596 9.960942 28 C 10.673963 11.672366 11.806806 10.963388 9.928329 29 C 9.720117 10.652301 10.675532 9.771375 8.776238 30 C 8.387650 9.366399 9.452259 8.570889 7.521457 31 C 12.034566 12.993001 13.070542 12.204815 11.211746 32 H 4.580366 4.602493 4.773646 4.807671 4.752689 33 H 4.046245 5.112531 6.038985 5.979555 5.112825 34 H 1.083277 2.133558 3.400990 3.826156 3.397891 35 H 3.405191 2.151930 1.087721 2.171527 3.406099 36 H 3.988185 4.939298 4.954680 3.976997 2.728905 37 H 7.525679 8.808498 9.502734 9.018995 7.820115 38 H 9.225851 10.430361 10.944455 10.323211 9.150132 39 H 11.313842 12.431737 12.788769 12.071551 10.958520 40 H 10.135568 10.974390 10.862822 9.900243 8.986545 41 H 7.705524 8.613171 8.588957 7.646029 6.634836 42 H 4.030867 4.975993 5.064500 4.143171 2.924170 43 H 4.363745 5.584142 6.073174 5.418292 4.157647 21 22 23 24 25 21 C 0.000000 22 C 1.382830 0.000000 23 C 3.807971 2.441686 0.000000 24 C 3.538707 2.229787 1.396259 0.000000 25 C 4.808685 3.602237 2.541601 1.465706 0.000000 26 C 6.031923 4.734000 3.009341 2.505121 1.402238 27 C 7.228458 5.988962 4.393187 3.773912 2.423876 28 C 7.426449 6.336507 5.213570 4.269583 2.804055 29 C 6.473321 5.543345 4.960291 3.754499 2.422627 30 C 5.108043 4.159714 3.787559 2.477549 1.402798 31 C 8.801892 7.745989 6.613612 5.695069 4.229554 32 H 6.513678 7.728092 9.786777 9.930589 11.262992 33 H 4.681390 5.298367 6.622645 7.234949 8.677864 34 H 3.915215 4.713317 6.435061 6.754158 8.129825 35 H 6.147230 7.326966 9.539891 9.294224 10.379764 36 H 1.084712 2.084455 4.471643 3.877579 4.926739 37 H 4.855708 3.505725 1.081499 2.230423 2.926815 38 H 6.211690 4.846720 2.695969 2.737741 2.163635 39 H 8.166996 6.881825 5.049764 4.652260 3.408892 40 H 6.955119 6.185659 5.908651 4.625149 3.407916 41 H 4.467847 3.759602 4.057824 2.662071 2.144752 42 H 2.694785 3.823209 5.978370 5.810361 6.999541 43 H 2.795285 3.427516 5.073085 5.295546 6.614516 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413295 1.403197 0.000000 29 C 2.786763 2.425420 1.403381 0.000000 30 C 2.414750 2.789310 2.414763 1.384232 0.000000 31 C 3.716042 2.450909 1.425500 2.453908 3.718826 32 H 12.409243 13.653934 13.870697 12.858261 11.532517 33 H 9.531470 10.883838 11.452309 10.756511 9.387057 34 H 9.147844 10.434701 10.818276 9.975787 8.623648 35 H 11.645284 12.707272 12.645944 11.492429 10.312735 36 H 6.259163 7.329105 7.320355 6.219093 4.920739 37 H 2.869329 4.201370 5.257558 5.291720 4.306576 38 H 1.086141 2.132576 3.391583 3.872850 3.404754 39 H 2.149307 1.084886 2.155725 3.406737 3.874166 40 H 3.871774 3.406427 2.155343 1.085044 2.148653 41 H 3.391930 3.873891 3.403618 2.150642 1.084723 42 H 8.191526 9.343586 9.474839 8.466607 7.180608 43 H 7.607443 8.865473 9.253757 8.458828 7.132318 31 32 33 34 35 31 C 0.000000 32 H 15.223794 0.000000 33 H 12.867768 4.159214 0.000000 34 H 12.205330 4.867794 3.559223 0.000000 35 H 13.874565 5.310459 6.986126 4.278665 0.000000 36 H 8.633275 6.700009 5.481282 4.525519 5.944670 37 H 6.584763 10.633701 7.229364 7.203287 10.493858 38 H 4.581513 12.412233 9.250809 9.052516 11.894927 39 H 2.668649 14.545071 11.602337 11.253620 13.682773 40 H 2.672419 13.198377 11.391088 10.490912 11.624229 41 H 4.601543 10.774699 8.954009 8.053864 9.429521 42 H 10.795682 4.591214 3.844307 4.479655 6.087677 43 H 10.628173 5.166186 2.784522 4.380374 7.143737 36 37 38 39 40 36 H 0.000000 37 H 5.550477 0.000000 38 H 6.612493 2.186698 0.000000 39 H 8.333571 4.645583 2.459823 0.000000 40 H 6.542500 6.319651 4.957829 4.299319 0.000000 41 H 4.101255 4.788587 4.294778 4.958772 2.488033 42 H 2.746094 6.938578 8.348639 10.270801 8.821828 43 H 3.417371 5.881257 7.543769 9.679119 9.012233 41 42 43 41 H 0.000000 42 H 6.455134 0.000000 43 H 6.637046 1.785298 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): 0.3466178 0.0570327 0.0542723 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 2810.7527275335 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7492893500 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= 0.000074 -0.000054 0.000044 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 1 forward-backward iterations SCF Done: E(RM06L) = -1754.59598540 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0064 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 0.000000629 0.000000427 0.000002474 2 9 0.000001029 -0.000004032 0.000000108 3 9 -0.000003498 -0.000001044 -0.000000908 4 8 0.000000335 -0.000000869 0.000001678 5 1 0.000006567 -0.000000826 -0.000000558 6 7 0.000006034 0.000001162 0.000001370 7 7 0.000005596 0.000001986 -0.000000809 8 7 -0.000000223 -0.000002240 0.000000682 9 7 0.000000389 0.000000015 -0.000001156 10 7 -0.000002819 0.000000105 -0.000000479 11 6 -0.000005446 0.000003555 -0.000002368 12 6 0.000000932 0.000000674 0.000002335 13 6 0.000002913 0.000001632 -0.000000396 14 6 0.000001699 0.000002902 -0.000002195 15 6 -0.000004497 -0.000005677 -0.000001310 16 6 0.000000751 -0.000004950 -0.000001494 17 6 -0.000000099 -0.000002988 -0.000000145 18 6 -0.000002238 -0.000003406 -0.000002146 19 6 -0.000002360 -0.000002918 0.000000419 20 6 -0.000001239 0.000003133 -0.000000202 21 6 -0.000001490 0.000001786 0.000003249 22 6 -0.000000165 0.000000953 0.000000153 23 6 0.000003374 -0.000000374 0.000001385 24 6 -0.000000202 -0.000000708 0.000000698 25 6 -0.000000382 0.000001456 0.000000616 26 6 0.000001213 -0.000000405 0.000000202 27 6 -0.000000065 0.000000841 0.000000833 28 6 -0.000001224 -0.000000750 -0.000001296 29 6 -0.000002662 0.000001447 0.000000191 30 6 -0.000001757 0.000000857 -0.000001461 31 6 -0.000001928 0.000002988 -0.000000907 32 1 -0.000000205 0.000000660 0.000000750 33 1 0.000003524 0.000002296 0.000001427 34 1 0.000001835 -0.000000346 0.000000627 35 1 -0.000001589 -0.000005397 -0.000000152 36 1 -0.000000849 -0.000000572 -0.000001208 37 1 0.000003322 0.000001750 0.000001170 38 1 0.000002375 0.000002023 0.000000478 39 1 0.000001052 0.000001912 -0.000000238 40 1 -0.000003526 -0.000000589 -0.000001102 41 1 -0.000002373 -0.000000660 -0.000000157 42 1 -0.000002229 0.000001490 0.000000512 43 1 -0.000000505 0.000002699 -0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006567 RMS 0.000002139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006293 RMS 0.000001239 Search for a local minimum. Step number 13 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 13 DE= -2.00D-09 DEPred=-2.74D-09 R= 7.29D-01 Trust test= 7.29D-01 RLast= 4.14D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00523 0.00637 0.00949 0.01015 0.01205 Eigenvalues --- 0.01316 0.01503 0.01542 0.01703 0.01754 Eigenvalues --- 0.01797 0.01830 0.01882 0.02010 0.02044 Eigenvalues --- 0.02049 0.02069 0.02122 0.02129 0.02140 Eigenvalues --- 0.02172 0.02173 0.02186 0.02196 0.02210 Eigenvalues --- 0.02213 0.02222 0.02262 0.02277 0.02336 Eigenvalues --- 0.02454 0.02470 0.02479 0.02709 0.03407 Eigenvalues --- 0.04756 0.05036 0.05456 0.06392 0.06615 Eigenvalues --- 0.07552 0.08396 0.09305 0.12787 0.14853 Eigenvalues --- 0.15767 0.15907 0.15999 0.16000 0.16000 Eigenvalues --- 0.16006 0.16011 0.16019 0.16042 0.16331 Eigenvalues --- 0.17157 0.18921 0.21146 0.22036 0.22283 Eigenvalues --- 0.22962 0.23003 0.23332 0.23585 0.23677 Eigenvalues --- 0.23916 0.23987 0.24851 0.24980 0.24994 Eigenvalues --- 0.24999 0.25037 0.25109 0.25438 0.26273 Eigenvalues --- 0.26421 0.27289 0.28334 0.29799 0.34112 Eigenvalues --- 0.34622 0.34840 0.34890 0.34966 0.35029 Eigenvalues --- 0.35140 0.35171 0.35276 0.35459 0.35619 Eigenvalues --- 0.35638 0.36124 0.36534 0.36881 0.39245 Eigenvalues --- 0.39862 0.40186 0.41434 0.41655 0.42260 Eigenvalues --- 0.43720 0.44224 0.44612 0.45160 0.45300 Eigenvalues --- 0.46129 0.46354 0.46671 0.48069 0.48320 Eigenvalues --- 0.48852 0.49809 0.50584 0.51358 0.52138 Eigenvalues --- 0.52699 0.53328 0.53724 0.55055 0.56421 Eigenvalues --- 0.58013 0.62510 1.22433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.12181112D-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: 0.98209 0.01791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005677 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 3.38971 0.00000 -0.00000 0.00000 0.00000 3.38971 R2 3.21366 0.00000 -0.00000 0.00000 0.00000 3.21366 R3 2.53854 -0.00000 0.00000 -0.00000 -0.00000 2.53854 R4 2.57171 -0.00000 0.00000 -0.00001 -0.00001 2.57170 R5 1.82586 -0.00000 0.00000 -0.00001 -0.00001 1.82586 R6 2.68568 -0.00000 0.00000 0.00000 0.00000 2.68568 R7 2.57155 0.00000 -0.00000 0.00000 0.00000 2.57156 R8 2.49139 0.00000 -0.00000 0.00000 0.00000 2.49140 R9 2.57327 0.00000 -0.00000 0.00001 0.00001 2.57327 R10 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R11 2.55909 -0.00000 0.00000 -0.00000 -0.00000 2.55909 R12 2.72118 0.00000 0.00000 -0.00000 -0.00000 2.72118 R13 2.53324 -0.00000 0.00000 -0.00000 -0.00000 2.53324 R14 2.54466 0.00000 -0.00000 0.00000 0.00000 2.54467 R15 2.20798 0.00000 -0.00000 0.00000 0.00000 2.20798 R16 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R17 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R18 2.92689 0.00000 0.00000 0.00000 0.00000 2.92689 R19 2.05822 -0.00000 -0.00000 -0.00000 -0.00000 2.05821 R20 2.06804 -0.00000 -0.00000 -0.00000 -0.00000 2.06804 R21 2.95388 0.00000 -0.00000 0.00000 0.00000 2.95388 R22 2.78757 0.00000 0.00000 0.00001 0.00001 2.78758 R23 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R24 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R25 2.62477 0.00000 0.00000 -0.00000 0.00000 2.62477 R26 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04709 R27 2.64325 -0.00000 -0.00000 0.00000 0.00000 2.64325 R28 2.58855 0.00000 0.00000 -0.00000 -0.00000 2.58855 R29 2.05550 -0.00000 0.00000 -0.00000 -0.00000 2.05549 R30 2.57880 -0.00000 -0.00000 -0.00000 -0.00000 2.57880 R31 2.61317 0.00000 -0.00000 0.00000 0.00000 2.61317 R32 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R33 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63854 R34 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R35 2.76978 0.00000 0.00000 -0.00000 -0.00000 2.76978 R36 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R37 2.65090 -0.00000 -0.00000 -0.00000 -0.00000 2.65090 R38 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R39 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 R40 2.65166 -0.00000 -0.00000 -0.00000 -0.00000 2.65166 R41 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R42 2.65201 -0.00000 -0.00000 -0.00000 -0.00000 2.65200 R43 2.69380 0.00000 0.00000 -0.00000 -0.00000 2.69380 R44 2.61582 0.00000 0.00000 0.00000 0.00000 2.61582 R45 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R46 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 A1 1.54657 0.00000 0.00000 0.00000 0.00000 1.54658 A2 1.88042 0.00000 0.00000 0.00000 0.00000 1.88042 A3 1.78150 0.00000 0.00000 -0.00000 -0.00000 1.78150 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-8.872144D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230250 5.346593 7.787097 2 9 0 0.044619 7.361075 1.091900 3 9 0 2.852841 10.172300 4.829935 4 8 0 2.580897 5.935973 5.060836 5 1 0 1.628419 5.775186 5.082739 6 7 0 4.896390 6.187642 1.610532 7 7 0 4.767687 8.224598 2.622701 8 7 0 4.642555 7.220219 3.533657 9 7 0 1.794989 7.723306 8.796792 10 7 0 0.017616 9.123936 16.059989 11 6 0 4.921417 7.543489 1.497152 12 6 0 4.707273 6.022617 2.904808 13 6 0 4.300436 7.522354 4.899390 14 6 0 2.785858 7.338373 5.166089 15 6 0 1.986064 8.102626 4.061729 16 6 0 1.302758 7.385196 3.078276 17 6 0 0.705276 8.065971 2.025285 18 6 0 0.725472 9.462636 1.951724 19 6 0 1.431259 10.122452 2.922734 20 6 0 2.069432 9.490730 3.950309 21 6 0 2.399637 7.853142 6.493433 22 6 0 2.121177 7.130924 7.639331 23 6 0 1.843055 5.500862 9.435827 24 6 0 1.649051 6.835191 9.798406 25 6 0 1.301722 7.304421 11.142830 26 6 0 1.168534 6.418302 12.221406 27 6 0 0.838981 6.880585 13.484071 28 6 0 0.634563 8.252540 13.696004 29 6 0 0.767053 9.146672 12.622481 30 6 0 1.096699 8.674461 11.363732 31 6 0 0.295530 8.732452 14.994769 32 1 0 5.066102 8.051161 0.553853 33 1 0 4.612793 5.085426 3.434474 34 1 0 1.287359 6.302036 3.074942 35 1 0 0.151298 9.963903 1.175715 36 1 0 2.333467 8.929772 6.607827 37 1 0 1.765975 4.623699 10.063746 38 1 0 1.326197 5.353323 12.077668 39 1 0 0.737892 6.190102 14.314726 40 1 0 0.609164 10.207275 12.788335 41 1 0 1.202052 9.356365 10.526756 42 1 0 4.592758 8.553553 5.092897 43 1 0 4.842434 6.852557 5.574095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325352 0.000000 3 F 5.693846 5.455456 0.000000 4 O 2.811196 4.920983 4.251322 0.000000 5 H 2.803471 4.577145 4.571404 0.966202 0.000000 6 N 6.779796 5.018527 5.515265 4.162865 4.786019 7 N 6.433700 5.039484 3.511703 3.995543 4.680429 8 N 5.236549 5.207978 3.687573 2.869146 3.684127 9 N 2.618721 7.909511 4.780437 4.215398 4.197274 10 N 9.359744 15.071566 11.629776 11.735198 11.589169 11 C 7.185551 4.897006 4.721980 4.556532 5.179495 12 C 5.516285 5.178653 4.936081 3.029429 3.779411 13 C 4.166348 5.712702 3.020359 2.345098 3.197794 14 C 3.338499 4.910593 2.854580 1.421202 1.946835 15 C 4.640444 3.624774 2.371707 2.458949 2.566583 16 C 5.214321 2.351422 3.638546 2.768471 2.591536 17 C 6.551263 1.343337 4.112751 4.155648 3.930383 18 C 7.297791 2.370531 3.648756 5.054358 4.920961 19 C 6.863617 3.591646 2.379243 4.839395 4.858313 20 C 5.649839 4.099487 1.360886 3.759144 3.909240 21 C 2.825783 5.913104 2.889829 2.400151 2.627306 22 C 1.793758 6.872693 4.204523 2.878869 2.935472 23 C 1.700597 8.735896 6.637488 4.458058 4.367001 24 C 2.568867 8.868709 6.105007 4.911364 4.833379 25 C 3.994521 10.129399 7.105163 6.363929 6.258594 26 C 4.683897 11.225769 8.459505 7.314449 7.182315 27 C 6.061705 12.426897 9.475499 8.653176 8.510435 28 C 6.775391 12.649355 9.338812 9.149908 9.017392 29 C 6.321588 11.690362 8.131802 8.412912 8.304010 30 C 5.015173 10.408765 6.929506 7.030551 6.938256 31 C 8.194981 13.972594 10.580021 10.570062 10.429302 32 H 8.226577 5.097156 5.261429 5.564455 6.124421 33 H 4.968908 5.615554 5.560669 2.738081 3.478367 34 H 4.899625 2.568740 4.528761 2.398128 2.103602 35 H 8.327783 2.606361 4.549186 6.100929 5.915409 36 H 3.773659 6.174551 2.230364 3.378940 3.574129 37 H 2.433363 9.536788 7.704611 5.235959 5.114223 38 H 4.384787 11.241023 8.836448 7.151901 7.014153 39 H 6.748968 13.292664 10.502008 9.439053 9.284114 40 H 7.160065 12.050982 8.268703 9.046878 8.947542 41 H 4.963990 9.712741 5.987038 6.593677 6.530234 42 H 4.808820 6.173779 2.390983 3.301566 4.062848 43 H 3.740162 6.585415 3.941187 2.493614 3.425209 6 7 8 9 10 6 N 0.000000 7 N 2.278210 0.000000 8 N 2.197511 1.361718 0.000000 9 N 7.976170 6.870781 6.005191 0.000000 10 N 15.530972 14.280501 13.487891 7.607552 0.000000 11 C 1.360809 1.324539 2.080773 7.943024 15.447372 12 C 1.318389 2.220801 1.354211 6.788904 14.306287 13 C 3.599057 2.427918 1.439986 4.637606 12.060952 14 C 4.291913 3.343930 2.475100 3.783120 11.381057 15 C 4.259757 3.134183 2.848587 4.754074 12.201480 16 C 4.062339 3.594145 3.374734 5.749612 13.160535 17 C 4.611462 4.109167 4.300308 6.867183 14.091312 18 C 5.313997 4.280474 4.782728 7.143115 14.130072 19 C 5.404788 3.850145 4.371338 6.355530 13.250770 20 C 4.937270 3.262854 3.456845 5.165995 12.287752 21 C 5.731526 4.552824 3.767167 2.384937 9.940219 22 C 6.703582 5.776394 4.818909 1.340534 8.905310 23 C 8.427916 7.898792 6.754925 2.312993 7.767781 24 C 8.832090 7.946514 6.953876 1.346580 6.863480 25 C 10.248588 9.244039 8.310703 2.433654 5.397964 26 C 11.249034 10.409215 9.390893 3.717991 4.835265 27 C 12.566769 11.628004 10.658014 4.857439 3.513206 28 C 12.980201 11.819541 10.972829 5.062504 2.593912 29 C 12.127255 10.809760 10.066651 4.209337 3.518328 30 C 10.758570 9.491267 8.717683 2.825152 4.839554 31 C 14.379908 13.165340 12.350731 6.456134 1.168414 32 H 2.148970 2.097442 3.122353 8.874329 16.342531 33 H 2.149901 3.246132 2.137303 6.607033 14.029570 34 H 3.896497 4.001681 3.508677 5.917539 13.348663 35 H 6.079894 5.141011 5.767069 8.111893 14.908556 36 H 6.249865 4.722703 4.207728 2.556773 9.733665 37 H 9.148894 8.794652 7.593332 3.348668 7.698300 38 H 11.090686 10.463484 9.353270 4.074400 5.638155 39 H 13.367485 12.533231 11.512558 5.823724 3.488857 40 H 12.628581 11.160845 10.528049 4.848577 3.496752 41 H 10.158149 8.744641 8.081065 2.451781 5.663354 42 H 4.220971 2.498136 2.052192 4.715470 11.896822 43 H 4.019310 3.255582 2.082910 4.520056 11.764014 11 12 13 14 15 11 C 0.000000 12 C 2.083364 0.000000 13 C 3.458510 2.528455 0.000000 14 C 4.250151 3.245988 1.548846 0.000000 15 C 3.937764 3.615229 2.528776 1.563127 0.000000 16 C 3.952177 3.671162 3.510177 2.561394 1.395991 17 C 4.281093 4.578737 4.634779 3.837039 2.406006 18 C 4.636348 5.347601 5.023326 4.369191 2.809064 19 C 4.567771 5.247973 4.347396 3.823437 2.384284 20 C 4.235982 4.480969 3.122921 2.573718 1.395061 21 C 5.605183 4.642653 2.502684 1.475125 2.479207 22 C 6.762981 5.507444 3.522735 2.569389 3.709677 23 C 8.756209 7.150537 5.541156 4.742994 5.972484 24 C 8.951027 7.585162 5.612699 4.796236 5.884678 25 C 10.305264 9.005876 6.929670 6.158348 7.158733 26 C 11.417521 9.973877 8.039878 7.296558 8.371716 27 C 12.680376 11.296928 9.278484 8.555040 9.570252 28 C 12.949589 11.747741 9.557835 8.844389 9.729763 29 C 11.983400 10.941582 8.646926 7.933681 8.709908 30 C 10.642225 9.571933 7.306093 6.561186 7.378158 31 C 14.317755 13.151951 10.927958 10.234653 11.080882 32 H 1.080961 3.125818 4.444049 5.194256 4.668455 33 H 3.144923 1.080648 2.860449 3.378159 4.049278 34 H 4.151747 3.435524 3.727790 2.773516 2.168885 35 H 5.358709 6.267408 6.086236 5.455034 3.893558 36 H 5.893917 5.272461 2.961173 2.194496 2.699532 37 H 9.584807 7.865024 6.441759 5.691807 6.940864 38 H 11.387263 9.799030 8.067122 7.337640 8.499964 39 H 13.550784 12.081815 10.154563 9.445117 10.504268 40 H 12.376676 11.488688 9.114260 8.430138 9.081799 41 H 9.932469 9.027432 6.680630 5.942851 6.631977 42 H 3.749351 3.347609 1.089160 2.178740 2.839277 43 H 4.135830 2.798599 1.094357 2.152207 3.465368 16 17 18 19 20 16 C 0.000000 17 C 1.388967 0.000000 18 C 2.432722 1.398747 0.000000 19 C 2.744681 2.358300 1.369800 0.000000 20 C 2.404475 2.756189 2.408601 1.364642 0.000000 21 C 3.617376 4.783356 5.101021 4.340208 3.042730 22 C 4.640871 5.864861 6.303471 5.627745 4.379526 23 C 6.652901 7.924043 8.541455 7.996815 6.786840 24 C 6.751487 7.926345 8.326277 7.624197 6.436524 25 C 8.064959 9.168715 9.458668 8.690688 7.556566 26 C 9.195092 10.338776 10.720571 10.012744 8.869186 27 C 10.428341 11.520711 11.818414 11.063559 9.960898 28 C 10.674030 11.672424 11.806808 10.963332 9.928269 29 C 9.720166 10.652337 10.675515 9.771305 8.776169 30 C 8.387696 9.366432 9.452244 8.570826 7.521392 31 C 12.034633 12.993059 13.070540 12.204753 11.211681 32 H 4.580281 4.602405 4.773612 4.807694 4.752715 33 H 4.046251 5.112548 6.039022 5.979604 5.112873 34 H 1.083275 2.133557 3.400990 3.826153 3.397892 35 H 3.405191 2.151931 1.087719 2.171524 3.406098 36 H 3.988208 4.939316 4.954683 3.976980 2.728881 37 H 7.525771 8.808585 9.502782 9.019001 7.820115 38 H 9.225948 10.430456 10.944500 10.323199 9.150109 39 H 11.313935 12.431826 12.788802 12.071521 10.958480 40 H 10.135603 10.974410 10.862788 9.900158 8.986464 41 H 7.705550 8.613182 8.588923 7.645951 6.634761 42 H 4.030863 4.975992 5.064514 4.143202 2.924206 43 H 4.363728 5.584130 6.073176 5.418306 4.157665 21 22 23 24 25 21 C 0.000000 22 C 1.382832 0.000000 23 C 3.807978 2.441691 0.000000 24 C 3.538708 2.229790 1.396258 0.000000 25 C 4.808681 3.602238 2.541600 1.465705 0.000000 26 C 6.031920 4.734001 3.009339 2.505119 1.402238 27 C 7.228453 5.988963 4.393186 3.773911 2.423876 28 C 7.426442 6.336508 5.213568 4.269582 2.804055 29 C 6.473313 5.543345 4.960290 3.754499 2.422627 30 C 5.108036 4.159714 3.787558 2.477550 1.402797 31 C 8.801884 7.745989 6.613610 5.695068 4.229553 32 H 6.513666 7.728093 9.786803 9.930588 11.262975 33 H 4.681404 5.298399 6.622709 7.234989 8.677897 34 H 3.915248 4.713380 6.435180 6.754261 8.129933 35 H 6.147232 7.326972 9.539928 9.294240 10.379774 36 H 1.084710 2.084448 4.471635 3.877562 4.926715 37 H 4.855715 3.505729 1.081498 2.230420 2.926812 38 H 6.211687 4.846720 2.695966 2.737737 2.163633 39 H 8.166990 6.881825 5.049761 4.652257 3.408890 40 H 6.955109 6.185658 5.908649 4.625148 3.407915 41 H 4.467839 3.759601 4.057822 2.662071 2.144751 42 H 2.694782 3.823207 5.978364 5.810334 6.999496 43 H 2.795284 3.427526 5.073099 5.295545 6.614503 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413295 1.403197 0.000000 29 C 2.786763 2.425419 1.403380 0.000000 30 C 2.414750 2.789309 2.414763 1.384232 0.000000 31 C 3.716042 2.450909 1.425499 2.453907 3.718825 32 H 12.409232 13.653913 13.870660 12.858217 11.532482 33 H 9.531508 10.883871 11.452332 10.756529 9.387077 34 H 9.147974 10.434833 10.818390 9.975880 8.623734 35 H 11.645314 12.707296 12.645945 11.492409 10.312717 36 H 6.259139 7.329078 7.320326 6.219065 4.920713 37 H 2.869326 4.201366 5.257554 5.291715 4.306572 38 H 1.086140 2.132576 3.391582 3.872849 3.404752 39 H 2.149306 1.084884 2.155724 3.406736 3.874164 40 H 3.871772 3.406425 2.155342 1.085042 2.148652 41 H 3.391928 3.873890 3.403617 2.150642 1.084722 42 H 8.191473 9.343525 9.474775 8.466548 7.180558 43 H 7.607422 8.865447 9.253731 8.458809 7.132304 31 32 33 34 35 31 C 0.000000 32 H 15.223749 0.000000 33 H 12.867788 4.159213 0.000000 34 H 12.205446 4.867671 3.559201 0.000000 35 H 13.874563 5.310423 6.986163 4.278664 0.000000 36 H 8.633245 6.699988 5.481286 4.525551 5.944672 37 H 6.584758 10.633739 7.229441 7.203421 10.493906 38 H 4.581513 12.412233 9.250853 9.052659 11.894974 39 H 2.668649 14.545053 11.602372 11.253763 13.682809 40 H 2.672418 13.198321 11.391098 10.490989 11.624191 41 H 4.601542 10.774657 8.954024 8.053927 9.429483 42 H 10.795611 4.591228 3.844305 4.479635 6.087690 43 H 10.628144 5.166189 2.784504 4.380342 7.143737 36 37 38 39 40 36 H 0.000000 37 H 5.550468 0.000000 38 H 6.612469 2.186695 0.000000 39 H 8.333543 4.645579 2.459823 0.000000 40 H 6.542471 6.319646 4.957826 4.299317 0.000000 41 H 4.101230 4.788582 4.294775 4.958769 2.488033 42 H 2.746078 6.938573 8.348588 10.270736 8.821767 43 H 3.417359 5.881273 7.543745 9.679088 9.012213 41 42 43 41 H 0.000000 42 H 6.455092 0.000000 43 H 6.637039 1.785295 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): 0.3466179 0.0570326 0.0542721 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 2810.7493151995 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7458770163 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.000058 0.000025 -0.000013 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. SCF Done: E(RM06L) = -1754.59598540 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0064 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 0.000002329 0.000001155 -0.000000192 2 9 0.000000725 -0.000004482 -0.000000332 3 9 -0.000002272 -0.000000446 -0.000000274 4 8 0.000002102 -0.000000201 0.000003827 5 1 0.000002949 -0.000001648 0.000000461 6 7 -0.000000257 0.000002150 0.000000792 7 7 -0.000002064 0.000000132 0.000000069 8 7 0.000000846 0.000001819 0.000001014 9 7 -0.000000258 0.000000356 0.000000771 10 7 -0.000002490 0.000001510 -0.000000977 11 6 0.000003363 0.000002083 -0.000001158 12 6 0.000002972 0.000000455 0.000001294 13 6 0.000003040 0.000002310 0.000000301 14 6 0.000000829 -0.000000057 -0.000001672 15 6 -0.000002470 -0.000003810 0.000000269 16 6 0.000000999 -0.000003216 -0.000000847 17 6 -0.000000055 -0.000002307 -0.000000213 18 6 -0.000001860 -0.000004711 -0.000001186 19 6 -0.000001880 -0.000001811 0.000000705 20 6 -0.000002477 0.000000652 -0.000002556 21 6 -0.000001107 -0.000000160 0.000002146 22 6 0.000000648 -0.000000313 -0.000001011 23 6 0.000002365 -0.000000033 0.000000100 24 6 0.000000791 0.000001051 -0.000000795 25 6 -0.000000387 0.000001299 0.000000905 26 6 0.000000986 0.000000545 0.000000343 27 6 0.000000111 0.000001012 0.000000583 28 6 -0.000000943 0.000001102 -0.000001724 29 6 -0.000002435 0.000000558 -0.000000322 30 6 -0.000001878 0.000000573 -0.000000957 31 6 -0.000002586 -0.000000137 0.000000156 32 1 0.000000032 0.000000995 -0.000000057 33 1 0.000003498 0.000001827 0.000001676 34 1 0.000001800 -0.000001691 0.000000612 35 1 -0.000002309 -0.000005032 -0.000001099 36 1 -0.000001307 0.000000192 -0.000001002 37 1 0.000003080 0.000000868 0.000001198 38 1 0.000002370 0.000001142 0.000000537 39 1 0.000000940 0.000001352 0.000000475 40 1 -0.000003637 0.000000260 -0.000001020 41 1 -0.000002318 -0.000000061 -0.000000851 42 1 -0.000001629 0.000002349 -0.000000377 43 1 -0.000000155 0.000002366 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005032 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003735 RMS 0.000000715 Search for a local minimum. Step number 14 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 13 14 DE= -7.18D-10 DEPred=-8.87D-10 R= 8.09D-01 Trust test= 8.09D-01 RLast= 2.11D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00477 0.00639 0.00815 0.01039 0.01199 Eigenvalues --- 0.01329 0.01502 0.01554 0.01701 0.01757 Eigenvalues --- 0.01798 0.01830 0.01897 0.02012 0.02044 Eigenvalues --- 0.02049 0.02075 0.02122 0.02131 0.02147 Eigenvalues --- 0.02172 0.02173 0.02187 0.02206 0.02210 Eigenvalues --- 0.02213 0.02224 0.02262 0.02273 0.02361 Eigenvalues --- 0.02438 0.02469 0.02485 0.02691 0.03612 Eigenvalues --- 0.04966 0.05454 0.05952 0.06534 0.07053 Eigenvalues --- 0.07556 0.08411 0.09377 0.12835 0.15467 Eigenvalues --- 0.15746 0.15907 0.15988 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16016 0.16045 0.16312 Eigenvalues --- 0.17163 0.20103 0.21531 0.22034 0.22491 Eigenvalues --- 0.22960 0.22975 0.23373 0.23589 0.23679 Eigenvalues --- 0.23946 0.24091 0.24751 0.24975 0.24990 Eigenvalues --- 0.24996 0.25032 0.25156 0.25616 0.26356 Eigenvalues --- 0.26492 0.27096 0.28485 0.32854 0.34104 Eigenvalues --- 0.34492 0.34822 0.34889 0.34966 0.35029 Eigenvalues --- 0.35140 0.35172 0.35308 0.35440 0.35617 Eigenvalues --- 0.35641 0.36159 0.36699 0.37850 0.39097 Eigenvalues --- 0.39901 0.40813 0.41432 0.41683 0.42263 Eigenvalues --- 0.43736 0.44408 0.44453 0.45157 0.45306 Eigenvalues --- 0.46119 0.46459 0.46671 0.48148 0.48333 Eigenvalues --- 0.48845 0.49918 0.51355 0.51597 0.52834 Eigenvalues --- 0.52918 0.53338 0.54578 0.55005 0.56417 Eigenvalues --- 0.57808 0.62622 1.22434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.59274918D-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= 4.77269491D-03 Quartic linear search produced a step of -0.15335. Iteration 1 RMS(Cart)= 0.00002604 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 3.38971 -0.00000 -0.00000 -0.00000 -0.00000 3.38971 R2 3.21366 -0.00000 -0.00000 -0.00000 -0.00000 3.21366 R3 2.53854 0.00000 0.00000 -0.00000 -0.00000 2.53854 R4 2.57170 0.00000 0.00000 -0.00000 -0.00000 2.57170 R5 1.82586 -0.00000 0.00000 -0.00000 -0.00000 1.82585 R6 2.68568 -0.00000 -0.00000 0.00000 0.00000 2.68568 R7 2.57156 0.00000 -0.00000 0.00000 0.00000 2.57156 R8 2.49140 0.00000 -0.00000 0.00000 0.00000 2.49140 R9 2.57327 0.00000 -0.00000 0.00000 0.00000 2.57328 R10 2.50302 0.00000 0.00000 -0.00000 -0.00000 2.50301 R11 2.55909 -0.00000 0.00000 -0.00000 -0.00000 2.55909 R12 2.72118 -0.00000 0.00000 -0.00000 -0.00000 2.72118 R13 2.53324 0.00000 0.00000 -0.00000 -0.00000 2.53324 R14 2.54467 -0.00000 -0.00000 0.00000 0.00000 2.54467 R15 2.20798 -0.00000 -0.00000 -0.00000 -0.00000 2.20798 R16 2.04272 0.00000 0.00000 -0.00000 -0.00000 2.04272 R17 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R18 2.92689 0.00000 -0.00000 0.00000 0.00000 2.92690 R19 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R20 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06803 R21 2.95388 0.00000 -0.00000 0.00001 0.00001 2.95389 R22 2.78758 -0.00000 -0.00000 0.00000 0.00000 2.78758 R23 2.63804 -0.00000 -0.00000 -0.00000 -0.00000 2.63804 R24 2.63628 0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.62477 0.00000 -0.00000 0.00000 0.00000 2.62477 R26 2.04709 -0.00000 0.00000 -0.00000 -0.00000 2.04709 R27 2.64325 -0.00000 -0.00000 -0.00000 -0.00000 2.64325 R28 2.58855 0.00000 0.00000 -0.00000 0.00000 2.58855 R29 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 R30 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R31 2.61317 -0.00000 -0.00000 -0.00000 -0.00000 2.61317 R32 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04980 R33 2.63854 0.00000 0.00000 -0.00000 0.00000 2.63855 R34 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R35 2.76978 0.00000 0.00000 0.00000 0.00000 2.76978 R36 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R37 2.65090 -0.00000 0.00000 -0.00000 -0.00000 2.65090 R38 2.61619 0.00000 -0.00000 0.00000 0.00000 2.61619 R39 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 R40 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R41 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R42 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R43 2.69380 0.00000 0.00000 0.00000 0.00000 2.69380 R44 2.61582 0.00000 -0.00000 0.00000 0.00000 2.61582 R45 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R46 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 A1 1.54658 -0.00000 -0.00000 -0.00000 -0.00000 1.54658 A2 1.88042 0.00000 -0.00000 0.00001 0.00001 1.88042 A3 1.78150 0.00000 0.00000 0.00000 0.00000 1.78150 A4 1.77201 0.00000 0.00000 0.00000 0.00000 1.77201 A5 1.91478 -0.00000 -0.00000 -0.00000 -0.00000 1.91478 A6 2.09619 0.00000 0.00000 -0.00000 -0.00000 2.09619 A7 2.26182 -0.00000 -0.00000 -0.00000 -0.00000 2.26182 A8 1.95753 -0.00000 -0.00000 -0.00000 -0.00000 1.95753 A9 2.02574 -0.00000 -0.00000 -0.00000 -0.00000 2.02574 A10 2.14493 0.00000 0.00000 -0.00000 0.00000 2.14493 A11 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A12 1.93054 -0.00000 -0.00000 0.00000 0.00000 1.93054 A13 2.21714 0.00000 0.00000 0.00000 0.00000 2.21714 A14 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A15 1.95058 -0.00000 -0.00000 -0.00000 -0.00000 1.95058 A16 1.87905 0.00000 -0.00000 0.00001 0.00000 1.87905 A17 1.91628 0.00000 0.00000 -0.00000 -0.00000 1.91628 A18 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A19 1.88120 -0.00000 0.00000 -0.00001 -0.00000 1.88120 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.81882 -0.00000 0.00000 -0.00000 -0.00000 1.81882 A22 1.93515 0.00000 0.00000 0.00001 0.00001 1.93516 A23 1.95328 -0.00000 -0.00000 -0.00001 -0.00001 1.95328 A24 1.89717 -0.00000 -0.00000 0.00000 0.00000 1.89717 A25 1.94929 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13996 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 0.00062 0.00000 -0.00000 0.00000 0.00000 0.00062 D100 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D101 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D102 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D103 0.00029 -0.00000 -0.00000 0.00000 0.00000 0.00029 D104 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D105 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D106 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.794122D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230201 5.346602 7.787077 2 9 0 0.044634 7.361074 1.091901 3 9 0 2.852843 10.172294 4.829947 4 8 0 2.580937 5.935976 5.060868 5 1 0 1.628462 5.775174 5.082759 6 7 0 4.896370 6.187623 1.610534 7 7 0 4.767667 8.224592 2.622674 8 7 0 4.642564 7.220225 3.533649 9 7 0 1.794998 7.723317 8.796793 10 7 0 0.017635 9.123948 16.059986 11 6 0 4.921390 7.543468 1.497134 12 6 0 4.707287 6.022615 2.904818 13 6 0 4.300455 7.522377 4.899381 14 6 0 2.785880 7.338381 5.166096 15 6 0 1.986065 8.102621 4.061738 16 6 0 1.302771 7.385189 3.078279 17 6 0 0.705283 8.065967 2.025294 18 6 0 0.725464 9.462633 1.951743 19 6 0 1.431246 10.122449 2.922757 20 6 0 2.069425 9.490727 3.950326 21 6 0 2.399663 7.853155 6.493439 22 6 0 2.121179 7.130936 7.639329 23 6 0 1.843005 5.500864 9.435807 24 6 0 1.649034 6.835195 9.798398 25 6 0 1.301711 7.304423 11.142825 26 6 0 1.168530 6.418299 12.221398 27 6 0 0.838983 6.880578 13.484066 28 6 0 0.634564 8.252531 13.696004 29 6 0 0.767049 9.146667 12.622484 30 6 0 1.096690 8.674461 11.363732 31 6 0 0.295536 8.732439 14.994772 32 1 0 5.066049 8.051126 0.553825 33 1 0 4.612830 5.085431 3.434502 34 1 0 1.287384 6.302030 3.074938 35 1 0 0.151284 9.963897 1.175739 36 1 0 2.333511 8.929785 6.607832 37 1 0 1.765898 4.623699 10.063718 38 1 0 1.326197 5.353322 12.077655 39 1 0 0.737898 6.190093 14.314720 40 1 0 0.609161 10.207270 12.788344 41 1 0 1.202041 9.356367 10.526757 42 1 0 4.592765 8.553582 5.092873 43 1 0 4.842463 6.852592 5.574090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325311 0.000000 3 F 5.693822 5.455454 0.000000 4 O 2.811155 4.921020 4.251310 0.000000 5 H 2.803408 4.577176 4.571398 0.966201 0.000000 6 N 6.779783 5.018496 5.515272 4.162855 4.785988 7 N 6.433709 5.039441 3.511715 3.995540 4.680413 8 N 5.236565 5.207968 3.687574 2.869146 3.684117 9 N 2.618722 7.909510 4.780418 4.215379 4.197266 10 N 9.359745 15.071564 11.629756 11.735173 11.589158 11 C 7.185548 4.896961 4.721996 4.556528 5.179473 12 C 5.516285 5.178655 4.936083 3.029426 3.779393 13 C 4.166381 5.712699 3.020341 2.345098 3.197794 14 C 3.338488 4.910602 2.854565 1.421202 1.946838 15 C 4.640409 3.624773 2.371706 2.458960 2.566587 16 C 5.214282 2.351423 3.638545 2.768499 2.591556 17 C 6.551219 1.343336 4.112749 4.155677 3.930405 18 C 7.297744 2.370529 3.648755 5.054379 4.920977 19 C 6.863575 3.591645 2.379243 4.839408 4.858323 20 C 5.649804 4.099487 1.360885 3.759149 3.909243 21 C 2.825779 5.913114 2.889806 2.400144 2.627313 22 C 1.793757 6.872686 4.204500 2.878849 2.935458 23 C 1.700597 8.735862 6.637467 4.458022 4.366956 24 C 2.568867 8.868694 6.104989 4.911337 4.833355 25 C 3.994522 10.129390 7.105148 6.363904 6.258576 26 C 4.683896 11.225759 8.459488 7.314419 7.182292 27 C 6.061705 12.426891 9.475485 8.653147 8.510415 28 C 6.775389 12.649352 9.338802 9.149883 9.017379 29 C 6.321588 11.690362 8.131795 8.412893 8.304002 30 C 5.015173 10.408761 6.929497 7.030532 6.938246 31 C 8.194980 13.972595 10.580013 10.570038 10.429291 32 H 8.226568 5.097088 5.261450 5.564448 6.124394 33 H 4.968907 5.615580 5.560664 2.738080 3.478354 34 H 4.899592 2.568742 4.528759 2.398164 2.103629 35 H 8.327731 2.606356 4.549185 6.100950 5.915426 36 H 3.773658 6.174569 2.230338 3.378936 3.574145 37 H 2.433364 9.536743 7.704590 5.235921 5.114170 38 H 4.384784 11.241008 8.836425 7.151864 7.014121 39 H 6.748968 13.292658 10.501992 9.439022 9.284092 40 H 7.160065 12.050987 8.268701 9.046863 8.947540 41 H 4.963988 9.712739 5.987031 6.593661 6.530229 42 H 4.808863 6.173763 2.390960 3.301566 4.062849 43 H 3.740218 6.585418 3.941162 2.493608 3.425206 6 7 8 9 10 6 N 0.000000 7 N 2.278210 0.000000 8 N 2.197511 1.361719 0.000000 9 N 7.976164 6.870792 6.005200 0.000000 10 N 15.530961 14.280511 13.487893 7.607547 0.000000 11 C 1.360809 1.324538 2.080774 7.943028 15.447375 12 C 1.318390 2.220801 1.354211 6.788901 14.306277 13 C 3.599055 2.427918 1.439986 4.637619 12.060957 14 C 4.291903 3.343926 2.475100 3.783118 11.381049 15 C 4.259753 3.134181 2.848594 4.754064 12.201466 16 C 4.062314 3.594117 3.374729 5.749610 13.160531 17 C 4.611444 4.109135 4.300302 6.867175 14.091302 18 C 5.313998 4.280455 4.782729 7.143097 14.130048 19 C 5.404801 3.850145 4.371346 6.355506 13.250740 20 C 4.937280 3.262861 3.456854 5.165975 12.287728 21 C 5.731518 4.552826 3.767169 2.384936 9.940212 22 C 6.703574 5.776401 4.818918 1.340534 8.905305 23 C 8.427904 7.898805 6.754939 2.312993 7.767784 24 C 8.832081 7.946528 6.953887 1.346580 6.863479 25 C 10.248580 9.244054 8.310713 2.433654 5.397962 26 C 11.249019 10.409226 9.390899 3.717990 4.835272 27 C 12.566756 11.628017 10.658020 4.857438 3.513216 28 C 12.980193 11.819558 10.972838 5.062503 2.593913 29 C 12.127254 10.809781 10.066664 4.209337 3.518318 30 C 10.758569 9.491287 8.717696 2.825152 4.839546 31 C 14.379902 13.165358 12.350740 6.456133 1.168414 32 H 2.148970 2.097442 3.122353 8.874332 16.342536 33 H 2.149902 3.246132 2.137302 6.607026 14.029551 34 H 3.896453 4.001644 3.508665 5.917546 13.348669 35 H 6.079896 5.140991 5.767068 8.111872 14.908528 36 H 6.249855 4.722700 4.207722 2.556778 9.733663 37 H 9.148881 8.794668 7.593349 3.348668 7.698305 38 H 11.090663 10.463487 9.353270 4.074396 5.638167 39 H 13.367469 12.533242 11.512562 5.823723 3.488874 40 H 12.628585 11.160870 10.528065 4.848578 3.496732 41 H 10.158152 8.744663 8.081081 2.451780 5.663344 42 H 4.220975 2.498141 2.052194 4.715492 11.896836 43 H 4.019311 3.255585 2.082909 4.520069 11.764015 11 12 13 14 15 11 C 0.000000 12 C 2.083365 0.000000 13 C 3.458510 2.528454 0.000000 14 C 4.250146 3.245985 1.548847 0.000000 15 C 3.937763 3.615237 2.528780 1.563129 0.000000 16 C 3.952149 3.671162 3.510177 2.561403 1.395991 17 C 4.281065 4.578743 4.634774 3.837044 2.406004 18 C 4.636341 5.347615 5.023318 4.369191 2.809062 19 C 4.567784 5.247991 4.347388 3.823433 2.384284 20 C 4.235997 4.480982 3.122916 2.573713 1.395062 21 C 5.605182 4.642650 2.502687 1.475125 2.479206 22 C 6.762982 5.507443 3.522753 2.569386 3.709661 23 C 8.756210 7.150535 5.541185 4.742985 5.972455 24 C 8.951030 7.585159 5.612719 4.796231 5.884660 25 C 10.305269 9.005872 6.929687 6.158344 7.158719 26 C 11.417521 9.973867 8.039893 7.296551 8.371699 27 C 12.680379 11.296919 9.278497 8.555035 9.570238 28 C 12.949597 11.747735 9.557848 8.844385 9.729753 29 C 11.983414 10.941582 8.646941 7.933681 8.709902 30 C 10.642238 9.571934 7.306109 6.561186 7.378150 31 C 14.317765 13.151945 10.927970 10.234651 11.080874 32 H 1.080961 3.125818 4.444049 5.194249 4.668449 33 H 3.144924 1.080648 2.860446 3.378157 4.049291 34 H 4.151703 3.435513 3.727792 2.773528 2.168884 35 H 5.358702 6.267423 6.086227 5.455033 3.893554 36 H 5.893915 5.272453 2.961161 2.194495 2.699539 37 H 9.584808 7.865022 6.441792 5.691798 6.940831 38 H 11.387255 9.799013 8.067132 7.337628 8.499941 39 H 13.550783 12.081802 10.154575 9.445110 10.504252 40 H 12.376695 11.488692 9.114276 8.430141 9.081798 41 H 9.932485 9.027436 6.680648 5.942853 6.631971 42 H 3.749355 3.347610 1.089160 2.178740 2.839276 43 H 4.135832 2.798597 1.094356 2.152204 3.465370 16 17 18 19 20 16 C 0.000000 17 C 1.388967 0.000000 18 C 2.432723 1.398747 0.000000 19 C 2.744683 2.358300 1.369800 0.000000 20 C 2.404478 2.756188 2.408600 1.364641 0.000000 21 C 3.617386 4.783360 5.101015 4.340196 3.042716 22 C 4.640864 5.864848 6.303449 5.627718 4.379502 23 C 6.652871 7.924006 8.541412 7.996775 6.786809 24 C 6.751473 7.926324 8.326248 7.624166 6.436499 25 C 8.064951 9.168700 9.458643 8.690661 7.556545 26 C 9.195081 10.338760 10.720545 10.012716 8.869164 27 C 10.428333 11.520699 11.818391 11.063533 9.960877 28 C 10.674027 11.672415 11.806789 10.963309 9.928253 29 C 9.720167 10.652332 10.675499 9.771285 8.776155 30 C 8.387694 9.366424 9.452225 8.570802 7.521376 31 C 12.034633 12.993054 13.070525 12.204733 11.211667 32 H 4.580241 4.602361 4.773595 4.807704 4.752728 33 H 4.046266 5.112571 6.039046 5.979625 5.112887 34 H 1.083273 2.133558 3.400990 3.826154 3.397893 35 H 3.405190 2.151929 1.087719 2.171523 3.406096 36 H 3.988226 4.939329 4.954685 3.976973 2.728871 37 H 7.525734 8.808541 9.502732 9.018957 7.820080 38 H 9.225931 10.430434 10.944469 10.323167 9.150082 39 H 11.313927 12.431813 12.788779 12.071495 10.958459 40 H 10.135610 10.974410 10.862777 9.900143 8.986455 41 H 7.705551 8.613175 8.588905 7.645930 6.634747 42 H 4.030855 4.975975 5.064493 4.143182 2.924192 43 H 4.363731 5.584129 6.073169 5.418296 4.157656 21 22 23 24 25 21 C 0.000000 22 C 1.382830 0.000000 23 C 3.807975 2.441689 0.000000 24 C 3.538706 2.229789 1.396258 0.000000 25 C 4.808680 3.602237 2.541600 1.465706 0.000000 26 C 6.031917 4.733999 3.009339 2.505118 1.402238 27 C 7.228451 5.988961 4.393185 3.773910 2.423875 28 C 7.426441 6.336506 5.213567 4.269581 2.804053 29 C 6.473315 5.543345 4.960289 3.754499 2.422626 30 C 5.108037 4.159714 3.787558 2.477550 1.402797 31 C 8.801884 7.745987 6.613609 5.695067 4.229552 32 H 6.513664 7.728091 9.786800 9.930590 11.262981 33 H 4.681399 5.298395 6.622702 7.234980 8.677885 34 H 3.915265 4.713382 6.435156 6.754255 8.129932 35 H 6.147225 7.326948 9.539880 9.294207 10.379745 36 H 1.084710 2.084449 4.471637 3.877567 4.926721 37 H 4.855712 3.505727 1.081498 2.230419 2.926811 38 H 6.211680 4.846715 2.695964 2.737734 2.163631 39 H 8.166987 6.881823 5.049761 4.652257 3.408890 40 H 6.955112 6.185659 5.908648 4.625148 3.407914 41 H 4.467841 3.759600 4.057820 2.662070 2.144749 42 H 2.694787 3.823231 5.978406 5.810367 6.999525 43 H 2.795281 3.427547 5.073143 5.295571 6.614521 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413294 1.403196 0.000000 29 C 2.786763 2.425419 1.403380 0.000000 30 C 2.414750 2.789310 2.414763 1.384232 0.000000 31 C 3.716041 2.450909 1.425500 2.453907 3.718825 32 H 12.409233 13.653916 13.870671 12.858233 11.532496 33 H 9.531489 10.883852 11.452316 10.756519 9.387069 34 H 9.147971 10.434833 10.818395 9.975888 8.623740 35 H 11.645284 12.707270 12.645923 11.492390 10.312693 36 H 6.259142 7.329083 7.320333 6.219074 4.920721 37 H 2.869324 4.201364 5.257551 5.291713 4.306570 38 H 1.086139 2.132577 3.391582 3.872849 3.404751 39 H 2.149306 1.084884 2.155723 3.406735 3.874164 40 H 3.871772 3.406424 2.155341 1.085042 2.148652 41 H 3.391927 3.873889 3.403617 2.150642 1.084721 42 H 8.191501 9.343551 9.474800 8.466575 7.180586 43 H 7.607437 8.865459 9.253742 8.458820 7.132319 31 32 33 34 35 31 C 0.000000 32 H 15.223762 0.000000 33 H 12.867771 4.159213 0.000000 34 H 12.205453 4.867614 3.559212 0.000000 35 H 13.874544 5.310404 6.986189 4.278662 0.000000 36 H 8.633252 6.699986 5.481276 4.525574 5.944674 37 H 6.584755 10.633735 7.229435 7.203389 10.493850 38 H 4.581514 12.412224 9.250828 9.052649 11.894940 39 H 2.668647 14.545053 11.602350 11.253762 13.682783 40 H 2.672417 13.198343 11.391091 10.491002 11.624177 41 H 4.601542 10.774674 8.954019 8.053935 9.429461 42 H 10.795636 4.591233 3.844303 4.479631 6.087667 43 H 10.628152 5.166192 2.784497 4.380350 7.143730 36 37 38 39 40 36 H 0.000000 37 H 5.550469 0.000000 38 H 6.612468 2.186693 0.000000 39 H 8.333547 4.645577 2.459826 0.000000 40 H 6.542482 6.319643 4.957825 4.299315 0.000000 41 H 4.101240 4.788579 4.294772 4.958768 2.488034 42 H 2.746062 6.938620 8.348611 10.270761 8.821794 43 H 3.417338 5.881324 7.543759 9.679100 9.012223 41 42 43 41 H 0.000000 42 H 6.455120 0.000000 43 H 6.637054 1.785297 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): 0.3466196 0.0570327 0.0542722 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 2810.7512500505 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7478118661 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.000038 0.000014 -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. SCF Done: E(RM06L) = -1754.59598540 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0064 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 0.000002945 0.000000861 0.000001316 2 9 0.000000711 -0.000004831 -0.000000365 3 9 -0.000002180 0.000000641 0.000000138 4 8 0.000002957 0.000000396 0.000000711 5 1 0.000001475 -0.000001446 0.000000095 6 7 0.000002289 0.000002109 0.000001160 7 7 -0.000000990 0.000000106 0.000000656 8 7 0.000000985 0.000003092 0.000000818 9 7 -0.000000166 0.000000211 0.000001227 10 7 -0.000002836 0.000000528 -0.000000710 11 6 0.000000899 0.000001303 -0.000000843 12 6 0.000001610 0.000000646 0.000000472 13 6 0.000001679 0.000001811 0.000000375 14 6 0.000000373 -0.000000175 -0.000000683 15 6 -0.000000249 -0.000003296 0.000000905 16 6 0.000000827 -0.000002279 0.000000191 17 6 -0.000000097 -0.000002687 -0.000000407 18 6 -0.000001625 -0.000004980 -0.000000828 19 6 -0.000002040 -0.000000755 0.000000278 20 6 -0.000002876 -0.000001321 -0.000003317 21 6 -0.000000882 0.000000204 0.000001153 22 6 0.000000338 -0.000000600 -0.000001136 23 6 0.000001950 0.000000351 0.000000090 24 6 0.000000931 0.000001235 -0.000000576 25 6 -0.000000263 0.000000755 0.000000651 26 6 0.000000984 0.000000877 0.000000326 27 6 0.000000241 0.000000936 -0.000000036 28 6 -0.000001374 -0.000000040 -0.000000804 29 6 -0.000002441 0.000000611 -0.000000618 30 6 -0.000001844 0.000000252 -0.000000595 31 6 -0.000001882 0.000001986 -0.000000512 32 1 0.000000123 0.000001144 -0.000000275 33 1 0.000003300 0.000001458 0.000001618 34 1 0.000001796 -0.000002988 0.000000825 35 1 -0.000002647 -0.000004673 -0.000001439 36 1 -0.000001413 0.000000356 -0.000000573 37 1 0.000003010 0.000000678 0.000001208 38 1 0.000002316 0.000000894 0.000000664 39 1 0.000000908 0.000001081 0.000000663 40 1 -0.000003717 0.000000708 -0.000000992 41 1 -0.000002345 0.000000336 -0.000001037 42 1 -0.000001268 0.000002224 -0.000000455 43 1 0.000000486 0.000002280 0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004980 RMS 0.000001608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001390 RMS 0.000000326 Search for a local minimum. Step number 15 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.86D-10 DEPred=-2.79D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.42D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00410 0.00640 0.00734 0.01063 0.01195 Eigenvalues --- 0.01325 0.01500 0.01539 0.01697 0.01777 Eigenvalues --- 0.01798 0.01830 0.01898 0.02012 0.02045 Eigenvalues --- 0.02047 0.02087 0.02122 0.02131 0.02139 Eigenvalues --- 0.02171 0.02173 0.02184 0.02205 0.02211 Eigenvalues --- 0.02214 0.02231 0.02267 0.02286 0.02370 Eigenvalues --- 0.02434 0.02473 0.02484 0.02970 0.03633 Eigenvalues --- 0.05055 0.05428 0.05911 0.06620 0.07469 Eigenvalues --- 0.07721 0.08465 0.09234 0.12903 0.15028 Eigenvalues --- 0.15729 0.15914 0.15987 0.16000 0.16000 Eigenvalues --- 0.16005 0.16010 0.16016 0.16048 0.16403 Eigenvalues --- 0.17509 0.20060 0.21507 0.22044 0.22606 Eigenvalues --- 0.22910 0.22966 0.23317 0.23600 0.23675 Eigenvalues --- 0.23930 0.24091 0.24903 0.24973 0.24989 Eigenvalues --- 0.25022 0.25079 0.25141 0.25759 0.26344 Eigenvalues --- 0.26753 0.27041 0.29507 0.32432 0.34102 Eigenvalues --- 0.34485 0.34846 0.34928 0.34997 0.35028 Eigenvalues --- 0.35141 0.35172 0.35308 0.35576 0.35599 Eigenvalues --- 0.35647 0.36153 0.37075 0.37430 0.39318 Eigenvalues --- 0.40066 0.41313 0.41499 0.41661 0.42275 Eigenvalues --- 0.43940 0.44463 0.44678 0.45156 0.45307 Eigenvalues --- 0.46141 0.46431 0.46668 0.48300 0.48445 Eigenvalues --- 0.49435 0.50065 0.51288 0.52518 0.52835 Eigenvalues --- 0.53228 0.54140 0.54506 0.55644 0.56433 Eigenvalues --- 0.57910 0.62373 1.22434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.26405820D-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= 4.10452172D-03 Quartic linear search produced a step of -0.00129. Iteration 1 RMS(Cart)= 0.00001874 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 3.38971 -0.00000 0.00000 -0.00000 -0.00000 3.38971 R2 3.21366 -0.00000 0.00000 -0.00000 -0.00000 3.21366 R3 2.53854 0.00000 0.00000 -0.00000 -0.00000 2.53854 R4 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R5 1.82585 0.00000 0.00000 -0.00000 -0.00000 1.82585 R6 2.68568 -0.00000 -0.00000 0.00000 0.00000 2.68568 R7 2.57156 -0.00000 -0.00000 0.00000 0.00000 2.57156 R8 2.49140 0.00000 -0.00000 0.00000 0.00000 2.49140 R9 2.57328 -0.00000 -0.00000 0.00000 0.00000 2.57328 R10 2.50301 0.00000 0.00000 0.00000 0.00000 2.50302 R11 2.55909 0.00000 0.00000 -0.00000 -0.00000 2.55909 R12 2.72118 -0.00000 0.00000 -0.00000 -0.00000 2.72118 R13 2.53324 0.00000 0.00000 0.00000 0.00000 2.53324 R14 2.54467 -0.00000 -0.00000 -0.00000 -0.00000 2.54467 R15 2.20798 -0.00000 0.00000 -0.00000 -0.00000 2.20798 R16 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R17 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.92690 0.00000 -0.00000 0.00000 0.00000 2.92690 R19 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R20 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 R21 2.95389 -0.00000 -0.00000 -0.00000 -0.00000 2.95389 R22 2.78758 0.00000 -0.00000 0.00000 0.00000 2.78758 R23 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R24 2.63629 0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.62477 0.00000 -0.00000 0.00000 0.00000 2.62477 R26 2.04709 0.00000 0.00000 -0.00000 -0.00000 2.04709 R27 2.64325 -0.00000 0.00000 -0.00000 -0.00000 2.64325 R28 2.58855 0.00000 -0.00000 0.00000 0.00000 2.58855 R29 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R30 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R31 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R32 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R33 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R34 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R35 2.76978 0.00000 -0.00000 0.00000 0.00000 2.76978 R36 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R37 2.65090 -0.00000 0.00000 -0.00000 -0.00000 2.65090 R38 2.61619 0.00000 -0.00000 0.00000 0.00000 2.61619 R39 2.05251 0.00000 0.00000 -0.00000 -0.00000 2.05251 R40 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R41 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R43 2.69380 0.00000 -0.00000 0.00000 0.00000 2.69381 R44 2.61582 0.00000 -0.00000 0.00000 0.00000 2.61582 R45 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R46 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 A1 1.54658 -0.00000 0.00000 -0.00000 -0.00000 1.54658 A2 1.88042 0.00000 -0.00000 0.00000 0.00000 1.88043 A3 1.78150 0.00000 -0.00000 0.00000 0.00000 1.78150 A4 1.77201 0.00000 -0.00000 0.00000 0.00000 1.77201 A5 1.91478 -0.00000 0.00000 -0.00000 -0.00000 1.91478 A6 2.09619 0.00000 0.00000 0.00000 0.00000 2.09619 A7 2.26182 -0.00000 0.00000 -0.00000 -0.00000 2.26182 A8 1.95753 -0.00000 0.00000 -0.00000 -0.00000 1.95752 A9 2.02574 -0.00000 0.00000 -0.00000 -0.00000 2.02574 A10 2.14493 0.00000 -0.00000 0.00000 0.00000 2.14493 A11 2.11248 0.00000 -0.00000 0.00000 0.00000 2.11248 A12 1.93054 -0.00000 -0.00000 -0.00000 -0.00000 1.93054 A13 2.21714 0.00000 -0.00000 0.00000 0.00000 2.21714 A14 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A15 1.95058 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A16 1.87905 0.00000 -0.00000 0.00000 0.00000 1.87905 A17 1.91628 0.00000 0.00000 0.00000 0.00000 1.91628 A18 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A19 1.88120 -0.00000 0.00000 -0.00001 -0.00001 1.88119 A20 1.91454 0.00000 -0.00000 0.00001 0.00001 1.91455 A21 1.81882 -0.00000 0.00000 -0.00000 -0.00000 1.81882 A22 1.93516 -0.00000 -0.00000 -0.00000 -0.00000 1.93516 A23 1.95328 0.00000 0.00000 0.00000 0.00000 1.95328 A24 1.89717 0.00000 -0.00000 0.00000 0.00000 1.89717 A25 1.94929 0.00000 -0.00000 0.00000 0.00000 1.94929 A26 1.90831 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.751201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230176 5.346597 7.787073 2 9 0 0.044631 7.361075 1.091917 3 9 0 2.852854 10.172287 4.829956 4 8 0 2.580961 5.935973 5.060871 5 1 0 1.628487 5.775167 5.082728 6 7 0 4.896354 6.187629 1.610523 7 7 0 4.767657 8.224595 2.622667 8 7 0 4.642574 7.220227 3.533644 9 7 0 1.795012 7.723317 8.796795 10 7 0 0.017626 9.123939 16.059986 11 6 0 4.921372 7.543475 1.497123 12 6 0 4.707287 6.022619 2.904810 13 6 0 4.300474 7.522376 4.899379 14 6 0 2.785900 7.338378 5.166099 15 6 0 1.986076 8.102615 4.061746 16 6 0 1.302778 7.385183 3.078289 17 6 0 0.705284 8.065965 2.025309 18 6 0 0.725459 9.462631 1.951764 19 6 0 1.431244 10.122448 2.922776 20 6 0 2.069436 9.490722 3.950334 21 6 0 2.399683 7.853152 6.493443 22 6 0 2.121183 7.130934 7.639329 23 6 0 1.842966 5.500862 9.435799 24 6 0 1.649025 6.835196 9.798395 25 6 0 1.301705 7.304426 11.142823 26 6 0 1.168538 6.418304 12.221399 27 6 0 0.838993 6.880585 13.484067 28 6 0 0.634564 8.252537 13.696000 29 6 0 0.767036 9.146671 12.622477 30 6 0 1.096674 8.674463 11.363724 31 6 0 0.295538 8.732448 14.994768 32 1 0 5.066018 8.051135 0.553811 33 1 0 4.612840 5.085435 3.434496 34 1 0 1.287391 6.302024 3.074948 35 1 0 0.151268 9.963893 1.175766 36 1 0 2.333547 8.929783 6.607839 37 1 0 1.765832 4.623696 10.063707 38 1 0 1.326218 5.353328 12.077658 39 1 0 0.737920 6.190103 14.314725 40 1 0 0.609140 10.207273 12.788335 41 1 0 1.202016 9.356366 10.526746 42 1 0 4.592784 8.553580 5.092873 43 1 0 4.842479 6.852585 5.574083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325288 0.000000 3 F 5.693817 5.455453 0.000000 4 O 2.811155 4.921024 4.251306 0.000000 5 H 2.803424 4.577147 4.571392 0.966200 0.000000 6 N 6.779794 5.018480 5.515263 4.162844 4.785947 7 N 6.433722 5.039428 3.511708 3.995531 4.680383 8 N 5.236584 5.207969 3.687570 2.869142 3.684098 9 N 2.618722 7.909500 4.780407 4.215382 4.197298 10 N 9.359743 15.071547 11.629752 11.735176 11.589191 11 C 7.185561 4.896945 4.721990 4.556521 5.179437 12 C 5.516300 5.178649 4.936076 3.029416 3.779360 13 C 4.166404 5.712704 3.020339 2.345097 3.197791 14 C 3.338491 4.910604 2.854560 1.421202 1.946840 15 C 4.640396 3.624772 2.371707 2.458958 2.566571 16 C 5.214264 2.351423 3.638546 2.768500 2.591527 17 C 6.551197 1.343336 4.112748 4.155679 3.930378 18 C 7.297721 2.370528 3.648755 5.054379 4.920953 19 C 6.863558 3.591646 2.379243 4.839409 4.858307 20 C 5.649794 4.099486 1.360885 3.759148 3.909233 21 C 2.825779 5.913112 2.889799 2.400146 2.627333 22 C 1.793757 6.872674 4.204492 2.878850 2.935483 23 C 1.700596 8.735833 6.637460 4.458022 4.366976 24 C 2.568867 8.868675 6.104979 4.911338 4.833384 25 C 3.994522 10.129371 7.105138 6.363906 6.258608 26 C 4.683896 11.225745 8.459476 7.314420 7.182326 27 C 6.061704 12.426877 9.475473 8.653149 8.510450 28 C 6.775388 12.649333 9.338789 9.149885 9.017411 29 C 6.321588 11.690339 8.131784 8.412895 8.304032 30 C 5.015172 10.408737 6.929486 7.030534 6.938275 31 C 8.194978 13.972576 10.580001 10.570040 10.429324 32 H 8.226579 5.097065 5.261444 5.564441 6.124356 33 H 4.968926 5.615581 5.560658 2.738073 3.478328 34 H 4.899572 2.568745 4.528759 2.398168 2.103593 35 H 8.327704 2.606351 4.549186 6.100950 5.915399 36 H 3.773658 6.174575 2.230329 3.378939 3.574168 37 H 2.433365 9.536708 7.704585 5.235922 5.114187 38 H 4.384781 11.240997 8.836411 7.151864 7.014154 39 H 6.748968 13.292648 10.501980 9.439026 9.284129 40 H 7.160066 12.050963 8.268692 9.046866 8.947570 41 H 4.963987 9.712709 5.987020 6.593661 6.530252 42 H 4.808884 6.173769 2.390960 3.301564 4.062849 43 H 3.740248 6.585418 3.941161 2.493598 3.425202 6 7 8 9 10 6 N 0.000000 7 N 2.278207 0.000000 8 N 2.197511 1.361720 0.000000 9 N 7.976162 6.870790 6.005203 0.000000 10 N 15.530965 14.280517 13.487902 7.607549 0.000000 11 C 1.360809 1.324539 2.080778 7.943027 15.447381 12 C 1.318391 2.220800 1.354210 6.788903 14.306284 13 C 3.599054 2.427919 1.439985 4.637625 12.060968 14 C 4.291895 3.343918 2.475097 3.783119 11.381052 15 C 4.259739 3.134170 2.848592 4.754057 12.201462 16 C 4.062297 3.594105 3.374728 5.749603 13.160522 17 C 4.611427 4.109121 4.300302 6.867164 14.091287 18 C 5.313986 4.280445 4.782730 7.143080 14.130027 19 C 5.404794 3.850139 4.371349 6.355490 13.250722 20 C 4.937267 3.262848 3.456851 5.165967 12.287723 21 C 5.731512 4.552821 3.767169 2.384935 9.940214 22 C 6.703574 5.776403 4.818925 1.340534 8.905306 23 C 8.427916 7.898817 6.754958 2.312993 7.767780 24 C 8.832085 7.946532 6.953897 1.346579 6.863478 25 C 10.248584 9.244057 8.310722 2.433654 5.397961 26 C 11.249022 10.409227 9.390904 3.717989 4.835267 27 C 12.566758 11.628017 10.658025 4.857437 3.513209 28 C 12.980194 11.819558 10.972843 5.062502 2.593913 29 C 12.127255 10.809783 10.066671 4.209337 3.518324 30 C 10.758570 9.491290 8.717704 2.825152 4.839551 31 C 14.379903 13.165358 12.350744 6.456132 1.168414 32 H 2.148971 2.097444 3.122357 8.874329 16.342541 33 H 2.149904 3.246131 2.137300 6.607029 14.029559 34 H 3.896440 4.001636 3.508668 5.917540 13.348660 35 H 6.079887 5.140985 5.767072 8.111852 14.908501 36 H 6.249844 4.722688 4.207715 2.556776 9.733667 37 H 9.148900 8.794686 7.593374 3.348667 7.698297 38 H 11.090664 10.463486 9.353272 4.074393 5.638161 39 H 13.367472 12.533242 11.512566 5.823723 3.488861 40 H 12.628587 11.160873 10.528073 4.848579 3.496742 41 H 10.158152 8.744665 8.081089 2.451780 5.663352 42 H 4.220976 2.498146 2.052195 4.715496 11.896846 43 H 4.019313 3.255590 2.082910 4.520078 11.764031 11 12 13 14 15 11 C 0.000000 12 C 2.083368 0.000000 13 C 3.458512 2.528453 0.000000 14 C 4.250140 3.245979 1.548848 0.000000 15 C 3.937752 3.615228 2.528784 1.563129 0.000000 16 C 3.952135 3.671152 3.510181 2.561404 1.395991 17 C 4.281049 4.578735 4.634778 3.837045 2.406002 18 C 4.636329 5.347610 5.023321 4.369189 2.809060 19 C 4.567778 5.247989 4.347393 3.823433 2.384286 20 C 4.235984 4.480973 3.122916 2.573711 1.395064 21 C 5.605179 4.642647 2.502690 1.475126 2.479204 22 C 6.762984 5.507447 3.522764 2.569387 3.709653 23 C 8.756223 7.150551 5.541207 4.742988 5.972441 24 C 8.951036 7.585167 5.612732 4.796232 5.884649 25 C 10.305274 9.005879 6.929698 6.158345 7.158710 26 C 11.417525 9.973872 8.039899 7.296551 8.371691 27 C 12.680382 11.296923 9.278503 8.555035 9.570230 28 C 12.949598 11.747739 9.557854 8.844385 9.729744 29 C 11.983416 10.941587 8.646951 7.933682 8.709893 30 C 10.642240 9.571940 7.306121 6.561186 7.378139 31 C 14.317766 13.151949 10.927976 10.234650 11.080866 32 H 1.080961 3.125822 4.444052 5.194243 4.668437 33 H 3.144927 1.080648 2.860444 3.378153 4.049285 34 H 4.151693 3.435506 3.727798 2.773531 2.168884 35 H 5.358693 6.267419 6.086231 5.455032 3.893553 36 H 5.893905 5.272444 2.961154 2.194495 2.699544 37 H 9.584827 7.865045 6.441819 5.691801 6.940816 38 H 11.387256 9.799016 8.067134 7.337625 8.499931 39 H 13.550786 12.081808 10.154579 9.445111 10.504246 40 H 12.376697 11.488698 9.114288 8.430143 9.081789 41 H 9.932486 9.027441 6.680660 5.942853 6.631958 42 H 3.749361 3.347611 1.089159 2.178740 2.839282 43 H 4.135838 2.798596 1.094356 2.152200 3.465368 16 17 18 19 20 16 C 0.000000 17 C 1.388968 0.000000 18 C 2.432723 1.398746 0.000000 19 C 2.744687 2.358302 1.369801 0.000000 20 C 2.404479 2.756187 2.408598 1.364640 0.000000 21 C 3.617385 4.783357 5.101009 4.340190 3.042713 22 C 4.640853 5.864834 6.303432 5.627704 4.379494 23 C 6.652850 7.923979 8.541382 7.996753 6.786796 24 C 6.751459 7.926305 8.326224 7.624146 6.436489 25 C 8.064938 9.168682 9.458619 8.690639 7.556534 26 C 9.195071 10.338745 10.720524 10.012696 8.869154 27 C 10.428324 11.520684 11.818370 11.063513 9.960867 28 C 10.674015 11.672396 11.806763 10.963285 9.928241 29 C 9.720153 10.652310 10.675470 9.771259 8.776143 30 C 8.387679 9.366401 9.452195 8.570776 7.521363 31 C 12.034622 12.993035 13.070499 12.204709 11.211656 32 H 4.580224 4.602340 4.773578 4.807694 4.752713 33 H 4.046262 5.112569 6.039045 5.979625 5.112881 34 H 1.083273 2.133560 3.400991 3.826159 3.397895 35 H 3.405189 2.151926 1.087719 2.171525 3.406095 36 H 3.988232 4.939333 4.954686 3.976970 2.728872 37 H 7.525709 8.808509 9.502698 9.018931 7.820067 38 H 9.225921 10.430421 10.944451 10.323149 9.150071 39 H 11.313920 12.431801 12.788760 12.071476 10.958450 40 H 10.135596 10.974387 10.862747 9.900116 8.986444 41 H 7.705532 8.613148 8.588871 7.645900 6.634732 42 H 4.030861 4.975981 5.064498 4.143188 2.924195 43 H 4.363729 5.584127 6.073169 5.418299 4.157655 21 22 23 24 25 21 C 0.000000 22 C 1.382830 0.000000 23 C 3.807974 2.441689 0.000000 24 C 3.538705 2.229789 1.396258 0.000000 25 C 4.808679 3.602237 2.541601 1.465706 0.000000 26 C 6.031914 4.733998 3.009339 2.505118 1.402238 27 C 7.228449 5.988960 4.393185 3.773909 2.423875 28 C 7.426438 6.336504 5.213565 4.269580 2.804052 29 C 6.473313 5.543345 4.960289 3.754499 2.422626 30 C 5.108035 4.159714 3.787558 2.477550 1.402797 31 C 8.801881 7.745986 6.613608 5.695067 4.229551 32 H 6.513660 7.728091 9.786811 9.930593 11.262983 33 H 4.681397 5.298401 6.622720 7.234990 8.677894 34 H 3.915265 4.713372 6.435134 6.754243 8.129921 35 H 6.147218 7.326928 9.539845 9.294178 10.379715 36 H 1.084710 2.084449 4.471636 3.877565 4.926719 37 H 4.855712 3.505727 1.081498 2.230418 2.926810 38 H 6.211675 4.846711 2.695962 2.737732 2.163631 39 H 8.166985 6.881823 5.049762 4.652257 3.408890 40 H 6.955113 6.185660 5.908649 4.625149 3.407914 41 H 4.467840 3.759600 4.057819 2.662069 2.144749 42 H 2.694789 3.823241 5.978428 5.810378 6.999534 43 H 2.795283 3.427561 5.073173 5.295589 6.614537 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413294 1.403197 0.000000 29 C 2.786764 2.425420 1.403380 0.000000 30 C 2.414751 2.789311 2.414762 1.384233 0.000000 31 C 3.716041 2.450909 1.425500 2.453906 3.718825 32 H 12.409234 13.653917 13.870669 12.858232 11.532495 33 H 9.531497 10.883858 11.452322 10.756526 9.387077 34 H 9.147962 10.434824 10.818384 9.975876 8.623726 35 H 11.645258 12.707243 12.645891 11.492354 10.312658 36 H 6.259139 7.329080 7.320329 6.219072 4.920720 37 H 2.869323 4.201362 5.257548 5.291711 4.306569 38 H 1.086139 2.132578 3.391582 3.872849 3.404751 39 H 2.149307 1.084884 2.155722 3.406736 3.874165 40 H 3.871773 3.406425 2.155341 1.085042 2.148653 41 H 3.391928 3.873890 3.403617 2.150644 1.084721 42 H 8.191504 9.343554 9.474804 8.466583 7.180597 43 H 7.607447 8.865469 9.253753 8.458837 7.132338 31 32 33 34 35 31 C 0.000000 32 H 15.223761 0.000000 33 H 12.867777 4.159217 0.000000 34 H 12.205443 4.867602 3.559210 0.000000 35 H 13.874512 5.310390 6.986189 4.278662 0.000000 36 H 8.633249 6.699976 5.481268 4.525581 5.944673 37 H 6.584752 10.633752 7.229460 7.203363 10.493808 38 H 4.581515 12.412224 9.250832 9.052642 11.894917 39 H 2.668647 14.545055 11.602357 11.253757 13.682759 40 H 2.672415 13.198343 11.391099 10.490990 11.624140 41 H 4.601543 10.774672 8.954026 8.053917 9.429421 42 H 10.795639 4.591240 3.844301 4.479638 6.087674 43 H 10.628163 5.166200 2.784491 4.380348 7.143731 36 37 38 39 40 36 H 0.000000 37 H 5.550469 0.000000 38 H 6.612462 2.186692 0.000000 39 H 8.333544 4.645577 2.459828 0.000000 40 H 6.542483 6.319641 4.957826 4.299315 0.000000 41 H 4.101239 4.788576 4.294772 4.958769 2.488037 42 H 2.746052 6.938648 8.348609 10.270762 8.821805 43 H 3.417330 5.881363 7.543762 9.679107 9.012243 41 42 43 41 H 0.000000 42 H 6.455133 0.000000 43 H 6.637074 1.785299 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): 0.3466202 0.0570327 0.0542723 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 2810.7521956610 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7487574755 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.000017 0.000008 -0.000003 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. SCF Done: E(RM06L) = -1754.59598540 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0064 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 0.000002311 0.000000733 0.000000790 2 9 0.000000665 -0.000005005 -0.000000365 3 9 -0.000002044 0.000000489 -0.000000430 4 8 0.000003076 0.000000243 0.000000734 5 1 0.000001238 -0.000001329 0.000000551 6 7 0.000002422 0.000001176 0.000001329 7 7 0.000000174 0.000001475 0.000001225 8 7 0.000000572 0.000003550 -0.000000912 9 7 -0.000000697 0.000000378 0.000000887 10 7 -0.000002338 0.000001190 -0.000000784 11 6 -0.000000244 0.000000216 0.000001100 12 6 0.000002493 0.000000717 -0.000000459 13 6 0.000000174 0.000001935 0.000000294 14 6 -0.000000371 -0.000000475 -0.000000188 15 6 0.000000650 -0.000001495 0.000000865 16 6 0.000000756 -0.000001785 0.000000381 17 6 -0.000000149 -0.000002956 -0.000000288 18 6 -0.000001391 -0.000004537 -0.000000465 19 6 -0.000002182 -0.000001445 -0.000000695 20 6 -0.000003665 -0.000002310 -0.000002297 21 6 -0.000000201 0.000000091 0.000000085 22 6 0.000001121 -0.000000482 -0.000000722 23 6 0.000002475 0.000000342 0.000000559 24 6 0.000000666 0.000001318 -0.000000353 25 6 -0.000000176 0.000000556 0.000000342 26 6 0.000000891 0.000001148 0.000000444 27 6 0.000000254 0.000001072 0.000000085 28 6 -0.000001092 0.000001013 -0.000000477 29 6 -0.000002282 0.000000344 -0.000000769 30 6 -0.000001912 0.000000355 -0.000000417 31 6 -0.000002760 0.000000401 -0.000000644 32 1 0.000000044 0.000001019 0.000000127 33 1 0.000003310 0.000001529 0.000001163 34 1 0.000001844 -0.000002958 0.000000344 35 1 -0.000002503 -0.000004600 -0.000001310 36 1 -0.000001552 0.000000174 -0.000000520 37 1 0.000003077 0.000000439 0.000001229 38 1 0.000002263 0.000000734 0.000000758 39 1 0.000000938 0.000001067 0.000000568 40 1 -0.000003678 0.000000575 -0.000001096 41 1 -0.000002403 0.000000364 -0.000000955 42 1 -0.000000910 0.000002313 -0.000000349 43 1 0.000001136 0.000002422 0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005005 RMS 0.000001573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001488 RMS 0.000000288 Search for a local minimum. Step number 16 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -7.59D-11 DEPred=-9.75D-11 R= 7.79D-01 Trust test= 7.79D-01 RLast= 1.24D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00254 0.00638 0.00722 0.01047 0.01168 Eigenvalues --- 0.01334 0.01510 0.01542 0.01705 0.01798 Eigenvalues --- 0.01827 0.01858 0.01938 0.02008 0.02045 Eigenvalues --- 0.02049 0.02112 0.02122 0.02129 0.02159 Eigenvalues --- 0.02172 0.02174 0.02182 0.02207 0.02212 Eigenvalues --- 0.02229 0.02266 0.02277 0.02352 0.02371 Eigenvalues --- 0.02430 0.02474 0.02501 0.03236 0.03973 Eigenvalues --- 0.05046 0.05336 0.06173 0.06622 0.07452 Eigenvalues --- 0.07885 0.08444 0.09244 0.12897 0.14739 Eigenvalues --- 0.15725 0.15891 0.15995 0.16000 0.16001 Eigenvalues --- 0.16005 0.16010 0.16018 0.16108 0.16520 Eigenvalues --- 0.17529 0.19225 0.21533 0.22043 0.22586 Eigenvalues --- 0.22949 0.22967 0.23328 0.23632 0.23675 Eigenvalues --- 0.24046 0.24239 0.24892 0.24990 0.24993 Eigenvalues --- 0.25028 0.25111 0.25175 0.25949 0.26351 Eigenvalues --- 0.26994 0.27843 0.29662 0.33170 0.34112 Eigenvalues --- 0.34507 0.34841 0.34915 0.35028 0.35042 Eigenvalues --- 0.35141 0.35172 0.35303 0.35605 0.35643 Eigenvalues --- 0.35718 0.36163 0.37049 0.37664 0.39774 Eigenvalues --- 0.40632 0.41263 0.41479 0.41701 0.42273 Eigenvalues --- 0.43907 0.44622 0.44882 0.45162 0.45322 Eigenvalues --- 0.46146 0.46441 0.46668 0.48296 0.48966 Eigenvalues --- 0.49784 0.50129 0.51309 0.52509 0.52931 Eigenvalues --- 0.53127 0.53421 0.54331 0.55499 0.56476 Eigenvalues --- 0.58725 0.66161 1.22434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.97284226D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53554951D-03 Quartic linear search produced a step of -0.08439. Iteration 1 RMS(Cart)= 0.00002729 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 3.38971 -0.00000 0.00000 -0.00000 -0.00000 3.38971 R2 3.21366 -0.00000 0.00000 -0.00000 -0.00000 3.21366 R3 2.53854 0.00000 0.00000 0.00000 0.00000 2.53854 R4 2.57170 0.00000 -0.00000 0.00000 0.00000 2.57170 R5 1.82585 0.00000 0.00000 0.00000 0.00000 1.82586 R6 2.68568 -0.00000 -0.00000 -0.00000 -0.00000 2.68568 R7 2.57156 -0.00000 -0.00000 -0.00000 -0.00000 2.57156 R8 2.49140 -0.00000 -0.00000 -0.00000 -0.00000 2.49140 R9 2.57328 -0.00000 -0.00000 -0.00000 -0.00000 2.57328 R10 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R11 2.55909 0.00000 0.00000 0.00000 0.00000 2.55909 R12 2.72118 -0.00000 0.00000 -0.00000 -0.00000 2.72118 R13 2.53324 0.00000 -0.00000 0.00000 0.00000 2.53324 R14 2.54467 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R15 2.20798 -0.00000 0.00000 -0.00000 -0.00000 2.20798 R16 2.04272 -0.00000 -0.00000 0.00000 0.00000 2.04272 R17 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R18 2.92690 0.00000 -0.00000 0.00000 0.00000 2.92690 R19 2.05821 0.00000 0.00000 -0.00000 -0.00000 2.05821 R20 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R21 2.95389 -0.00000 0.00000 -0.00000 -0.00000 2.95388 R22 2.78758 -0.00000 -0.00000 -0.00000 -0.00000 2.78758 R23 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R24 2.63629 -0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.62477 -0.00000 -0.00000 0.00000 0.00000 2.62477 R26 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R27 2.64325 -0.00000 0.00000 -0.00000 -0.00000 2.64325 R28 2.58855 0.00000 -0.00000 0.00000 0.00000 2.58855 R29 2.05549 0.00000 -0.00000 0.00000 0.00000 2.05549 R30 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R31 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R32 2.04980 0.00000 -0.00000 0.00000 0.00000 2.04980 R33 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R34 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R35 2.76978 0.00000 -0.00000 0.00000 0.00000 2.76978 R36 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R37 2.65090 0.00000 0.00000 -0.00000 -0.00000 2.65090 R38 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R39 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 R40 2.65166 -0.00000 -0.00000 -0.00000 -0.00000 2.65166 R41 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R42 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R43 2.69381 -0.00000 -0.00000 0.00000 0.00000 2.69381 R44 2.61582 -0.00000 -0.00000 0.00000 0.00000 2.61582 R45 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R46 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 A1 1.54658 0.00000 0.00000 0.00000 0.00000 1.54658 A2 1.88043 -0.00000 -0.00000 -0.00000 -0.00000 1.88043 A3 1.78150 -0.00000 -0.00000 0.00000 -0.00000 1.78150 A4 1.77201 -0.00000 -0.00000 -0.00000 -0.00000 1.77201 A5 1.91478 0.00000 0.00000 0.00000 0.00000 1.91478 A6 2.09619 -0.00000 -0.00000 -0.00000 -0.00000 2.09619 A7 2.26182 -0.00000 0.00000 -0.00000 -0.00000 2.26182 A8 1.95752 -0.00000 0.00000 -0.00000 -0.00000 1.95752 A9 2.02574 0.00000 0.00000 0.00000 0.00000 2.02574 A10 2.14493 -0.00000 -0.00000 -0.00000 -0.00000 2.14493 A11 2.11248 -0.00000 -0.00000 -0.00000 -0.00000 2.11248 A12 1.93054 -0.00000 0.00000 -0.00000 -0.00000 1.93054 A13 2.21714 0.00000 -0.00000 0.00000 0.00000 2.21714 A14 2.13551 0.00000 0.00000 -0.00000 -0.00000 2.13551 A15 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A16 1.87905 -0.00000 -0.00000 -0.00000 -0.00000 1.87905 A17 1.91628 0.00000 -0.00000 0.00000 0.00000 1.91628 A18 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A19 1.88119 -0.00000 0.00000 -0.00000 -0.00000 1.88119 A20 1.91455 0.00000 -0.00000 0.00000 0.00000 1.91455 A21 1.81882 0.00000 0.00000 0.00000 0.00000 1.81882 A22 1.93516 -0.00000 0.00000 -0.00000 -0.00000 1.93516 A23 1.95328 -0.00000 -0.00000 0.00000 0.00000 1.95328 A24 1.89717 -0.00000 -0.00000 0.00000 0.00000 1.89718 A25 1.94929 -0.00000 -0.00000 0.00000 0.00000 1.94929 A26 1.90831 0.00000 0.00000 -0.00000 -0.00000 1.90830 A27 2.09083 -0.00000 -0.00000 0.00000 0.00000 2.09083 A28 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A29 2.07641 -0.00000 -0.00000 0.00000 0.00000 2.07641 A30 2.08603 0.00000 0.00000 -0.00000 -0.00000 2.08603 A31 2.12116 -0.00000 0.00000 0.00000 0.00000 2.12116 A32 2.07332 -0.00000 -0.00000 0.00000 0.00000 2.07332 A33 2.07273 -0.00000 -0.00000 0.00000 0.00000 2.07273 A34 2.08807 0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12124 -0.00000 -0.00000 0.00000 0.00000 2.12124 A36 2.03883 0.00000 -0.00000 0.00000 0.00000 2.03883 A37 2.08294 -0.00000 0.00000 -0.00000 -0.00000 2.08294 A38 2.16004 0.00000 -0.00000 0.00000 0.00000 2.16004 A39 2.15525 -0.00000 0.00000 -0.00000 -0.00000 2.15525 A40 2.07271 -0.00000 0.00000 -0.00000 -0.00000 2.07271 A41 2.12243 -0.00000 -0.00000 0.00000 0.00000 2.12243 A42 2.08611 0.00000 -0.00000 0.00000 0.00000 2.08611 A43 2.23459 -0.00000 -0.00000 -0.00000 -0.00000 2.23459 A44 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04567 A45 2.00283 0.00000 -0.00000 0.00000 0.00000 2.00283 A46 1.96411 0.00000 -0.00000 0.00000 0.00000 1.96411 A47 2.18407 -0.00000 -0.00000 -0.00000 -0.00000 2.18407 A48 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A49 1.94990 -0.00000 -0.00000 -0.00000 -0.00000 1.94990 A50 2.10081 -0.00000 -0.00000 0.00000 0.00000 2.10081 A51 2.23244 0.00000 0.00000 -0.00000 -0.00000 2.23244 A52 2.00652 0.00000 0.00000 0.00000 0.00000 2.00652 A53 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A54 2.18592 -0.00000 -0.00000 0.00000 0.00000 2.18592 A55 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A56 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A57 2.07393 0.00000 -0.00000 0.00000 0.00000 2.07393 A58 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09906 A60 2.07449 0.00000 -0.00000 0.00000 0.00000 2.07450 A61 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A62 2.10364 0.00000 -0.00000 0.00000 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-0.00000 3.13996 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 0.00062 0.00000 -0.00000 0.00000 0.00000 0.00062 D100 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D101 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D102 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D103 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D104 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D105 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D106 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.761887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230152 5.346593 7.787068 2 9 0 0.044604 7.361073 1.091963 3 9 0 2.852898 10.172275 4.829955 4 8 0 2.580987 5.935968 5.060879 5 1 0 1.628511 5.775167 5.082721 6 7 0 4.896329 6.187644 1.610495 7 7 0 4.767653 8.224603 2.622656 8 7 0 4.642583 7.220228 3.533627 9 7 0 1.795032 7.723318 8.796797 10 7 0 0.017619 9.123958 16.059976 11 6 0 4.921343 7.543490 1.497104 12 6 0 4.707284 6.022624 2.904783 13 6 0 4.300502 7.522367 4.899368 14 6 0 2.785930 7.338372 5.166105 15 6 0 1.986094 8.102608 4.061762 16 6 0 1.302778 7.385178 3.078318 17 6 0 0.705273 8.065961 2.025344 18 6 0 0.725455 9.462626 1.951797 19 6 0 1.431255 10.122445 2.922798 20 6 0 2.069460 9.490715 3.950345 21 6 0 2.399724 7.853149 6.493451 22 6 0 2.121202 7.130932 7.639332 23 6 0 1.842939 5.500859 9.435793 24 6 0 1.649020 6.835196 9.798392 25 6 0 1.301697 7.304427 11.142819 26 6 0 1.168544 6.418309 12.221399 27 6 0 0.838995 6.880590 13.484066 28 6 0 0.634547 8.252541 13.695992 29 6 0 0.767006 9.146672 12.622465 30 6 0 1.096649 8.674463 11.363714 31 6 0 0.295515 8.732453 14.994758 32 1 0 5.065972 8.051157 0.553793 33 1 0 4.612848 5.085436 3.434464 34 1 0 1.287383 6.302018 3.074981 35 1 0 0.151252 9.963888 1.175808 36 1 0 2.333608 8.929781 6.607848 37 1 0 1.765778 4.623692 10.063696 38 1 0 1.326242 5.353335 12.077663 39 1 0 0.737933 6.190112 14.314728 40 1 0 0.609096 10.207273 12.788319 41 1 0 1.201982 9.356363 10.526732 42 1 0 4.592817 8.553570 5.092866 43 1 0 4.842512 6.852569 5.574061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325243 0.000000 3 F 5.693815 5.455452 0.000000 4 O 2.811148 4.921022 4.251301 0.000000 5 H 2.803415 4.577118 4.571386 0.966201 0.000000 6 N 6.779817 5.018470 5.515235 4.162848 4.785930 7 N 6.433739 5.039435 3.511678 3.995534 4.680371 8 N 5.236610 5.207973 3.687549 2.869147 3.684091 9 N 2.618722 7.909469 4.780408 4.215380 4.197306 10 N 9.359743 15.071493 11.629752 11.735172 11.589197 11 C 7.185576 4.896938 4.721956 4.556521 5.179417 12 C 5.516330 5.178644 4.936055 3.029422 3.779351 13 C 4.166431 5.712708 3.020329 2.345098 3.197791 14 C 3.338490 4.910603 2.854556 1.421201 1.946839 15 C 4.640375 3.624771 2.371706 2.458956 2.566555 16 C 5.214228 2.351423 3.638546 2.768497 2.591499 17 C 6.551158 1.343337 4.112747 4.155676 3.930351 18 C 7.297686 2.370527 3.648754 5.054375 4.920929 19 C 6.863535 3.591648 2.379243 4.839408 4.858292 20 C 5.649779 4.099484 1.360886 3.759146 3.909221 21 C 2.825777 5.913104 2.889798 2.400146 2.627343 22 C 1.793756 6.872647 4.204491 2.878848 2.935490 23 C 1.700596 8.735783 6.637461 4.458016 4.366973 24 C 2.568867 8.868631 6.104981 4.911334 4.833388 25 C 3.994523 10.129324 7.105141 6.363903 6.258612 26 C 4.683896 11.225703 8.459477 7.314417 7.182334 27 C 6.061704 12.426832 9.475475 8.653146 8.510458 28 C 6.775387 12.649281 9.338794 9.149881 9.017415 29 C 6.321587 11.690283 8.131791 8.412891 8.304034 30 C 5.015172 10.408683 6.929492 7.030530 6.938276 31 C 8.194978 13.972522 10.580006 10.570036 10.429329 32 H 8.226591 5.097056 5.261406 5.564440 6.124333 33 H 4.968963 5.615576 5.560643 2.738081 3.478325 34 H 4.899532 2.568746 4.528759 2.398165 2.103559 35 H 8.327664 2.606348 4.549188 6.100945 5.915374 36 H 3.773658 6.174575 2.230327 3.378939 3.574180 37 H 2.433365 9.536650 7.704586 5.235915 5.114181 38 H 4.384781 11.240961 8.836409 7.151860 7.014165 39 H 6.748970 13.292606 10.501982 9.439023 9.284140 40 H 7.160066 12.050903 8.268702 9.046863 8.947570 41 H 4.963985 9.712651 5.987028 6.593657 6.530248 42 H 4.808909 6.173777 2.390951 3.301564 4.062848 43 H 3.740292 6.585416 3.941156 2.493593 3.425202 6 7 8 9 10 6 N 0.000000 7 N 2.278207 0.000000 8 N 2.197511 1.361719 0.000000 9 N 7.976169 6.870792 6.005215 0.000000 10 N 15.530977 14.280519 13.487917 7.607546 0.000000 11 C 1.360809 1.324539 2.080777 7.943027 15.447382 12 C 1.318390 2.220800 1.354211 6.788917 14.306304 13 C 3.599054 2.427918 1.439985 4.637641 12.060984 14 C 4.291890 3.343915 2.475097 3.783118 11.381049 15 C 4.259726 3.134164 2.848589 4.754043 12.201442 16 C 4.062290 3.594110 3.374732 5.749579 13.160487 17 C 4.611412 4.109121 4.300301 6.867136 14.091242 18 C 5.313961 4.280435 4.782722 7.143053 14.129983 19 C 5.404769 3.850122 4.371339 6.355471 13.250690 20 C 4.937243 3.262828 3.456838 5.165956 12.287706 21 C 5.731509 4.552814 3.767169 2.384934 9.940210 22 C 6.703581 5.776405 4.818937 1.340534 8.905305 23 C 8.427939 7.898833 6.754984 2.312993 7.767782 24 C 8.832101 7.946541 6.953917 1.346579 6.863478 25 C 10.248600 9.244066 8.310741 2.433654 5.397960 26 C 11.249039 10.409234 9.390922 3.717988 4.835270 27 C 12.566775 11.628025 10.658043 4.857436 3.513213 28 C 12.980209 11.819565 10.972861 5.062501 2.593913 29 C 12.127269 10.809791 10.066691 4.209337 3.518320 30 C 10.758584 9.491298 8.717724 2.825151 4.839548 31 C 14.379918 13.165365 12.350763 6.456131 1.168414 32 H 2.148971 2.097444 3.122356 8.874324 16.342535 33 H 2.149905 3.246131 2.137301 6.607051 14.029587 34 H 3.896445 4.001651 3.508680 5.917515 13.348623 35 H 6.079862 5.140977 5.767065 8.111821 14.908447 36 H 6.249832 4.722670 4.207704 2.556778 9.733665 37 H 9.148929 8.794708 7.593406 3.348667 7.698300 38 H 11.090681 10.463491 9.353286 4.074391 5.638166 39 H 13.367491 12.533250 11.512583 5.823723 3.488867 40 H 12.628600 11.160882 10.528095 4.848580 3.496734 41 H 10.158163 8.744673 8.081110 2.451779 5.663348 42 H 4.220975 2.498144 2.052195 4.715509 11.896860 43 H 4.019313 3.255591 2.082911 4.520107 11.764064 11 12 13 14 15 11 C 0.000000 12 C 2.083367 0.000000 13 C 3.458510 2.528453 0.000000 14 C 4.250133 3.245978 1.548848 0.000000 15 C 3.937737 3.615220 2.528785 1.563128 0.000000 16 C 3.952128 3.671149 3.510185 2.561403 1.395990 17 C 4.281034 4.578726 4.634780 3.837043 2.406001 18 C 4.636303 5.347594 5.023320 4.369186 2.809058 19 C 4.567748 5.247973 4.347392 3.823432 2.384287 20 C 4.235955 4.480957 3.122914 2.573710 1.395065 21 C 5.605170 4.642649 2.502693 1.475126 2.479199 22 C 6.762985 5.507461 3.522779 2.569386 3.709638 23 C 8.756238 7.150580 5.541233 4.742986 5.972420 24 C 8.951043 7.585189 5.612753 4.796231 5.884631 25 C 10.305281 9.005903 6.929719 6.158345 7.158691 26 C 11.417532 9.973895 8.039916 7.296549 8.371674 27 C 12.680389 11.296946 9.278521 8.555033 9.570213 28 C 12.949604 11.747762 9.557875 8.844384 9.729725 29 C 11.983421 10.941610 8.646976 7.933682 8.709873 30 C 10.642245 9.571962 7.306146 6.561187 7.378119 31 C 14.317772 13.151972 10.927997 10.234650 11.080847 32 H 1.080961 3.125821 4.444051 5.194234 4.668419 33 H 3.144927 1.080648 2.860443 3.378154 4.049280 34 H 4.151700 3.435513 3.727805 2.773531 2.168884 35 H 5.358668 6.267404 6.086231 5.455029 3.893551 36 H 5.893885 5.272437 2.961147 2.194494 2.699544 37 H 9.584848 7.865081 6.441850 5.691800 6.940793 38 H 11.387263 9.799036 8.067145 7.337621 8.499916 39 H 13.550795 12.081831 10.154595 9.445110 10.504231 40 H 12.376702 11.488722 9.114315 8.430145 9.081770 41 H 9.932489 9.027462 6.680688 5.942853 6.631936 42 H 3.749359 3.347611 1.089159 2.178740 2.839287 43 H 4.135839 2.798596 1.094356 2.152199 3.465368 16 17 18 19 20 16 C 0.000000 17 C 1.388968 0.000000 18 C 2.432723 1.398746 0.000000 19 C 2.744690 2.358304 1.369802 0.000000 20 C 2.404480 2.756186 2.408596 1.364640 0.000000 21 C 3.617377 4.783349 5.101001 4.340184 3.042710 22 C 4.640831 5.864810 6.303408 5.627688 4.379484 23 C 6.652813 7.923937 8.541344 7.996727 6.786781 24 C 6.751427 7.926268 8.326188 7.624121 6.436475 25 C 8.064906 9.168642 9.458581 8.690613 7.556520 26 C 9.195042 10.338709 10.720490 10.012673 8.869141 27 C 10.428293 11.520646 11.818334 11.063489 9.960855 28 C 10.673980 11.672353 11.806721 10.963256 9.928226 29 C 9.720117 10.652264 10.675425 9.771229 8.776128 30 C 8.387642 9.366355 9.452151 8.570746 7.521348 31 C 12.034587 12.992991 13.070456 12.204680 11.211641 32 H 4.580216 4.602322 4.773547 4.807658 4.752681 33 H 4.046260 5.112562 6.039033 5.979615 5.112870 34 H 1.083274 2.133561 3.400992 3.826162 3.397896 35 H 3.405188 2.151924 1.087719 2.171526 3.406094 36 H 3.988232 4.939332 4.954683 3.976969 2.728872 37 H 7.525668 8.808461 9.502655 9.018903 7.820051 38 H 9.225895 10.430390 10.944422 10.323129 9.150059 39 H 11.313892 12.431767 12.788728 12.071455 10.958439 40 H 10.135558 10.974338 10.862700 9.900084 8.986429 41 H 7.705492 8.613098 8.588823 7.645866 6.634714 42 H 4.030868 4.975987 5.064502 4.143192 2.924196 43 H 4.363728 5.584125 6.073167 5.418299 4.157654 21 22 23 24 25 21 C 0.000000 22 C 1.382829 0.000000 23 C 3.807972 2.441688 0.000000 24 C 3.538704 2.229788 1.396258 0.000000 25 C 4.808678 3.602237 2.541602 1.465706 0.000000 26 C 6.031912 4.733997 3.009340 2.505118 1.402238 27 C 7.228447 5.988960 4.393186 3.773910 2.423875 28 C 7.426437 6.336503 5.213565 4.269579 2.804051 29 C 6.473314 5.543345 4.960289 3.754499 2.422626 30 C 5.108036 4.159714 3.787558 2.477550 1.402797 31 C 8.801881 7.745986 6.613608 5.695066 4.229550 32 H 6.513648 7.728088 9.786822 9.930596 11.262985 33 H 4.681404 5.298421 6.622757 7.235020 8.677925 34 H 3.915258 4.713349 6.435094 6.754208 8.129886 35 H 6.147209 7.326902 9.539800 9.294137 10.379671 36 H 1.084710 2.084450 4.471637 3.877566 4.926721 37 H 4.855711 3.505726 1.081498 2.230418 2.926810 38 H 6.211671 4.846709 2.695963 2.737731 2.163630 39 H 8.166984 6.881823 5.049764 4.652258 3.408890 40 H 6.955115 6.185661 5.908649 4.625150 3.407914 41 H 4.467840 3.759599 4.057818 2.662068 2.144749 42 H 2.694789 3.823254 5.978452 5.810398 6.999555 43 H 2.795291 3.427588 5.073217 5.295627 6.614576 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413293 1.403196 0.000000 29 C 2.786764 2.425421 1.403380 0.000000 30 C 2.414752 2.789311 2.414762 1.384233 0.000000 31 C 3.716041 2.450909 1.425501 2.453906 3.718825 32 H 12.409237 13.653919 13.870669 12.858231 11.532494 33 H 9.531527 10.883889 11.452352 10.756556 9.387107 34 H 9.147930 10.434791 10.818346 9.975837 8.623687 35 H 11.645218 12.707200 12.645841 11.492300 10.312605 36 H 6.259139 7.329081 7.320331 6.219076 4.920723 37 H 2.869324 4.201363 5.257547 5.291710 4.306568 38 H 1.086139 2.132579 3.391582 3.872850 3.404751 39 H 2.149308 1.084884 2.155722 3.406736 3.874166 40 H 3.871773 3.406425 2.155340 1.085042 2.148654 41 H 3.391928 3.873891 3.403617 2.150645 1.084722 42 H 8.191519 9.343569 9.474825 8.466609 7.180623 43 H 7.607479 8.865502 9.253791 8.458881 7.132382 31 32 33 34 35 31 C 0.000000 32 H 15.223761 0.000000 33 H 12.867808 4.159217 0.000000 34 H 12.205405 4.867607 3.559216 0.000000 35 H 13.874460 5.310359 6.986177 4.278661 0.000000 36 H 8.633251 6.699953 5.481267 4.525580 5.944671 37 H 6.584752 10.633769 7.229504 7.203317 10.493757 38 H 4.581515 12.412227 9.250861 9.052612 11.894883 39 H 2.668646 14.545059 11.602388 11.253726 13.682719 40 H 2.672415 13.198341 11.391130 10.490950 11.624082 41 H 4.601544 10.774669 8.954054 8.053876 9.429364 42 H 10.795660 4.591239 3.844301 4.479647 6.087680 43 H 10.628202 5.166201 2.784488 4.380348 7.143729 36 37 38 39 40 36 H 0.000000 37 H 5.550470 0.000000 38 H 6.612460 2.186694 0.000000 39 H 8.333545 4.645580 2.459830 0.000000 40 H 6.542488 6.319641 4.957827 4.299314 0.000000 41 H 4.101244 4.788574 4.294771 4.958770 2.488039 42 H 2.746040 6.938677 8.348617 10.270775 8.821835 43 H 3.417328 5.881412 7.543785 9.679136 9.012290 41 42 43 41 H 0.000000 42 H 6.455164 0.000000 43 H 6.637123 1.785302 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): 0.3466204 0.0570328 0.0542724 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 2810.7536670703 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7502288831 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.000024 0.000009 -0.000001 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. SCF Done: E(RM06L) = -1754.59598540 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0064 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 0.000002897 0.000000595 0.000001160 2 9 0.000000708 -0.000004937 -0.000000173 3 9 -0.000002277 0.000000530 -0.000000724 4 8 0.000002510 -0.000000312 0.000000696 5 1 0.000001851 -0.000001329 0.000000721 6 7 0.000001971 0.000001221 0.000000967 7 7 -0.000000715 0.000001258 0.000000654 8 7 0.000000902 0.000002777 -0.000000101 9 7 -0.000000377 0.000000360 0.000000609 10 7 -0.000003143 0.000000749 -0.000000841 11 6 0.000000798 0.000000557 0.000000567 12 6 0.000002420 0.000001180 0.000000147 13 6 -0.000000280 0.000001763 0.000000446 14 6 -0.000000014 -0.000000180 -0.000000288 15 6 0.000000813 -0.000000640 0.000000945 16 6 0.000000478 -0.000002086 0.000000050 17 6 -0.000000116 -0.000003433 -0.000000429 18 6 -0.000001719 -0.000004117 -0.000000602 19 6 -0.000002375 -0.000001562 -0.000001309 20 6 -0.000003291 -0.000002606 -0.000001539 21 6 -0.000000004 0.000000206 -0.000000323 22 6 0.000000385 -0.000000355 -0.000000339 23 6 0.000001884 0.000000404 0.000000749 24 6 0.000000834 0.000000999 0.000000066 25 6 -0.000000035 0.000000324 0.000000027 26 6 0.000001004 0.000000999 0.000000377 27 6 0.000000166 0.000001005 0.000000024 28 6 -0.000001885 0.000000611 -0.000000144 29 6 -0.000002422 0.000000501 -0.000000828 30 6 -0.000001797 0.000000437 -0.000000380 31 6 -0.000001135 0.000001283 -0.000000707 32 1 0.000000059 0.000000996 0.000000161 33 1 0.000003252 0.000001555 0.000001101 34 1 0.000001871 -0.000002610 0.000000013 35 1 -0.000002348 -0.000004504 -0.000001181 36 1 -0.000001565 0.000000034 -0.000000394 37 1 0.000003115 0.000000639 0.000001063 38 1 0.000002214 0.000000899 0.000000826 39 1 0.000000952 0.000001101 0.000000402 40 1 -0.000003668 0.000000455 -0.000001167 41 1 -0.000002419 0.000000348 -0.000000789 42 1 -0.000000776 0.000002234 -0.000000121 43 1 0.000001276 0.000002650 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004937 RMS 0.000001531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001221 RMS 0.000000210 Search for a local minimum. Step number 17 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -7.73D-11 DEPred=-5.76D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.15D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00192 0.00639 0.00701 0.01029 0.01143 Eigenvalues --- 0.01361 0.01506 0.01578 0.01712 0.01798 Eigenvalues --- 0.01831 0.01889 0.01990 0.02022 0.02047 Eigenvalues --- 0.02056 0.02121 0.02129 0.02153 0.02170 Eigenvalues --- 0.02173 0.02181 0.02206 0.02212 0.02228 Eigenvalues --- 0.02266 0.02271 0.02284 0.02363 0.02393 Eigenvalues --- 0.02475 0.02494 0.02601 0.03684 0.04641 Eigenvalues --- 0.05016 0.05392 0.06348 0.06647 0.07639 Eigenvalues --- 0.07905 0.08424 0.09392 0.12907 0.14759 Eigenvalues --- 0.15729 0.15885 0.15992 0.16000 0.16001 Eigenvalues --- 0.16002 0.16011 0.16024 0.16204 0.16538 Eigenvalues --- 0.17500 0.18651 0.21414 0.22047 0.22652 Eigenvalues --- 0.22965 0.23024 0.23427 0.23629 0.23719 Eigenvalues --- 0.24078 0.24322 0.24881 0.24995 0.25001 Eigenvalues --- 0.25043 0.25078 0.25383 0.26059 0.26343 Eigenvalues --- 0.27634 0.27854 0.29783 0.33182 0.34112 Eigenvalues --- 0.34526 0.34832 0.34904 0.35004 0.35042 Eigenvalues --- 0.35141 0.35174 0.35318 0.35625 0.35639 Eigenvalues --- 0.35703 0.36202 0.36753 0.37953 0.39806 Eigenvalues --- 0.39988 0.41236 0.41484 0.41756 0.42274 Eigenvalues --- 0.44294 0.44606 0.44713 0.45165 0.45311 Eigenvalues --- 0.46113 0.46433 0.46676 0.48124 0.48508 Eigenvalues --- 0.49048 0.50186 0.51453 0.51629 0.53031 Eigenvalues --- 0.53045 0.53403 0.54519 0.55406 0.56447 Eigenvalues --- 0.58288 0.64509 1.22434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.27686201D-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= 1.91846273D-03 Quartic linear search produced a step of -0.06243. Iteration 1 RMS(Cart)= 0.00002653 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 3.38971 -0.00000 0.00000 -0.00000 -0.00000 3.38971 R2 3.21366 -0.00000 0.00000 -0.00000 -0.00000 3.21366 R3 2.53854 0.00000 -0.00000 0.00000 0.00000 2.53854 R4 2.57170 0.00000 -0.00000 0.00000 0.00000 2.57170 R5 1.82586 0.00000 -0.00000 0.00000 0.00000 1.82586 R6 2.68568 0.00000 0.00000 -0.00000 -0.00000 2.68568 R7 2.57156 -0.00000 0.00000 -0.00000 -0.00000 2.57156 R8 2.49140 -0.00000 0.00000 -0.00000 -0.00000 2.49140 R9 2.57328 -0.00000 0.00000 -0.00000 -0.00000 2.57327 R10 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R11 2.55909 0.00000 -0.00000 0.00000 0.00000 2.55909 R12 2.72118 0.00000 0.00000 -0.00000 -0.00000 2.72118 R13 2.53324 0.00000 -0.00000 0.00000 0.00000 2.53324 R14 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R15 2.20798 -0.00000 0.00000 -0.00000 -0.00000 2.20798 R16 2.04272 -0.00000 -0.00000 0.00000 0.00000 2.04272 R17 2.04213 -0.00000 -0.00000 0.00000 0.00000 2.04213 R18 2.92690 -0.00000 -0.00000 0.00000 0.00000 2.92690 R19 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R20 2.06803 0.00000 -0.00000 0.00000 0.00000 2.06803 R21 2.95388 0.00000 0.00000 0.00000 0.00000 2.95388 R22 2.78758 0.00000 0.00000 -0.00000 -0.00000 2.78758 R23 2.63804 0.00000 0.00000 -0.00000 0.00000 2.63804 R24 2.63629 -0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.62477 -0.00000 -0.00000 0.00000 0.00000 2.62477 R26 2.04709 0.00000 -0.00000 0.00000 0.00000 2.04709 R27 2.64325 -0.00000 0.00000 -0.00000 -0.00000 2.64325 R28 2.58855 0.00000 -0.00000 0.00000 0.00000 2.58855 R29 2.05549 0.00000 -0.00000 0.00000 0.00000 2.05549 R30 2.57880 0.00000 0.00000 -0.00000 -0.00000 2.57880 R31 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R32 2.04980 -0.00000 -0.00000 0.00000 0.00000 2.04981 R33 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R34 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04374 R35 2.76978 -0.00000 -0.00000 0.00000 0.00000 2.76978 R36 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R37 2.65090 0.00000 0.00000 -0.00000 -0.00000 2.65090 R38 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R39 2.05251 0.00000 -0.00000 0.00000 0.00000 2.05251 R40 2.65166 0.00000 0.00000 -0.00000 -0.00000 2.65166 R41 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R42 2.65200 0.00000 0.00000 -0.00000 -0.00000 2.65200 R43 2.69381 -0.00000 -0.00000 -0.00000 -0.00000 2.69381 R44 2.61582 -0.00000 -0.00000 0.00000 0.00000 2.61582 R45 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R46 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 A1 1.54658 0.00000 -0.00000 0.00000 0.00000 1.54658 A2 1.88043 -0.00000 0.00000 -0.00000 -0.00000 1.88043 A3 1.78150 -0.00000 0.00000 -0.00000 -0.00000 1.78150 A4 1.77201 -0.00000 0.00000 -0.00000 -0.00000 1.77201 A5 1.91478 0.00000 -0.00000 0.00000 0.00000 1.91478 A6 2.09619 -0.00000 0.00000 -0.00000 -0.00000 2.09619 A7 2.26182 0.00000 0.00000 -0.00000 -0.00000 2.26182 A8 1.95752 0.00000 0.00000 -0.00000 -0.00000 1.95752 A9 2.02574 0.00000 -0.00000 0.00000 0.00000 2.02574 A10 2.14493 -0.00000 0.00000 -0.00000 -0.00000 2.14493 A11 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A12 1.93054 0.00000 0.00000 -0.00000 -0.00000 1.93054 A13 2.21714 -0.00000 -0.00000 0.00000 0.00000 2.21714 A14 2.13551 0.00000 0.00000 -0.00000 -0.00000 2.13551 A15 1.95057 0.00000 0.00000 -0.00000 0.00000 1.95057 A16 1.87905 -0.00000 0.00000 -0.00000 -0.00000 1.87905 A17 1.91628 -0.00000 -0.00000 -0.00000 -0.00000 1.91628 A18 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A19 1.88119 0.00000 0.00000 -0.00000 -0.00000 1.88119 A20 1.91455 -0.00000 -0.00000 0.00000 0.00000 1.91455 A21 1.81882 0.00000 -0.00000 0.00000 0.00000 1.81882 A22 1.93516 -0.00000 0.00000 0.00000 0.00000 1.93516 A23 1.95328 -0.00000 -0.00000 -0.00000 -0.00000 1.95328 A24 1.89718 -0.00000 -0.00000 0.00000 0.00000 1.89718 A25 1.94929 -0.00000 -0.00000 0.00000 0.00000 1.94930 A26 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A27 2.09083 -0.00000 -0.00000 0.00000 0.00000 2.09083 A28 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A29 2.07641 -0.00000 -0.00000 -0.00000 -0.00000 2.07641 A30 2.08603 0.00000 0.00000 0.00000 0.00000 2.08603 A31 2.12116 0.00000 -0.00000 0.00000 0.00000 2.12116 A32 2.07332 -0.00000 -0.00000 -0.00000 -0.00000 2.07331 A33 2.07273 -0.00000 -0.00000 -0.00000 -0.00000 2.07273 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12124 -0.00000 -0.00000 -0.00000 -0.00000 2.12124 A36 2.03883 0.00000 -0.00000 0.00000 0.00000 2.03883 A37 2.08294 -0.00000 0.00000 -0.00000 -0.00000 2.08294 A38 2.16004 -0.00000 -0.00000 0.00000 0.00000 2.16004 A39 2.15525 -0.00000 0.00000 -0.00000 -0.00000 2.15525 A40 2.07271 -0.00000 0.00000 -0.00000 -0.00000 2.07271 A41 2.12243 -0.00000 -0.00000 -0.00000 -0.00000 2.12243 A42 2.08611 0.00000 -0.00000 0.00000 0.00000 2.08611 A43 2.23459 0.00000 0.00000 0.00000 0.00000 2.23459 A44 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 A45 2.00283 -0.00000 -0.00000 0.00000 0.00000 2.00283 A46 1.96411 -0.00000 -0.00000 -0.00000 -0.00000 1.96411 A47 2.18407 0.00000 0.00000 0.00000 0.00000 2.18407 A48 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A49 1.94990 -0.00000 0.00000 -0.00000 -0.00000 1.94990 A50 2.10081 -0.00000 -0.00000 0.00000 0.00000 2.10082 A51 2.23244 0.00000 0.00000 -0.00000 -0.00000 2.23244 A52 2.00652 0.00000 -0.00000 0.00000 0.00000 2.00652 A53 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A54 2.18592 -0.00000 -0.00000 -0.00000 -0.00000 2.18592 A55 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A56 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A57 2.07393 -0.00000 -0.00000 0.00000 0.00000 2.07393 A58 2.10962 0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A60 2.07450 -0.00000 -0.00000 0.00000 0.00000 2.07450 A61 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A62 2.10364 -0.00000 -0.00000 0.00000 0.00000 2.10364 A63 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A64 2.08708 -0.00000 -0.00000 0.00000 0.00000 2.08709 A65 2.09604 0.00000 0.00000 -0.00000 -0.00000 2.09604 A66 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A67 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A68 2.08531 0.00000 0.00000 -0.00000 -0.00000 2.08531 A69 2.10262 -0.00000 -0.00000 0.00000 0.00000 2.10262 A70 2.10734 0.00000 0.00000 -0.00000 -0.00000 2.10734 A71 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A72 2.10637 -0.00000 -0.00000 0.00000 0.00000 2.10637 A73 3.13990 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 A74 3.14152 -0.00000 -0.00000 -0.00003 -0.00003 3.14149 D1 -0.01230 0.00000 0.00000 0.00000 0.00000 -0.01229 D2 3.07650 0.00000 -0.00000 0.00000 0.00000 3.07650 D3 0.00365 -0.00000 -0.00000 -0.00000 -0.00000 0.00365 D4 3.13695 -0.00000 0.00000 -0.00001 -0.00001 3.13694 D5 -2.99092 -0.00000 -0.00000 0.00003 0.00003 -2.99090 D6 -0.95274 -0.00000 -0.00000 0.00003 0.00003 -0.95271 D7 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0.00000 0.00000 0.08455 D62 -3.10878 0.00000 0.00000 0.00000 0.00000 -3.10877 D63 -3.12655 0.00000 0.00000 0.00000 0.00000 -3.12655 D64 0.06923 -0.00000 -0.00000 0.00000 0.00000 0.06923 D65 0.06722 0.00000 -0.00000 0.00000 0.00000 0.06723 D66 -3.02018 -0.00000 -0.00000 0.00000 0.00000 -3.02018 D67 -0.02959 -0.00000 -0.00000 -0.00000 -0.00000 -0.02960 D68 3.05518 -0.00000 0.00000 -0.00000 -0.00000 3.05518 D69 3.04337 -0.00000 0.00000 -0.00001 -0.00001 3.04336 D70 -0.03052 0.00000 0.00000 -0.00000 -0.00000 -0.03052 D71 0.04291 0.00000 -0.00000 0.00001 0.00001 0.04292 D72 3.12683 0.00000 -0.00000 0.00001 0.00001 3.12684 D73 -3.08329 0.00000 0.00000 0.00000 0.00000 -3.08329 D74 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D75 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D76 3.13928 0.00000 0.00000 -0.00000 -0.00000 3.13928 D77 -3.12686 0.00000 -0.00000 0.00001 0.00001 -3.12685 D78 0.00676 0.00000 -0.00000 0.00000 0.00000 0.00677 D79 -3.11676 0.00000 -0.00000 0.00005 0.00004 -3.11672 D80 0.02403 0.00000 -0.00000 0.00005 0.00004 0.02407 D81 0.03316 0.00000 -0.00000 0.00005 0.00005 0.03320 D82 -3.10924 0.00000 -0.00000 0.00005 0.00005 -3.10919 D83 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D84 0.00375 0.00000 -0.00000 0.00001 0.00001 0.00376 D85 0.00150 0.00000 -0.00000 0.00000 0.00000 0.00150 D86 -3.13704 0.00000 -0.00000 0.00001 0.00001 -3.13704 D87 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D88 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D89 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D90 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D91 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D92 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D93 3.13798 -0.00000 0.00000 -0.00001 -0.00001 3.13797 D94 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D95 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D98 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 0.00062 -0.00000 -0.00000 -0.00000 -0.00000 0.00062 D100 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D101 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D102 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D105 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D106 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.969097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230127 5.346588 7.787065 2 9 0 0.044580 7.361076 1.091999 3 9 0 2.852938 10.172266 4.829949 4 8 0 2.581007 5.935962 5.060886 5 1 0 1.628529 5.775166 5.082713 6 7 0 4.896307 6.187656 1.610470 7 7 0 4.767651 8.224608 2.622648 8 7 0 4.642592 7.220227 3.533613 9 7 0 1.795053 7.723318 8.796800 10 7 0 0.017584 9.123963 16.059964 11 6 0 4.921324 7.543502 1.497089 12 6 0 4.707282 6.022626 2.904760 13 6 0 4.300525 7.522357 4.899360 14 6 0 2.785955 7.338365 5.166109 15 6 0 1.986108 8.102604 4.061774 16 6 0 1.302778 7.385176 3.078339 17 6 0 0.705263 8.065962 2.025372 18 6 0 0.725448 9.462626 1.951825 19 6 0 1.431264 10.122444 2.922815 20 6 0 2.069479 9.490711 3.950354 21 6 0 2.399760 7.853143 6.493457 22 6 0 2.121216 7.130929 7.639334 23 6 0 1.842904 5.500855 9.435787 24 6 0 1.649015 6.835195 9.798391 25 6 0 1.301692 7.304429 11.142817 26 6 0 1.168563 6.418315 12.221404 27 6 0 0.839012 6.880599 13.484070 28 6 0 0.634538 8.252547 13.695987 29 6 0 0.766974 9.146674 12.622454 30 6 0 1.096620 8.674463 11.363705 31 6 0 0.295506 8.732461 14.994753 32 1 0 5.065941 8.051176 0.553780 33 1 0 4.612852 5.085435 3.434436 34 1 0 1.287380 6.302017 3.074998 35 1 0 0.151234 9.963889 1.175844 36 1 0 2.333666 8.929777 6.607858 37 1 0 1.765712 4.623687 10.063686 38 1 0 1.326286 5.353344 12.077674 39 1 0 0.737970 6.190124 14.314738 40 1 0 0.609045 10.207272 12.788303 41 1 0 1.201935 9.356359 10.526717 42 1 0 4.592846 8.553556 5.092862 43 1 0 4.842537 6.852549 5.574042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325210 0.000000 3 F 5.693821 5.455451 0.000000 4 O 2.811144 4.921024 4.251300 0.000000 5 H 2.803412 4.577096 4.571384 0.966202 0.000000 6 N 6.779841 5.018465 5.515209 4.162852 4.785916 7 N 6.433757 5.039443 3.511649 3.995537 4.680360 8 N 5.236637 5.207978 3.687531 2.869152 3.684086 9 N 2.618721 7.909447 4.780415 4.215379 4.197317 10 N 9.359742 15.071446 11.629764 11.735170 11.589203 11 C 7.185595 4.896940 4.721925 4.556525 5.179402 12 C 5.516360 5.178643 4.936037 3.029429 3.779343 13 C 4.166456 5.712713 3.020322 2.345098 3.197789 14 C 3.338492 4.910604 2.854555 1.421200 1.946838 15 C 4.640362 3.624771 2.371706 2.458956 2.566543 16 C 5.214204 2.351423 3.638544 2.768499 2.591479 17 C 6.551131 1.343337 4.112746 4.155678 3.930331 18 C 7.297661 2.370527 3.648753 5.054376 4.920912 19 C 6.863521 3.591649 2.379243 4.839410 4.858281 20 C 5.649771 4.099483 1.360887 3.759147 3.909213 21 C 2.825777 5.913101 2.889803 2.400145 2.627353 22 C 1.793755 6.872627 4.204497 2.878845 2.935497 23 C 1.700596 8.735743 6.637469 4.458013 4.366974 24 C 2.568867 8.868598 6.104988 4.911332 4.833394 25 C 3.994522 10.129289 7.105150 6.363902 6.258621 26 C 4.683896 11.225676 8.459484 7.314416 7.182348 27 C 6.061704 12.426802 9.475483 8.653145 8.510471 28 C 6.775386 12.649241 9.338803 9.149879 9.017423 29 C 6.321587 11.690236 8.131803 8.412889 8.304038 30 C 5.015171 10.408637 6.929504 7.030528 6.938278 31 C 8.194977 13.972481 10.580015 10.570034 10.429337 32 H 8.226606 5.097057 5.261371 5.564443 6.124316 33 H 4.969000 5.615574 5.560630 2.738089 3.478323 34 H 4.899510 2.568744 4.528758 2.398170 2.103538 35 H 8.327635 2.606346 4.549188 6.100946 5.915355 36 H 3.773658 6.174581 2.230332 3.378940 3.574193 37 H 2.433366 9.536601 7.704595 5.235912 5.114178 38 H 4.384780 11.240944 8.836413 7.151859 7.014183 39 H 6.748970 13.292582 10.501988 9.439023 9.284157 40 H 7.160066 12.050850 8.268717 9.046862 8.947571 41 H 4.963984 9.712597 5.987042 6.593654 6.530245 42 H 4.808931 6.173787 2.390946 3.301563 4.062847 43 H 3.740331 6.585416 3.941155 2.493588 3.425202 6 7 8 9 10 6 N 0.000000 7 N 2.278208 0.000000 8 N 2.197511 1.361718 0.000000 9 N 7.976176 6.870792 6.005224 0.000000 10 N 15.530993 14.280527 13.487935 7.607546 0.000000 11 C 1.360809 1.324539 2.080775 7.943027 15.447390 12 C 1.318390 2.220800 1.354212 6.788930 14.306326 13 C 3.599053 2.427917 1.439985 4.637652 12.061004 14 C 4.291887 3.343911 2.475097 3.783119 11.381051 15 C 4.259716 3.134159 2.848588 4.754033 12.201427 16 C 4.062284 3.594113 3.374736 5.749563 13.160460 17 C 4.611402 4.109125 4.300305 6.867116 14.091204 18 C 5.313946 4.280432 4.782721 7.143034 14.129945 19 C 5.404751 3.850112 4.371335 6.355458 13.250665 20 C 4.937225 3.262814 3.456831 5.165949 12.287694 21 C 5.731507 4.552808 3.767169 2.384935 9.940211 22 C 6.703589 5.776408 4.818948 1.340535 8.905305 23 C 8.427963 7.898851 6.755010 2.312993 7.767781 24 C 8.832116 7.946549 6.953934 1.346578 6.863477 25 C 10.248614 9.244073 8.310758 2.433654 5.397960 26 C 11.249054 10.409238 9.390935 3.717988 4.835269 27 C 12.566789 11.628028 10.658056 4.857436 3.513212 28 C 12.980223 11.819570 10.972877 5.062500 2.593913 29 C 12.127283 10.809799 10.066710 4.209337 3.518320 30 C 10.758598 9.491307 8.717744 2.825152 4.839548 31 C 14.379932 13.165370 12.350779 6.456131 1.168414 32 H 2.148971 2.097444 3.122355 8.874321 16.342537 33 H 2.149905 3.246131 2.137301 6.607069 14.029617 34 H 3.896444 4.001658 3.508687 5.917504 13.348599 35 H 6.079848 5.140977 5.767066 8.111798 14.908399 36 H 6.249820 4.722652 4.207694 2.556778 9.733666 37 H 9.148961 8.794732 7.593439 3.348667 7.698298 38 H 11.090694 10.463492 9.353295 4.074390 5.638166 39 H 13.367505 12.533252 11.512595 5.823722 3.488866 40 H 12.628614 11.160892 10.528117 4.848581 3.496734 41 H 10.158176 8.744684 8.081132 2.451780 5.663349 42 H 4.220976 2.498144 2.052195 4.715516 11.896878 43 H 4.019313 3.255592 2.082910 4.520129 11.764101 11 12 13 14 15 11 C 0.000000 12 C 2.083366 0.000000 13 C 3.458509 2.528453 0.000000 14 C 4.250128 3.245978 1.548849 0.000000 15 C 3.937727 3.615215 2.528787 1.563129 0.000000 16 C 3.952125 3.671147 3.510189 2.561404 1.395990 17 C 4.281030 4.578723 4.634784 3.837044 2.406001 18 C 4.636291 5.347587 5.023324 4.369187 2.809058 19 C 4.567730 5.247964 4.347395 3.823435 2.384289 20 C 4.235936 4.480947 3.122915 2.573712 1.395065 21 C 5.605164 4.642651 2.502694 1.475126 2.479197 22 C 6.762987 5.507474 3.522792 2.569387 3.709628 23 C 8.756255 7.150611 5.541259 4.742988 5.972405 24 C 8.951051 7.585211 5.612771 4.796232 5.884618 25 C 10.305288 9.005924 6.929737 6.158346 7.158678 26 C 11.417539 9.973914 8.039927 7.296549 8.371664 27 C 12.680395 11.296966 9.278533 8.555034 9.570202 28 C 12.949609 11.747782 9.557891 8.844384 9.729711 29 C 11.983427 10.941631 8.646998 7.933684 8.709857 30 C 10.642252 9.571984 7.306170 6.561189 7.378102 31 C 14.317777 13.151992 10.928014 10.234650 11.080833 32 H 1.080961 3.125820 4.444049 5.194229 4.668408 33 H 3.144927 1.080648 2.860443 3.378156 4.049277 34 H 4.151702 3.435516 3.727810 2.773534 2.168885 35 H 5.358659 6.267398 6.086236 5.455029 3.893551 36 H 5.893869 5.272430 2.961137 2.194493 2.699547 37 H 9.584873 7.865119 6.441881 5.691803 6.940776 38 H 11.387268 9.799052 8.067150 7.337620 8.499908 39 H 13.550800 12.081850 10.154604 9.445110 10.504222 40 H 12.376709 11.488744 9.114342 8.430148 9.081753 41 H 9.932496 9.027484 6.680717 5.942856 6.631916 42 H 3.749359 3.347611 1.089159 2.178741 2.839293 43 H 4.135839 2.798595 1.094356 2.152198 3.465368 16 17 18 19 20 16 C 0.000000 17 C 1.388968 0.000000 18 C 2.432723 1.398745 0.000000 19 C 2.744692 2.358305 1.369802 0.000000 20 C 2.404479 2.756184 2.408594 1.364640 0.000000 21 C 3.617374 4.783346 5.100997 4.340184 3.042710 22 C 4.640815 5.864792 6.303391 5.627677 4.379478 23 C 6.652786 7.923904 8.541313 7.996708 6.786771 24 C 6.751405 7.926240 8.326161 7.624104 6.436466 25 C 8.064883 9.168613 9.458552 8.690594 7.556511 26 C 9.195025 10.338687 10.720468 10.012659 8.869134 27 C 10.428275 11.520622 11.818309 11.063472 9.960847 28 C 10.673956 11.672321 11.806688 10.963235 9.928216 29 C 9.720088 10.652225 10.675386 9.771203 8.776116 30 C 8.387613 9.366317 9.452113 8.570720 7.521335 31 C 12.034563 12.992958 13.070422 12.204658 11.211631 32 H 4.580212 4.602316 4.773531 4.807635 4.752658 33 H 4.046258 5.112558 6.039027 5.979609 5.112863 34 H 1.083274 2.133560 3.400990 3.826164 3.397896 35 H 3.405187 2.151923 1.087719 2.171526 3.406093 36 H 3.988237 4.939337 4.954688 3.976974 2.728877 37 H 7.525637 8.808422 9.502618 9.018881 7.820039 38 H 9.225884 10.430376 10.944406 10.323118 9.150053 39 H 11.313877 12.431747 12.788707 12.071441 10.958432 40 H 10.135527 10.974295 10.862656 9.900055 8.986416 41 H 7.705457 8.613053 8.588778 7.645835 6.634699 42 H 4.030877 4.975997 5.064513 4.143201 2.924203 43 H 4.363728 5.584126 6.073169 5.418302 4.157657 21 22 23 24 25 21 C 0.000000 22 C 1.382829 0.000000 23 C 3.807973 2.441688 0.000000 24 C 3.538704 2.229789 1.396259 0.000000 25 C 4.808679 3.602238 2.541602 1.465707 0.000000 26 C 6.031911 4.733997 3.009340 2.505118 1.402238 27 C 7.228446 5.988960 4.393186 3.773910 2.423874 28 C 7.426437 6.336504 5.213565 4.269579 2.804050 29 C 6.473316 5.543346 4.960289 3.754499 2.422625 30 C 5.108038 4.159715 3.787557 2.477550 1.402797 31 C 8.801881 7.745986 6.613608 5.695066 4.229549 32 H 6.513640 7.728087 9.786836 9.930600 11.262988 33 H 4.681410 5.298440 6.622794 7.235048 8.677953 34 H 3.915258 4.713337 6.435069 6.754190 8.129868 35 H 6.147205 7.326882 9.539763 9.294105 10.379636 36 H 1.084710 2.084451 4.471637 3.877566 4.926721 37 H 4.855712 3.505727 1.081498 2.230419 2.926810 38 H 6.211668 4.846708 2.695963 2.737730 2.163630 39 H 8.166982 6.881823 5.049765 4.652258 3.408891 40 H 6.955118 6.185663 5.908649 4.625150 3.407914 41 H 4.467843 3.759600 4.057817 2.662068 2.144749 42 H 2.694786 3.823264 5.978475 5.810413 6.999569 43 H 2.795296 3.427611 5.073259 5.295660 6.614609 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413293 1.403196 0.000000 29 C 2.786764 2.425421 1.403380 0.000000 30 C 2.414752 2.789311 2.414762 1.384233 0.000000 31 C 3.716041 2.450909 1.425501 2.453906 3.718825 32 H 12.409240 13.653921 13.870670 12.858232 11.532496 33 H 9.531553 10.883916 11.452380 10.756585 9.387135 34 H 9.147917 10.434777 10.818326 9.975812 8.623662 35 H 11.645190 12.707169 12.645800 11.492252 10.312559 36 H 6.259138 7.329080 7.320331 6.219078 4.920726 37 H 2.869325 4.201363 5.257546 5.291709 4.306567 38 H 1.086140 2.132579 3.391583 3.872850 3.404751 39 H 2.149308 1.084884 2.155722 3.406736 3.874166 40 H 3.871774 3.406425 2.155340 1.085042 2.148654 41 H 3.391928 3.873892 3.403618 2.150645 1.084722 42 H 8.191525 9.343576 9.474838 8.466631 7.180646 43 H 7.607501 8.865526 9.253823 8.458921 7.132424 31 32 33 34 35 31 C 0.000000 32 H 15.223760 0.000000 33 H 12.867835 4.159217 0.000000 34 H 12.205385 4.867609 3.559218 0.000000 35 H 13.874418 5.310346 6.986171 4.278659 0.000000 36 H 8.633251 6.699934 5.481265 4.525587 5.944676 37 H 6.584751 10.633790 7.229549 7.203287 10.493713 38 H 4.581516 12.412229 9.250884 9.052606 11.894863 39 H 2.668645 14.545061 11.602414 11.253716 13.682693 40 H 2.672414 13.198341 11.391159 10.490922 11.624028 41 H 4.601544 10.774670 8.954083 8.053845 9.429310 42 H 10.795673 4.591239 3.844300 4.479655 6.087691 43 H 10.628234 5.166202 2.784486 4.380348 7.143732 36 37 38 39 40 36 H 0.000000 37 H 5.550471 0.000000 38 H 6.612456 2.186696 0.000000 39 H 8.333543 4.645581 2.459832 0.000000 40 H 6.542493 6.319639 4.957827 4.299314 0.000000 41 H 4.101249 4.788572 4.294771 4.958771 2.488040 42 H 2.746024 6.938706 8.348615 10.270777 8.821862 43 H 3.417322 5.881461 7.543797 9.679155 9.012336 41 42 43 41 H 0.000000 42 H 6.455195 0.000000 43 H 6.637171 1.785303 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): 0.3466201 0.0570328 0.0542725 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 2810.7541702611 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7507320734 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.000024 0.000010 -0.000003 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. SCF Done: E(RM06L) = -1754.59598540 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0064 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 0.000002768 0.000000432 0.000000985 2 9 0.000000761 -0.000004851 -0.000000082 3 9 -0.000002710 0.000000382 -0.000000712 4 8 0.000001762 -0.000000441 0.000000259 5 1 0.000002288 -0.000001424 0.000000850 6 7 0.000002351 0.000001290 0.000000815 7 7 -0.000000578 0.000001087 0.000000196 8 7 0.000000772 0.000002096 0.000000420 9 7 -0.000000323 0.000000349 0.000000116 10 7 -0.000002170 0.000000896 -0.000000637 11 6 0.000000611 0.000001004 -0.000000018 12 6 0.000002116 0.000001471 0.000000775 13 6 -0.000000307 0.000001722 0.000000617 14 6 0.000000425 0.000000044 -0.000000077 15 6 0.000000705 -0.000000397 0.000000521 16 6 0.000000378 -0.000002391 0.000000039 17 6 -0.000000007 -0.000003822 -0.000000376 18 6 -0.000001900 -0.000003463 -0.000000756 19 6 -0.000002598 -0.000002163 -0.000001406 20 6 -0.000002492 -0.000002427 -0.000001132 21 6 -0.000000025 0.000000319 -0.000000453 22 6 0.000000475 -0.000000020 0.000000126 23 6 0.000002005 0.000000487 0.000000952 24 6 0.000000718 0.000000787 0.000000247 25 6 0.000000014 0.000000333 -0.000000185 26 6 0.000000900 0.000000859 0.000000293 27 6 0.000000286 0.000000933 0.000000132 28 6 -0.000001083 0.000000820 0.000000124 29 6 -0.000002287 0.000000615 -0.000000879 30 6 -0.000001843 0.000000497 -0.000000457 31 6 -0.000003060 0.000001004 -0.000001030 32 1 0.000000073 0.000000976 0.000000171 33 1 0.000003198 0.000001603 0.000001069 34 1 0.000001876 -0.000002527 0.000000129 35 1 -0.000002214 -0.000004488 -0.000001055 36 1 -0.000001659 -0.000000024 -0.000000387 37 1 0.000003177 0.000000716 0.000001006 38 1 0.000002168 0.000000979 0.000000851 39 1 0.000000991 0.000001118 0.000000338 40 1 -0.000003625 0.000000371 -0.000001201 41 1 -0.000002453 0.000000285 -0.000000678 42 1 -0.000000745 0.000002120 -0.000000082 43 1 0.000001263 0.000002845 0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004851 RMS 0.000001509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000911 RMS 0.000000155 Search for a local minimum. Step number 18 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.55D-13 DEPred=-2.97D-11 R= 1.53D-02 Trust test= 1.53D-02 RLast= 1.29D-04 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00645 0.00720 0.01006 0.01126 Eigenvalues --- 0.01353 0.01527 0.01574 0.01707 0.01798 Eigenvalues --- 0.01829 0.01909 0.02000 0.02041 0.02048 Eigenvalues --- 0.02120 0.02128 0.02149 0.02159 0.02170 Eigenvalues --- 0.02173 0.02206 0.02212 0.02219 0.02240 Eigenvalues --- 0.02263 0.02267 0.02294 0.02371 0.02468 Eigenvalues --- 0.02479 0.02490 0.03167 0.04048 0.05025 Eigenvalues --- 0.05092 0.05482 0.06522 0.06670 0.07606 Eigenvalues --- 0.07914 0.08462 0.09443 0.12947 0.14998 Eigenvalues --- 0.15757 0.15901 0.15994 0.15999 0.16001 Eigenvalues --- 0.16001 0.16011 0.16028 0.16158 0.16599 Eigenvalues --- 0.17608 0.18162 0.21264 0.22046 0.22664 Eigenvalues --- 0.22965 0.23023 0.23507 0.23636 0.23789 Eigenvalues --- 0.24151 0.24320 0.24860 0.25001 0.25007 Eigenvalues --- 0.25023 0.25082 0.25299 0.26055 0.26343 Eigenvalues --- 0.27269 0.27926 0.30235 0.32865 0.34105 Eigenvalues --- 0.34448 0.34836 0.34898 0.34982 0.35042 Eigenvalues --- 0.35142 0.35175 0.35330 0.35626 0.35642 Eigenvalues --- 0.35695 0.36301 0.36886 0.37871 0.39585 Eigenvalues --- 0.40199 0.41201 0.41502 0.41745 0.42272 Eigenvalues --- 0.44166 0.44486 0.44721 0.45175 0.45356 Eigenvalues --- 0.46049 0.46495 0.46699 0.47282 0.48327 Eigenvalues --- 0.49265 0.50225 0.51367 0.51671 0.53036 Eigenvalues --- 0.53207 0.53883 0.54707 0.55761 0.56451 Eigenvalues --- 0.57853 0.63918 1.22434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.46079462D-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= 1.43400402D-03 Quartic linear search produced a step of -0.57329. Iteration 1 RMS(Cart)= 0.00003154 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 3.38971 0.00000 0.00000 -0.00000 0.00000 3.38971 R2 3.21366 0.00000 0.00000 -0.00000 0.00000 3.21366 R3 2.53854 0.00000 -0.00000 0.00000 0.00000 2.53854 R4 2.57170 0.00000 -0.00000 0.00000 0.00000 2.57170 R5 1.82586 0.00000 -0.00000 0.00000 0.00000 1.82586 R6 2.68568 0.00000 0.00000 0.00000 0.00000 2.68568 R7 2.57156 -0.00000 0.00000 -0.00000 -0.00000 2.57156 R8 2.49140 0.00000 0.00000 -0.00000 -0.00000 2.49140 R9 2.57327 -0.00000 0.00000 -0.00000 -0.00000 2.57327 R10 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R11 2.55909 0.00000 -0.00000 0.00000 0.00000 2.55909 R12 2.72118 0.00000 0.00000 0.00000 0.00000 2.72118 R13 2.53324 0.00000 -0.00000 0.00000 0.00000 2.53324 R14 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R15 2.20798 -0.00000 0.00000 -0.00000 -0.00000 2.20798 R16 2.04272 -0.00000 -0.00000 0.00000 -0.00000 2.04272 R17 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R18 2.92690 -0.00000 -0.00000 -0.00000 -0.00000 2.92690 R19 2.05821 0.00000 -0.00000 0.00000 0.00000 2.05821 R20 2.06803 0.00000 -0.00000 0.00000 0.00000 2.06803 R21 2.95388 -0.00000 -0.00000 -0.00000 -0.00000 2.95388 R22 2.78758 -0.00000 0.00000 0.00000 0.00000 2.78758 R23 2.63804 0.00000 -0.00000 0.00000 0.00000 2.63804 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.62477 -0.00000 -0.00000 -0.00000 -0.00000 2.62477 R26 2.04709 0.00000 -0.00000 0.00000 0.00000 2.04709 R27 2.64325 0.00000 0.00000 -0.00000 0.00000 2.64325 R28 2.58855 -0.00000 -0.00000 0.00000 -0.00000 2.58855 R29 2.05549 -0.00000 -0.00000 0.00000 0.00000 2.05549 R30 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R31 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R32 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R33 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R34 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R35 2.76978 -0.00000 -0.00000 0.00000 -0.00000 2.76978 R36 2.64985 0.00000 0.00000 -0.00000 0.00000 2.64985 R37 2.65090 0.00000 0.00000 0.00000 0.00000 2.65090 R38 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R39 2.05251 0.00000 -0.00000 0.00000 0.00000 2.05251 R40 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R41 2.05013 -0.00000 -0.00000 0.00000 0.00000 2.05013 R42 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R43 2.69381 -0.00000 0.00000 -0.00000 -0.00000 2.69381 R44 2.61582 -0.00000 -0.00000 -0.00000 -0.00000 2.61582 R45 2.05043 -0.00000 -0.00000 0.00000 0.00000 2.05043 R46 2.04983 -0.00000 -0.00000 0.00000 0.00000 2.04983 A1 1.54658 0.00000 -0.00000 0.00000 -0.00000 1.54658 A2 1.88043 0.00000 0.00000 -0.00000 -0.00000 1.88043 A3 1.78150 -0.00000 0.00000 -0.00000 0.00000 1.78150 A4 1.77201 0.00000 0.00000 -0.00000 0.00000 1.77201 A5 1.91478 -0.00000 -0.00000 0.00000 -0.00000 1.91478 A6 2.09619 0.00000 0.00000 0.00000 0.00000 2.09619 A7 2.26182 0.00000 0.00000 0.00000 0.00000 2.26182 A8 1.95752 0.00000 0.00000 0.00000 0.00000 1.95752 A9 2.02574 -0.00000 -0.00000 0.00000 -0.00000 2.02574 A10 2.14493 0.00000 0.00000 0.00000 0.00000 2.14493 A11 2.11248 0.00000 0.00000 -0.00000 -0.00000 2.11248 A12 1.93054 0.00000 0.00000 -0.00000 -0.00000 1.93054 A13 2.21714 -0.00000 -0.00000 -0.00000 -0.00000 2.21714 A14 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A15 1.95057 -0.00000 -0.00000 0.00000 0.00000 1.95057 A16 1.87905 0.00000 0.00000 -0.00000 -0.00000 1.87905 A17 1.91628 -0.00000 0.00000 0.00000 0.00000 1.91628 A18 1.92232 0.00000 -0.00000 -0.00000 -0.00000 1.92232 A19 1.88119 0.00000 0.00000 0.00000 0.00000 1.88119 A20 1.91455 -0.00000 -0.00000 -0.00000 -0.00000 1.91455 A21 1.81882 0.00000 -0.00000 0.00000 0.00000 1.81882 A22 1.93516 -0.00000 -0.00000 0.00000 0.00000 1.93516 A23 1.95328 0.00000 0.00000 -0.00000 -0.00000 1.95328 A24 1.89718 -0.00000 -0.00000 -0.00000 -0.00000 1.89718 A25 1.94930 -0.00000 -0.00000 -0.00000 -0.00000 1.94929 A26 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A27 2.09083 -0.00000 -0.00000 -0.00000 -0.00000 2.09083 A28 2.10868 0.00000 -0.00000 0.00000 0.00000 2.10869 A29 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A30 2.08603 0.00000 -0.00000 0.00000 0.00000 2.08603 A31 2.12116 0.00000 -0.00000 -0.00000 -0.00000 2.12116 A32 2.07331 -0.00000 0.00000 -0.00000 0.00000 2.07331 A33 2.07273 -0.00000 0.00000 -0.00000 -0.00000 2.07273 A34 2.08807 0.00000 -0.00000 0.00000 -0.00000 2.08807 A35 2.12124 -0.00000 0.00000 0.00000 0.00000 2.12124 A36 2.03883 -0.00000 -0.00000 -0.00000 -0.00000 2.03883 A37 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A38 2.16004 -0.00000 -0.00000 0.00000 0.00000 2.16004 A39 2.15525 0.00000 0.00000 -0.00000 0.00000 2.15525 A40 2.07271 0.00000 0.00000 -0.00000 0.00000 2.07271 A41 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A42 2.08611 0.00000 -0.00000 0.00000 0.00000 2.08611 A43 2.23459 0.00000 -0.00000 -0.00000 -0.00000 2.23459 A44 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A45 2.00283 -0.00000 -0.00000 0.00000 -0.00000 2.00283 A46 1.96411 -0.00000 0.00000 -0.00000 -0.00000 1.96411 A47 2.18407 0.00000 -0.00000 0.00000 -0.00000 2.18407 A48 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A49 1.94990 -0.00000 0.00000 -0.00000 0.00000 1.94990 A50 2.10082 -0.00000 -0.00000 -0.00000 -0.00000 2.10081 A51 2.23244 0.00000 0.00000 0.00000 0.00000 2.23244 A52 2.00652 0.00000 -0.00000 0.00000 0.00000 2.00652 A53 2.09072 0.00000 -0.00000 0.00000 0.00000 2.09072 A54 2.18592 -0.00000 0.00000 -0.00000 -0.00000 2.18592 A55 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A56 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A57 2.07393 -0.00000 -0.00000 -0.00000 -0.00000 2.07393 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A60 2.07450 -0.00000 -0.00000 -0.00000 -0.00000 2.07450 A61 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A62 2.10364 -0.00000 -0.00000 -0.00000 -0.00000 2.10364 A63 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A64 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08708 A65 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A66 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A67 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A68 2.08531 0.00000 0.00000 0.00000 0.00000 2.08531 A69 2.10262 -0.00000 -0.00000 -0.00000 -0.00000 2.10262 A70 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A71 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A72 2.10637 -0.00000 -0.00000 -0.00000 -0.00000 2.10637 A73 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 A74 3.14149 0.00000 0.00002 -0.00001 0.00001 3.14150 D1 -0.01229 0.00000 -0.00000 0.00000 -0.00000 -0.01229 D2 3.07650 0.00000 -0.00000 -0.00000 -0.00000 3.07650 D3 0.00365 -0.00000 0.00000 -0.00000 0.00000 0.00365 D4 3.13694 -0.00000 0.00000 0.00000 0.00001 3.13694 D5 -2.99090 -0.00000 -0.00001 -0.00003 -0.00004 -2.99094 D6 -0.95271 -0.00000 -0.00002 -0.00003 -0.00004 -0.95276 D7 1.18310 0.00000 -0.00001 -0.00002 -0.00004 1.18306 D8 0.00458 0.00000 0.00000 -0.00000 0.00000 0.00458 D9 3.13679 0.00000 0.00000 -0.00000 -0.00000 3.13679 D10 -0.01491 -0.00000 -0.00000 0.00000 -0.00000 -0.01491 D11 3.12830 -0.00000 -0.00000 -0.00000 -0.00000 3.12830 D12 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D13 -3.01771 -0.00000 -0.00000 -0.00001 -0.00001 -3.01772 D14 0.00722 0.00000 -0.00000 0.00000 -0.00000 0.00722 D15 -3.12517 0.00000 0.00000 0.00000 0.00000 -3.12517 D16 0.02074 0.00000 0.00000 -0.00000 0.00000 0.02074 D17 -3.12238 0.00000 0.00000 0.00000 0.00000 -3.12238 D18 3.00496 0.00000 0.00000 0.00001 0.00001 3.00497 D19 -0.13816 0.00000 0.00000 0.00001 0.00001 -0.13815 D20 1.70400 -0.00000 0.00000 0.00001 0.00001 1.70401 D21 -0.40917 -0.00000 0.00000 0.00001 0.00001 -0.40916 D22 -2.49265 0.00000 0.00000 0.00001 0.00001 -2.49263 D23 -1.26621 -0.00000 -0.00000 -0.00000 -0.00000 -1.26622 D24 2.90380 -0.00000 -0.00000 -0.00000 -0.00000 2.90380 D25 0.82033 0.00000 0.00000 0.00000 0.00000 0.82033 D26 0.01774 -0.00000 0.00000 -0.00000 -0.00000 0.01774 D27 -3.07279 -0.00000 0.00000 0.00000 0.00000 -3.07279 D28 -0.01532 -0.00000 0.00000 -0.00000 0.00000 -0.01531 D29 3.13378 0.00000 -0.00000 -0.00000 -0.00000 3.13378 D30 1.19073 -0.00000 -0.00000 -0.00000 -0.00001 1.19072 D31 -0.87368 0.00000 -0.00000 -0.00000 -0.00001 -0.87368 D32 -2.98061 -0.00000 -0.00001 -0.00000 -0.00001 -2.98062 D33 -3.00459 -0.00000 -0.00001 -0.00000 -0.00001 -3.00460 D34 1.21419 0.00000 -0.00000 -0.00000 -0.00001 1.21419 D35 -0.89274 -0.00000 -0.00001 -0.00001 -0.00001 -0.89275 D36 -0.91638 -0.00000 -0.00001 -0.00000 -0.00001 -0.91639 D37 -2.98078 0.00000 -0.00000 -0.00000 -0.00001 -2.98079 D38 1.19547 -0.00000 -0.00001 -0.00001 -0.00001 1.19545 D39 -0.09795 -0.00000 -0.00000 0.00000 0.00000 -0.09795 D40 -3.10905 -0.00000 -0.00000 0.00000 -0.00000 -3.10905 D41 1.89143 0.00000 -0.00000 0.00000 0.00000 1.89143 D42 -1.11967 0.00000 -0.00000 0.00000 -0.00000 -1.11967 D43 -2.25972 -0.00000 -0.00000 0.00000 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D62 -3.10877 0.00000 -0.00000 0.00000 -0.00000 -3.10877 D63 -3.12655 -0.00000 -0.00000 0.00000 -0.00000 -3.12655 D64 0.06923 -0.00000 -0.00000 -0.00000 -0.00000 0.06923 D65 0.06723 0.00000 -0.00000 -0.00000 -0.00000 0.06722 D66 -3.02018 -0.00000 -0.00000 -0.00000 -0.00001 -3.02018 D67 -0.02960 -0.00000 0.00000 -0.00000 -0.00000 -0.02960 D68 3.05518 -0.00000 0.00000 -0.00000 0.00000 3.05518 D69 3.04336 0.00000 0.00000 0.00000 0.00001 3.04337 D70 -0.03052 0.00000 0.00000 0.00001 0.00001 -0.03051 D71 0.04292 0.00000 -0.00000 -0.00000 -0.00000 0.04291 D72 3.12684 0.00000 -0.00000 -0.00000 -0.00001 3.12683 D73 -3.08329 0.00000 -0.00000 0.00000 0.00000 -3.08328 D74 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D75 0.00566 0.00000 -0.00000 0.00000 -0.00000 0.00566 D76 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D77 -3.12685 0.00000 -0.00000 -0.00000 -0.00001 -3.12686 D78 0.00677 0.00000 -0.00000 -0.00000 -0.00000 0.00676 D79 -3.11672 0.00000 -0.00003 -0.00002 -0.00004 -3.11677 D80 0.02407 0.00000 -0.00002 -0.00002 -0.00004 0.02402 D81 0.03320 0.00000 -0.00003 -0.00002 -0.00005 0.03316 D82 -3.10919 0.00000 -0.00003 -0.00002 -0.00005 -3.10924 D83 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D84 0.00376 0.00000 -0.00000 -0.00000 -0.00001 0.00375 D85 0.00150 -0.00000 -0.00000 -0.00000 -0.00000 0.00150 D86 -3.13704 0.00000 -0.00000 -0.00000 -0.00001 -3.13704 D87 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D88 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D89 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D90 3.14022 -0.00000 0.00000 0.00000 0.00000 3.14022 D91 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D92 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D93 3.13797 0.00000 0.00000 0.00000 0.00000 3.13798 D94 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D95 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00046 D96 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D97 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D98 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D99 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D100 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D102 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D103 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D104 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D105 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D106 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.103685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230169 5.346596 7.787071 2 9 0 0.044597 7.361080 1.091958 3 9 0 2.852906 10.172277 4.829943 4 8 0 2.580970 5.935969 5.060876 5 1 0 1.628493 5.775173 5.082729 6 7 0 4.896334 6.187640 1.610500 7 7 0 4.767662 8.224598 2.622665 8 7 0 4.642579 7.220223 3.533632 9 7 0 1.795028 7.723319 8.796796 10 7 0 0.017605 9.123948 16.059976 11 6 0 4.921358 7.543486 1.497113 12 6 0 4.707279 6.022618 2.904787 13 6 0 4.300493 7.522362 4.899372 14 6 0 2.785919 7.338372 5.166102 15 6 0 1.986091 8.102612 4.061757 16 6 0 1.302771 7.385185 3.078313 17 6 0 0.705270 8.065968 2.025338 18 6 0 0.725460 9.462632 1.951787 19 6 0 1.431265 10.122451 2.922785 20 6 0 2.069462 9.490719 3.950335 21 6 0 2.399711 7.853150 6.493447 22 6 0 2.121199 7.130933 7.639331 23 6 0 1.842955 5.500861 9.435796 24 6 0 1.649026 6.835197 9.798394 25 6 0 1.301702 7.304427 11.142821 26 6 0 1.168559 6.418309 12.221403 27 6 0 0.839008 6.880590 13.484069 28 6 0 0.634549 8.252539 13.695993 29 6 0 0.766998 9.146670 12.622465 30 6 0 1.096642 8.674462 11.363714 31 6 0 0.295517 8.732450 14.994760 32 1 0 5.065998 8.051153 0.553805 33 1 0 4.612833 5.085430 3.434466 34 1 0 1.287371 6.302025 3.074976 35 1 0 0.151260 9.963895 1.175794 36 1 0 2.333588 8.929782 6.607843 37 1 0 1.765802 4.623694 10.063700 38 1 0 1.326266 5.353336 12.077668 39 1 0 0.737955 6.190112 14.314733 40 1 0 0.609078 10.207269 12.788318 41 1 0 1.201967 9.356361 10.526731 42 1 0 4.592811 8.553563 5.092871 43 1 0 4.842498 6.852561 5.574067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325258 0.000000 3 F 5.693822 5.455452 0.000000 4 O 2.811150 4.921020 4.251304 0.000000 5 H 2.803420 4.577125 4.571391 0.966202 0.000000 6 N 6.779810 5.018486 5.515228 4.162853 4.785947 7 N 6.433728 5.039451 3.511669 3.995537 4.680382 8 N 5.236597 5.207980 3.687544 2.869149 3.684099 9 N 2.618721 7.909473 4.780422 4.215380 4.197297 10 N 9.359742 15.071496 11.629771 11.735171 11.589185 11 C 7.185569 4.896961 4.721948 4.556526 5.179434 12 C 5.516320 5.178652 4.936051 3.029426 3.779363 13 C 4.166414 5.712711 3.020328 2.345098 3.197792 14 C 3.338489 4.910602 2.854559 1.421201 1.946838 15 C 4.640384 3.624772 2.371706 2.458955 2.566560 16 C 5.214241 2.351423 3.638545 2.768496 2.591508 17 C 6.551173 1.343337 4.112746 4.155675 3.930359 18 C 7.297701 2.370527 3.648754 5.054375 4.920937 19 C 6.863550 3.591649 2.379243 4.839410 4.858300 20 C 5.649789 4.099483 1.360887 3.759147 3.909226 21 C 2.825778 5.913103 2.889807 2.400145 2.627336 22 C 1.793756 6.872651 4.204501 2.878847 2.935483 23 C 1.700596 8.735796 6.637470 4.458017 4.366971 24 C 2.568867 8.868639 6.104992 4.911334 4.833381 25 C 3.994522 10.129332 7.105155 6.363903 6.258604 26 C 4.683896 11.225713 8.459490 7.314417 7.182328 27 C 6.061704 12.426841 9.475489 8.653145 8.510450 28 C 6.775387 12.649286 9.338809 9.149880 9.017405 29 C 6.321587 11.690286 8.131807 8.412891 8.304023 30 C 5.015172 10.408686 6.929508 7.030529 6.938265 31 C 8.194978 13.972527 10.580021 10.570036 10.429318 32 H 8.226585 5.097085 5.261397 5.564446 6.124351 33 H 4.968950 5.615577 5.560639 2.738082 3.478333 34 H 4.899546 2.568744 4.528759 2.398165 2.103570 35 H 8.327682 2.606347 4.549188 6.100945 5.915382 36 H 3.773658 6.174568 2.230339 3.378938 3.574171 37 H 2.433365 9.536666 7.704595 5.235916 5.114180 38 H 4.384781 11.240975 8.836421 7.151860 7.014161 39 H 6.748969 13.292618 10.501995 9.439023 9.284133 40 H 7.160066 12.050903 8.268719 9.046863 8.947558 41 H 4.963985 9.712651 5.987045 6.593656 6.530237 42 H 4.808891 6.173781 2.390949 3.301564 4.062849 43 H 3.740265 6.585419 3.941157 2.493595 3.425202 6 7 8 9 10 6 N 0.000000 7 N 2.278208 0.000000 8 N 2.197511 1.361718 0.000000 9 N 7.976169 6.870789 6.005211 0.000000 10 N 15.530977 14.280518 13.487915 7.607547 0.000000 11 C 1.360809 1.324539 2.080775 7.943026 15.447383 12 C 1.318390 2.220800 1.354212 6.788915 14.306303 13 C 3.599054 2.427917 1.439985 4.637635 12.060982 14 C 4.291893 3.343916 2.475097 3.783119 11.381051 15 C 4.259730 3.134167 2.848589 4.754047 12.201447 16 C 4.062300 3.594120 3.374736 5.749583 13.160491 17 C 4.611423 4.109134 4.300306 6.867141 14.091248 18 C 5.313967 4.280444 4.782725 7.143063 14.129995 19 C 5.404770 3.850125 4.371339 6.355484 13.250707 20 C 4.937243 3.262829 3.456837 5.165966 12.287719 21 C 5.731511 4.552814 3.767169 2.384935 9.940213 22 C 6.703579 5.776401 4.818931 1.340535 8.905306 23 C 8.427932 7.898823 6.754972 2.312993 7.767781 24 C 8.832097 7.946534 6.953908 1.346578 6.863478 25 C 10.248597 9.244060 8.310735 2.433654 5.397960 26 C 11.249034 10.409226 9.390913 3.717989 4.835268 27 C 12.566770 11.628017 10.658035 4.857437 3.513211 28 C 12.980207 11.819560 10.972856 5.062501 2.593913 29 C 12.127269 10.809789 10.066689 4.209337 3.518321 30 C 10.758584 9.491296 8.717722 2.825152 4.839549 31 C 14.379916 13.165361 12.350759 6.456131 1.168414 32 H 2.148971 2.097444 3.122355 8.874325 16.342537 33 H 2.149904 3.246131 2.137302 6.607047 14.029585 34 H 3.896459 4.001662 3.508685 5.917518 13.348625 35 H 6.079868 5.140987 5.767068 8.111832 14.908462 36 H 6.249836 4.722674 4.207708 2.556779 9.733668 37 H 9.148921 8.794696 7.593392 3.348667 7.698298 38 H 11.090673 10.463480 9.353274 4.074392 5.638164 39 H 13.367485 12.533241 11.512574 5.823723 3.488864 40 H 12.628602 11.160883 10.528095 4.848580 3.496737 41 H 10.158165 8.744674 8.081110 2.451779 5.663350 42 H 4.220974 2.498141 2.052194 4.715503 11.896859 43 H 4.019313 3.255589 2.082911 4.520098 11.764059 11 12 13 14 15 11 C 0.000000 12 C 2.083366 0.000000 13 C 3.458510 2.528454 0.000000 14 C 4.250136 3.245979 1.548849 0.000000 15 C 3.937743 3.615221 2.528784 1.563127 0.000000 16 C 3.952142 3.671154 3.510187 2.561402 1.395991 17 C 4.281052 4.578732 4.634783 3.837043 2.406002 18 C 4.636315 5.347597 5.023323 4.369187 2.809060 19 C 4.567751 5.247973 4.347394 3.823435 2.384290 20 C 4.235956 4.480957 3.122915 2.573712 1.395065 21 C 5.605172 4.642650 2.502692 1.475126 2.479200 22 C 6.762983 5.507457 3.522771 2.569386 3.709643 23 C 8.756231 7.150571 5.541218 4.742986 5.972428 24 C 8.951038 7.585184 5.612743 4.796231 5.884637 25 C 10.305277 9.005898 6.929711 6.158345 7.158698 26 C 11.417527 9.973888 8.039905 7.296549 8.371681 27 C 12.680384 11.296940 9.278511 8.555034 9.570220 28 C 12.949601 11.747758 9.557868 8.844384 9.729730 29 C 11.983421 10.941609 8.646972 7.933683 8.709878 30 C 10.642245 9.571961 7.306142 6.561188 7.378124 31 C 14.317769 13.151969 10.927992 10.234650 11.080852 32 H 1.080961 3.125820 4.444050 5.194238 4.668427 33 H 3.144926 1.080648 2.860444 3.378154 4.049278 34 H 4.151715 3.435521 3.727808 2.773531 2.168885 35 H 5.358681 6.267407 6.086234 5.455030 3.893553 36 H 5.893890 5.272442 2.961152 2.194495 2.699541 37 H 9.584839 7.865070 6.441834 5.691800 6.940801 38 H 11.387255 9.799027 8.067132 7.337621 8.499924 39 H 13.550788 12.081824 10.154584 9.445110 10.504238 40 H 12.376704 11.488723 9.114315 8.430147 9.081773 41 H 9.932492 9.027463 6.680687 5.942855 6.631939 42 H 3.749356 3.347611 1.089159 2.178741 2.839286 43 H 4.135837 2.798597 1.094356 2.152200 3.465368 16 17 18 19 20 16 C 0.000000 17 C 1.388968 0.000000 18 C 2.432723 1.398745 0.000000 19 C 2.744691 2.358304 1.369802 0.000000 20 C 2.404477 2.756184 2.408594 1.364640 0.000000 21 C 3.617376 4.783349 5.101003 4.340190 3.042715 22 C 4.640835 5.864816 6.303417 5.627699 4.379493 23 C 6.652824 7.923951 8.541359 7.996743 6.786792 24 C 6.751434 7.926277 8.326201 7.624136 6.436486 25 C 8.064912 9.168652 9.458594 8.690629 7.556532 26 C 9.195050 10.338721 10.720506 10.012690 8.869153 27 C 10.428301 11.520657 11.818349 11.063506 9.960867 28 C 10.673985 11.672361 11.806734 10.963273 9.928238 29 C 9.720120 10.652269 10.675436 9.771244 8.776139 30 C 8.387646 9.366361 9.452162 8.570760 7.521359 31 C 12.034591 12.992998 13.070469 12.204696 11.211653 32 H 4.580233 4.602344 4.773562 4.807663 4.752683 33 H 4.046260 5.112562 6.039032 5.979613 5.112868 34 H 1.083274 2.133560 3.400990 3.826163 3.397895 35 H 3.405187 2.151924 1.087719 2.171526 3.406093 36 H 3.988226 4.939327 4.954681 3.976971 2.728875 37 H 7.525680 8.808476 9.502672 9.018920 7.820062 38 H 9.225906 10.430405 10.944439 10.323147 9.150071 39 H 11.313900 12.431779 12.788744 12.071473 10.958451 40 H 10.135560 10.974341 10.862708 9.900097 8.986440 41 H 7.705493 8.613101 8.588831 7.645879 6.634725 42 H 4.030870 4.975990 5.064506 4.143194 2.924198 43 H 4.363730 5.584128 6.073170 5.418302 4.157657 21 22 23 24 25 21 C 0.000000 22 C 1.382829 0.000000 23 C 3.807973 2.441688 0.000000 24 C 3.538704 2.229789 1.396259 0.000000 25 C 4.808679 3.602238 2.541602 1.465707 0.000000 26 C 6.031913 4.733998 3.009340 2.505118 1.402238 27 C 7.228448 5.988961 4.393185 3.773910 2.423875 28 C 7.426438 6.336504 5.213565 4.269579 2.804051 29 C 6.473315 5.543346 4.960289 3.754499 2.422626 30 C 5.108037 4.159715 3.787558 2.477550 1.402797 31 C 8.801882 7.745986 6.613608 5.695066 4.229550 32 H 6.513651 7.728087 9.786816 9.930593 11.262983 33 H 4.681404 5.298416 6.622747 7.235013 8.677919 34 H 3.915257 4.713353 6.435105 6.754215 8.129892 35 H 6.147212 7.326912 9.539818 9.294152 10.379687 36 H 1.084710 2.084451 4.471637 3.877567 4.926722 37 H 4.855712 3.505727 1.081498 2.230419 2.926811 38 H 6.211672 4.846710 2.695963 2.737732 2.163631 39 H 8.166985 6.881824 5.049764 4.652258 3.408891 40 H 6.955116 6.185663 5.908649 4.625150 3.407915 41 H 4.467842 3.759601 4.057818 2.662068 2.144749 42 H 2.694788 3.823245 5.978437 5.810387 6.999546 43 H 2.795290 3.427576 5.073195 5.295611 6.614563 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413293 1.403196 0.000000 29 C 2.786764 2.425421 1.403380 0.000000 30 C 2.414752 2.789311 2.414762 1.384233 0.000000 31 C 3.716041 2.450909 1.425500 2.453906 3.718825 32 H 12.409233 13.653915 13.870668 12.858232 11.532495 33 H 9.531519 10.883882 11.452348 10.756554 9.387104 34 H 9.147937 10.434797 10.818350 9.975838 8.623689 35 H 11.645236 12.707218 12.645857 11.492313 10.312618 36 H 6.259140 7.329082 7.320332 6.219077 4.920725 37 H 2.869324 4.201363 5.257547 5.291711 4.306568 38 H 1.086140 2.132579 3.391582 3.872850 3.404752 39 H 2.149308 1.084884 2.155722 3.406736 3.874166 40 H 3.871774 3.406425 2.155341 1.085042 2.148654 41 H 3.391928 3.873891 3.403618 2.150645 1.084722 42 H 8.191507 9.343559 9.474818 8.466606 7.180619 43 H 7.607462 8.865487 9.253781 8.458875 7.132375 31 32 33 34 35 31 C 0.000000 32 H 15.223759 0.000000 33 H 12.867804 4.159216 0.000000 34 H 12.205408 4.867625 3.559218 0.000000 35 H 13.874476 5.310376 6.986175 4.278659 0.000000 36 H 8.633252 6.699958 5.481270 4.525575 5.944670 37 H 6.584752 10.633762 7.229491 7.203330 10.493777 38 H 4.581515 12.412221 9.250850 9.052623 11.894903 39 H 2.668646 14.545053 11.602380 11.253734 13.682739 40 H 2.672415 13.198344 11.391130 10.490950 11.624093 41 H 4.601544 10.774672 8.954054 8.053876 9.429374 42 H 10.795654 4.591235 3.844301 4.479649 6.087684 43 H 10.628193 5.166199 2.784491 4.380351 7.143732 36 37 38 39 40 36 H 0.000000 37 H 5.550471 0.000000 38 H 6.612461 2.186694 0.000000 39 H 8.333546 4.645580 2.459830 0.000000 40 H 6.542490 6.319641 4.957827 4.299315 0.000000 41 H 4.101246 4.788575 4.294772 4.958770 2.488039 42 H 2.746047 6.938660 8.348602 10.270763 8.821836 43 H 3.417334 5.881387 7.543764 9.679120 9.012288 41 42 43 41 H 0.000000 42 H 6.455164 0.000000 43 H 6.637120 1.785302 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): 0.3466198 0.0570328 0.0542724 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 2810.7530385820 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7496003956 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= 0.000026 -0.000008 0.000001 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. SCF Done: E(RM06L) = -1754.59598540 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0064 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 0.000002555 0.000000466 0.000000977 2 9 0.000000778 -0.000004818 -0.000000121 3 9 -0.000002868 0.000000054 -0.000000851 4 8 0.000001789 -0.000000462 0.000000691 5 1 0.000002578 -0.000001309 0.000000584 6 7 0.000002226 0.000001230 0.000000776 7 7 -0.000000399 0.000001365 -0.000000109 8 7 0.000000837 0.000001585 0.000000570 9 7 -0.000000221 0.000000296 -0.000000049 10 7 -0.000002551 0.000000971 -0.000000749 11 6 0.000000567 0.000001219 0.000000062 12 6 0.000002156 0.000001476 0.000000892 13 6 -0.000000074 0.000001799 0.000000356 14 6 0.000000440 0.000000211 0.000000000 15 6 0.000000055 -0.000000945 0.000000156 16 6 0.000000479 -0.000002613 0.000000083 17 6 -0.000000092 -0.000003738 -0.000000402 18 6 -0.000001841 -0.000003462 -0.000000922 19 6 -0.000002656 -0.000002181 -0.000001178 20 6 -0.000002016 -0.000001706 -0.000000756 21 6 -0.000000118 0.000000238 -0.000000147 22 6 0.000000403 0.000000146 0.000000150 23 6 0.000002134 0.000000515 0.000000832 24 6 0.000000629 0.000000555 0.000000298 25 6 -0.000000047 0.000000483 -0.000000088 26 6 0.000000977 0.000000824 0.000000318 27 6 0.000000229 0.000000903 0.000000164 28 6 -0.000001353 0.000000853 -0.000000193 29 6 -0.000002349 0.000000605 -0.000000797 30 6 -0.000001834 0.000000464 -0.000000556 31 6 -0.000002336 0.000000858 -0.000000750 32 1 0.000000048 0.000000975 0.000000157 33 1 0.000003269 0.000001604 0.000001142 34 1 0.000001881 -0.000002481 0.000000250 35 1 -0.000002236 -0.000004527 -0.000001050 36 1 -0.000001527 0.000000014 -0.000000461 37 1 0.000003175 0.000000834 0.000001003 38 1 0.000002191 0.000001079 0.000000825 39 1 0.000000979 0.000001180 0.000000326 40 1 -0.000003631 0.000000338 -0.000001183 41 1 -0.000002436 0.000000224 -0.000000672 42 1 -0.000000871 0.000002137 -0.000000057 43 1 0.000001080 0.000002741 0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004818 RMS 0.000001489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000070 Search for a local minimum. Step number 19 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.46D-11 DEPred=-1.10D-11 R= 4.04D+00 Trust test= 4.04D+00 RLast= 1.55D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00215 0.00645 0.00716 0.00928 0.01089 Eigenvalues --- 0.01325 0.01524 0.01548 0.01708 0.01798 Eigenvalues --- 0.01827 0.01913 0.01999 0.02041 0.02049 Eigenvalues --- 0.02120 0.02128 0.02140 0.02161 0.02171 Eigenvalues --- 0.02173 0.02192 0.02206 0.02212 0.02237 Eigenvalues --- 0.02259 0.02267 0.02296 0.02371 0.02441 Eigenvalues --- 0.02477 0.02486 0.03253 0.03995 0.05070 Eigenvalues --- 0.05192 0.05416 0.06599 0.06636 0.07596 Eigenvalues --- 0.07963 0.08477 0.09262 0.12992 0.14953 Eigenvalues --- 0.15591 0.15871 0.15920 0.15997 0.16000 Eigenvalues --- 0.16003 0.16011 0.16022 0.16032 0.16653 Eigenvalues --- 0.17446 0.17711 0.21161 0.22045 0.22673 Eigenvalues --- 0.22949 0.22967 0.23228 0.23639 0.23718 Eigenvalues --- 0.24005 0.24377 0.24724 0.24943 0.25004 Eigenvalues --- 0.25022 0.25081 0.25147 0.26062 0.26342 Eigenvalues --- 0.27228 0.28045 0.29995 0.32631 0.34113 Eigenvalues --- 0.34438 0.34802 0.34876 0.35017 0.35048 Eigenvalues --- 0.35142 0.35175 0.35335 0.35633 0.35645 Eigenvalues --- 0.35717 0.36257 0.36950 0.37401 0.39613 Eigenvalues --- 0.40467 0.41255 0.41504 0.41724 0.42269 Eigenvalues --- 0.44309 0.44662 0.45062 0.45176 0.45305 Eigenvalues --- 0.45934 0.46544 0.46660 0.47248 0.48315 Eigenvalues --- 0.49348 0.50327 0.51120 0.51990 0.53023 Eigenvalues --- 0.53174 0.54380 0.54930 0.55323 0.56472 Eigenvalues --- 0.57870 0.64659 1.22435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.67178103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14863366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002818 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 3.38971 -0.00000 0.00000 -0.00000 -0.00000 3.38971 R2 3.21366 -0.00000 0.00000 -0.00000 -0.00000 3.21366 R3 2.53854 0.00000 0.00000 0.00000 0.00000 2.53854 R4 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R5 1.82586 -0.00000 0.00000 -0.00000 -0.00000 1.82586 R6 2.68568 0.00000 0.00000 0.00000 0.00000 2.68568 R7 2.57156 -0.00000 0.00000 -0.00000 -0.00000 2.57156 R8 2.49140 0.00000 0.00000 -0.00000 -0.00000 2.49140 R9 2.57327 0.00000 0.00000 -0.00000 -0.00000 2.57327 R10 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R11 2.55909 0.00000 0.00000 0.00000 0.00000 2.55909 R12 2.72118 0.00000 0.00000 0.00000 0.00000 2.72118 R13 2.53324 0.00000 0.00000 0.00000 0.00000 2.53325 R14 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R15 2.20798 0.00000 0.00000 0.00000 0.00000 2.20798 R16 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R17 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.92690 -0.00000 0.00000 -0.00000 -0.00000 2.92690 R19 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R20 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 R21 2.95388 -0.00000 0.00000 0.00000 0.00000 2.95388 R22 2.78758 -0.00000 0.00000 -0.00000 -0.00000 2.78758 R23 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.62477 0.00000 0.00000 0.00000 0.00000 2.62477 R26 2.04709 -0.00000 0.00000 0.00000 0.00000 2.04709 R27 2.64325 0.00000 0.00000 -0.00000 -0.00000 2.64324 R28 2.58855 0.00000 0.00000 0.00000 0.00000 2.58855 R29 2.05549 -0.00000 0.00000 0.00000 0.00000 2.05549 R30 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R31 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R32 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R33 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R34 2.04374 -0.00000 0.00000 0.00000 0.00000 2.04374 R35 2.76978 -0.00000 0.00000 -0.00000 -0.00000 2.76978 R36 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R37 2.65090 0.00000 0.00000 0.00000 0.00000 2.65090 R38 2.61619 -0.00000 0.00000 0.00000 0.00000 2.61619 R39 2.05251 -0.00000 0.00000 0.00000 0.00000 2.05251 R40 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R41 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R42 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R43 2.69381 -0.00000 0.00000 -0.00000 -0.00000 2.69381 R44 2.61582 -0.00000 0.00000 -0.00000 -0.00000 2.61582 R45 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R46 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 A1 1.54658 0.00000 0.00000 0.00000 0.00000 1.54658 A2 1.88043 0.00000 0.00000 0.00000 0.00000 1.88043 A3 1.78150 0.00000 0.00000 0.00000 0.00000 1.78150 A4 1.77201 0.00000 0.00000 0.00000 0.00000 1.77201 A5 1.91478 -0.00000 0.00000 -0.00000 -0.00000 1.91478 A6 2.09619 0.00000 0.00000 0.00000 0.00000 2.09619 A7 2.26182 0.00000 0.00000 -0.00000 -0.00000 2.26182 A8 1.95752 0.00000 0.00000 -0.00000 -0.00000 1.95752 A9 2.02574 -0.00000 0.00000 -0.00000 -0.00000 2.02574 A10 2.14493 0.00000 0.00000 0.00000 0.00000 2.14493 A11 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A12 1.93054 0.00000 0.00000 0.00000 0.00000 1.93054 A13 2.21714 -0.00000 0.00000 0.00000 0.00000 2.21714 A14 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A15 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A16 1.87905 0.00000 0.00000 0.00000 0.00000 1.87905 A17 1.91628 -0.00000 0.00000 -0.00000 -0.00000 1.91628 A18 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A19 1.88119 0.00000 0.00000 -0.00000 -0.00000 1.88119 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.81882 0.00000 0.00000 0.00000 0.00000 1.81882 A22 1.93516 -0.00000 0.00000 0.00000 0.00000 1.93516 A23 1.95328 0.00000 0.00000 0.00000 0.00000 1.95328 A24 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A25 1.94929 -0.00000 0.00000 -0.00000 -0.00000 1.94929 A26 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A27 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A28 2.10869 0.00000 0.00000 0.00000 0.00000 2.10869 A29 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A30 2.08603 0.00000 0.00000 0.00000 0.00000 2.08603 A31 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A32 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A33 2.07273 -0.00000 0.00000 -0.00000 -0.00000 2.07273 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A36 2.03883 -0.00000 0.00000 0.00000 0.00000 2.03883 A37 2.08294 0.00000 0.00000 -0.00000 -0.00000 2.08294 A38 2.16004 -0.00000 0.00000 -0.00000 -0.00000 2.16004 A39 2.15525 -0.00000 0.00000 -0.00000 -0.00000 2.15525 A40 2.07271 -0.00000 0.00000 -0.00000 -0.00000 2.07271 A41 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A42 2.08611 0.00000 0.00000 0.00000 0.00000 2.08612 A43 2.23459 0.00000 0.00000 0.00000 0.00000 2.23459 A44 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A45 2.00283 -0.00000 0.00000 -0.00000 -0.00000 2.00283 A46 1.96411 -0.00000 0.00000 -0.00000 -0.00000 1.96411 A47 2.18407 0.00000 0.00000 0.00000 0.00000 2.18407 A48 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A49 1.94990 -0.00000 0.00000 -0.00000 -0.00000 1.94990 A50 2.10081 -0.00000 0.00000 0.00000 0.00000 2.10081 A51 2.23244 0.00000 0.00000 -0.00000 -0.00000 2.23244 A52 2.00652 0.00000 0.00000 0.00000 0.00000 2.00652 A53 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A54 2.18592 -0.00000 0.00000 -0.00000 -0.00000 2.18592 A55 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A56 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A57 2.07393 -0.00000 0.00000 0.00000 0.00000 2.07393 A58 2.10962 0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A60 2.07450 -0.00000 0.00000 0.00000 0.00000 2.07450 A61 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A62 2.10364 -0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A64 2.08708 -0.00000 0.00000 0.00000 0.00000 2.08708 A65 2.09604 0.00000 0.00000 -0.00000 -0.00000 2.09604 A66 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A67 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A68 2.08531 0.00000 0.00000 0.00000 0.00000 2.08531 A69 2.10262 -0.00000 0.00000 0.00000 0.00000 2.10262 A70 2.10734 0.00000 0.00000 -0.00000 -0.00000 2.10734 A71 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A72 2.10637 -0.00000 0.00000 0.00000 0.00000 2.10637 A73 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13989 A74 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D1 -0.01229 -0.00000 0.00000 0.00000 0.00000 -0.01229 D2 3.07650 -0.00000 0.00000 0.00000 0.00000 3.07650 D3 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D4 3.13694 -0.00000 0.00000 -0.00001 -0.00001 3.13693 D5 -2.99094 0.00000 0.00000 0.00003 0.00003 -2.99091 D6 -0.95276 0.00000 0.00000 0.00003 0.00003 -0.95273 D7 1.18306 0.00000 0.00000 0.00003 0.00003 1.18309 D8 0.00458 0.00000 0.00000 -0.00000 -0.00000 0.00458 D9 3.13679 0.00000 0.00000 0.00000 0.00000 3.13679 D10 -0.01491 -0.00000 0.00000 -0.00000 -0.00000 -0.01491 D11 3.12830 -0.00000 0.00000 0.00000 0.00000 3.12830 D12 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D13 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01771 D14 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D15 -3.12517 0.00000 0.00000 0.00000 0.00000 -3.12517 D16 0.02074 0.00000 0.00000 0.00000 0.00000 0.02074 D17 -3.12238 0.00000 0.00000 0.00000 0.00000 -3.12238 D18 3.00497 0.00000 0.00000 -0.00000 -0.00000 3.00496 D19 -0.13815 0.00000 0.00000 -0.00001 -0.00001 -0.13816 D20 1.70401 -0.00000 0.00000 -0.00001 -0.00001 1.70400 D21 -0.40916 -0.00000 0.00000 -0.00001 -0.00001 -0.40917 D22 -2.49263 0.00000 0.00000 -0.00001 -0.00001 -2.49264 D23 -1.26622 0.00000 0.00000 0.00000 0.00000 -1.26621 D24 2.90380 -0.00000 0.00000 -0.00000 -0.00000 2.90380 D25 0.82033 0.00000 0.00000 -0.00000 -0.00000 0.82033 D26 0.01774 0.00000 0.00000 -0.00000 -0.00000 0.01774 D27 -3.07279 0.00000 0.00000 -0.00000 -0.00000 -3.07279 D28 -0.01531 -0.00000 0.00000 -0.00000 -0.00000 -0.01532 D29 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D30 1.19072 -0.00000 0.00000 0.00000 0.00000 1.19072 D31 -0.87368 -0.00000 0.00000 0.00000 0.00000 -0.87368 D32 -2.98062 -0.00000 0.00000 0.00001 0.00001 -2.98062 D33 -3.00460 -0.00000 0.00000 0.00001 0.00001 -3.00459 D34 1.21419 0.00000 0.00000 0.00001 0.00001 1.21419 D35 -0.89275 0.00000 0.00000 0.00001 0.00001 -0.89275 D36 -0.91639 -0.00000 0.00000 0.00001 0.00001 -0.91638 D37 -2.98079 -0.00000 0.00000 0.00001 0.00001 -2.98079 D38 1.19545 0.00000 0.00000 0.00001 0.00001 1.19546 D39 -0.09795 -0.00000 0.00000 -0.00000 -0.00000 -0.09795 D40 -3.10905 -0.00000 0.00000 -0.00000 -0.00000 -3.10905 D41 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 D42 -1.11967 0.00000 0.00000 0.00000 0.00000 -1.11967 D43 -2.25972 -0.00000 0.00000 0.00000 0.00000 -2.25972 D44 1.01236 -0.00000 0.00000 0.00000 0.00000 1.01236 D45 0.22081 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-3.10924 0.00000 0.00000 0.00006 0.00006 -3.10918 D83 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D84 0.00375 0.00000 0.00000 0.00001 0.00001 0.00376 D85 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D86 -3.13704 0.00000 0.00000 0.00001 0.00001 -3.13704 D87 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D88 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D89 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D90 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D91 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D92 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D93 3.13798 -0.00000 0.00000 -0.00001 -0.00001 3.13797 D94 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D95 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D100 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D101 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D102 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D105 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D106 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.464138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230140 5.346590 7.787068 2 9 0 0.044580 7.361088 1.091987 3 9 0 2.852937 10.172271 4.829944 4 8 0 2.580985 5.935964 5.060879 5 1 0 1.628507 5.775173 5.082715 6 7 0 4.896318 6.187644 1.610481 7 7 0 4.767660 8.224597 2.622656 8 7 0 4.642588 7.220218 3.533620 9 7 0 1.795047 7.723318 8.796799 10 7 0 0.017600 9.123954 16.059972 11 6 0 4.921343 7.543490 1.497099 12 6 0 4.707277 6.022616 2.904768 13 6 0 4.300514 7.522351 4.899365 14 6 0 2.785941 7.338366 5.166106 15 6 0 1.986105 8.102611 4.061768 16 6 0 1.302775 7.385187 3.078329 17 6 0 0.705264 8.065974 2.025361 18 6 0 0.725454 9.462638 1.951814 19 6 0 1.431272 10.122454 2.922804 20 6 0 2.069479 9.490717 3.950346 21 6 0 2.399745 7.853144 6.493454 22 6 0 2.121210 7.130929 7.639333 23 6 0 1.842916 5.500857 9.435790 24 6 0 1.649019 6.835197 9.798392 25 6 0 1.301695 7.304429 11.142818 26 6 0 1.168587 6.418317 12.221409 27 6 0 0.839035 6.880599 13.484075 28 6 0 0.634539 8.252545 13.695989 29 6 0 0.766955 9.146670 12.622452 30 6 0 1.096601 8.674460 11.363702 31 6 0 0.295505 8.732457 14.994754 32 1 0 5.065973 8.051163 0.553792 33 1 0 4.612835 5.085426 3.434444 34 1 0 1.287374 6.302027 3.074985 35 1 0 0.151245 9.963902 1.175830 36 1 0 2.333645 8.929778 6.607854 37 1 0 1.765731 4.623689 10.063690 38 1 0 1.326328 5.353347 12.077682 39 1 0 0.738009 6.190126 14.314745 40 1 0 0.609008 10.207267 12.788297 41 1 0 1.201900 9.356356 10.526712 42 1 0 4.592839 8.553549 5.092869 43 1 0 4.842520 6.852542 5.574051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325230 0.000000 3 F 5.693827 5.455451 0.000000 4 O 2.811149 4.921020 4.251305 0.000000 5 H 2.803422 4.577102 4.571389 0.966202 0.000000 6 N 6.779831 5.018482 5.515216 4.162855 4.785931 7 N 6.433745 5.039452 3.511655 3.995537 4.680368 8 N 5.236622 5.207983 3.687536 2.869152 3.684092 9 N 2.618721 7.909455 4.780423 4.215380 4.197312 10 N 9.359741 15.071463 11.629774 11.735172 11.589199 11 C 7.185586 4.896958 4.721932 4.556528 5.179416 12 C 5.516346 5.178651 4.936042 3.029429 3.779352 13 C 4.166438 5.712714 3.020327 2.345099 3.197791 14 C 3.338492 4.910603 2.854560 1.421201 1.946838 15 C 4.640373 3.624773 2.371705 2.458956 2.566549 16 C 5.214222 2.351423 3.638544 2.768497 2.591487 17 C 6.551150 1.343337 4.112745 4.155676 3.930338 18 C 7.297679 2.370528 3.648753 5.054376 4.920919 19 C 6.863536 3.591649 2.379243 4.839412 4.858288 20 C 5.649782 4.099482 1.360888 3.759148 3.909217 21 C 2.825778 5.913101 2.889809 2.400145 2.627348 22 C 1.793755 6.872634 4.204504 2.878846 2.935494 23 C 1.700596 8.735761 6.637475 4.458016 4.366977 24 C 2.568867 8.868612 6.104995 4.911334 4.833392 25 C 3.994522 10.129302 7.105157 6.363903 6.258617 26 C 4.683895 11.225696 8.459489 7.314418 7.182348 27 C 6.061703 12.426821 9.475489 8.653147 8.510469 28 C 6.775386 12.649253 9.338811 9.149880 9.017418 29 C 6.321587 11.690242 8.131812 8.412890 8.304029 30 C 5.015171 10.408642 6.929513 7.030529 6.938270 31 C 8.194977 13.972493 10.580023 10.570036 10.429331 32 H 8.226600 5.097082 5.261379 5.564447 6.124332 33 H 4.968982 5.615576 5.560634 2.738087 3.478328 34 H 4.899531 2.568740 4.528759 2.398168 2.103551 35 H 8.327656 2.606348 4.549188 6.100946 5.915362 36 H 3.773658 6.174577 2.230341 3.378939 3.574185 37 H 2.433365 9.536622 7.704601 5.235916 5.114182 38 H 4.384780 11.240970 8.836417 7.151862 7.014187 39 H 6.748969 13.292605 10.501993 9.439025 9.284156 40 H 7.160066 12.050850 8.268726 9.046862 8.947560 41 H 4.963985 9.712596 5.987053 6.593655 6.530235 42 H 4.808913 6.173789 2.390951 3.301565 4.062849 43 H 3.740303 6.585419 3.941160 2.493592 3.425204 6 7 8 9 10 6 N 0.000000 7 N 2.278208 0.000000 8 N 2.197511 1.361718 0.000000 9 N 7.976174 6.870789 6.005218 0.000000 10 N 15.530989 14.280524 13.487928 7.607548 0.000000 11 C 1.360809 1.324539 2.080776 7.943027 15.447389 12 C 1.318390 2.220800 1.354212 6.788925 14.306319 13 C 3.599054 2.427917 1.439985 4.637644 12.060996 14 C 4.291890 3.343912 2.475097 3.783120 11.381053 15 C 4.259724 3.134162 2.848588 4.754038 12.201436 16 C 4.062295 3.594117 3.374738 5.749571 13.160473 17 C 4.611418 4.109134 4.300309 6.867125 14.091221 18 C 5.313962 4.280444 4.782728 7.143044 14.129964 19 C 5.404763 3.850121 4.371340 6.355470 13.250685 20 C 4.937234 3.262821 3.456835 5.165957 12.287708 21 C 5.731509 4.552809 3.767168 2.384935 9.940214 22 C 6.703586 5.776404 4.818941 1.340536 8.905307 23 C 8.427954 7.898840 6.754996 2.312993 7.767779 24 C 8.832110 7.946542 6.953924 1.346578 6.863478 25 C 10.248609 9.244067 8.310749 2.433654 5.397960 26 C 11.249044 10.409228 9.390921 3.717988 4.835267 27 C 12.566780 11.628019 10.658044 4.857436 3.513210 28 C 12.980219 11.819567 10.972870 5.062501 2.593913 29 C 12.127283 10.809800 10.066708 4.209338 3.518322 30 C 10.758598 9.491308 8.717742 2.825153 4.839550 31 C 14.379928 13.165367 12.350772 6.456131 1.168414 32 H 2.148971 2.097444 3.122355 8.874323 16.342539 33 H 2.149904 3.246130 2.137302 6.607061 14.029606 34 H 3.896451 4.001658 3.508686 5.917513 13.348614 35 H 6.079866 5.140990 5.767074 8.111810 14.908422 36 H 6.249827 4.722659 4.207698 2.556777 9.733668 37 H 9.148949 8.794719 7.593423 3.348667 7.698295 38 H 11.090681 10.463477 9.353277 4.074390 5.638162 39 H 13.367493 12.533240 11.512579 5.823722 3.488862 40 H 12.628617 11.160897 10.528118 4.848582 3.496739 41 H 10.158181 8.744691 8.081135 2.451782 5.663351 42 H 4.220975 2.498143 2.052194 4.715509 11.896871 43 H 4.019313 3.255590 2.082910 4.520116 11.764086 11 12 13 14 15 11 C 0.000000 12 C 2.083366 0.000000 13 C 3.458510 2.528454 0.000000 14 C 4.250132 3.245978 1.548848 0.000000 15 C 3.937736 3.615218 2.528785 1.563127 0.000000 16 C 3.952136 3.671152 3.510189 2.561403 1.395991 17 C 4.281047 4.578730 4.634786 3.837044 2.406003 18 C 4.636310 5.347596 5.023328 4.369188 2.809061 19 C 4.567744 5.247971 4.347399 3.823437 2.384291 20 C 4.235946 4.480952 3.122918 2.573714 1.395065 21 C 5.605167 4.642650 2.502691 1.475126 2.479198 22 C 6.762986 5.507468 3.522782 2.569387 3.709634 23 C 8.756248 7.150598 5.541243 4.742989 5.972415 24 C 8.951047 7.585201 5.612759 4.796233 5.884625 25 C 10.305285 9.005915 6.929726 6.158347 7.158686 26 C 11.417531 9.973901 8.039911 7.296549 8.371674 27 C 12.680388 11.296953 9.278519 8.555034 9.570211 28 C 12.949608 11.747775 9.557883 8.844386 9.729718 29 C 11.983430 10.941628 8.646995 7.933686 8.709862 30 C 10.642255 9.571981 7.306166 6.561190 7.378107 31 C 14.317776 13.151986 10.928006 10.234651 11.080840 32 H 1.080961 3.125820 4.444050 5.194233 4.668418 33 H 3.144926 1.080648 2.860444 3.378155 4.049277 34 H 4.151709 3.435517 3.727810 2.773533 2.168887 35 H 5.358679 6.267407 6.086240 5.455031 3.893554 36 H 5.893877 5.272434 2.961141 2.194494 2.699545 37 H 9.584863 7.865103 6.441864 5.691804 6.940787 38 H 11.387256 9.799035 8.067130 7.337620 8.499920 39 H 13.550791 12.081834 10.154587 9.445109 10.504232 40 H 12.376715 11.488745 9.114342 8.430150 9.081755 41 H 9.932504 9.027486 6.680719 5.942859 6.631919 42 H 3.749359 3.347611 1.089159 2.178741 2.839291 43 H 4.135838 2.798596 1.094356 2.152200 3.465368 16 17 18 19 20 16 C 0.000000 17 C 1.388968 0.000000 18 C 2.432722 1.398745 0.000000 19 C 2.744691 2.358305 1.369802 0.000000 20 C 2.404477 2.756183 2.408594 1.364640 0.000000 21 C 3.617375 4.783347 5.101001 4.340189 3.042715 22 C 4.640823 5.864801 6.303402 5.627688 4.379486 23 C 6.652801 7.923922 8.541331 7.996724 6.786782 24 C 6.751416 7.926253 8.326176 7.624118 6.436475 25 C 8.064894 9.168626 9.458567 8.690609 7.556521 26 C 9.195040 10.338706 10.720487 10.012676 8.869145 27 C 10.428289 11.520639 11.818328 11.063489 9.960858 28 C 10.673966 11.672333 11.806703 10.963250 9.928226 29 C 9.720093 10.652232 10.675396 9.771214 8.776124 30 C 8.387618 9.366324 9.452122 8.570732 7.521344 31 C 12.034572 12.992970 13.070436 12.204672 11.211641 32 H 4.580226 4.602338 4.773555 4.807652 4.752670 33 H 4.046259 5.112561 6.039031 5.979613 5.112866 34 H 1.083274 2.133558 3.400989 3.826163 3.397895 35 H 3.405187 2.151923 1.087719 2.171526 3.406093 36 H 3.988233 4.939335 4.954688 3.976977 2.728880 37 H 7.525653 8.808441 9.502638 9.018898 7.820051 38 H 9.225903 10.430399 10.944429 10.323138 9.150065 39 H 11.313893 12.431768 12.788728 12.071459 10.958444 40 H 10.135528 10.974297 10.862661 9.900063 8.986423 41 H 7.705459 8.613054 8.588782 7.645844 6.634707 42 H 4.030876 4.975999 5.064517 4.143205 2.924207 43 H 4.363730 5.584130 6.073173 5.418307 4.157660 21 22 23 24 25 21 C 0.000000 22 C 1.382829 0.000000 23 C 3.807973 2.441688 0.000000 24 C 3.538704 2.229789 1.396259 0.000000 25 C 4.808679 3.602238 2.541602 1.465707 0.000000 26 C 6.031911 4.733997 3.009340 2.505118 1.402238 27 C 7.228447 5.988960 4.393185 3.773910 2.423874 28 C 7.426438 6.336505 5.213564 4.269579 2.804050 29 C 6.473317 5.543347 4.960288 3.754499 2.422626 30 C 5.108039 4.159716 3.787557 2.477550 1.402797 31 C 8.801882 7.745987 6.613607 5.695066 4.229550 32 H 6.513644 7.728088 9.786830 9.930598 11.262987 33 H 4.681407 5.298430 6.622778 7.235035 8.677941 34 H 3.915260 4.713346 6.435087 6.754203 8.129880 35 H 6.147208 7.326894 9.539783 9.294122 10.379653 36 H 1.084710 2.084450 4.471637 3.877565 4.926721 37 H 4.855712 3.505727 1.081498 2.230419 2.926810 38 H 6.211668 4.846708 2.695963 2.737731 2.163631 39 H 8.166982 6.881823 5.049764 4.652258 3.408890 40 H 6.955119 6.185664 5.908648 4.625150 3.407914 41 H 4.467846 3.759603 4.057817 2.662068 2.144749 42 H 2.694785 3.823255 5.978459 5.810401 6.999559 43 H 2.795292 3.427596 5.073235 5.295641 6.614591 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413293 1.403196 0.000000 29 C 2.786764 2.425421 1.403380 0.000000 30 C 2.414752 2.789311 2.414762 1.384233 0.000000 31 C 3.716041 2.450909 1.425500 2.453906 3.718825 32 H 12.409234 13.653916 13.870670 12.858237 11.532501 33 H 9.531537 10.883901 11.452370 10.756579 9.387130 34 H 9.147935 10.434793 10.818338 9.975819 8.623669 35 H 11.645212 12.707191 12.645817 11.492263 10.312570 36 H 6.259137 7.329079 7.320332 6.219079 4.920727 37 H 2.869324 4.201362 5.257546 5.291708 4.306567 38 H 1.086140 2.132579 3.391583 3.872850 3.404752 39 H 2.149308 1.084884 2.155722 3.406736 3.874166 40 H 3.871774 3.406425 2.155341 1.085042 2.148654 41 H 3.391929 3.873891 3.403618 2.150645 1.084722 42 H 8.191508 9.343562 9.474831 8.466629 7.180644 43 H 7.607477 8.865504 9.253809 8.458914 7.132416 31 32 33 34 35 31 C 0.000000 32 H 15.223761 0.000000 33 H 12.867826 4.159216 0.000000 34 H 12.205396 4.867617 3.559216 0.000000 35 H 13.874434 5.310373 6.986176 4.278657 0.000000 36 H 8.633252 6.699944 5.481266 4.525586 5.944676 37 H 6.584750 10.633782 7.229530 7.203308 10.493736 38 H 4.581516 12.412220 9.250864 9.052628 11.894890 39 H 2.668646 14.545053 11.602396 11.253735 13.682718 40 H 2.672414 13.198350 11.391157 10.490925 11.624034 41 H 4.601543 10.774679 8.954082 8.053848 9.429315 42 H 10.795667 4.591238 3.844301 4.479655 6.087696 43 H 10.628221 5.166200 2.784488 4.380350 7.143737 36 37 38 39 40 36 H 0.000000 37 H 5.550471 0.000000 38 H 6.612455 2.186697 0.000000 39 H 8.333542 4.645580 2.459831 0.000000 40 H 6.542494 6.319639 4.957827 4.299315 0.000000 41 H 4.101251 4.788573 4.294772 4.958770 2.488039 42 H 2.746031 6.938689 8.348593 10.270759 8.821866 43 H 3.417325 5.881435 7.543767 9.679129 9.012333 41 42 43 41 H 0.000000 42 H 6.455201 0.000000 43 H 6.637172 1.785302 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): 0.3466194 0.0570328 0.0542724 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 2810.7532849268 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7498467400 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.000036 0.000016 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1754.59598540 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0064 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 0.000002353 0.000000321 0.000000641 2 9 0.000000880 -0.000004650 -0.000000023 3 9 -0.000002974 -0.000000020 -0.000000824 4 8 0.000001755 -0.000000228 0.000000448 5 1 0.000002561 -0.000001343 0.000000770 6 7 0.000002178 0.000001173 0.000000768 7 7 -0.000000097 0.000001524 -0.000000153 8 7 0.000000502 0.000001310 0.000000281 9 7 -0.000000302 0.000000362 -0.000000273 10 7 -0.000002901 0.000001058 -0.000000858 11 6 0.000000444 0.000001310 0.000000170 12 6 0.000002367 0.000001583 0.000001159 13 6 0.000000062 0.000001640 0.000000305 14 6 0.000000612 0.000000207 0.000000121 15 6 -0.000000329 -0.000001091 -0.000000478 16 6 0.000000513 -0.000002595 -0.000000065 17 6 0.000000002 -0.000003884 -0.000000152 18 6 -0.000001832 -0.000003166 -0.000000949 19 6 -0.000002773 -0.000002852 -0.000001165 20 6 -0.000001729 -0.000001362 -0.000000556 21 6 -0.000000237 0.000000191 -0.000000187 22 6 0.000000642 0.000000332 0.000000458 23 6 0.000002368 0.000000597 0.000000954 24 6 0.000000521 0.000000420 0.000000319 25 6 -0.000000086 0.000000585 -0.000000139 26 6 0.000000959 0.000000812 0.000000344 27 6 0.000000159 0.000000929 0.000000214 28 6 -0.000001635 0.000000964 -0.000000385 29 6 -0.000002383 0.000000555 -0.000000805 30 6 -0.000001737 0.000000477 -0.000000544 31 6 -0.000001669 0.000000688 -0.000000428 32 1 0.000000032 0.000000980 0.000000163 33 1 0.000003258 0.000001593 0.000001128 34 1 0.000001881 -0.000002418 0.000000478 35 1 -0.000002154 -0.000004568 -0.000000981 36 1 -0.000001644 0.000000101 -0.000000505 37 1 0.000003209 0.000000756 0.000001063 38 1 0.000002201 0.000001027 0.000000809 39 1 0.000000968 0.000001155 0.000000355 40 1 -0.000003642 0.000000360 -0.000001183 41 1 -0.000002421 0.000000227 -0.000000702 42 1 -0.000000957 0.000002152 -0.000000105 43 1 0.000001074 0.000002786 0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004650 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000084 Search for a local minimum. Step number 20 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.86D-11 DEPred=-2.46D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.38D-04 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00213 0.00591 0.00650 0.00859 0.01070 Eigenvalues --- 0.01307 0.01525 0.01543 0.01704 0.01798 Eigenvalues --- 0.01826 0.01915 0.01998 0.02041 0.02047 Eigenvalues --- 0.02119 0.02126 0.02140 0.02164 0.02170 Eigenvalues --- 0.02173 0.02183 0.02206 0.02213 0.02240 Eigenvalues --- 0.02261 0.02270 0.02303 0.02374 0.02448 Eigenvalues --- 0.02484 0.02485 0.03823 0.04385 0.05025 Eigenvalues --- 0.05365 0.05610 0.06596 0.06658 0.07607 Eigenvalues --- 0.08035 0.08488 0.09149 0.13018 0.14873 Eigenvalues --- 0.15660 0.15905 0.15988 0.15998 0.16001 Eigenvalues --- 0.16009 0.16012 0.16026 0.16117 0.16692 Eigenvalues --- 0.17476 0.18671 0.21277 0.22046 0.22636 Eigenvalues --- 0.22829 0.22965 0.23214 0.23636 0.23805 Eigenvalues --- 0.24042 0.24410 0.24862 0.24920 0.25006 Eigenvalues --- 0.25079 0.25128 0.25131 0.26152 0.26368 Eigenvalues --- 0.27324 0.28649 0.29965 0.32670 0.34116 Eigenvalues --- 0.34391 0.34855 0.34993 0.35042 0.35052 Eigenvalues --- 0.35143 0.35176 0.35312 0.35619 0.35647 Eigenvalues --- 0.35727 0.36244 0.36901 0.37098 0.39683 Eigenvalues --- 0.40391 0.41353 0.41525 0.41750 0.42279 Eigenvalues --- 0.44501 0.44753 0.44994 0.45173 0.45456 Eigenvalues --- 0.46112 0.46536 0.46648 0.47503 0.48314 Eigenvalues --- 0.49864 0.50763 0.51281 0.51883 0.53115 Eigenvalues --- 0.53166 0.53816 0.54767 0.55128 0.56586 Eigenvalues --- 0.58064 0.64809 1.22437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.90136935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12892768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001125 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 3.38971 0.00000 0.00000 -0.00000 -0.00000 3.38971 R2 3.21366 0.00000 0.00000 0.00000 0.00000 3.21366 R3 2.53854 -0.00000 0.00000 0.00000 0.00000 2.53854 R4 2.57170 -0.00000 0.00000 0.00000 0.00000 2.57171 R5 1.82586 -0.00000 0.00000 -0.00000 -0.00000 1.82586 R6 2.68568 0.00000 0.00000 0.00000 0.00000 2.68568 R7 2.57156 0.00000 0.00000 -0.00000 -0.00000 2.57156 R8 2.49140 0.00000 0.00000 -0.00000 -0.00000 2.49140 R9 2.57327 0.00000 0.00000 -0.00000 -0.00000 2.57327 R10 2.50302 -0.00000 0.00000 0.00000 0.00000 2.50302 R11 2.55909 -0.00000 0.00000 0.00000 0.00000 2.55909 R12 2.72118 0.00000 0.00000 0.00000 0.00000 2.72118 R13 2.53325 -0.00000 0.00000 0.00000 0.00000 2.53325 R14 2.54466 0.00000 0.00000 -0.00000 -0.00000 2.54466 R15 2.20798 0.00000 0.00000 0.00000 0.00000 2.20798 R16 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R17 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R18 2.92690 -0.00000 0.00000 -0.00000 -0.00000 2.92690 R19 2.05821 -0.00000 0.00000 0.00000 0.00000 2.05821 R20 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 R21 2.95388 -0.00000 0.00000 -0.00000 -0.00000 2.95388 R22 2.78758 -0.00000 0.00000 -0.00000 -0.00000 2.78758 R23 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.62477 -0.00000 0.00000 -0.00000 -0.00000 2.62477 R26 2.04709 -0.00000 0.00000 -0.00000 -0.00000 2.04709 R27 2.64324 0.00000 0.00000 0.00000 0.00000 2.64325 R28 2.58855 -0.00000 0.00000 -0.00000 -0.00000 2.58855 R29 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 R30 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R31 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R32 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R33 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R34 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R35 2.76978 -0.00000 0.00000 -0.00000 -0.00000 2.76978 R36 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R37 2.65090 0.00000 0.00000 0.00000 0.00000 2.65090 R38 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R39 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 R40 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R41 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R42 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R43 2.69381 0.00000 0.00000 -0.00000 -0.00000 2.69381 R44 2.61582 -0.00000 0.00000 -0.00000 -0.00000 2.61582 R45 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R46 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 A1 1.54658 -0.00000 0.00000 -0.00000 -0.00000 1.54658 A2 1.88043 0.00000 0.00000 0.00000 0.00000 1.88043 A3 1.78150 0.00000 0.00000 0.00000 0.00000 1.78150 A4 1.77201 0.00000 0.00000 0.00000 0.00000 1.77201 A5 1.91478 0.00000 0.00000 -0.00000 -0.00000 1.91478 A6 2.09619 0.00000 0.00000 0.00000 0.00000 2.09619 A7 2.26182 -0.00000 0.00000 -0.00000 -0.00000 2.26182 A8 1.95752 -0.00000 0.00000 -0.00000 -0.00000 1.95752 A9 2.02574 -0.00000 0.00000 -0.00000 -0.00000 2.02574 A10 2.14493 0.00000 0.00000 0.00000 0.00000 2.14493 A11 2.11248 0.00000 0.00000 -0.00000 -0.00000 2.11248 A12 1.93054 -0.00000 0.00000 -0.00000 -0.00000 1.93054 A13 2.21714 -0.00000 0.00000 -0.00000 -0.00000 2.21714 A14 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A15 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A16 1.87905 0.00000 0.00000 -0.00000 -0.00000 1.87905 A17 1.91628 -0.00000 0.00000 0.00000 0.00000 1.91628 A18 1.92232 -0.00000 0.00000 0.00000 0.00000 1.92232 A19 1.88119 0.00000 0.00000 0.00000 0.00000 1.88119 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.81882 0.00000 0.00000 0.00000 0.00000 1.81882 A22 1.93516 -0.00000 0.00000 -0.00000 -0.00000 1.93516 A23 1.95328 0.00000 0.00000 -0.00000 -0.00000 1.95328 A24 1.89718 -0.00000 0.00000 -0.00000 -0.00000 1.89718 A25 1.94929 -0.00000 0.00000 -0.00000 -0.00000 1.94929 A26 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A27 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A28 2.10869 -0.00000 0.00000 0.00000 0.00000 2.10869 A29 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A30 2.08603 -0.00000 0.00000 0.00000 0.00000 2.08603 A31 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A32 2.07331 0.00000 0.00000 -0.00000 -0.00000 2.07331 A33 2.07273 0.00000 0.00000 -0.00000 -0.00000 2.07273 A34 2.08807 -0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A36 2.03883 -0.00000 0.00000 -0.00000 -0.00000 2.03883 A37 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A38 2.16004 -0.00000 0.00000 -0.00000 -0.00000 2.16004 A39 2.15525 0.00000 0.00000 -0.00000 -0.00000 2.15525 A40 2.07271 0.00000 0.00000 -0.00000 -0.00000 2.07271 A41 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A42 2.08612 -0.00000 0.00000 0.00000 0.00000 2.08612 A43 2.23459 -0.00000 0.00000 -0.00000 -0.00000 2.23459 A44 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A45 2.00283 0.00000 0.00000 0.00000 0.00000 2.00283 A46 1.96411 0.00000 0.00000 0.00000 0.00000 1.96411 A47 2.18407 -0.00000 0.00000 -0.00000 -0.00000 2.18407 A48 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A49 1.94990 -0.00000 0.00000 -0.00000 -0.00000 1.94990 A50 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A51 2.23244 0.00000 0.00000 0.00000 0.00000 2.23244 A52 2.00652 0.00000 0.00000 0.00000 0.00000 2.00652 A53 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A54 2.18592 -0.00000 0.00000 -0.00000 -0.00000 2.18592 A55 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A56 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A57 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A60 2.07450 -0.00000 0.00000 -0.00000 -0.00000 2.07450 A61 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A64 2.08708 -0.00000 0.00000 -0.00000 -0.00000 2.08708 A65 2.09604 -0.00000 0.00000 0.00000 0.00000 2.09604 A66 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A67 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A68 2.08531 0.00000 0.00000 0.00000 0.00000 2.08531 A69 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A70 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A71 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A72 2.10637 -0.00000 0.00000 -0.00000 -0.00000 2.10637 A73 3.13989 0.00000 0.00000 0.00000 0.00000 3.13990 A74 3.14151 -0.00000 0.00000 -0.00001 -0.00001 3.14150 D1 -0.01229 -0.00000 0.00000 -0.00000 -0.00000 -0.01229 D2 3.07650 -0.00000 0.00000 -0.00000 -0.00000 3.07650 D3 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D4 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D5 -2.99091 -0.00000 0.00000 -0.00000 -0.00000 -2.99092 D6 -0.95273 -0.00000 0.00000 -0.00000 -0.00000 -0.95273 D7 1.18309 -0.00000 0.00000 -0.00000 -0.00000 1.18308 D8 0.00458 0.00000 0.00000 0.00000 0.00000 0.00458 D9 3.13679 -0.00000 0.00000 -0.00000 -0.00000 3.13679 D10 -0.01491 0.00000 0.00000 -0.00000 -0.00000 -0.01491 D11 3.12830 -0.00000 0.00000 -0.00000 -0.00000 3.12830 D12 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D13 -3.01771 0.00000 0.00000 -0.00000 -0.00000 -3.01771 D14 0.00722 -0.00000 0.00000 -0.00000 -0.00000 0.00722 D15 -3.12517 -0.00000 0.00000 0.00000 0.00000 -3.12517 D16 0.02074 -0.00000 0.00000 -0.00000 -0.00000 0.02074 D17 -3.12238 -0.00000 0.00000 -0.00000 -0.00000 -3.12238 D18 3.00496 -0.00000 0.00000 0.00000 0.00000 3.00496 D19 -0.13816 0.00000 0.00000 0.00000 0.00000 -0.13815 D20 1.70400 0.00000 0.00000 0.00000 0.00000 1.70400 D21 -0.40917 0.00000 0.00000 0.00000 0.00000 -0.40917 D22 -2.49264 0.00000 0.00000 0.00000 0.00000 -2.49264 D23 -1.26621 -0.00000 0.00000 -0.00000 -0.00000 -1.26622 D24 2.90380 -0.00000 0.00000 -0.00000 -0.00000 2.90380 D25 0.82033 0.00000 0.00000 -0.00000 -0.00000 0.82033 D26 0.01774 0.00000 0.00000 0.00000 0.00000 0.01774 D27 -3.07279 0.00000 0.00000 0.00000 0.00000 -3.07279 D28 -0.01532 0.00000 0.00000 -0.00000 -0.00000 -0.01532 D29 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D30 1.19072 -0.00000 0.00000 -0.00000 -0.00000 1.19072 D31 -0.87368 -0.00000 0.00000 -0.00000 -0.00000 -0.87368 D32 -2.98062 -0.00000 0.00000 -0.00000 -0.00000 -2.98062 D33 -3.00459 -0.00000 0.00000 -0.00000 -0.00000 -3.00459 D34 1.21419 -0.00000 0.00000 -0.00000 -0.00000 1.21419 D35 -0.89275 0.00000 0.00000 -0.00000 -0.00000 -0.89275 D36 -0.91638 -0.00000 0.00000 -0.00000 -0.00000 -0.91639 D37 -2.98079 -0.00000 0.00000 -0.00000 -0.00000 -2.98079 D38 1.19546 0.00000 0.00000 -0.00000 -0.00000 1.19546 D39 -0.09795 -0.00000 0.00000 -0.00000 -0.00000 -0.09795 D40 -3.10905 -0.00000 0.00000 -0.00000 -0.00000 -3.10905 D41 1.89143 -0.00000 0.00000 0.00000 0.00000 1.89144 D42 -1.11967 -0.00000 0.00000 -0.00000 -0.00000 -1.11967 D43 -2.25972 -0.00000 0.00000 -0.00000 -0.00000 -2.25972 D44 1.01236 -0.00000 0.00000 -0.00000 -0.00000 1.01236 D45 0.22079 0.00000 0.00000 0.00000 0.00000 0.22079 D46 -2.93652 0.00000 0.00000 0.00000 0.00000 -2.93652 D47 -1.81090 -0.00000 0.00000 0.00000 0.00000 -1.81089 D48 1.31498 -0.00000 0.00000 0.00000 0.00000 1.31498 D49 2.37185 0.00000 0.00000 0.00000 0.00000 2.37186 D50 -0.78546 0.00000 0.00000 0.00000 0.00000 -0.78545 D51 -3.03065 0.00000 0.00000 -0.00000 -0.00000 -3.03065 D52 0.03131 0.00000 0.00000 -0.00000 -0.00000 0.03131 D53 -0.01714 0.00000 0.00000 0.00000 0.00000 -0.01714 D54 3.04482 0.00000 0.00000 0.00000 0.00000 3.04482 D55 -0.00978 -0.00000 0.00000 -0.00000 -0.00000 -0.00978 D56 3.06604 0.00000 0.00000 0.00000 0.00000 3.06604 D57 -3.02194 -0.00000 0.00000 -0.00000 -0.00000 -3.02194 D58 0.05387 -0.00000 0.00000 -0.00000 -0.00000 0.05387 D59 -3.13448 -0.00000 0.00000 -0.00000 -0.00000 -3.13448 D60 -0.04462 -0.00000 0.00000 -0.00000 -0.00000 -0.04462 D61 0.08456 -0.00000 0.00000 0.00000 0.00000 0.08456 D62 -3.10877 -0.00000 0.00000 -0.00000 -0.00000 -3.10877 D63 -3.12655 -0.00000 0.00000 -0.00000 -0.00000 -3.12655 D64 0.06923 -0.00000 0.00000 -0.00000 -0.00000 0.06923 D65 0.06723 -0.00000 0.00000 0.00000 0.00000 0.06723 D66 -3.02018 -0.00000 0.00000 -0.00000 -0.00000 -3.02018 D67 -0.02960 0.00000 0.00000 0.00000 0.00000 -0.02960 D68 3.05518 0.00000 0.00000 0.00000 0.00000 3.05518 D69 3.04337 0.00000 0.00000 0.00000 0.00000 3.04337 D70 -0.03051 -0.00000 0.00000 0.00000 0.00000 -0.03051 D71 0.04292 -0.00000 0.00000 -0.00000 -0.00000 0.04292 D72 3.12684 -0.00000 0.00000 0.00000 0.00000 3.12684 D73 -3.08328 -0.00000 0.00000 -0.00000 -0.00000 -3.08328 D74 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D75 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D76 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D77 -3.12685 0.00000 0.00000 0.00000 0.00000 -3.12685 D78 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D79 -3.11671 0.00000 0.00000 0.00001 0.00001 -3.11670 D80 0.02408 0.00000 0.00000 0.00001 0.00001 0.02409 D81 0.03321 0.00000 0.00000 0.00001 0.00001 0.03323 D82 -3.10918 0.00000 0.00000 0.00001 0.00001 -3.10917 D83 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D84 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D85 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D86 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13703 D87 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D88 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D89 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D90 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D91 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D92 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D93 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D94 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D95 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D98 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D100 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D101 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D102 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D105 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D106 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.967371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230138 5.346591 7.787066 2 9 0 0.044581 7.361099 1.091984 3 9 0 2.852938 10.172274 4.829947 4 8 0 2.580976 5.935966 5.060877 5 1 0 1.628497 5.775179 5.082715 6 7 0 4.896320 6.187633 1.610486 7 7 0 4.767663 8.224588 2.622656 8 7 0 4.642586 7.220212 3.533622 9 7 0 1.795044 7.723320 8.796798 10 7 0 0.017594 9.123952 16.059971 11 6 0 4.921346 7.543478 1.497101 12 6 0 4.707275 6.022608 2.904773 13 6 0 4.300510 7.522348 4.899366 14 6 0 2.785937 7.338368 5.166104 15 6 0 1.986106 8.102615 4.061767 16 6 0 1.302774 7.385193 3.078327 17 6 0 0.705266 8.065982 2.025359 18 6 0 0.725460 9.462646 1.951812 19 6 0 1.431277 10.122460 2.922804 20 6 0 2.069482 9.490721 3.950346 21 6 0 2.399742 7.853146 6.493452 22 6 0 2.121208 7.130930 7.639332 23 6 0 1.842919 5.500858 9.435789 24 6 0 1.649020 6.835198 9.798391 25 6 0 1.301696 7.304429 11.142818 26 6 0 1.168607 6.418318 12.221412 27 6 0 0.839055 6.880600 13.484078 28 6 0 0.634540 8.252543 13.695989 29 6 0 0.766937 9.146667 12.622449 30 6 0 1.096584 8.674458 11.363699 31 6 0 0.295506 8.732454 14.994755 32 1 0 5.065980 8.051148 0.553793 33 1 0 4.612830 5.085420 3.434451 34 1 0 1.287371 6.302034 3.074982 35 1 0 0.151252 9.963913 1.175828 36 1 0 2.333641 8.929780 6.607853 37 1 0 1.765734 4.623690 10.063688 38 1 0 1.326363 5.353351 12.077688 39 1 0 0.738044 6.190127 14.314751 40 1 0 0.608977 10.207261 12.788292 41 1 0 1.201870 9.356353 10.526707 42 1 0 4.592838 8.553547 5.092867 43 1 0 4.842516 6.852541 5.574054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325232 0.000000 3 F 5.693825 5.455451 0.000000 4 O 2.811148 4.921018 4.251305 0.000000 5 H 2.803422 4.577102 4.571389 0.966202 0.000000 6 N 6.779824 5.018489 5.515225 4.162854 4.785933 7 N 6.433741 5.039451 3.511664 3.995536 4.680369 8 N 5.236615 5.207983 3.687542 2.869151 3.684093 9 N 2.618721 7.909455 4.780421 4.215380 4.197309 10 N 9.359742 15.071464 11.629772 11.735171 11.589195 11 C 7.185581 4.896960 4.721942 4.556526 5.179418 12 C 5.516338 5.178656 4.936049 3.029428 3.779355 13 C 4.166434 5.712713 3.020329 2.345100 3.197792 14 C 3.338491 4.910601 2.854560 1.421201 1.946839 15 C 4.640374 3.624773 2.371705 2.458955 2.566550 16 C 5.214223 2.351423 3.638544 2.768495 2.591489 17 C 6.551152 1.343337 4.112746 4.155674 3.930339 18 C 7.297681 2.370528 3.648753 5.054374 4.920919 19 C 6.863537 3.591649 2.379243 4.839411 4.858288 20 C 5.649782 4.099482 1.360888 3.759147 3.909218 21 C 2.825778 5.913100 2.889808 2.400145 2.627346 22 C 1.793755 6.872636 4.204502 2.878846 2.935493 23 C 1.700596 8.735765 6.637473 4.458016 4.366976 24 C 2.568867 8.868614 6.104992 4.911334 4.833390 25 C 3.994522 10.129305 7.105155 6.363902 6.258614 26 C 4.683895 11.225704 8.459486 7.314418 7.182348 27 C 6.061703 12.426828 9.475486 8.653146 8.510469 28 C 6.775387 12.649256 9.338809 9.149880 9.017415 29 C 6.321587 11.690239 8.131811 8.412889 8.304024 30 C 5.015172 10.408639 6.929513 7.030528 6.938265 31 C 8.194977 13.972495 10.580022 10.570035 10.429328 32 H 8.226595 5.097084 5.261390 5.564445 6.124333 33 H 4.968973 5.615582 5.560639 2.738087 3.478331 34 H 4.899532 2.568740 4.528760 2.398166 2.103553 35 H 8.327658 2.606348 4.549188 6.100944 5.915362 36 H 3.773658 6.174575 2.230339 3.378939 3.574183 37 H 2.433365 9.536627 7.704598 5.235915 5.114182 38 H 4.384780 11.240984 8.836413 7.151862 7.014191 39 H 6.748968 13.292616 10.501989 9.439024 9.284157 40 H 7.160066 12.050842 8.268727 9.046860 8.947553 41 H 4.963986 9.712587 5.987055 6.593654 6.530227 42 H 4.808910 6.173786 2.390953 3.301566 4.062850 43 H 3.740297 6.585420 3.941159 2.493596 3.425207 6 7 8 9 10 6 N 0.000000 7 N 2.278208 0.000000 8 N 2.197511 1.361718 0.000000 9 N 7.976172 6.870790 6.005217 0.000000 10 N 15.530987 14.280526 13.487927 7.607548 0.000000 11 C 1.360809 1.324539 2.080776 7.943027 15.447390 12 C 1.318390 2.220800 1.354212 6.788922 14.306315 13 C 3.599054 2.427917 1.439986 4.637642 12.060995 14 C 4.291891 3.343913 2.475097 3.783119 11.381053 15 C 4.259728 3.134163 2.848589 4.754039 12.201437 16 C 4.062300 3.594117 3.374738 5.749571 13.160473 17 C 4.611425 4.109134 4.300310 6.867126 14.091222 18 C 5.313972 4.280447 4.782731 7.143046 14.129966 19 C 5.404773 3.850127 4.371344 6.355471 13.250686 20 C 4.937241 3.262825 3.456838 5.165958 12.287709 21 C 5.731509 4.552810 3.767167 2.384935 9.940214 22 C 6.703584 5.776404 4.818938 1.340536 8.905307 23 C 8.427947 7.898836 6.754990 2.312993 7.767780 24 C 8.832106 7.946541 6.953920 1.346578 6.863478 25 C 10.248605 9.244067 8.310746 2.433654 5.397960 26 C 11.249036 10.409223 9.390913 3.717988 4.835268 27 C 12.566773 11.628016 10.658037 4.857436 3.513211 28 C 12.980216 11.819568 10.972868 5.062502 2.593913 29 C 12.127284 10.809805 10.066710 4.209338 3.518322 30 C 10.758599 9.491313 8.717744 2.825153 4.839549 31 C 14.379926 13.165369 12.350771 6.456132 1.168414 32 H 2.148970 2.097444 3.122355 8.874324 16.342541 33 H 2.149904 3.246130 2.137302 6.607057 14.029600 34 H 3.896453 4.001656 3.508685 5.917514 13.348614 35 H 6.079876 5.140993 5.767076 8.111812 14.908424 36 H 6.249830 4.722664 4.207700 2.556777 9.733669 37 H 9.148940 8.794714 7.593416 3.348667 7.698296 38 H 11.090669 10.463468 9.353265 4.074390 5.638164 39 H 13.367484 12.533234 11.512570 5.823722 3.488864 40 H 12.628621 11.160905 10.528123 4.848582 3.496738 41 H 10.158186 8.744700 8.081142 2.451782 5.663350 42 H 4.220975 2.498143 2.052194 4.715509 11.896873 43 H 4.019312 3.255590 2.082911 4.520112 11.764082 11 12 13 14 15 11 C 0.000000 12 C 2.083366 0.000000 13 C 3.458510 2.528454 0.000000 14 C 4.250133 3.245979 1.548848 0.000000 15 C 3.937738 3.615221 2.528784 1.563127 0.000000 16 C 3.952138 3.671156 3.510188 2.561402 1.395991 17 C 4.281051 4.578735 4.634785 3.837043 2.406003 18 C 4.636317 5.347602 5.023328 4.369188 2.809061 19 C 4.567752 5.247978 4.347399 3.823437 2.384291 20 C 4.235952 4.480957 3.122918 2.573713 1.395064 21 C 5.605168 4.642650 2.502690 1.475126 2.479198 22 C 6.762985 5.507464 3.522779 2.569387 3.709635 23 C 8.756242 7.150589 5.541237 4.742988 5.972416 24 C 8.951044 7.585195 5.612755 4.796232 5.884626 25 C 10.305283 9.005910 6.929723 6.158346 7.158687 26 C 11.417525 9.973891 8.039904 7.296548 8.371676 27 C 12.680384 11.296945 9.278512 8.555033 9.570214 28 C 12.949608 11.747771 9.557881 8.844386 9.729720 29 C 11.983434 10.941628 8.646997 7.933687 8.709862 30 C 10.642259 9.571981 7.306168 6.561191 7.378107 31 C 14.317776 13.151982 10.928005 10.234652 11.080842 32 H 1.080961 3.125820 4.444050 5.194234 4.668421 33 H 3.144926 1.080648 2.860444 3.378156 4.049281 34 H 4.151707 3.435520 3.727809 2.773533 2.168887 35 H 5.358686 6.267414 6.086240 5.455030 3.893554 36 H 5.893881 5.272436 2.961142 2.194494 2.699544 37 H 9.584856 7.865093 6.441857 5.691802 6.940788 38 H 11.387246 9.799022 8.067119 7.337618 8.499924 39 H 13.550783 12.081823 10.154578 9.445108 10.504235 40 H 12.376722 11.488747 9.114347 8.430151 9.081754 41 H 9.932512 9.027490 6.680726 5.942860 6.631917 42 H 3.749359 3.347611 1.089159 2.178741 2.839288 43 H 4.135838 2.798596 1.094356 2.152200 3.465368 16 17 18 19 20 16 C 0.000000 17 C 1.388968 0.000000 18 C 2.432723 1.398745 0.000000 19 C 2.744691 2.358305 1.369802 0.000000 20 C 2.404476 2.756182 2.408593 1.364640 0.000000 21 C 3.617375 4.783347 5.101000 4.340189 3.042715 22 C 4.640824 5.864802 6.303403 5.627689 4.379486 23 C 6.652804 7.923925 8.541334 7.996726 6.786783 24 C 6.751418 7.926256 8.326178 7.624120 6.436476 25 C 8.064895 9.168629 9.458569 8.690611 7.556522 26 C 9.195045 10.338713 10.720494 10.012680 8.869147 27 C 10.428294 11.520646 11.818334 11.063494 9.960860 28 C 10.673968 11.672336 11.806706 10.963252 9.928228 29 C 9.720091 10.652230 10.675395 9.771215 8.776125 30 C 8.387616 9.366321 9.452121 8.570731 7.521344 31 C 12.034573 12.992972 13.070440 12.204675 11.211643 32 H 4.580228 4.602342 4.773563 4.807662 4.752677 33 H 4.046264 5.112567 6.039038 5.979618 5.112870 34 H 1.083274 2.133557 3.400989 3.826163 3.397895 35 H 3.405187 2.151924 1.087719 2.171526 3.406092 36 H 3.988232 4.939333 4.954686 3.976976 2.728879 37 H 7.525656 8.808445 9.502642 9.018900 7.820051 38 H 9.225911 10.430410 10.944440 10.323144 9.150068 39 H 11.313900 12.431777 12.788737 12.071465 10.958446 40 H 10.135524 10.974292 10.862657 9.900061 8.986423 41 H 7.705453 8.613048 8.588776 7.645841 6.634706 42 H 4.030873 4.975996 5.064514 4.143203 2.924205 43 H 4.363730 5.584130 6.073174 5.418307 4.157660 21 22 23 24 25 21 C 0.000000 22 C 1.382829 0.000000 23 C 3.807973 2.441688 0.000000 24 C 3.538703 2.229789 1.396259 0.000000 25 C 4.808679 3.602238 2.541601 1.465706 0.000000 26 C 6.031911 4.733997 3.009339 2.505118 1.402238 27 C 7.228446 5.988960 4.393185 3.773910 2.423874 28 C 7.426439 6.336505 5.213564 4.269579 2.804051 29 C 6.473318 5.543348 4.960288 3.754499 2.422626 30 C 5.108040 4.159717 3.787557 2.477550 1.402797 31 C 8.801883 7.745987 6.613607 5.695066 4.229550 32 H 6.513646 7.728087 9.786826 9.930596 11.262987 33 H 4.681406 5.298426 6.622768 7.235028 8.677934 34 H 3.915260 4.713348 6.435090 6.754205 8.129882 35 H 6.147208 7.326895 9.539788 9.294125 10.379656 36 H 1.084710 2.084450 4.471636 3.877565 4.926721 37 H 4.855712 3.505727 1.081498 2.230420 2.926810 38 H 6.211667 4.846708 2.695963 2.737731 2.163631 39 H 8.166982 6.881822 5.049763 4.652258 3.408890 40 H 6.955120 6.185665 5.908648 4.625150 3.407914 41 H 4.467848 3.759604 4.057818 2.662069 2.144749 42 H 2.694786 3.823254 5.978456 5.810399 6.999558 43 H 2.795291 3.427592 5.073226 5.295634 6.614585 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413293 1.403196 0.000000 29 C 2.786764 2.425421 1.403380 0.000000 30 C 2.414752 2.789311 2.414762 1.384233 0.000000 31 C 3.716041 2.450909 1.425500 2.453906 3.718825 32 H 12.409230 13.653913 13.870672 12.858242 11.532506 33 H 9.531525 10.883890 11.452363 10.756576 9.387127 34 H 9.147940 10.434798 10.818340 9.975817 8.623667 35 H 11.645221 12.707199 12.645821 11.492262 10.312568 36 H 6.259136 7.329079 7.320332 6.219081 4.920728 37 H 2.869325 4.201362 5.257546 5.291708 4.306566 38 H 1.086140 2.132579 3.391583 3.872850 3.404752 39 H 2.149308 1.084884 2.155722 3.406736 3.874166 40 H 3.871773 3.406425 2.155341 1.085042 2.148653 41 H 3.391928 3.873891 3.403617 2.150644 1.084722 42 H 8.191502 9.343557 9.474831 8.466635 7.180650 43 H 7.607465 8.865493 9.253804 8.458914 7.132417 31 32 33 34 35 31 C 0.000000 32 H 15.223764 0.000000 33 H 12.867819 4.159216 0.000000 34 H 12.205398 4.867616 3.559220 0.000000 35 H 13.874438 5.310381 6.986183 4.278657 0.000000 36 H 8.633253 6.699949 5.481267 4.525584 5.944674 37 H 6.584750 10.633776 7.229518 7.203311 10.493740 38 H 4.581516 12.412212 9.250848 9.052637 11.894903 39 H 2.668646 14.545047 11.602382 11.253742 13.682729 40 H 2.672415 13.198358 11.391156 10.490921 11.624028 41 H 4.601543 10.774688 8.954083 8.053843 9.429308 42 H 10.795668 4.591238 3.844301 4.479652 6.087693 43 H 10.628216 5.166199 2.784488 4.380351 7.143737 36 37 38 39 40 36 H 0.000000 37 H 5.550470 0.000000 38 H 6.612454 2.186698 0.000000 39 H 8.333541 4.645579 2.459830 0.000000 40 H 6.542495 6.319638 4.957827 4.299315 0.000000 41 H 4.101254 4.788572 4.294772 4.958770 2.488038 42 H 2.746034 6.938685 8.348582 10.270751 8.821875 43 H 3.417325 5.881426 7.543749 9.679115 9.012337 41 42 43 41 H 0.000000 42 H 6.455213 0.000000 43 H 6.637179 1.785301 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): 0.3466193 0.0570329 0.0542724 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 2810.7532195056 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7497813184 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1754.59598540 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0064 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 0.000002568 0.000000347 0.000000801 2 9 0.000000824 -0.000004696 -0.000000115 3 9 -0.000002967 -0.000000115 -0.000001002 4 8 0.000002059 -0.000000201 0.000000580 5 1 0.000002572 -0.000001239 0.000000721 6 7 0.000002047 0.000001073 0.000000609 7 7 -0.000000307 0.000001525 -0.000000161 8 7 0.000000643 0.000001292 0.000000257 9 7 -0.000000132 0.000000201 -0.000000383 10 7 -0.000002620 0.000000961 -0.000000815 11 6 0.000000680 0.000001430 0.000000352 12 6 0.000002335 0.000001637 0.000001253 13 6 0.000000249 0.000001550 0.000000204 14 6 0.000000508 0.000000153 0.000000349 15 6 -0.000000500 -0.000001260 -0.000000517 16 6 0.000000558 -0.000002686 -0.000000192 17 6 -0.000000098 -0.000003684 -0.000000223 18 6 -0.000001827 -0.000003339 -0.000000995 19 6 -0.000002730 -0.000002640 -0.000001132 20 6 -0.000001635 -0.000001011 -0.000000287 21 6 -0.000000372 0.000000118 0.000000043 22 6 0.000000382 0.000000503 0.000000341 23 6 0.000002189 0.000000649 0.000000816 24 6 0.000000622 0.000000386 0.000000352 25 6 -0.000000071 0.000000613 -0.000000029 26 6 0.000000907 0.000000827 0.000000386 27 6 0.000000213 0.000000981 0.000000164 28 6 -0.000001373 0.000000782 -0.000000394 29 6 -0.000002378 0.000000537 -0.000000703 30 6 -0.000001753 0.000000437 -0.000000559 31 6 -0.000002203 0.000000882 -0.000000596 32 1 0.000000035 0.000001012 0.000000047 33 1 0.000003261 0.000001509 0.000001188 34 1 0.000001894 -0.000002466 0.000000518 35 1 -0.000002213 -0.000004557 -0.000001073 36 1 -0.000001591 0.000000035 -0.000000536 37 1 0.000003190 0.000000755 0.000001104 38 1 0.000002185 0.000001019 0.000000780 39 1 0.000000966 0.000001157 0.000000380 40 1 -0.000003642 0.000000410 -0.000001159 41 1 -0.000002421 0.000000240 -0.000000745 42 1 -0.000001062 0.000002155 -0.000000112 43 1 0.000001009 0.000002717 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004696 RMS 0.000001489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000070 Search for a local minimum. Step number 21 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 3.82D-11 DEPred=-7.97D-12 R=-4.79D+00 Trust test=-4.79D+00 RLast= 3.45D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00162 0.00405 0.00657 0.00826 0.01061 Eigenvalues --- 0.01296 0.01530 0.01559 0.01701 0.01799 Eigenvalues --- 0.01826 0.01917 0.01999 0.02041 0.02047 Eigenvalues --- 0.02120 0.02127 0.02152 0.02168 0.02172 Eigenvalues --- 0.02174 0.02204 0.02210 0.02213 0.02247 Eigenvalues --- 0.02272 0.02277 0.02321 0.02409 0.02449 Eigenvalues --- 0.02484 0.02593 0.03838 0.04430 0.05039 Eigenvalues --- 0.05318 0.06308 0.06627 0.06683 0.07662 Eigenvalues --- 0.08008 0.08534 0.09280 0.12963 0.14786 Eigenvalues --- 0.15769 0.15932 0.15997 0.15999 0.16002 Eigenvalues --- 0.16010 0.16013 0.16028 0.16213 0.16793 Eigenvalues --- 0.17656 0.19440 0.21469 0.22047 0.22698 Eigenvalues --- 0.22850 0.22966 0.23575 0.23760 0.23778 Eigenvalues --- 0.24247 0.24566 0.24912 0.24954 0.25017 Eigenvalues --- 0.25083 0.25181 0.25454 0.26130 0.26354 Eigenvalues --- 0.27366 0.28600 0.30658 0.33181 0.34118 Eigenvalues --- 0.34793 0.34858 0.34967 0.35046 0.35081 Eigenvalues --- 0.35146 0.35179 0.35323 0.35639 0.35707 Eigenvalues --- 0.35784 0.36299 0.36977 0.37969 0.39707 Eigenvalues --- 0.40349 0.41415 0.41528 0.41794 0.42284 Eigenvalues --- 0.44482 0.44727 0.45153 0.45176 0.45451 Eigenvalues --- 0.46343 0.46551 0.46684 0.48299 0.48711 Eigenvalues --- 0.49490 0.50697 0.51410 0.52239 0.53059 Eigenvalues --- 0.53203 0.53572 0.54802 0.55876 0.56723 Eigenvalues --- 0.58928 0.65734 1.22467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.95916649D-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= 1.61719155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001870 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 3.38971 0.00000 0.00000 -0.00000 -0.00000 3.38971 R2 3.21366 0.00000 0.00000 0.00000 0.00000 3.21366 R3 2.53854 -0.00000 0.00000 0.00000 0.00000 2.53854 R4 2.57171 -0.00000 0.00000 0.00000 0.00000 2.57171 R5 1.82586 -0.00000 0.00000 -0.00000 -0.00000 1.82586 R6 2.68568 -0.00000 0.00000 0.00000 0.00000 2.68568 R7 2.57156 0.00000 0.00000 0.00000 0.00000 2.57156 R8 2.49140 0.00000 0.00000 0.00000 0.00000 2.49140 R9 2.57327 0.00000 0.00000 -0.00000 -0.00000 2.57327 R10 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R11 2.55909 -0.00000 0.00000 -0.00000 -0.00000 2.55909 R12 2.72118 0.00000 0.00000 0.00000 0.00000 2.72118 R13 2.53325 -0.00000 0.00000 -0.00000 -0.00000 2.53325 R14 2.54466 0.00000 0.00000 -0.00000 -0.00000 2.54466 R15 2.20798 -0.00000 0.00000 -0.00000 -0.00000 2.20798 R16 2.04272 0.00000 0.00000 -0.00000 -0.00000 2.04272 R17 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.92690 -0.00000 0.00000 -0.00000 -0.00000 2.92690 R19 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R20 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 R21 2.95388 0.00000 0.00000 -0.00000 -0.00000 2.95388 R22 2.78758 0.00000 0.00000 0.00000 0.00000 2.78758 R23 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.62477 0.00000 0.00000 0.00000 0.00000 2.62477 R26 2.04709 -0.00000 0.00000 0.00000 0.00000 2.04709 R27 2.64325 0.00000 0.00000 0.00000 0.00000 2.64325 R28 2.58855 -0.00000 0.00000 0.00000 0.00000 2.58855 R29 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 R30 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R31 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R32 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R33 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R34 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R35 2.76978 -0.00000 0.00000 -0.00000 -0.00000 2.76978 R36 2.64984 0.00000 0.00000 0.00000 0.00000 2.64985 R37 2.65090 -0.00000 0.00000 0.00000 0.00000 2.65090 R38 2.61619 -0.00000 0.00000 0.00000 0.00000 2.61619 R39 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 R40 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R41 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R42 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R43 2.69381 -0.00000 0.00000 -0.00000 -0.00000 2.69381 R44 2.61582 0.00000 0.00000 -0.00000 -0.00000 2.61582 R45 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R46 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 A1 1.54658 -0.00000 0.00000 -0.00000 -0.00000 1.54658 A2 1.88043 -0.00000 0.00000 -0.00000 -0.00000 1.88043 A3 1.78150 0.00000 0.00000 -0.00000 -0.00000 1.78150 A4 1.77201 0.00000 0.00000 -0.00000 -0.00000 1.77201 A5 1.91478 0.00000 0.00000 0.00000 0.00000 1.91478 A6 2.09619 -0.00000 0.00000 0.00000 0.00000 2.09619 A7 2.26182 -0.00000 0.00000 -0.00000 -0.00000 2.26182 A8 1.95752 0.00000 0.00000 -0.00000 -0.00000 1.95752 A9 2.02574 -0.00000 0.00000 0.00000 0.00000 2.02574 A10 2.14493 0.00000 0.00000 0.00000 0.00000 2.14493 A11 2.11248 0.00000 0.00000 -0.00000 -0.00000 2.11248 A12 1.93054 -0.00000 0.00000 -0.00000 -0.00000 1.93054 A13 2.21714 -0.00000 0.00000 -0.00000 -0.00000 2.21714 A14 2.13551 0.00000 0.00000 0.00000 0.00000 2.13551 A15 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A16 1.87905 0.00000 0.00000 -0.00000 -0.00000 1.87905 A17 1.91628 -0.00000 0.00000 -0.00000 -0.00000 1.91628 A18 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A19 1.88119 0.00000 0.00000 0.00000 0.00000 1.88119 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.81882 -0.00000 0.00000 -0.00000 -0.00000 1.81882 A22 1.93516 0.00000 0.00000 -0.00000 -0.00000 1.93516 A23 1.95328 0.00000 0.00000 0.00000 0.00000 1.95328 A24 1.89718 -0.00000 0.00000 0.00000 0.00000 1.89718 A25 1.94929 0.00000 0.00000 -0.00000 -0.00000 1.94929 A26 1.90830 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2.04567 A45 2.00283 -0.00000 0.00000 -0.00000 -0.00000 2.00283 A46 1.96411 0.00000 0.00000 0.00000 0.00000 1.96411 A47 2.18407 -0.00000 0.00000 0.00000 0.00000 2.18407 A48 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A49 1.94990 -0.00000 0.00000 -0.00000 -0.00000 1.94990 A50 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A51 2.23244 -0.00000 0.00000 -0.00000 -0.00000 2.23244 A52 2.00652 -0.00000 0.00000 0.00000 0.00000 2.00652 A53 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A54 2.18592 0.00000 0.00000 -0.00000 -0.00000 2.18592 A55 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A56 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A57 2.07393 -0.00000 0.00000 -0.00000 -0.00000 2.07393 A58 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A59 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A60 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A61 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A64 2.08708 -0.00000 0.00000 -0.00000 -0.00000 2.08708 A65 2.09604 -0.00000 0.00000 -0.00000 -0.00000 2.09604 A66 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A67 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A68 2.08531 0.00000 0.00000 0.00000 0.00000 2.08531 A69 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A70 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A71 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A72 2.10637 -0.00000 0.00000 -0.00000 -0.00000 2.10637 A73 3.13990 0.00000 0.00000 -0.00000 -0.00000 3.13990 A74 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D1 -0.01229 0.00000 0.00000 -0.00000 -0.00000 -0.01229 D2 3.07650 -0.00000 0.00000 -0.00000 -0.00000 3.07650 D3 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D4 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D5 -2.99092 -0.00000 0.00000 -0.00000 -0.00000 -2.99092 D6 -0.95273 -0.00000 0.00000 -0.00000 -0.00000 -0.95274 D7 1.18308 -0.00000 0.00000 -0.00000 -0.00000 1.18308 D8 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0.00000 0.00000 0.00000 0.01774 D27 -3.07279 0.00000 0.00000 0.00000 0.00000 -3.07279 D28 -0.01532 0.00000 0.00000 -0.00000 -0.00000 -0.01532 D29 3.13378 0.00000 0.00000 0.00000 0.00000 3.13379 D30 1.19072 -0.00000 0.00000 -0.00000 -0.00000 1.19072 D31 -0.87368 -0.00000 0.00000 -0.00000 -0.00000 -0.87368 D32 -2.98062 0.00000 0.00000 -0.00000 -0.00000 -2.98062 D33 -3.00459 0.00000 0.00000 -0.00000 -0.00000 -3.00460 D34 1.21419 -0.00000 0.00000 -0.00000 -0.00000 1.21419 D35 -0.89275 0.00000 0.00000 -0.00000 -0.00000 -0.89275 D36 -0.91639 -0.00000 0.00000 -0.00000 -0.00000 -0.91639 D37 -2.98079 -0.00000 0.00000 -0.00000 -0.00000 -2.98079 D38 1.19546 0.00000 0.00000 -0.00000 -0.00000 1.19546 D39 -0.09795 0.00000 0.00000 -0.00000 -0.00000 -0.09795 D40 -3.10905 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D41 1.89144 -0.00000 0.00000 -0.00000 -0.00000 1.89144 D42 -1.11967 -0.00000 0.00000 -0.00000 -0.00000 -1.11967 D43 -2.25972 -0.00000 0.00000 -0.00000 -0.00000 -2.25972 D44 1.01236 -0.00000 0.00000 -0.00000 -0.00000 1.01236 D45 0.22079 -0.00000 0.00000 0.00000 0.00000 0.22080 D46 -2.93652 -0.00000 0.00000 0.00000 0.00000 -2.93651 D47 -1.81089 0.00000 0.00000 0.00001 0.00001 -1.81089 D48 1.31498 0.00000 0.00000 0.00000 0.00000 1.31499 D49 2.37186 0.00000 0.00000 0.00001 0.00001 2.37186 D50 -0.78545 0.00000 0.00000 0.00000 0.00000 -0.78545 D51 -3.03065 0.00000 0.00000 -0.00000 -0.00000 -3.03065 D52 0.03131 0.00000 0.00000 -0.00000 -0.00000 0.03131 D53 -0.01714 0.00000 0.00000 0.00000 0.00000 -0.01714 D54 3.04482 0.00000 0.00000 0.00000 0.00000 3.04482 D55 -0.00978 -0.00000 0.00000 -0.00000 -0.00000 -0.00978 D56 3.06604 -0.00000 0.00000 -0.00000 -0.00000 3.06604 D57 -3.02194 -0.00000 0.00000 -0.00000 -0.00000 -3.02194 D58 0.05387 -0.00000 0.00000 -0.00000 -0.00000 0.05387 D59 -3.13448 -0.00000 0.00000 -0.00000 -0.00000 -3.13448 D60 -0.04462 0.00000 0.00000 0.00000 0.00000 -0.04462 D61 0.08456 -0.00000 0.00000 -0.00000 -0.00000 0.08456 D62 -3.10877 0.00000 0.00000 0.00000 0.00000 -3.10877 D63 -3.12655 -0.00000 0.00000 -0.00000 -0.00000 -3.12655 D64 0.06923 -0.00000 0.00000 -0.00000 -0.00000 0.06923 D65 0.06723 -0.00000 0.00000 -0.00000 -0.00000 0.06723 D66 -3.02018 -0.00000 0.00000 -0.00000 -0.00000 -3.02018 D67 -0.02960 0.00000 0.00000 0.00000 0.00000 -0.02960 D68 3.05518 0.00000 0.00000 0.00000 0.00000 3.05518 D69 3.04337 0.00000 0.00000 0.00000 0.00000 3.04337 D70 -0.03051 0.00000 0.00000 0.00000 0.00000 -0.03051 D71 0.04292 -0.00000 0.00000 -0.00000 -0.00000 0.04292 D72 3.12684 -0.00000 0.00000 -0.00000 -0.00000 3.12684 D73 -3.08328 -0.00000 0.00000 -0.00000 -0.00000 -3.08328 D74 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D75 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D76 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D77 -3.12685 0.00000 0.00000 0.00000 0.00000 -3.12684 D78 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D79 -3.11670 0.00000 0.00000 0.00003 0.00003 -3.11667 D80 0.02409 0.00000 0.00000 0.00003 0.00003 0.02412 D81 0.03323 0.00000 0.00000 0.00003 0.00003 0.03326 D82 -3.10917 0.00000 0.00000 0.00003 0.00003 -3.10914 D83 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D84 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D85 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D86 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13703 D87 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D88 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D89 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D90 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D92 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D93 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D94 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D95 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D100 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D101 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D102 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D105 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D106 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.402272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230129 5.346591 7.787064 2 9 0 0.044585 7.361115 1.091976 3 9 0 2.852943 10.172273 4.829952 4 8 0 2.580964 5.935967 5.060874 5 1 0 1.628484 5.775183 5.082711 6 7 0 4.896320 6.187623 1.610490 7 7 0 4.767669 8.224579 2.622660 8 7 0 4.642583 7.220204 3.533626 9 7 0 1.795042 7.723320 8.796797 10 7 0 0.017597 9.123950 16.059973 11 6 0 4.921354 7.543468 1.497106 12 6 0 4.707271 6.022599 2.904778 13 6 0 4.300505 7.522341 4.899369 14 6 0 2.785931 7.338367 5.166103 15 6 0 1.986106 8.102619 4.061765 16 6 0 1.302773 7.385201 3.078322 17 6 0 0.705271 8.065995 2.025354 18 6 0 0.725470 9.462659 1.951809 19 6 0 1.431287 10.122468 2.922804 20 6 0 2.069487 9.490725 3.950346 21 6 0 2.399736 7.853146 6.493451 22 6 0 2.121203 7.130930 7.639330 23 6 0 1.842914 5.500858 9.435788 24 6 0 1.649019 6.835198 9.798390 25 6 0 1.301697 7.304429 11.142818 26 6 0 1.168640 6.418322 12.221419 27 6 0 0.839089 6.880603 13.484085 28 6 0 0.634542 8.252542 13.695990 29 6 0 0.766908 9.146663 12.622443 30 6 0 1.096554 8.674455 11.363693 31 6 0 0.295509 8.732452 14.994756 32 1 0 5.065993 8.051137 0.553798 33 1 0 4.612820 5.085411 3.434455 34 1 0 1.287365 6.302042 3.074975 35 1 0 0.151267 9.963930 1.175824 36 1 0 2.333637 8.929779 6.607853 37 1 0 1.765727 4.623690 10.063686 38 1 0 1.326425 5.353358 12.077700 39 1 0 0.738104 6.190132 14.314763 40 1 0 0.608923 10.207254 12.788281 41 1 0 1.201816 9.356347 10.526696 42 1 0 4.592836 8.553538 5.092870 43 1 0 4.842507 6.852533 5.574058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325238 0.000000 3 F 5.693823 5.455451 0.000000 4 O 2.811149 4.921018 4.251305 0.000000 5 H 2.803425 4.577104 4.571388 0.966202 0.000000 6 N 6.779820 5.018493 5.515230 4.162853 4.785935 7 N 6.433738 5.039453 3.511670 3.995537 4.680371 8 N 5.236611 5.207984 3.687545 2.869151 3.684093 9 N 2.618721 7.909460 4.780417 4.215380 4.197310 10 N 9.359741 15.071471 11.629770 11.735172 11.589196 11 C 7.185578 4.896964 4.721949 4.556526 5.179420 12 C 5.516333 5.178659 4.936053 3.029428 3.779357 13 C 4.166429 5.712713 3.020330 2.345099 3.197791 14 C 3.338491 4.910601 2.854560 1.421201 1.946838 15 C 4.640376 3.624773 2.371705 2.458955 2.566550 16 C 5.214228 2.351423 3.638544 2.768495 2.591490 17 C 6.551157 1.343337 4.112746 4.155674 3.930340 18 C 7.297685 2.370528 3.648753 5.054375 4.920921 19 C 6.863539 3.591649 2.379243 4.839411 4.858289 20 C 5.649783 4.099481 1.360888 3.759147 3.909217 21 C 2.825777 5.913101 2.889806 2.400146 2.627346 22 C 1.793755 6.872639 4.204500 2.878846 2.935493 23 C 1.700596 8.735774 6.637470 4.458017 4.366980 24 C 2.568867 8.868622 6.104989 4.911334 4.833392 25 C 3.994522 10.129312 7.105151 6.363903 6.258616 26 C 4.683895 11.225723 8.459481 7.314419 7.182355 27 C 6.061703 12.426846 9.475481 8.653147 8.510475 28 C 6.775386 12.649264 9.338807 9.149881 9.017416 29 C 6.321587 11.690236 8.131811 8.412889 8.304020 30 C 5.015172 10.408634 6.929512 7.030528 6.938260 31 C 8.194977 13.972503 10.580019 10.570036 10.429329 32 H 8.226592 5.097087 5.261397 5.564445 6.124335 33 H 4.968967 5.615585 5.560642 2.738087 3.478332 34 H 4.899538 2.568739 4.528760 2.398167 2.103556 35 H 8.327663 2.606349 4.549188 6.100944 5.915364 36 H 3.773657 6.174574 2.230337 3.378939 3.574181 37 H 2.433365 9.536635 7.704596 5.235916 5.114185 38 H 4.384779 11.241012 8.836406 7.151864 7.014203 39 H 6.748968 13.292640 10.501983 9.439026 9.284166 40 H 7.160065 12.050832 8.268728 9.046860 8.947545 41 H 4.963986 9.712573 5.987057 6.593653 6.530218 42 H 4.808906 6.173785 2.390953 3.301566 4.062849 43 H 3.740291 6.585421 3.941159 2.493598 3.425207 6 7 8 9 10 6 N 0.000000 7 N 2.278208 0.000000 8 N 2.197511 1.361717 0.000000 9 N 7.976170 6.870789 6.005214 0.000000 10 N 15.530985 14.280526 13.487925 7.607548 0.000000 11 C 1.360809 1.324539 2.080775 7.943026 15.447389 12 C 1.318390 2.220800 1.354212 6.788919 14.306312 13 C 3.599054 2.427917 1.439986 4.637638 12.060992 14 C 4.291892 3.343914 2.475097 3.783119 11.381053 15 C 4.259731 3.134165 2.848589 4.754041 12.201440 16 C 4.062303 3.594118 3.374738 5.749575 13.160478 17 C 4.611430 4.109137 4.300311 6.867130 14.091228 18 C 5.313977 4.280451 4.782732 7.143049 14.129971 19 C 5.404778 3.850132 4.371346 6.355472 13.250689 20 C 4.937245 3.262830 3.456840 5.165958 12.287710 21 C 5.731510 4.552812 3.767167 2.384935 9.940214 22 C 6.703582 5.776403 4.818936 1.340536 8.905307 23 C 8.427942 7.898833 6.754985 2.312993 7.767779 24 C 8.832102 7.946538 6.953915 1.346578 6.863478 25 C 10.248602 9.244065 8.310742 2.433654 5.397960 26 C 11.249027 10.409214 9.390902 3.717988 4.835268 27 C 12.566766 11.628008 10.658027 4.857436 3.513211 28 C 12.980214 11.819567 10.972865 5.062502 2.593913 29 C 12.127286 10.809810 10.066713 4.209339 3.518322 30 C 10.758602 9.491319 8.717748 2.825154 4.839549 31 C 14.379923 13.165368 12.350768 6.456132 1.168414 32 H 2.148971 2.097443 3.122354 8.874323 16.342542 33 H 2.149904 3.246131 2.137302 6.607053 14.029596 34 H 3.896455 4.001656 3.508685 5.917518 13.348620 35 H 6.079881 5.140996 5.767077 8.111816 14.908431 36 H 6.249832 4.722667 4.207702 2.556777 9.733669 37 H 9.148935 8.794711 7.593410 3.348667 7.698295 38 H 11.090655 10.463454 9.353247 4.074389 5.638163 39 H 13.367472 12.533222 11.512556 5.823722 3.488864 40 H 12.628627 11.160915 10.528131 4.848583 3.496739 41 H 10.158193 8.744712 8.081152 2.451784 5.663350 42 H 4.220975 2.498143 2.052194 4.715505 11.896870 43 H 4.019312 3.255589 2.082910 4.520106 11.764077 11 12 13 14 15 11 C 0.000000 12 C 2.083366 0.000000 13 C 3.458510 2.528453 0.000000 14 C 4.250134 3.245980 1.548848 0.000000 15 C 3.937742 3.615224 2.528784 1.563126 0.000000 16 C 3.952141 3.671159 3.510187 2.561402 1.395991 17 C 4.281056 4.578740 4.634785 3.837042 2.406003 18 C 4.636323 5.347607 5.023328 4.369188 2.809062 19 C 4.567759 5.247982 4.347399 3.823437 2.384292 20 C 4.235958 4.480961 3.122918 2.573713 1.395064 21 C 5.605170 4.642650 2.502690 1.475126 2.479198 22 C 6.762984 5.507462 3.522776 2.569386 3.709636 23 C 8.756239 7.150584 5.541232 4.742987 5.972419 24 C 8.951042 7.585191 5.612750 4.796231 5.884629 25 C 10.305281 9.005905 6.929718 6.158346 7.158689 26 C 11.417517 9.973881 8.039892 7.296547 8.371682 27 C 12.680377 11.296936 9.278502 8.555032 9.570219 28 C 12.949607 11.747767 9.557878 8.844386 9.729722 29 C 11.983438 10.941630 8.647000 7.933688 8.709861 30 C 10.642263 9.571983 7.306173 6.561192 7.378106 31 C 14.317776 13.151978 10.928002 10.234652 11.080844 32 H 1.080961 3.125820 4.444050 5.194235 4.668424 33 H 3.144926 1.080648 2.860444 3.378156 4.049282 34 H 4.151708 3.435522 3.727808 2.773533 2.168887 35 H 5.358692 6.267419 6.086240 5.455030 3.893554 36 H 5.893884 5.272438 2.961143 2.194494 2.699543 37 H 9.584852 7.865088 6.441852 5.691802 6.940791 38 H 11.387233 9.799006 8.067099 7.337615 8.499932 39 H 13.550773 12.081810 10.154563 9.445106 10.504241 40 H 12.376731 11.488753 9.114356 8.430153 9.081751 41 H 9.932522 9.027498 6.680738 5.942863 6.631913 42 H 3.749358 3.347611 1.089159 2.178741 2.839287 43 H 4.135837 2.798595 1.094356 2.152201 3.465368 16 17 18 19 20 16 C 0.000000 17 C 1.388968 0.000000 18 C 2.432723 1.398745 0.000000 19 C 2.744691 2.358305 1.369802 0.000000 20 C 2.404476 2.756182 2.408594 1.364640 0.000000 21 C 3.617375 4.783347 5.101001 4.340188 3.042714 22 C 4.640827 5.864805 6.303406 5.627691 4.379487 23 C 6.652810 7.923932 8.541340 7.996729 6.786784 24 C 6.751423 7.926262 8.326184 7.624122 6.436477 25 C 8.064900 9.168635 9.458575 8.690614 7.556523 26 C 9.195056 10.338727 10.720507 10.012688 8.869150 27 C 10.428304 11.520659 11.818347 11.063501 9.960863 28 C 10.673973 11.672342 11.806712 10.963256 9.928229 29 C 9.720090 10.652228 10.675393 9.771213 8.776124 30 C 8.387614 9.366318 9.452118 8.570729 7.521343 31 C 12.034578 12.992978 13.070446 12.204678 11.211644 32 H 4.580231 4.602346 4.773570 4.807669 4.752683 33 H 4.046267 5.112571 6.039042 5.979622 5.112873 34 H 1.083274 2.133557 3.400989 3.826163 3.397894 35 H 3.405188 2.151924 1.087719 2.171526 3.406092 36 H 3.988231 4.939332 4.954685 3.976975 2.728878 37 H 7.525662 8.808452 9.502648 9.018903 7.820052 38 H 9.225929 10.430432 10.944459 10.323156 9.150073 39 H 11.313914 12.431795 12.788754 12.071475 10.958450 40 H 10.135518 10.974283 10.862649 9.900056 8.986420 41 H 7.705445 8.613036 8.588766 7.645834 6.634703 42 H 4.030872 4.975995 5.064513 4.143202 2.924204 43 H 4.363731 5.584131 6.073174 5.418306 4.157660 21 22 23 24 25 21 C 0.000000 22 C 1.382829 0.000000 23 C 3.807973 2.441688 0.000000 24 C 3.538703 2.229788 1.396259 0.000000 25 C 4.808679 3.602238 2.541601 1.465706 0.000000 26 C 6.031909 4.733996 3.009339 2.505118 1.402238 27 C 7.228446 5.988960 4.393185 3.773910 2.423875 28 C 7.426439 6.336506 5.213564 4.269580 2.804051 29 C 6.473319 5.543348 4.960288 3.754499 2.422626 30 C 5.108041 4.159718 3.787557 2.477550 1.402797 31 C 8.801883 7.745988 6.613607 5.695066 4.229550 32 H 6.513648 7.728087 9.786823 9.930595 11.262985 33 H 4.681405 5.298422 6.622762 7.235022 8.677928 34 H 3.915262 4.713351 6.435097 6.754211 8.129888 35 H 6.147209 7.326898 9.539795 9.294131 10.379663 36 H 1.084710 2.084450 4.471636 3.877564 4.926720 37 H 4.855712 3.505727 1.081498 2.230420 2.926809 38 H 6.211665 4.846707 2.695963 2.737731 2.163631 39 H 8.166980 6.881822 5.049763 4.652257 3.408890 40 H 6.955122 6.185665 5.908647 4.625150 3.407914 41 H 4.467851 3.759605 4.057817 2.662069 2.144749 42 H 2.694785 3.823250 5.978450 5.810394 6.999553 43 H 2.795290 3.427587 5.073218 5.295626 6.614578 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413294 1.403196 0.000000 29 C 2.786764 2.425421 1.403380 0.000000 30 C 2.414752 2.789311 2.414762 1.384233 0.000000 31 C 3.716041 2.450909 1.425500 2.453906 3.718825 32 H 12.409223 13.653908 13.870672 12.858247 11.532510 33 H 9.531514 10.883879 11.452359 10.756576 9.387128 34 H 9.147953 10.434810 10.818346 9.975816 8.623665 35 H 11.645237 12.707214 12.645828 11.492260 10.312564 36 H 6.259134 7.329077 7.320333 6.219082 4.920730 37 H 2.869325 4.201362 5.257545 5.291707 4.306565 38 H 1.086140 2.132579 3.391583 3.872850 3.404751 39 H 2.149308 1.084884 2.155722 3.406736 3.874166 40 H 3.871773 3.406425 2.155341 1.085042 2.148653 41 H 3.391928 3.873891 3.403617 2.150644 1.084722 42 H 8.191488 9.343544 9.474828 8.466640 7.180656 43 H 7.607447 8.865477 9.253798 8.458917 7.132422 31 32 33 34 35 31 C 0.000000 32 H 15.223764 0.000000 33 H 12.867815 4.159216 0.000000 34 H 12.205403 4.867616 3.559222 0.000000 35 H 13.874445 5.310388 6.986187 4.278658 0.000000 36 H 8.633253 6.699952 5.481267 4.525585 5.944673 37 H 6.584749 10.633773 7.229511 7.203318 10.493747 38 H 4.581515 12.412200 9.250831 9.052657 11.894926 39 H 2.668646 14.545038 11.602368 11.253758 13.682750 40 H 2.672415 13.198367 11.391160 10.490915 11.624019 41 H 4.601543 10.774698 8.954090 8.053834 9.429295 42 H 10.795665 4.591237 3.844301 4.479651 6.087692 43 H 10.628210 5.166198 2.784488 4.380353 7.143737 36 37 38 39 40 36 H 0.000000 37 H 5.550470 0.000000 38 H 6.612451 2.186699 0.000000 39 H 8.333539 4.645579 2.459830 0.000000 40 H 6.542498 6.319637 4.957827 4.299315 0.000000 41 H 4.101257 4.788571 4.294772 4.958770 2.488038 42 H 2.746035 6.938679 8.348560 10.270733 8.821887 43 H 3.417326 5.881418 7.543721 9.679093 9.012348 41 42 43 41 H 0.000000 42 H 6.455229 0.000000 43 H 6.637194 1.785300 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): 0.3466192 0.0570329 0.0542724 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 2810.7530333449 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7495951576 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.000027 0.000015 -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. SCF Done: E(RM06L) = -1754.59598540 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0064 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 0.000002566 0.000000298 0.000000867 2 9 0.000000834 -0.000004656 -0.000000091 3 9 -0.000003006 -0.000000110 -0.000001101 4 8 0.000002214 -0.000000154 0.000000670 5 1 0.000002340 -0.000001319 0.000000715 6 7 0.000002333 0.000001195 0.000000737 7 7 -0.000000417 0.000001500 -0.000000189 8 7 0.000000827 0.000001251 0.000000532 9 7 -0.000000268 0.000000214 -0.000000208 10 7 -0.000002624 0.000000988 -0.000000770 11 6 0.000000542 0.000001274 0.000000247 12 6 0.000001998 0.000001684 0.000000966 13 6 0.000000450 0.000001669 0.000000126 14 6 0.000000557 0.000000016 0.000000318 15 6 -0.000000768 -0.000001447 -0.000000725 16 6 0.000000656 -0.000002539 -0.000000148 17 6 -0.000000090 -0.000003657 -0.000000243 18 6 -0.000001793 -0.000003529 -0.000000921 19 6 -0.000002675 -0.000002585 -0.000001027 20 6 -0.000001541 -0.000000824 -0.000000277 21 6 -0.000000351 0.000000064 -0.000000094 22 6 0.000000407 0.000000418 0.000000420 23 6 0.000002182 0.000000737 0.000000754 24 6 0.000000645 0.000000239 0.000000346 25 6 -0.000000060 0.000000656 0.000000029 26 6 0.000000893 0.000000873 0.000000345 27 6 0.000000228 0.000000964 0.000000113 28 6 -0.000001349 0.000000785 -0.000000485 29 6 -0.000002376 0.000000506 -0.000000678 30 6 -0.000001718 0.000000362 -0.000000532 31 6 -0.000002213 0.000000861 -0.000000622 32 1 0.000000060 0.000001009 0.000000040 33 1 0.000003266 0.000001551 0.000001209 34 1 0.000001900 -0.000002456 0.000000552 35 1 -0.000002262 -0.000004559 -0.000001132 36 1 -0.000001582 0.000000153 -0.000000525 37 1 0.000003203 0.000000809 0.000001077 38 1 0.000002170 0.000001027 0.000000765 39 1 0.000000957 0.000001158 0.000000422 40 1 -0.000003649 0.000000438 -0.000001134 41 1 -0.000002420 0.000000253 -0.000000787 42 1 -0.000001032 0.000002268 -0.000000123 43 1 0.000000968 0.000002616 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004656 RMS 0.000001489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000065 Search for a local minimum. Step number 22 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -4.00D-11 DEPred=-5.40D-12 R= 7.41D+00 Trust test= 7.41D+00 RLast= 5.85D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00141 0.00360 0.00658 0.00828 0.01058 Eigenvalues --- 0.01292 0.01529 0.01565 0.01714 0.01799 Eigenvalues --- 0.01826 0.01916 0.01998 0.02041 0.02046 Eigenvalues --- 0.02120 0.02127 0.02153 0.02169 0.02172 Eigenvalues --- 0.02173 0.02205 0.02212 0.02222 0.02246 Eigenvalues --- 0.02273 0.02304 0.02320 0.02423 0.02460 Eigenvalues --- 0.02486 0.02671 0.03861 0.04479 0.05059 Eigenvalues --- 0.05308 0.06324 0.06629 0.06701 0.07649 Eigenvalues --- 0.07971 0.08523 0.09359 0.12916 0.14669 Eigenvalues --- 0.15770 0.15933 0.15996 0.16000 0.16002 Eigenvalues --- 0.16006 0.16013 0.16030 0.16227 0.16853 Eigenvalues --- 0.17664 0.19530 0.21437 0.22047 0.22706 Eigenvalues --- 0.22927 0.22969 0.23595 0.23724 0.23824 Eigenvalues --- 0.24368 0.24641 0.24906 0.24991 0.25036 Eigenvalues --- 0.25091 0.25247 0.25619 0.26109 0.26398 Eigenvalues --- 0.27454 0.28651 0.30911 0.33480 0.34129 Eigenvalues --- 0.34600 0.34870 0.34904 0.35040 0.35058 Eigenvalues --- 0.35147 0.35179 0.35357 0.35641 0.35722 Eigenvalues --- 0.35766 0.36305 0.37069 0.38355 0.39777 Eigenvalues --- 0.40566 0.41477 0.41691 0.41892 0.42293 Eigenvalues --- 0.44422 0.44712 0.44978 0.45177 0.45486 Eigenvalues --- 0.46279 0.46524 0.46697 0.48199 0.48450 Eigenvalues --- 0.49467 0.51114 0.51575 0.51812 0.53151 Eigenvalues --- 0.53234 0.53769 0.54724 0.56036 0.56853 Eigenvalues --- 0.58473 0.65143 1.22465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.77289289D-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= 1.41399528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000990 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 3.38971 0.00000 0.00000 0.00000 0.00000 3.38971 R2 3.21366 -0.00000 0.00000 -0.00000 -0.00000 3.21366 R3 2.53854 -0.00000 0.00000 -0.00000 -0.00000 2.53854 R4 2.57171 -0.00000 0.00000 -0.00000 -0.00000 2.57171 R5 1.82586 -0.00000 0.00000 -0.00000 -0.00000 1.82586 R6 2.68568 -0.00000 0.00000 0.00000 0.00000 2.68568 R7 2.57156 0.00000 0.00000 0.00000 0.00000 2.57156 R8 2.49140 0.00000 0.00000 0.00000 0.00000 2.49140 R9 2.57327 0.00000 0.00000 0.00000 0.00000 2.57327 R10 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R11 2.55909 -0.00000 0.00000 -0.00000 -0.00000 2.55909 R12 2.72118 0.00000 0.00000 0.00000 0.00000 2.72118 R13 2.53325 -0.00000 0.00000 -0.00000 -0.00000 2.53325 R14 2.54466 0.00000 0.00000 -0.00000 -0.00000 2.54466 R15 2.20798 0.00000 0.00000 0.00000 0.00000 2.20798 R16 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R17 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R18 2.92690 0.00000 0.00000 -0.00000 -0.00000 2.92690 R19 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R20 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R21 2.95388 0.00000 0.00000 0.00000 0.00000 2.95388 R22 2.78758 0.00000 0.00000 0.00000 0.00000 2.78758 R23 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.62477 -0.00000 0.00000 -0.00000 -0.00000 2.62477 R26 2.04709 -0.00000 0.00000 -0.00000 -0.00000 2.04709 R27 2.64325 0.00000 0.00000 0.00000 0.00000 2.64325 R28 2.58855 0.00000 0.00000 0.00000 0.00000 2.58855 R29 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R30 2.57880 -0.00000 0.00000 0.00000 0.00000 2.57880 R31 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R32 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R33 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R34 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R35 2.76978 -0.00000 0.00000 -0.00000 -0.00000 2.76978 R36 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R37 2.65090 -0.00000 0.00000 -0.00000 -0.00000 2.65090 R38 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R39 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 R40 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R41 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R42 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R43 2.69381 0.00000 0.00000 -0.00000 -0.00000 2.69381 R44 2.61582 0.00000 0.00000 -0.00000 -0.00000 2.61582 R45 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R46 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 A1 1.54658 -0.00000 0.00000 -0.00000 -0.00000 1.54658 A2 1.88043 -0.00000 0.00000 -0.00000 -0.00000 1.88043 A3 1.78150 0.00000 0.00000 -0.00000 -0.00000 1.78150 A4 1.77201 0.00000 0.00000 0.00000 0.00000 1.77201 A5 1.91478 -0.00000 0.00000 -0.00000 -0.00000 1.91478 A6 2.09619 0.00000 0.00000 0.00000 0.00000 2.09619 A7 2.26182 0.00000 0.00000 0.00000 0.00000 2.26182 A8 1.95752 0.00000 0.00000 -0.00000 -0.00000 1.95752 A9 2.02574 -0.00000 0.00000 -0.00000 -0.00000 2.02574 A10 2.14493 0.00000 0.00000 0.00000 0.00000 2.14493 A11 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A12 1.93054 0.00000 0.00000 0.00000 0.00000 1.93054 A13 2.21714 -0.00000 0.00000 -0.00000 -0.00000 2.21714 A14 2.13551 -0.00000 0.00000 0.00000 0.00000 2.13551 A15 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A16 1.87905 0.00000 0.00000 0.00000 0.00000 1.87905 A17 1.91628 0.00000 0.00000 0.00000 0.00000 1.91628 A18 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A19 1.88119 -0.00000 0.00000 0.00000 0.00000 1.88119 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.81882 -0.00000 0.00000 -0.00000 -0.00000 1.81882 A22 1.93516 0.00000 0.00000 0.00000 0.00000 1.93516 A23 1.95328 -0.00000 0.00000 -0.00000 -0.00000 1.95328 A24 1.89718 -0.00000 0.00000 -0.00000 -0.00000 1.89718 A25 1.94929 0.00000 0.00000 -0.00000 -0.00000 1.94929 A26 1.90830 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0.00000 0.00000 0.00062 D100 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D101 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D102 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D103 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D104 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D105 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D106 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.808638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230125 5.346592 7.787062 2 9 0 0.044589 7.361123 1.091969 3 9 0 2.852944 10.172274 4.829952 4 8 0 2.580957 5.935968 5.060873 5 1 0 1.628477 5.775187 5.082713 6 7 0 4.896324 6.187615 1.610496 7 7 0 4.767670 8.224573 2.622661 8 7 0 4.642581 7.220200 3.533628 9 7 0 1.795039 7.723321 8.796797 10 7 0 0.017602 9.123947 16.059975 11 6 0 4.921359 7.543461 1.497109 12 6 0 4.707267 6.022594 2.904782 13 6 0 4.300501 7.522340 4.899370 14 6 0 2.785926 7.338369 5.166102 15 6 0 1.986104 8.102622 4.061763 16 6 0 1.302773 7.385206 3.078318 17 6 0 0.705274 8.066001 2.025348 18 6 0 0.725476 9.462665 1.951804 19 6 0 1.431293 10.122472 2.922801 20 6 0 2.069489 9.490727 3.950345 21 6 0 2.399730 7.853148 6.493450 22 6 0 2.121198 7.130932 7.639329 23 6 0 1.842913 5.500859 9.435787 24 6 0 1.649018 6.835199 9.798390 25 6 0 1.301698 7.304429 11.142818 26 6 0 1.168657 6.418323 12.221422 27 6 0 0.839107 6.880603 13.484089 28 6 0 0.634545 8.252540 13.695992 29 6 0 0.766894 9.146660 12.622442 30 6 0 1.096540 8.674452 11.363691 31 6 0 0.295512 8.732449 14.994758 32 1 0 5.066002 8.051127 0.553801 33 1 0 4.612812 5.085407 3.434461 34 1 0 1.287363 6.302047 3.074971 35 1 0 0.151277 9.963937 1.175817 36 1 0 2.333630 8.929781 6.607852 37 1 0 1.765726 4.623691 10.063685 38 1 0 1.326455 5.353360 12.077706 39 1 0 0.738135 6.190133 14.314769 40 1 0 0.608897 10.207250 12.788278 41 1 0 1.201790 9.356344 10.526692 42 1 0 4.592832 8.553537 5.092871 43 1 0 4.842501 6.852532 5.574062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325242 0.000000 3 F 5.693822 5.455451 0.000000 4 O 2.811148 4.921019 4.251304 0.000000 5 H 2.803422 4.577110 4.571388 0.966202 0.000000 6 N 6.779816 5.018498 5.515235 4.162854 4.785939 7 N 6.433735 5.039451 3.511674 3.995536 4.680372 8 N 5.236606 5.207983 3.687547 2.869150 3.684094 9 N 2.618721 7.909465 4.780418 4.215380 4.197308 10 N 9.359741 15.071479 11.629770 11.735171 11.589193 11 C 7.185575 4.896965 4.721954 4.556526 5.179423 12 C 5.516328 5.178660 4.936055 3.029427 3.779357 13 C 4.166425 5.712712 3.020330 2.345099 3.197791 14 C 3.338490 4.910601 2.854559 1.421201 1.946838 15 C 4.640377 3.624773 2.371705 2.458955 2.566553 16 C 5.214230 2.351423 3.638544 2.768496 2.591495 17 C 6.551160 1.343337 4.112746 4.155675 3.930345 18 C 7.297689 2.370528 3.648753 5.054375 4.920925 19 C 6.863541 3.591649 2.379243 4.839411 4.858291 20 C 5.649784 4.099482 1.360888 3.759147 3.909219 21 C 2.825777 5.913102 2.889805 2.400145 2.627343 22 C 1.793755 6.872643 4.204499 2.878846 2.935491 23 C 1.700596 8.735780 6.637469 4.458016 4.366978 24 C 2.568867 8.868628 6.104989 4.911334 4.833390 25 C 3.994521 10.129320 7.105152 6.363902 6.258614 26 C 4.683894 11.225735 8.459480 7.314418 7.182355 27 C 6.061702 12.426858 9.475480 8.653146 8.510474 28 C 6.775386 12.649272 9.338808 9.149880 9.017414 29 C 6.321586 11.690239 8.131813 8.412888 8.304015 30 C 5.015171 10.408637 6.929514 7.030527 6.938255 31 C 8.194976 13.972511 10.580020 10.570035 10.429326 32 H 8.226590 5.097089 5.261403 5.564445 6.124339 33 H 4.968959 5.615587 5.560643 2.738085 3.478331 34 H 4.899540 2.568740 4.528760 2.398167 2.103561 35 H 8.327667 2.606349 4.549188 6.100945 5.915368 36 H 3.773658 6.174574 2.230337 3.378939 3.574179 37 H 2.433365 9.536642 7.704595 5.235915 5.114183 38 H 4.384779 11.241028 8.836404 7.151863 7.014206 39 H 6.748967 13.292655 10.501982 9.439025 9.284167 40 H 7.160065 12.050831 8.268731 9.046859 8.947539 41 H 4.963986 9.712570 5.987061 6.593652 6.530211 42 H 4.808903 6.173782 2.390951 3.301565 4.062849 43 H 3.740285 6.585421 3.941158 2.493598 3.425207 6 7 8 9 10 6 N 0.000000 7 N 2.278208 0.000000 8 N 2.197511 1.361718 0.000000 9 N 7.976170 6.870789 6.005212 0.000000 10 N 15.530982 14.280526 13.487922 7.607548 0.000000 11 C 1.360809 1.324539 2.080775 7.943027 15.447389 12 C 1.318390 2.220800 1.354212 6.788916 14.306308 13 C 3.599054 2.427917 1.439986 4.637636 12.060989 14 C 4.291894 3.343914 2.475097 3.783119 11.381053 15 C 4.259735 3.134166 2.848590 4.754043 12.201443 16 C 4.062307 3.594117 3.374738 5.749578 13.160483 17 C 4.611435 4.109135 4.300311 6.867135 14.091235 18 C 5.313983 4.280450 4.782732 7.143054 14.129979 19 C 5.404784 3.850132 4.371346 6.355476 13.250695 20 C 4.937251 3.262832 3.456841 5.165960 12.287714 21 C 5.731512 4.552813 3.767167 2.384935 9.940214 22 C 6.703582 5.776403 4.818934 1.340536 8.905307 23 C 8.427938 7.898830 6.754980 2.312993 7.767779 24 C 8.832099 7.946537 6.953912 1.346578 6.863478 25 C 10.248599 9.244063 8.310738 2.433654 5.397960 26 C 11.249021 10.409210 9.390895 3.717987 4.835268 27 C 12.566760 11.628004 10.658021 4.857436 3.513211 28 C 12.980211 11.819567 10.972862 5.062502 2.593913 29 C 12.127287 10.809813 10.066714 4.209339 3.518322 30 C 10.758603 9.491322 8.717749 2.825154 4.839549 31 C 14.379921 13.165368 12.350765 6.456132 1.168414 32 H 2.148971 2.097443 3.122355 8.874325 16.342543 33 H 2.149904 3.246130 2.137302 6.607049 14.029589 34 H 3.896458 4.001654 3.508684 5.917521 13.348623 35 H 6.079887 5.140995 5.767077 8.111822 14.908441 36 H 6.249835 4.722670 4.207704 2.556777 9.733670 37 H 9.148929 8.794707 7.593405 3.348667 7.698294 38 H 11.090646 10.463446 9.353237 4.074389 5.638163 39 H 13.367465 12.533216 11.512547 5.823721 3.488864 40 H 12.628630 11.160921 10.528134 4.848583 3.496738 41 H 10.158198 8.744719 8.081157 2.451784 5.663350 42 H 4.220975 2.498143 2.052194 4.715504 11.896868 43 H 4.019311 3.255589 2.082910 4.520102 11.764070 11 12 13 14 15 11 C 0.000000 12 C 2.083366 0.000000 13 C 3.458510 2.528453 0.000000 14 C 4.250136 3.245980 1.548848 0.000000 15 C 3.937745 3.615225 2.528783 1.563126 0.000000 16 C 3.952143 3.671159 3.510187 2.561402 1.395991 17 C 4.281058 4.578740 4.634784 3.837043 2.406003 18 C 4.636327 5.347608 5.023326 4.369188 2.809062 19 C 4.567763 5.247984 4.347398 3.823436 2.384291 20 C 4.235963 4.480963 3.122917 2.573712 1.395064 21 C 5.605172 4.642649 2.502690 1.475126 2.479199 22 C 6.762984 5.507459 3.522774 2.569386 3.709638 23 C 8.756236 7.150577 5.541227 4.742987 5.972421 24 C 8.951041 7.585186 5.612747 4.796231 5.884631 25 C 10.305280 9.005900 6.929715 6.158345 7.158692 26 C 11.417513 9.973873 8.039884 7.296546 8.371686 27 C 12.680373 11.296928 9.278495 8.555031 9.570223 28 C 12.949607 11.747763 9.557875 8.844386 9.729725 29 C 11.983441 10.941628 8.647001 7.933688 8.709863 30 C 10.642266 9.571982 7.306174 6.561193 7.378108 31 C 14.317776 13.151974 10.927999 10.234652 11.080847 32 H 1.080961 3.125820 4.444050 5.194237 4.668428 33 H 3.144926 1.080648 2.860444 3.378155 4.049283 34 H 4.151709 3.435521 3.727808 2.773533 2.168887 35 H 5.358695 6.267420 6.086238 5.455030 3.893554 36 H 5.893888 5.272439 2.961145 2.194494 2.699543 37 H 9.584848 7.865080 6.441848 5.691801 6.940793 38 H 11.387225 9.798994 8.067089 7.337614 8.499936 39 H 13.550767 12.081800 10.154554 9.445105 10.504246 40 H 12.376736 11.488754 9.114359 8.430154 9.081752 41 H 9.932528 9.027501 6.680743 5.942864 6.631914 42 H 3.749358 3.347611 1.089159 2.178740 2.839285 43 H 4.135837 2.798595 1.094356 2.152201 3.465368 16 17 18 19 20 16 C 0.000000 17 C 1.388968 0.000000 18 C 2.432723 1.398745 0.000000 19 C 2.744691 2.358305 1.369802 0.000000 20 C 2.404476 2.756182 2.408594 1.364640 0.000000 21 C 3.617376 4.783348 5.101002 4.340189 3.042714 22 C 4.640830 5.864809 6.303409 5.627693 4.379488 23 C 6.652814 7.923937 8.541346 7.996733 6.786786 24 C 6.751427 7.926267 8.326189 7.624127 6.436479 25 C 8.064905 9.168641 9.458582 8.690619 7.556525 26 C 9.195064 10.338737 10.720517 10.012695 8.869153 27 C 10.428312 11.520669 11.818357 11.063508 9.960867 28 C 10.673978 11.672349 11.806720 10.963261 9.928233 29 C 9.720092 10.652231 10.675397 9.771217 8.776127 30 C 8.387616 9.366320 9.452121 8.570732 7.521345 31 C 12.034583 12.992985 13.070453 12.204685 11.211648 32 H 4.580233 4.602350 4.773575 4.807676 4.752689 33 H 4.046267 5.112572 6.039043 5.979623 5.112874 34 H 1.083274 2.133558 3.400990 3.826163 3.397894 35 H 3.405188 2.151924 1.087719 2.171526 3.406093 36 H 3.988231 4.939332 4.954685 3.976974 2.728877 37 H 7.525666 8.808457 9.502653 9.018907 7.820054 38 H 9.225938 10.430445 10.944471 10.323164 9.150076 39 H 11.313923 12.431807 12.788767 12.071483 10.958454 40 H 10.135518 10.974283 10.862650 9.900059 8.986422 41 H 7.705444 8.613034 8.588765 7.645835 6.634704 42 H 4.030870 4.975992 5.064510 4.143198 2.924201 43 H 4.363732 5.584131 6.073173 5.418305 4.157659 21 22 23 24 25 21 C 0.000000 22 C 1.382829 0.000000 23 C 3.807973 2.441688 0.000000 24 C 3.538703 2.229788 1.396259 0.000000 25 C 4.808679 3.602238 2.541601 1.465706 0.000000 26 C 6.031909 4.733996 3.009339 2.505117 1.402238 27 C 7.228445 5.988960 4.393184 3.773909 2.423874 28 C 7.426439 6.336505 5.213564 4.269579 2.804051 29 C 6.473320 5.543348 4.960287 3.754499 2.422626 30 C 5.108042 4.159717 3.787556 2.477550 1.402797 31 C 8.801883 7.745987 6.613606 5.695066 4.229550 32 H 6.513650 7.728088 9.786820 9.930594 11.262985 33 H 4.681404 5.298418 6.622753 7.235016 8.677921 34 H 3.915262 4.713353 6.435101 6.754215 8.129892 35 H 6.147210 7.326902 9.539801 9.294138 10.379671 36 H 1.084710 2.084450 4.471636 3.877565 4.926721 37 H 4.855711 3.505727 1.081498 2.230419 2.926809 38 H 6.211664 4.846706 2.695963 2.737731 2.163630 39 H 8.166979 6.881821 5.049763 4.652257 3.408890 40 H 6.955123 6.185665 5.908647 4.625149 3.407914 41 H 4.467852 3.759605 4.057817 2.662069 2.144749 42 H 2.694785 3.823249 5.978446 5.810391 6.999550 43 H 2.795288 3.427583 5.073211 5.295620 6.614571 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413294 1.403196 0.000000 29 C 2.786764 2.425421 1.403380 0.000000 30 C 2.414752 2.789311 2.414762 1.384233 0.000000 31 C 3.716041 2.450909 1.425500 2.453906 3.718825 32 H 12.409220 13.653905 13.870673 12.858251 11.532515 33 H 9.531503 10.883869 11.452352 10.756573 9.387125 34 H 9.147960 10.434817 10.818349 9.975817 8.623665 35 H 11.645249 12.707227 12.645837 11.492265 10.312569 36 H 6.259134 7.329077 7.320333 6.219083 4.920731 37 H 2.869324 4.201361 5.257544 5.291706 4.306564 38 H 1.086140 2.132579 3.391583 3.872850 3.404751 39 H 2.149308 1.084884 2.155722 3.406736 3.874166 40 H 3.871773 3.406425 2.155341 1.085042 2.148653 41 H 3.391928 3.873891 3.403617 2.150644 1.084722 42 H 8.191481 9.343538 9.474826 8.466643 7.180659 43 H 7.607435 8.865466 9.253792 8.458916 7.132421 31 32 33 34 35 31 C 0.000000 32 H 15.223765 0.000000 33 H 12.867808 4.159216 0.000000 34 H 12.205407 4.867618 3.559222 0.000000 35 H 13.874455 5.310392 6.986188 4.278658 0.000000 36 H 8.633254 6.699957 5.481267 4.525584 5.944673 37 H 6.584748 10.633769 7.229502 7.203321 10.493754 38 H 4.581515 12.412193 9.250818 9.052666 11.894942 39 H 2.668646 14.545033 11.602356 11.253766 13.682765 40 H 2.672415 13.198374 11.391159 10.490913 11.624021 41 H 4.601543 10.774706 8.954090 8.053832 9.429295 42 H 10.795663 4.591237 3.844301 4.479650 6.087688 43 H 10.628204 5.166198 2.784489 4.380353 7.143736 36 37 38 39 40 36 H 0.000000 37 H 5.550470 0.000000 38 H 6.612450 2.186700 0.000000 39 H 8.333538 4.645579 2.459830 0.000000 40 H 6.542499 6.319636 4.957827 4.299315 0.000000 41 H 4.101259 4.788571 4.294772 4.958770 2.488038 42 H 2.746037 6.938676 8.348549 10.270725 8.821893 43 H 3.417326 5.881411 7.543705 9.679079 9.012350 41 42 43 41 H 0.000000 42 H 6.455237 0.000000 43 H 6.637198 1.785300 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): 0.3466193 0.0570329 0.0542723 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 2810.7529417064 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7495035194 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.000014 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1754.59598540 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0064 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 0.000002649 0.000000298 0.000000896 2 9 0.000000862 -0.000004637 -0.000000062 3 9 -0.000002973 -0.000000054 -0.000001053 4 8 0.000002227 -0.000000119 0.000000595 5 1 0.000002245 -0.000001354 0.000000674 6 7 0.000001871 0.000001253 0.000000755 7 7 -0.000000257 0.000001538 -0.000000114 8 7 0.000000524 0.000001371 0.000000466 9 7 -0.000000263 0.000000306 -0.000000201 10 7 -0.000002634 0.000000966 -0.000000751 11 6 0.000000709 0.000001192 0.000000288 12 6 0.000002518 0.000001566 0.000000914 13 6 0.000000393 0.000001728 0.000000105 14 6 0.000000560 0.000000011 0.000000321 15 6 -0.000000707 -0.000001496 -0.000000644 16 6 0.000000651 -0.000002484 -0.000000094 17 6 -0.000000106 -0.000003593 -0.000000281 18 6 -0.000001735 -0.000003547 -0.000000835 19 6 -0.000002682 -0.000002686 -0.000001043 20 6 -0.000001681 -0.000000822 -0.000000470 21 6 -0.000000344 0.000000103 -0.000000137 22 6 0.000000366 0.000000365 0.000000334 23 6 0.000002152 0.000000685 0.000000732 24 6 0.000000658 0.000000274 0.000000330 25 6 -0.000000068 0.000000681 0.000000049 26 6 0.000000882 0.000000864 0.000000366 27 6 0.000000230 0.000000957 0.000000135 28 6 -0.000001362 0.000000762 -0.000000460 29 6 -0.000002383 0.000000524 -0.000000686 30 6 -0.000001714 0.000000403 -0.000000519 31 6 -0.000002198 0.000000920 -0.000000637 32 1 0.000000042 0.000001010 0.000000066 33 1 0.000003296 0.000001543 0.000001221 34 1 0.000001893 -0.000002472 0.000000543 35 1 -0.000002255 -0.000004595 -0.000001099 36 1 -0.000001569 0.000000154 -0.000000499 37 1 0.000003193 0.000000729 0.000001130 38 1 0.000002171 0.000000970 0.000000756 39 1 0.000000953 0.000001144 0.000000440 40 1 -0.000003649 0.000000448 -0.000001130 41 1 -0.000002417 0.000000262 -0.000000805 42 1 -0.000001012 0.000002229 -0.000000147 43 1 0.000000964 0.000002601 0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004637 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000054 Search for a local minimum. Step number 23 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= 4.09D-12 DEPred=-2.81D-12 R=-1.46D+00 Trust test=-1.46D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00129 0.00316 0.00658 0.00815 0.01054 Eigenvalues --- 0.01285 0.01529 0.01562 0.01712 0.01799 Eigenvalues --- 0.01827 0.01916 0.01999 0.02041 0.02046 Eigenvalues --- 0.02120 0.02127 0.02148 0.02169 0.02171 Eigenvalues --- 0.02173 0.02205 0.02213 0.02226 0.02245 Eigenvalues --- 0.02273 0.02281 0.02320 0.02443 0.02455 Eigenvalues --- 0.02482 0.02936 0.03876 0.04522 0.05067 Eigenvalues --- 0.05331 0.06300 0.06639 0.06698 0.07658 Eigenvalues --- 0.07968 0.08504 0.09377 0.12923 0.14579 Eigenvalues --- 0.15742 0.15927 0.15989 0.16000 0.16001 Eigenvalues --- 0.16004 0.16013 0.16032 0.16178 0.16877 Eigenvalues --- 0.17663 0.18859 0.21462 0.22047 0.22713 Eigenvalues --- 0.22947 0.22981 0.23534 0.23669 0.23873 Eigenvalues --- 0.24261 0.24650 0.24900 0.24991 0.25042 Eigenvalues --- 0.25091 0.25266 0.25456 0.26144 0.26432 Eigenvalues --- 0.27575 0.28712 0.31002 0.32907 0.34138 Eigenvalues --- 0.34761 0.34871 0.34968 0.35033 0.35062 Eigenvalues --- 0.35147 0.35180 0.35416 0.35646 0.35716 Eigenvalues --- 0.35742 0.36334 0.36989 0.37883 0.39850 Eigenvalues --- 0.40619 0.41409 0.41570 0.41852 0.42291 Eigenvalues --- 0.44498 0.44660 0.45132 0.45178 0.45547 Eigenvalues --- 0.46281 0.46523 0.46709 0.47542 0.48371 Eigenvalues --- 0.49918 0.51383 0.51397 0.52481 0.53160 Eigenvalues --- 0.53250 0.54741 0.55477 0.56543 0.56999 Eigenvalues --- 0.57937 0.64576 1.22482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.38748088D-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= 1.29413945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000936 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 3.38971 0.00000 0.00000 0.00000 0.00000 3.38971 R2 3.21366 0.00000 0.00000 0.00000 0.00000 3.21366 R3 2.53854 -0.00000 0.00000 -0.00000 -0.00000 2.53854 R4 2.57171 -0.00000 0.00000 -0.00000 -0.00000 2.57171 R5 1.82586 0.00000 0.00000 -0.00000 -0.00000 1.82586 R6 2.68568 -0.00000 0.00000 0.00000 0.00000 2.68568 R7 2.57156 -0.00000 0.00000 -0.00000 -0.00000 2.57156 R8 2.49140 0.00000 0.00000 0.00000 0.00000 2.49140 R9 2.57327 0.00000 0.00000 0.00000 0.00000 2.57327 R10 2.50302 -0.00000 0.00000 0.00000 0.00000 2.50302 R11 2.55909 -0.00000 0.00000 -0.00000 -0.00000 2.55909 R12 2.72118 -0.00000 0.00000 0.00000 0.00000 2.72118 R13 2.53325 -0.00000 0.00000 -0.00000 -0.00000 2.53325 R14 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R15 2.20798 0.00000 0.00000 0.00000 0.00000 2.20798 R16 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R17 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.92690 0.00000 0.00000 0.00000 0.00000 2.92690 R19 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R20 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R21 2.95388 0.00000 0.00000 0.00000 0.00000 2.95388 R22 2.78758 0.00000 0.00000 0.00000 0.00000 2.78758 R23 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.62477 -0.00000 0.00000 -0.00000 -0.00000 2.62477 R26 2.04709 -0.00000 0.00000 -0.00000 -0.00000 2.04709 R27 2.64325 -0.00000 0.00000 -0.00000 -0.00000 2.64325 R28 2.58855 -0.00000 0.00000 -0.00000 -0.00000 2.58855 R29 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 R30 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R31 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R32 2.04980 0.00000 0.00000 0.00000 0.00000 2.04981 R33 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R34 2.04374 0.00000 0.00000 -0.00000 -0.00000 2.04373 R35 2.76978 0.00000 0.00000 -0.00000 -0.00000 2.76978 R36 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R37 2.65090 -0.00000 0.00000 -0.00000 -0.00000 2.65090 R38 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R39 2.05251 0.00000 0.00000 -0.00000 -0.00000 2.05251 R40 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R41 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.65200 -0.00000 0.00000 0.00000 0.00000 2.65200 R43 2.69381 0.00000 0.00000 0.00000 0.00000 2.69381 R44 2.61582 0.00000 0.00000 0.00000 0.00000 2.61582 R45 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R46 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 A1 1.54658 0.00000 0.00000 0.00000 0.00000 1.54658 A2 1.88043 0.00000 0.00000 0.00000 0.00000 1.88043 A3 1.78150 0.00000 0.00000 0.00000 0.00000 1.78150 A4 1.77201 0.00000 0.00000 0.00000 0.00000 1.77201 A5 1.91478 -0.00000 0.00000 -0.00000 -0.00000 1.91478 A6 2.09619 -0.00000 0.00000 0.00000 0.00000 2.09619 A7 2.26182 0.00000 0.00000 0.00000 0.00000 2.26182 A8 1.95752 0.00000 0.00000 0.00000 0.00000 1.95752 A9 2.02574 -0.00000 0.00000 -0.00000 -0.00000 2.02574 A10 2.14493 0.00000 0.00000 0.00000 0.00000 2.14493 A11 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A12 1.93054 -0.00000 0.00000 0.00000 0.00000 1.93054 A13 2.21714 0.00000 0.00000 -0.00000 -0.00000 2.21714 A14 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A15 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A16 1.87905 -0.00000 0.00000 0.00000 0.00000 1.87905 A17 1.91628 0.00000 0.00000 0.00000 0.00000 1.91628 A18 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A19 1.88119 -0.00000 0.00000 0.00000 0.00000 1.88119 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.81882 -0.00000 0.00000 -0.00000 -0.00000 1.81882 A22 1.93516 -0.00000 0.00000 -0.00000 -0.00000 1.93516 A23 1.95328 0.00000 0.00000 0.00000 0.00000 1.95328 A24 1.89718 -0.00000 0.00000 -0.00000 -0.00000 1.89718 A25 1.94929 0.00000 0.00000 -0.00000 -0.00000 1.94929 A26 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A27 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A28 2.10869 -0.00000 0.00000 -0.00000 -0.00000 2.10869 A29 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A30 2.08603 -0.00000 0.00000 -0.00000 -0.00000 2.08603 A31 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A32 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A33 2.07273 0.00000 0.00000 0.00000 0.00000 2.07273 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A36 2.03883 -0.00000 0.00000 -0.00000 -0.00000 2.03883 A37 2.08294 -0.00000 0.00000 0.00000 0.00000 2.08294 A38 2.16004 0.00000 0.00000 0.00000 0.00000 2.16004 A39 2.15525 0.00000 0.00000 0.00000 0.00000 2.15525 A40 2.07271 0.00000 0.00000 0.00000 0.00000 2.07271 A41 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A42 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A43 2.23459 0.00000 0.00000 0.00000 0.00000 2.23459 A44 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A45 2.00283 -0.00000 0.00000 -0.00000 -0.00000 2.00283 A46 1.96411 -0.00000 0.00000 -0.00000 -0.00000 1.96411 A47 2.18407 0.00000 0.00000 0.00000 0.00000 2.18407 A48 2.13376 0.00000 0.00000 0.00000 0.00000 2.13376 A49 1.94990 0.00000 0.00000 0.00000 0.00000 1.94990 A50 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A51 2.23244 -0.00000 0.00000 -0.00000 -0.00000 2.23244 A52 2.00652 -0.00000 0.00000 0.00000 0.00000 2.00652 A53 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A54 2.18592 0.00000 0.00000 0.00000 0.00000 2.18592 A55 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A56 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A57 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A58 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A60 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A61 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A64 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A65 2.09604 -0.00000 0.00000 -0.00000 -0.00000 2.09604 A66 2.10006 -0.00000 0.00000 0.00000 0.00000 2.10006 A67 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A68 2.08531 -0.00000 0.00000 0.00000 0.00000 2.08531 A69 2.10262 0.00000 0.00000 0.00000 0.00000 2.10262 A70 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A71 2.06947 -0.00000 0.00000 0.00000 0.00000 2.06947 A72 2.10637 0.00000 0.00000 -0.00000 -0.00000 2.10637 A73 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 A74 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D1 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01229 D2 3.07650 0.00000 0.00000 -0.00000 -0.00000 3.07650 D3 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D4 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D5 -2.99092 0.00000 0.00000 -0.00000 -0.00000 -2.99093 D6 -0.95274 -0.00000 0.00000 -0.00000 -0.00000 -0.95274 D7 1.18308 -0.00000 0.00000 -0.00000 -0.00000 1.18307 D8 0.00458 -0.00000 0.00000 -0.00000 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-3.07279 -0.00000 0.00000 0.00000 0.00000 -3.07279 D28 -0.01532 -0.00000 0.00000 -0.00000 -0.00000 -0.01532 D29 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D30 1.19072 -0.00000 0.00000 -0.00000 -0.00000 1.19072 D31 -0.87369 0.00000 0.00000 -0.00000 -0.00000 -0.87369 D32 -2.98062 0.00000 0.00000 -0.00000 -0.00000 -2.98062 D33 -3.00460 -0.00000 0.00000 -0.00000 -0.00000 -3.00460 D34 1.21418 0.00000 0.00000 -0.00000 -0.00000 1.21418 D35 -0.89275 0.00000 0.00000 -0.00000 -0.00000 -0.89275 D36 -0.91639 -0.00000 0.00000 -0.00000 -0.00000 -0.91639 D37 -2.98079 0.00000 0.00000 -0.00000 -0.00000 -2.98079 D38 1.19545 0.00000 0.00000 -0.00000 -0.00000 1.19545 D39 -0.09795 0.00000 0.00000 0.00000 0.00000 -0.09795 D40 -3.10906 0.00000 0.00000 0.00000 0.00000 -3.10906 D41 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 D42 -1.11967 -0.00000 0.00000 -0.00000 -0.00000 -1.11967 D43 -2.25973 0.00000 0.00000 -0.00000 -0.00000 -2.25973 D44 1.01236 0.00000 0.00000 -0.00000 -0.00000 1.01236 D45 0.22080 0.00000 0.00000 0.00000 0.00000 0.22080 D46 -2.93651 0.00000 0.00000 0.00000 0.00000 -2.93651 D47 -1.81088 0.00000 0.00000 0.00000 0.00000 -1.81088 D48 1.31499 0.00000 0.00000 0.00000 0.00000 1.31499 D49 2.37187 0.00000 0.00000 0.00000 0.00000 2.37187 D50 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78544 D51 -3.03065 0.00000 0.00000 0.00000 0.00000 -3.03065 D52 0.03131 0.00000 0.00000 0.00000 0.00000 0.03131 D53 -0.01714 -0.00000 0.00000 0.00000 0.00000 -0.01714 D54 3.04482 0.00000 0.00000 0.00000 0.00000 3.04482 D55 -0.00978 -0.00000 0.00000 -0.00000 -0.00000 -0.00978 D56 3.06604 -0.00000 0.00000 -0.00000 -0.00000 3.06604 D57 -3.02194 0.00000 0.00000 -0.00000 -0.00000 -3.02194 D58 0.05387 0.00000 0.00000 -0.00000 -0.00000 0.05387 D59 -3.13448 0.00000 0.00000 0.00000 0.00000 -3.13448 D60 -0.04462 0.00000 0.00000 0.00000 0.00000 -0.04462 D61 0.08456 -0.00000 0.00000 -0.00000 -0.00000 0.08456 D62 -3.10877 -0.00000 0.00000 -0.00000 -0.00000 -3.10877 D63 -3.12655 0.00000 0.00000 -0.00000 -0.00000 -3.12655 D64 0.06923 -0.00000 0.00000 -0.00000 -0.00000 0.06923 D65 0.06723 -0.00000 0.00000 -0.00000 -0.00000 0.06723 D66 -3.02018 -0.00000 0.00000 -0.00000 -0.00000 -3.02018 D67 -0.02960 0.00000 0.00000 0.00000 0.00000 -0.02960 D68 3.05518 0.00000 0.00000 0.00000 0.00000 3.05518 D69 3.04337 -0.00000 0.00000 0.00000 0.00000 3.04337 D70 -0.03051 -0.00000 0.00000 -0.00000 -0.00000 -0.03051 D71 0.04292 0.00000 0.00000 -0.00000 -0.00000 0.04292 D72 3.12684 -0.00000 0.00000 -0.00000 -0.00000 3.12683 D73 -3.08328 0.00000 0.00000 0.00000 0.00000 -3.08328 D74 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D75 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D76 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D77 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D78 0.00677 -0.00000 0.00000 0.00000 0.00000 0.00677 D79 -3.11666 0.00000 0.00000 0.00001 0.00001 -3.11665 D80 0.02413 0.00000 0.00000 0.00001 0.00001 0.02414 D81 0.03327 0.00000 0.00000 0.00001 0.00001 0.03328 D82 -3.10913 0.00000 0.00000 0.00001 0.00001 -3.10912 D83 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D84 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D85 0.00150 0.00000 0.00000 0.00000 0.00000 0.00151 D86 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13703 D87 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D88 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D89 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D90 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D92 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D93 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D94 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D95 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D100 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D101 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D102 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D103 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D104 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D105 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D106 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.641466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.346592 7.787062 2 9 0 0.044593 7.361131 1.091962 3 9 0 2.852945 10.172274 4.829954 4 8 0 2.580949 5.935968 5.060870 5 1 0 1.628469 5.775188 5.082711 6 7 0 4.896322 6.187612 1.610498 7 7 0 4.767675 8.224570 2.622665 8 7 0 4.642579 7.220196 3.533630 9 7 0 1.795036 7.723320 8.796797 10 7 0 0.017605 9.123946 16.059976 11 6 0 4.921363 7.543458 1.497112 12 6 0 4.707266 6.022591 2.904784 13 6 0 4.300497 7.522336 4.899372 14 6 0 2.785921 7.338368 5.166101 15 6 0 1.986103 8.102624 4.061761 16 6 0 1.302772 7.385210 3.078314 17 6 0 0.705278 8.066006 2.025344 18 6 0 0.725483 9.462671 1.951800 19 6 0 1.431299 10.122476 2.922799 20 6 0 2.069491 9.490729 3.950344 21 6 0 2.399724 7.853147 6.493449 22 6 0 2.121194 7.130931 7.639329 23 6 0 1.842912 5.500858 9.435788 24 6 0 1.649017 6.835198 9.798391 25 6 0 1.301698 7.304429 11.142819 26 6 0 1.168673 6.418324 12.221426 27 6 0 0.839124 6.880604 13.484093 28 6 0 0.634547 8.252540 13.695993 29 6 0 0.766880 9.146658 12.622439 30 6 0 1.096526 8.674451 11.363688 31 6 0 0.295515 8.732450 14.994759 32 1 0 5.066009 8.051125 0.553804 33 1 0 4.612807 5.085404 3.434461 34 1 0 1.287359 6.302051 3.074967 35 1 0 0.151288 9.963945 1.175812 36 1 0 2.333624 8.929780 6.607851 37 1 0 1.765724 4.623690 10.063686 38 1 0 1.326484 5.353363 12.077713 39 1 0 0.738164 6.190136 14.314777 40 1 0 0.608872 10.207247 12.788273 41 1 0 1.201764 9.356341 10.526687 42 1 0 4.592830 8.553533 5.092874 43 1 0 4.842494 6.852527 5.574064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325249 0.000000 3 F 5.693822 5.455451 0.000000 4 O 2.811151 4.921018 4.251305 0.000000 5 H 2.803426 4.577112 4.571388 0.966201 0.000000 6 N 6.779815 5.018495 5.515235 4.162853 4.785940 7 N 6.433734 5.039452 3.511676 3.995537 4.680375 8 N 5.236604 5.207982 3.687548 2.869150 3.684095 9 N 2.618722 7.909470 4.780417 4.215381 4.197308 10 N 9.359741 15.071486 11.629769 11.735173 11.589194 11 C 7.185574 4.896966 4.721956 4.556527 5.179426 12 C 5.516326 5.178661 4.936057 3.029428 3.779360 13 C 4.166422 5.712711 3.020330 2.345099 3.197792 14 C 3.338491 4.910601 2.854560 1.421201 1.946838 15 C 4.640381 3.624773 2.371706 2.458955 2.566554 16 C 5.214236 2.351422 3.638544 2.768496 2.591497 17 C 6.551166 1.343337 4.112746 4.155674 3.930347 18 C 7.297694 2.370528 3.648754 5.054375 4.920927 19 C 6.863545 3.591649 2.379243 4.839410 4.858293 20 C 5.649786 4.099482 1.360888 3.759146 3.909220 21 C 2.825778 5.913103 2.889805 2.400146 2.627342 22 C 1.793755 6.872647 4.204499 2.878847 2.935491 23 C 1.700596 8.735788 6.637469 4.458018 4.366980 24 C 2.568867 8.868635 6.104988 4.911335 4.833392 25 C 3.994521 10.129326 7.105150 6.363904 6.258615 26 C 4.683894 11.225747 8.459478 7.314421 7.182359 27 C 6.061702 12.426870 9.475478 8.653149 8.510478 28 C 6.775386 12.649278 9.338806 9.149881 9.017415 29 C 6.321586 11.690240 8.131813 8.412889 8.304014 30 C 5.015171 10.408637 6.929514 7.030528 6.938253 31 C 8.194976 13.972517 10.580019 10.570037 10.429327 32 H 8.226590 5.097090 5.261405 5.564446 6.124342 33 H 4.968958 5.615587 5.560644 2.738085 3.478333 34 H 4.899545 2.568741 4.528760 2.398166 2.103563 35 H 8.327673 2.606349 4.549188 6.100945 5.915371 36 H 3.773658 6.174573 2.230336 3.378939 3.574178 37 H 2.433365 9.536650 7.704594 5.235917 5.114185 38 H 4.384779 11.241045 8.836401 7.151866 7.014212 39 H 6.748967 13.292670 10.501979 9.439027 9.284172 40 H 7.160065 12.050828 8.268731 9.046859 8.947536 41 H 4.963985 9.712566 5.987062 6.593652 6.530207 42 H 4.808900 6.173781 2.390952 3.301565 4.062849 43 H 3.740280 6.585421 3.941158 2.493599 3.425207 6 7 8 9 10 6 N 0.000000 7 N 2.278208 0.000000 8 N 2.197511 1.361718 0.000000 9 N 7.976169 6.870789 6.005211 0.000000 10 N 15.530981 14.280525 13.487920 7.607548 0.000000 11 C 1.360809 1.324539 2.080776 7.943027 15.447389 12 C 1.318390 2.220800 1.354212 6.788916 14.306307 13 C 3.599054 2.427918 1.439986 4.637635 12.060987 14 C 4.291893 3.343916 2.475097 3.783120 11.381053 15 C 4.259734 3.134168 2.848590 4.754045 12.201445 16 C 4.062305 3.594119 3.374737 5.749582 13.160487 17 C 4.611433 4.109137 4.300310 6.867138 14.091240 18 C 5.313981 4.280452 4.782732 7.143058 14.129985 19 C 5.404782 3.850134 4.371346 6.355478 13.250699 20 C 4.937250 3.262834 3.456841 5.165962 12.287715 21 C 5.731511 4.552814 3.767168 2.384935 9.940215 22 C 6.703581 5.776403 4.818933 1.340536 8.905307 23 C 8.427936 7.898828 6.754977 2.312993 7.767779 24 C 8.832098 7.946536 6.953910 1.346578 6.863478 25 C 10.248597 9.244062 8.310736 2.433654 5.397960 26 C 11.249017 10.409205 9.390890 3.717987 4.835268 27 C 12.566757 11.628000 10.658016 4.857436 3.513211 28 C 12.980210 11.819565 10.972860 5.062502 2.593913 29 C 12.127287 10.809815 10.066715 4.209339 3.518322 30 C 10.758603 9.491324 8.717750 2.825154 4.839549 31 C 14.379920 13.165367 12.350763 6.456132 1.168414 32 H 2.148971 2.097444 3.122355 8.874326 16.342543 33 H 2.149904 3.246130 2.137302 6.607048 14.029588 34 H 3.896457 4.001657 3.508684 5.917523 13.348627 35 H 6.079884 5.140996 5.767076 8.111826 14.908448 36 H 6.249835 4.722672 4.207705 2.556777 9.733670 37 H 9.148928 8.794705 7.593402 3.348667 7.698294 38 H 11.090640 10.463439 9.353229 4.074388 5.638163 39 H 13.367460 12.533210 11.512541 5.823721 3.488864 40 H 12.628632 11.160925 10.528137 4.848583 3.496739 41 H 10.158200 8.744724 8.081161 2.451784 5.663350 42 H 4.220975 2.498143 2.052194 4.715502 11.896865 43 H 4.019312 3.255589 2.082910 4.520099 11.764067 11 12 13 14 15 11 C 0.000000 12 C 2.083366 0.000000 13 C 3.458511 2.528453 0.000000 14 C 4.250136 3.245981 1.548848 0.000000 15 C 3.937746 3.615226 2.528783 1.563126 0.000000 16 C 3.952144 3.671160 3.510186 2.561402 1.395991 17 C 4.281058 4.578741 4.634783 3.837042 2.406003 18 C 4.636327 5.347609 5.023326 4.369188 2.809061 19 C 4.567764 5.247984 4.347397 3.823436 2.384291 20 C 4.235964 4.480963 3.122917 2.573712 1.395064 21 C 5.605173 4.642650 2.502690 1.475126 2.479199 22 C 6.762985 5.507459 3.522773 2.569387 3.709640 23 C 8.756235 7.150576 5.541224 4.742987 5.972425 24 C 8.951040 7.585185 5.612744 4.796232 5.884634 25 C 10.305279 9.005899 6.929712 6.158346 7.158695 26 C 11.417510 9.973869 8.039878 7.296546 8.371690 27 C 12.680370 11.296924 9.278490 8.555031 9.570227 28 C 12.949606 11.747761 9.557873 8.844386 9.729728 29 C 11.983443 10.941630 8.647002 7.933689 8.709864 30 C 10.642268 9.571983 7.306175 6.561193 7.378108 31 C 14.317775 13.151973 10.927997 10.234652 11.080850 32 H 1.080961 3.125820 4.444050 5.194238 4.668429 33 H 3.144926 1.080648 2.860444 3.378156 4.049283 34 H 4.151711 3.435523 3.727807 2.773532 2.168886 35 H 5.358695 6.267420 6.086237 5.455030 3.893554 36 H 5.893890 5.272440 2.961146 2.194495 2.699543 37 H 9.584847 7.865079 6.441845 5.691802 6.940796 38 H 11.387220 9.798988 8.067079 7.337613 8.499942 39 H 13.550763 12.081795 10.154547 9.445105 10.504251 40 H 12.376739 11.488756 9.114362 8.430155 9.081752 41 H 9.932532 9.027504 6.680748 5.942865 6.631912 42 H 3.749358 3.347611 1.089159 2.178740 2.839285 43 H 4.135837 2.798595 1.094356 2.152201 3.465368 16 17 18 19 20 16 C 0.000000 17 C 1.388967 0.000000 18 C 2.432723 1.398745 0.000000 19 C 2.744691 2.358304 1.369802 0.000000 20 C 2.404476 2.756183 2.408594 1.364640 0.000000 21 C 3.617377 4.783349 5.101003 4.340189 3.042714 22 C 4.640833 5.864812 6.303412 5.627695 4.379489 23 C 6.652819 7.923944 8.541351 7.996737 6.786788 24 C 6.751432 7.926273 8.326195 7.624130 6.436481 25 C 8.064910 9.168646 9.458587 8.690622 7.556527 26 C 9.195072 10.338747 10.720526 10.012701 8.869156 27 C 10.428319 11.520679 11.818366 11.063514 9.960870 28 C 10.673982 11.672354 11.806725 10.963265 9.928234 29 C 9.720093 10.652232 10.675398 9.771218 8.776127 30 C 8.387616 9.366321 9.452122 8.570733 7.521346 31 C 12.034587 12.992990 13.070459 12.204688 11.211649 32 H 4.580234 4.602350 4.773575 4.807676 4.752690 33 H 4.046267 5.112572 6.039043 5.979623 5.112874 34 H 1.083274 2.133558 3.400990 3.826163 3.397894 35 H 3.405188 2.151925 1.087719 2.171526 3.406093 36 H 3.988231 4.939331 4.954685 3.976974 2.728877 37 H 7.525672 8.808464 9.502659 9.018911 7.820057 38 H 9.225949 10.430458 10.944484 10.323171 9.150080 39 H 11.313933 12.431819 12.788778 12.071490 10.958458 40 H 10.135516 10.974281 10.862649 9.900058 8.986422 41 H 7.705441 8.613031 8.588762 7.645833 6.634703 42 H 4.030870 4.975991 5.064509 4.143197 2.924200 43 H 4.363731 5.584130 6.073173 5.418305 4.157658 21 22 23 24 25 21 C 0.000000 22 C 1.382829 0.000000 23 C 3.807973 2.441688 0.000000 24 C 3.538703 2.229788 1.396259 0.000000 25 C 4.808679 3.602238 2.541601 1.465706 0.000000 26 C 6.031909 4.733996 3.009339 2.505117 1.402238 27 C 7.228445 5.988959 4.393184 3.773909 2.423874 28 C 7.426439 6.336505 5.213563 4.269579 2.804051 29 C 6.473320 5.543348 4.960287 3.754499 2.422626 30 C 5.108042 4.159718 3.787556 2.477550 1.402797 31 C 8.801883 7.745987 6.613606 5.695066 4.229550 32 H 6.513651 7.728089 9.786820 9.930594 11.262985 33 H 4.681404 5.298418 6.622752 7.235014 8.677920 34 H 3.915262 4.713355 6.435106 6.754218 8.129895 35 H 6.147210 7.326906 9.539808 9.294144 10.379677 36 H 1.084710 2.084450 4.471636 3.877565 4.926721 37 H 4.855712 3.505727 1.081498 2.230419 2.926808 38 H 6.211663 4.846706 2.695963 2.737731 2.163630 39 H 8.166979 6.881821 5.049763 4.652257 3.408890 40 H 6.955123 6.185665 5.908646 4.625150 3.407914 41 H 4.467852 3.759606 4.057817 2.662069 2.144749 42 H 2.694785 3.823247 5.978443 5.810388 6.999547 43 H 2.795288 3.427580 5.073205 5.295615 6.614566 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413294 1.403196 0.000000 29 C 2.786764 2.425421 1.403380 0.000000 30 C 2.414752 2.789311 2.414762 1.384233 0.000000 31 C 3.716041 2.450909 1.425500 2.453906 3.718825 32 H 12.409217 13.653903 13.870672 12.858252 11.532516 33 H 9.531499 10.883866 11.452350 10.756574 9.387126 34 H 9.147968 10.434823 10.818352 9.975816 8.623665 35 H 11.645260 12.707238 12.645844 11.492266 10.312570 36 H 6.259133 7.329077 7.320333 6.219084 4.920732 37 H 2.869324 4.201361 5.257544 5.291705 4.306564 38 H 1.086140 2.132579 3.391583 3.872850 3.404751 39 H 2.149308 1.084884 2.155722 3.406736 3.874166 40 H 3.871773 3.406425 2.155341 1.085042 2.148653 41 H 3.391928 3.873891 3.403617 2.150644 1.084722 42 H 8.191473 9.343531 9.474823 8.466644 7.180661 43 H 7.607425 8.865457 9.253788 8.458916 7.132422 31 32 33 34 35 31 C 0.000000 32 H 15.223765 0.000000 33 H 12.867807 4.159216 0.000000 34 H 12.205410 4.867619 3.559223 0.000000 35 H 13.874462 5.310392 6.986187 4.278659 0.000000 36 H 8.633254 6.699958 5.481269 4.525583 5.944673 37 H 6.584748 10.633769 7.229501 7.203326 10.493761 38 H 4.581515 12.412189 9.250811 9.052677 11.894956 39 H 2.668646 14.545029 11.602351 11.253775 13.682779 40 H 2.672415 13.198377 11.391162 10.490911 11.624019 41 H 4.601543 10.774710 8.954093 8.053827 9.429291 42 H 10.795660 4.591237 3.844301 4.479649 6.087687 43 H 10.628200 5.166198 2.784489 4.380353 7.143736 36 37 38 39 40 36 H 0.000000 37 H 5.550470 0.000000 38 H 6.612449 2.186700 0.000000 39 H 8.333538 4.645579 2.459830 0.000000 40 H 6.542500 6.319635 4.957827 4.299315 0.000000 41 H 4.101261 4.788570 4.294772 4.958770 2.488038 42 H 2.746039 6.938672 8.348537 10.270715 8.821897 43 H 3.417327 5.881406 7.543690 9.679067 9.012353 41 42 43 41 H 0.000000 42 H 6.455243 0.000000 43 H 6.637204 1.785300 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): 0.3466193 0.0570329 0.0542723 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 2810.7527523560 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7493141691 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.000012 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. SCF Done: E(RM06L) = -1754.59598540 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0064 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 0.000002573 0.000000376 0.000000783 2 9 0.000000806 -0.000004716 -0.000000137 3 9 -0.000002968 -0.000000104 -0.000001095 4 8 0.000002262 -0.000000166 0.000000708 5 1 0.000002251 -0.000001335 0.000000680 6 7 0.000002453 0.000001139 0.000000814 7 7 -0.000000466 0.000001530 -0.000000074 8 7 0.000000974 0.000001540 0.000000423 9 7 -0.000000291 0.000000274 -0.000000290 10 7 -0.000002668 0.000000965 -0.000000801 11 6 0.000000436 0.000001209 0.000000405 12 6 0.000001864 0.000001516 0.000000753 13 6 0.000000479 0.000001806 0.000000188 14 6 0.000000449 -0.000000009 0.000000381 15 6 -0.000000554 -0.000001401 -0.000000444 16 6 0.000000669 -0.000002496 -0.000000020 17 6 -0.000000165 -0.000003512 -0.000000364 18 6 -0.000001698 -0.000003570 -0.000000811 19 6 -0.000002621 -0.000002586 -0.000000995 20 6 -0.000001778 -0.000000840 -0.000000526 21 6 -0.000000331 0.000000064 -0.000000027 22 6 0.000000474 0.000000420 0.000000195 23 6 0.000002248 0.000000645 0.000000724 24 6 0.000000618 0.000000382 0.000000280 25 6 -0.000000075 0.000000653 0.000000085 26 6 0.000000868 0.000000878 0.000000409 27 6 0.000000226 0.000000962 0.000000128 28 6 -0.000001398 0.000000757 -0.000000472 29 6 -0.000002388 0.000000524 -0.000000673 30 6 -0.000001698 0.000000449 -0.000000526 31 6 -0.000002121 0.000000905 -0.000000577 32 1 0.000000061 0.000001001 0.000000061 33 1 0.000003275 0.000001541 0.000001208 34 1 0.000001892 -0.000002518 0.000000481 35 1 -0.000002284 -0.000004598 -0.000001127 36 1 -0.000001555 0.000000037 -0.000000512 37 1 0.000003198 0.000000690 0.000001154 38 1 0.000002165 0.000000958 0.000000751 39 1 0.000000953 0.000001154 0.000000426 40 1 -0.000003649 0.000000438 -0.000001135 41 1 -0.000002421 0.000000255 -0.000000804 42 1 -0.000001011 0.000002167 -0.000000168 43 1 0.000000944 0.000002613 0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004716 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000048 Search for a local minimum. Step number 24 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= -9.09D-12 DEPred=-2.64D-12 R= 3.44D+00 Trust test= 3.44D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00122 0.00313 0.00657 0.00801 0.01054 Eigenvalues --- 0.01283 0.01529 0.01551 0.01726 0.01799 Eigenvalues --- 0.01827 0.01916 0.01999 0.02040 0.02046 Eigenvalues --- 0.02120 0.02127 0.02140 0.02169 0.02170 Eigenvalues --- 0.02173 0.02205 0.02209 0.02213 0.02249 Eigenvalues --- 0.02267 0.02284 0.02322 0.02445 0.02456 Eigenvalues --- 0.02482 0.03292 0.03886 0.04554 0.05059 Eigenvalues --- 0.05362 0.06258 0.06649 0.06714 0.07663 Eigenvalues --- 0.08012 0.08481 0.09341 0.12966 0.14388 Eigenvalues --- 0.15646 0.15847 0.15968 0.15998 0.16000 Eigenvalues --- 0.16004 0.16013 0.16032 0.16082 0.16837 Eigenvalues --- 0.17397 0.17746 0.21501 0.22048 0.22705 Eigenvalues --- 0.22910 0.22971 0.23308 0.23652 0.23887 Eigenvalues --- 0.24112 0.24672 0.24837 0.24950 0.25022 Eigenvalues --- 0.25077 0.25145 0.25374 0.26157 0.26339 Eigenvalues --- 0.27441 0.28669 0.30878 0.32659 0.34134 Eigenvalues --- 0.34782 0.34873 0.34998 0.35033 0.35071 Eigenvalues --- 0.35146 0.35182 0.35372 0.35647 0.35719 Eigenvalues --- 0.35758 0.36407 0.36924 0.37364 0.39832 Eigenvalues --- 0.40568 0.41431 0.41599 0.41851 0.42287 Eigenvalues --- 0.44559 0.44637 0.45163 0.45187 0.45587 Eigenvalues --- 0.46376 0.46529 0.46734 0.47042 0.48359 Eigenvalues --- 0.49923 0.51333 0.51378 0.52353 0.53164 Eigenvalues --- 0.53424 0.54548 0.55175 0.56139 0.57021 Eigenvalues --- 0.58033 0.64846 1.22481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.23594444D-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= 1.21865540D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000234 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 3.38971 0.00000 0.00000 0.00000 0.00000 3.38971 R2 3.21366 0.00000 0.00000 0.00000 0.00000 3.21366 R3 2.53854 0.00000 0.00000 -0.00000 -0.00000 2.53854 R4 2.57171 -0.00000 0.00000 -0.00000 -0.00000 2.57171 R5 1.82586 0.00000 0.00000 -0.00000 -0.00000 1.82586 R6 2.68568 -0.00000 0.00000 -0.00000 -0.00000 2.68568 R7 2.57156 0.00000 0.00000 0.00000 0.00000 2.57156 R8 2.49140 -0.00000 0.00000 0.00000 0.00000 2.49140 R9 2.57327 0.00000 0.00000 0.00000 0.00000 2.57327 R10 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R11 2.55909 -0.00000 0.00000 -0.00000 -0.00000 2.55909 R12 2.72118 -0.00000 0.00000 -0.00000 -0.00000 2.72118 R13 2.53325 -0.00000 0.00000 -0.00000 -0.00000 2.53324 R14 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R15 2.20798 -0.00000 0.00000 -0.00000 -0.00000 2.20798 R16 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R17 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.92690 0.00000 0.00000 0.00000 0.00000 2.92690 R19 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R20 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 R21 2.95388 0.00000 0.00000 0.00000 0.00000 2.95388 R22 2.78758 -0.00000 0.00000 -0.00000 -0.00000 2.78758 R23 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.62477 0.00000 0.00000 0.00000 0.00000 2.62477 R26 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R27 2.64325 -0.00000 0.00000 -0.00000 -0.00000 2.64325 R28 2.58855 -0.00000 0.00000 -0.00000 -0.00000 2.58855 R29 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R30 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R31 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R32 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R33 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R34 2.04373 0.00000 0.00000 0.00000 0.00000 2.04374 R35 2.76978 0.00000 0.00000 0.00000 0.00000 2.76978 R36 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R37 2.65090 0.00000 0.00000 0.00000 0.00000 2.65090 R38 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R39 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 R40 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R41 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R43 2.69381 0.00000 0.00000 0.00000 0.00000 2.69381 R44 2.61582 0.00000 0.00000 0.00000 0.00000 2.61582 R45 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R46 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 A1 1.54658 -0.00000 0.00000 -0.00000 -0.00000 1.54658 A2 1.88043 -0.00000 0.00000 -0.00000 -0.00000 1.88043 A3 1.78150 -0.00000 0.00000 -0.00000 -0.00000 1.78150 A4 1.77201 -0.00000 0.00000 -0.00000 -0.00000 1.77201 A5 1.91478 0.00000 0.00000 0.00000 0.00000 1.91478 A6 2.09619 -0.00000 0.00000 -0.00000 -0.00000 2.09619 A7 2.26182 0.00000 0.00000 -0.00000 -0.00000 2.26182 A8 1.95752 0.00000 0.00000 0.00000 0.00000 1.95752 A9 2.02574 0.00000 0.00000 0.00000 0.00000 2.02574 A10 2.14493 -0.00000 0.00000 -0.00000 -0.00000 2.14493 A11 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A12 1.93054 -0.00000 0.00000 -0.00000 -0.00000 1.93054 A13 2.21714 0.00000 0.00000 0.00000 0.00000 2.21714 A14 2.13551 -0.00000 0.00000 0.00000 0.00000 2.13551 A15 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A16 1.87905 0.00000 0.00000 0.00000 0.00000 1.87905 A17 1.91628 0.00000 0.00000 0.00000 0.00000 1.91628 A18 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A19 1.88119 -0.00000 0.00000 -0.00000 -0.00000 1.88119 A20 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.81882 -0.00000 0.00000 -0.00000 -0.00000 1.81882 A22 1.93516 0.00000 0.00000 0.00000 0.00000 1.93516 A23 1.95328 -0.00000 0.00000 -0.00000 -0.00000 1.95328 A24 1.89718 -0.00000 0.00000 -0.00000 -0.00000 1.89718 A25 1.94929 0.00000 0.00000 0.00000 0.00000 1.94929 A26 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A27 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A28 2.10869 -0.00000 0.00000 -0.00000 -0.00000 2.10869 A29 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A30 2.08603 -0.00000 0.00000 -0.00000 -0.00000 2.08603 A31 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A32 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A33 2.07273 0.00000 0.00000 0.00000 0.00000 2.07273 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A36 2.03883 0.00000 0.00000 -0.00000 -0.00000 2.03883 A37 2.08294 -0.00000 0.00000 -0.00000 -0.00000 2.08294 A38 2.16004 0.00000 0.00000 0.00000 0.00000 2.16004 A39 2.15525 0.00000 0.00000 0.00000 0.00000 2.15525 A40 2.07271 0.00000 0.00000 0.00000 0.00000 2.07271 A41 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A42 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A43 2.23459 -0.00000 0.00000 -0.00000 -0.00000 2.23459 A44 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A45 2.00283 0.00000 0.00000 0.00000 0.00000 2.00283 A46 1.96411 0.00000 0.00000 0.00000 0.00000 1.96411 A47 2.18407 -0.00000 0.00000 -0.00000 -0.00000 2.18407 A48 2.13376 0.00000 0.00000 0.00000 0.00000 2.13376 A49 1.94990 -0.00000 0.00000 0.00000 0.00000 1.94990 A50 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A51 2.23244 -0.00000 0.00000 -0.00000 -0.00000 2.23244 A52 2.00652 -0.00000 0.00000 -0.00000 -0.00000 2.00652 A53 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A54 2.18592 0.00000 0.00000 0.00000 0.00000 2.18592 A55 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A56 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A57 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A58 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A60 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A61 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A62 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A63 2.08641 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01775 D27 -3.07279 0.00000 0.00000 0.00000 0.00000 -3.07279 D28 -0.01532 -0.00000 0.00000 0.00000 0.00000 -0.01532 D29 3.13379 -0.00000 0.00000 0.00000 0.00000 3.13379 D30 1.19072 0.00000 0.00000 0.00000 0.00000 1.19072 D31 -0.87369 0.00000 0.00000 -0.00000 -0.00000 -0.87369 D32 -2.98062 -0.00000 0.00000 -0.00000 -0.00000 -2.98062 D33 -3.00460 0.00000 0.00000 -0.00000 -0.00000 -3.00460 D34 1.21418 -0.00000 0.00000 -0.00000 -0.00000 1.21418 D35 -0.89275 -0.00000 0.00000 -0.00000 -0.00000 -0.89275 D36 -0.91639 0.00000 0.00000 0.00000 0.00000 -0.91639 D37 -2.98079 0.00000 0.00000 -0.00000 -0.00000 -2.98079 D38 1.19545 -0.00000 0.00000 -0.00000 -0.00000 1.19545 D39 -0.09795 0.00000 0.00000 0.00000 0.00000 -0.09795 D40 -3.10906 0.00000 0.00000 0.00000 0.00000 -3.10906 D41 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 D42 -1.11967 -0.00000 0.00000 0.00000 0.00000 -1.11967 D43 -2.25973 0.00000 0.00000 0.00000 0.00000 -2.25973 D44 1.01236 0.00000 0.00000 0.00000 0.00000 1.01236 D45 0.22080 -0.00000 0.00000 0.00000 0.00000 0.22080 D46 -2.93651 -0.00000 0.00000 -0.00000 -0.00000 -2.93651 D47 -1.81088 -0.00000 0.00000 0.00000 0.00000 -1.81088 D48 1.31499 -0.00000 0.00000 0.00000 0.00000 1.31499 D49 2.37187 0.00000 0.00000 0.00000 0.00000 2.37187 D50 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78544 D51 -3.03065 0.00000 0.00000 0.00000 0.00000 -3.03065 D52 0.03131 0.00000 0.00000 0.00000 0.00000 0.03131 D53 -0.01714 -0.00000 0.00000 -0.00000 -0.00000 -0.01714 D54 3.04482 0.00000 0.00000 0.00000 0.00000 3.04482 D55 -0.00978 0.00000 0.00000 -0.00000 -0.00000 -0.00978 D56 3.06604 -0.00000 0.00000 -0.00000 -0.00000 3.06604 D57 -3.02194 0.00000 0.00000 0.00000 0.00000 -3.02194 D58 0.05387 0.00000 0.00000 -0.00000 -0.00000 0.05387 D59 -3.13448 0.00000 0.00000 0.00000 0.00000 -3.13448 D60 -0.04462 0.00000 0.00000 0.00000 0.00000 -0.04462 D61 0.08456 -0.00000 0.00000 -0.00000 -0.00000 0.08456 D62 -3.10877 0.00000 0.00000 -0.00000 -0.00000 -3.10877 D63 -3.12655 0.00000 0.00000 0.00000 0.00000 -3.12655 D64 0.06923 0.00000 0.00000 -0.00000 -0.00000 0.06923 D65 0.06723 -0.00000 0.00000 -0.00000 -0.00000 0.06723 D66 -3.02018 -0.00000 0.00000 -0.00000 -0.00000 -3.02018 D67 -0.02960 0.00000 0.00000 0.00000 0.00000 -0.02960 D68 3.05518 0.00000 0.00000 0.00000 0.00000 3.05518 D69 3.04337 -0.00000 0.00000 -0.00000 -0.00000 3.04337 D70 -0.03051 0.00000 0.00000 0.00000 0.00000 -0.03051 D71 0.04292 -0.00000 0.00000 -0.00000 -0.00000 0.04291 D72 3.12683 -0.00000 0.00000 -0.00000 -0.00000 3.12683 D73 -3.08328 -0.00000 0.00000 -0.00000 -0.00000 -3.08328 D74 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D75 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D76 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D77 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D78 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D79 -3.11665 -0.00000 0.00000 0.00000 0.00000 -3.11665 D80 0.02414 -0.00000 0.00000 0.00000 0.00000 0.02414 D81 0.03328 -0.00000 0.00000 0.00000 0.00000 0.03328 D82 -3.10912 -0.00000 0.00000 0.00000 0.00000 -3.10911 D83 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D84 0.00377 -0.00000 0.00000 0.00000 0.00000 0.00377 D85 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D86 -3.13703 -0.00000 0.00000 0.00000 0.00000 -3.13703 D87 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D88 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D89 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D92 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D93 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D94 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D95 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D100 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D101 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D102 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D103 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D104 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D105 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D106 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.111130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230121 5.346592 7.787061 2 9 0 0.044594 7.361132 1.091961 3 9 0 2.852946 10.172274 4.829953 4 8 0 2.580949 5.935969 5.060871 5 1 0 1.628469 5.775189 5.082714 6 7 0 4.896324 6.187610 1.610499 7 7 0 4.767674 8.224569 2.622664 8 7 0 4.642578 7.220195 3.533631 9 7 0 1.795035 7.723321 8.796797 10 7 0 0.017605 9.123945 16.059977 11 6 0 4.921363 7.543456 1.497112 12 6 0 4.707263 6.022590 2.904785 13 6 0 4.300496 7.522336 4.899372 14 6 0 2.785920 7.338369 5.166102 15 6 0 1.986103 8.102625 4.061760 16 6 0 1.302772 7.385211 3.078314 17 6 0 0.705279 8.066007 2.025342 18 6 0 0.725486 9.462672 1.951798 19 6 0 1.431302 10.122476 2.922797 20 6 0 2.069492 9.490730 3.950344 21 6 0 2.399723 7.853148 6.493449 22 6 0 2.121193 7.130932 7.639329 23 6 0 1.842912 5.500859 9.435787 24 6 0 1.649017 6.835198 9.798391 25 6 0 1.301698 7.304429 11.142819 26 6 0 1.168677 6.418324 12.221427 27 6 0 0.839127 6.880604 13.484094 28 6 0 0.634547 8.252539 13.695993 29 6 0 0.766877 9.146657 12.622440 30 6 0 1.096523 8.674450 11.363688 31 6 0 0.295515 8.732448 14.994760 32 1 0 5.066011 8.051123 0.553805 33 1 0 4.612803 5.085403 3.434463 34 1 0 1.287358 6.302051 3.074968 35 1 0 0.151292 9.963946 1.175809 36 1 0 2.333623 8.929781 6.607850 37 1 0 1.765724 4.623691 10.063685 38 1 0 1.326491 5.353364 12.077713 39 1 0 0.738171 6.190136 14.314778 40 1 0 0.608866 10.207246 12.788273 41 1 0 1.201758 9.356340 10.526686 42 1 0 4.592830 8.553533 5.092873 43 1 0 4.842493 6.852527 5.574065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325249 0.000000 3 F 5.693822 5.455451 0.000000 4 O 2.811149 4.921020 4.251304 0.000000 5 H 2.803422 4.577116 4.571389 0.966201 0.000000 6 N 6.779813 5.018497 5.515235 4.162854 4.785943 7 N 6.433733 5.039450 3.511675 3.995536 4.680376 8 N 5.236603 5.207982 3.687547 2.869149 3.684095 9 N 2.618722 7.909471 4.780418 4.215380 4.197305 10 N 9.359741 15.071488 11.629772 11.735171 11.589191 11 C 7.185573 4.896965 4.721955 4.556527 5.179427 12 C 5.516324 5.178659 4.936055 3.029426 3.779359 13 C 4.166421 5.712711 3.020329 2.345099 3.197791 14 C 3.338490 4.910602 2.854559 1.421201 1.946838 15 C 4.640380 3.624773 2.371706 2.458955 2.566556 16 C 5.214235 2.351423 3.638544 2.768497 2.591500 17 C 6.551165 1.343337 4.112746 4.155675 3.930350 18 C 7.297694 2.370528 3.648754 5.054376 4.920930 19 C 6.863544 3.591649 2.379243 4.839410 4.858294 20 C 5.649786 4.099482 1.360888 3.759147 3.909221 21 C 2.825778 5.913103 2.889805 2.400146 2.627341 22 C 1.793755 6.872647 4.204500 2.878846 2.935489 23 C 1.700596 8.735789 6.637469 4.458016 4.366977 24 C 2.568867 8.868636 6.104989 4.911334 4.833389 25 C 3.994521 10.129328 7.105152 6.363902 6.258612 26 C 4.683894 11.225750 8.459479 7.314419 7.182356 27 C 6.061702 12.426872 9.475480 8.653147 8.510475 28 C 6.775386 12.649280 9.338808 9.149880 9.017412 29 C 6.321586 11.690241 8.131815 8.412888 8.304011 30 C 5.015171 10.408638 6.929516 7.030526 6.938250 31 C 8.194976 13.972519 10.580021 10.570035 10.429324 32 H 8.226588 5.097090 5.261405 5.564446 6.124344 33 H 4.968955 5.615585 5.560643 2.738084 3.478332 34 H 4.899544 2.568741 4.528760 2.398167 2.103565 35 H 8.327673 2.606349 4.549187 6.100946 5.915374 36 H 3.773658 6.174573 2.230337 3.378939 3.574177 37 H 2.433365 9.536651 7.704595 5.235915 5.114182 38 H 4.384779 11.241048 8.836401 7.151864 7.014210 39 H 6.748967 13.292673 10.501981 9.439026 9.284170 40 H 7.160065 12.050829 8.268734 9.046858 8.947533 41 H 4.963985 9.712565 5.987064 6.593651 6.530203 42 H 4.808899 6.173781 2.390950 3.301565 4.062848 43 H 3.740279 6.585421 3.941157 2.493598 3.425206 6 7 8 9 10 6 N 0.000000 7 N 2.278208 0.000000 8 N 2.197511 1.361718 0.000000 9 N 7.976169 6.870789 6.005211 0.000000 10 N 15.530981 14.280525 13.487920 7.607548 0.000000 11 C 1.360809 1.324539 2.080775 7.943027 15.447389 12 C 1.318390 2.220800 1.354212 6.788915 14.306305 13 C 3.599054 2.427917 1.439986 4.637634 12.060987 14 C 4.291894 3.343915 2.475097 3.783119 11.381053 15 C 4.259736 3.134167 2.848590 4.754046 12.201446 16 C 4.062307 3.594118 3.374737 5.749582 13.160488 17 C 4.611435 4.109135 4.300309 6.867139 14.091242 18 C 5.313982 4.280449 4.782730 7.143059 14.129988 19 C 5.404782 3.850131 4.371344 6.355480 13.250702 20 C 4.937251 3.262833 3.456841 5.165963 12.287717 21 C 5.731512 4.552814 3.767168 2.384935 9.940214 22 C 6.703581 5.776403 4.818932 1.340535 8.905307 23 C 8.427935 7.898827 6.754976 2.312993 7.767779 24 C 8.832097 7.946535 6.953909 1.346578 6.863478 25 C 10.248597 9.244062 8.310735 2.433654 5.397960 26 C 11.249016 10.409204 9.390888 3.717987 4.835268 27 C 12.566755 11.627999 10.658015 4.857436 3.513211 28 C 12.980209 11.819565 10.972860 5.062502 2.593913 29 C 12.127288 10.809816 10.066715 4.209339 3.518322 30 C 10.758604 9.491325 8.717750 2.825154 4.839549 31 C 14.379919 13.165367 12.350763 6.456132 1.168414 32 H 2.148971 2.097443 3.122355 8.874326 16.342543 33 H 2.149904 3.246131 2.137302 6.607046 14.029586 34 H 3.896460 4.001656 3.508684 5.917522 13.348626 35 H 6.079885 5.140993 5.767074 8.111828 14.908451 36 H 6.249837 4.722672 4.207705 2.556778 9.733670 37 H 9.148926 8.794704 7.593401 3.348667 7.698294 38 H 11.090638 10.463437 9.353226 4.074388 5.638164 39 H 13.367458 12.533209 11.512539 5.823721 3.488864 40 H 12.628633 11.160926 10.528138 4.848583 3.496738 41 H 10.158202 8.744725 8.081162 2.451784 5.663350 42 H 4.220975 2.498143 2.052194 4.715502 11.896866 43 H 4.019311 3.255589 2.082910 4.520098 11.764066 11 12 13 14 15 11 C 0.000000 12 C 2.083366 0.000000 13 C 3.458510 2.528453 0.000000 14 C 4.250137 3.245980 1.548848 0.000000 15 C 3.937746 3.615225 2.528783 1.563127 0.000000 16 C 3.952144 3.671159 3.510186 2.561402 1.395991 17 C 4.281058 4.578739 4.634783 3.837043 2.406003 18 C 4.636326 5.347607 5.023325 4.369188 2.809061 19 C 4.567763 5.247982 4.347396 3.823436 2.384291 20 C 4.235964 4.480962 3.122916 2.573712 1.395064 21 C 5.605173 4.642650 2.502690 1.475126 2.479200 22 C 6.762984 5.507458 3.522772 2.569386 3.709641 23 C 8.756234 7.150573 5.541223 4.742987 5.972425 24 C 8.951039 7.585183 5.612743 4.796231 5.884635 25 C 10.305279 9.005897 6.929712 6.158345 7.158696 26 C 11.417508 9.973866 8.039877 7.296545 8.371691 27 C 12.680369 11.296922 9.278488 8.555031 9.570228 28 C 12.949606 11.747760 9.557872 8.844386 9.729729 29 C 11.983443 10.941629 8.647002 7.933689 8.709865 30 C 10.642269 9.571983 7.306175 6.561193 7.378109 31 C 14.317775 13.151971 10.927996 10.234652 11.080851 32 H 1.080961 3.125820 4.444050 5.194239 4.668430 33 H 3.144926 1.080648 2.860444 3.378155 4.049282 34 H 4.151712 3.435522 3.727807 2.773532 2.168886 35 H 5.358693 6.267417 6.086237 5.455030 3.893554 36 H 5.893890 5.272440 2.961147 2.194495 2.699543 37 H 9.584845 7.865076 6.441843 5.691801 6.940796 38 H 11.387218 9.798984 8.067077 7.337612 8.499943 39 H 13.550761 12.081792 10.154545 9.445104 10.504252 40 H 12.376741 11.488757 9.114363 8.430155 9.081753 41 H 9.932533 9.027504 6.680749 5.942865 6.631913 42 H 3.749358 3.347611 1.089159 2.178740 2.839285 43 H 4.135837 2.798596 1.094356 2.152201 3.465368 16 17 18 19 20 16 C 0.000000 17 C 1.388968 0.000000 18 C 2.432723 1.398745 0.000000 19 C 2.744691 2.358304 1.369802 0.000000 20 C 2.404477 2.756183 2.408594 1.364640 0.000000 21 C 3.617377 4.783349 5.101003 4.340189 3.042714 22 C 4.640833 5.864812 6.303413 5.627695 4.379490 23 C 6.652819 7.923944 8.541352 7.996737 6.786789 24 C 6.751432 7.926274 8.326196 7.624131 6.436482 25 C 8.064910 9.168648 9.458589 8.690624 7.556529 26 C 9.195073 10.338749 10.720529 10.012703 8.869158 27 C 10.428320 11.520681 11.818369 11.063516 9.960871 28 C 10.673983 11.672356 11.806727 10.963267 9.928236 29 C 9.720094 10.652233 10.675400 9.771220 8.776129 30 C 8.387617 9.366322 9.452124 8.570735 7.521347 31 C 12.034588 12.992992 13.070462 12.204691 11.211651 32 H 4.580235 4.602351 4.773575 4.807675 4.752691 33 H 4.046266 5.112570 6.039041 5.979620 5.112873 34 H 1.083274 2.133558 3.400990 3.826163 3.397895 35 H 3.405188 2.151924 1.087719 2.171526 3.406093 36 H 3.988231 4.939331 4.954685 3.976974 2.728877 37 H 7.525672 8.808464 9.502660 9.018911 7.820057 38 H 9.225950 10.430460 10.944486 10.323173 9.150081 39 H 11.313934 12.431822 12.788781 12.071493 10.958459 40 H 10.135517 10.974282 10.862651 9.900060 8.986424 41 H 7.705440 8.613031 8.588763 7.645834 6.634705 42 H 4.030869 4.975990 5.064507 4.143196 2.924199 43 H 4.363732 5.584130 6.073172 5.418304 4.157658 21 22 23 24 25 21 C 0.000000 22 C 1.382829 0.000000 23 C 3.807973 2.441688 0.000000 24 C 3.538703 2.229788 1.396259 0.000000 25 C 4.808679 3.602238 2.541601 1.465706 0.000000 26 C 6.031909 4.733996 3.009339 2.505117 1.402238 27 C 7.228445 5.988959 4.393184 3.773909 2.423874 28 C 7.426439 6.336505 5.213563 4.269579 2.804051 29 C 6.473320 5.543348 4.960287 3.754499 2.422626 30 C 5.108042 4.159717 3.787556 2.477550 1.402797 31 C 8.801883 7.745987 6.613606 5.695066 4.229550 32 H 6.513652 7.728089 9.786819 9.930594 11.262985 33 H 4.681403 5.298416 6.622748 7.235012 8.677918 34 H 3.915261 4.713355 6.435105 6.754218 8.129895 35 H 6.147211 7.326907 9.539809 9.294146 10.379680 36 H 1.084710 2.084451 4.471637 3.877565 4.926721 37 H 4.855712 3.505727 1.081498 2.230419 2.926808 38 H 6.211663 4.846706 2.695963 2.737730 2.163630 39 H 8.166979 6.881821 5.049763 4.652257 3.408890 40 H 6.955124 6.185666 5.908647 4.625150 3.407914 41 H 4.467853 3.759605 4.057817 2.662069 2.144749 42 H 2.694785 3.823247 5.978442 5.810388 6.999547 43 H 2.795288 3.427580 5.073204 5.295614 6.614565 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413294 1.403196 0.000000 29 C 2.786764 2.425421 1.403380 0.000000 30 C 2.414752 2.789311 2.414762 1.384233 0.000000 31 C 3.716041 2.450909 1.425500 2.453906 3.718825 32 H 12.409216 13.653902 13.870673 12.858254 11.532517 33 H 9.531496 10.883863 11.452348 10.756572 9.387125 34 H 9.147967 10.434823 10.818352 9.975815 8.623664 35 H 11.645264 12.707242 12.645847 11.492269 10.312572 36 H 6.259134 7.329077 7.320334 6.219084 4.920732 37 H 2.869325 4.201361 5.257544 5.291705 4.306564 38 H 1.086140 2.132579 3.391583 3.872850 3.404751 39 H 2.149308 1.084884 2.155722 3.406736 3.874166 40 H 3.871773 3.406425 2.155341 1.085042 2.148653 41 H 3.391928 3.873891 3.403617 2.150644 1.084722 42 H 8.191472 9.343530 9.474823 8.466645 7.180662 43 H 7.607423 8.865455 9.253787 8.458916 7.132422 31 32 33 34 35 31 C 0.000000 32 H 15.223765 0.000000 33 H 12.867804 4.159216 0.000000 34 H 12.205410 4.867621 3.559221 0.000000 35 H 13.874465 5.310391 6.986185 4.278659 0.000000 36 H 8.633254 6.699959 5.481268 4.525582 5.944673 37 H 6.584748 10.633767 7.229497 7.203325 10.493763 38 H 4.581516 12.412187 9.250807 9.052677 11.894960 39 H 2.668646 14.545028 11.602348 11.253775 13.682783 40 H 2.672415 13.198379 11.391161 10.490909 11.624022 41 H 4.601543 10.774712 8.954092 8.053826 9.429293 42 H 10.795661 4.591237 3.844301 4.479649 6.087685 43 H 10.628199 5.166198 2.784490 4.380353 7.143735 36 37 38 39 40 36 H 0.000000 37 H 5.550470 0.000000 38 H 6.612449 2.186700 0.000000 39 H 8.333538 4.645579 2.459830 0.000000 40 H 6.542501 6.319635 4.957827 4.299315 0.000000 41 H 4.101261 4.788570 4.294772 4.958770 2.488038 42 H 2.746039 6.938671 8.348535 10.270714 8.821899 43 H 3.417327 5.881404 7.543687 9.679065 9.012354 41 42 43 41 H 0.000000 42 H 6.455245 0.000000 43 H 6.637205 1.785301 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): 0.3466194 0.0570329 0.0542723 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 2810.7528357446 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7493975580 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1754.59598540 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0064 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 0.000002637 0.000000350 0.000000860 2 9 0.000000803 -0.000004738 -0.000000132 3 9 -0.000002934 -0.000000039 -0.000001000 4 8 0.000002144 -0.000000185 0.000000614 5 1 0.000002255 -0.000001357 0.000000642 6 7 0.000001895 0.000001207 0.000000767 7 7 -0.000000263 0.000001423 0.000000004 8 7 0.000000580 0.000001596 0.000000419 9 7 -0.000000329 0.000000242 -0.000000133 10 7 -0.000002651 0.000000958 -0.000000780 11 6 0.000000666 0.000001195 0.000000282 12 6 0.000002504 0.000001488 0.000000848 13 6 0.000000343 0.000001811 0.000000179 14 6 0.000000453 0.000000075 0.000000296 15 6 -0.000000475 -0.000001393 -0.000000371 16 6 0.000000665 -0.000002432 0.000000060 17 6 -0.000000106 -0.000003581 -0.000000318 18 6 -0.000001724 -0.000003621 -0.000000820 19 6 -0.000002589 -0.000002443 -0.000000972 20 6 -0.000001875 -0.000001080 -0.000000669 21 6 -0.000000305 0.000000126 -0.000000123 22 6 0.000000435 0.000000332 0.000000218 23 6 0.000002179 0.000000616 0.000000768 24 6 0.000000650 0.000000502 0.000000245 25 6 -0.000000064 0.000000670 0.000000050 26 6 0.000000880 0.000000862 0.000000358 27 6 0.000000224 0.000000964 0.000000155 28 6 -0.000001394 0.000000796 -0.000000433 29 6 -0.000002377 0.000000518 -0.000000719 30 6 -0.000001702 0.000000440 -0.000000510 31 6 -0.000002149 0.000000915 -0.000000639 32 1 0.000000046 0.000000995 0.000000078 33 1 0.000003306 0.000001577 0.000001190 34 1 0.000001881 -0.000002503 0.000000449 35 1 -0.000002295 -0.000004579 -0.000001131 36 1 -0.000001549 0.000000054 -0.000000500 37 1 0.000003200 0.000000711 0.000001125 38 1 0.000002160 0.000000965 0.000000763 39 1 0.000000956 0.000001147 0.000000418 40 1 -0.000003643 0.000000403 -0.000001142 41 1 -0.000002427 0.000000228 -0.000000760 42 1 -0.000000975 0.000002154 -0.000000167 43 1 0.000000961 0.000002629 0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004738 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000030 Search for a local minimum. Step number 25 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 DE= 3.14D-11 DEPred=-2.11D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00106 0.00301 0.00656 0.00790 0.01058 Eigenvalues --- 0.01276 0.01530 0.01540 0.01724 0.01799 Eigenvalues --- 0.01826 0.01916 0.02001 0.02040 0.02046 Eigenvalues --- 0.02120 0.02127 0.02132 0.02169 0.02171 Eigenvalues --- 0.02174 0.02192 0.02205 0.02213 0.02253 Eigenvalues --- 0.02272 0.02297 0.02324 0.02445 0.02457 Eigenvalues --- 0.02486 0.03737 0.04309 0.04602 0.05059 Eigenvalues --- 0.05370 0.06236 0.06688 0.06763 0.07664 Eigenvalues --- 0.08075 0.08428 0.09207 0.13120 0.13971 Eigenvalues --- 0.15120 0.15763 0.15958 0.15998 0.15999 Eigenvalues --- 0.16005 0.16012 0.16026 0.16052 0.16611 Eigenvalues --- 0.17035 0.17724 0.21441 0.22048 0.22702 Eigenvalues --- 0.22784 0.22967 0.23199 0.23656 0.23937 Eigenvalues --- 0.23970 0.24721 0.24769 0.24939 0.25010 Eigenvalues --- 0.25092 0.25131 0.25399 0.26165 0.26322 Eigenvalues --- 0.27428 0.28665 0.30725 0.33000 0.34134 Eigenvalues --- 0.34825 0.34893 0.35003 0.35045 0.35126 Eigenvalues --- 0.35149 0.35188 0.35397 0.35649 0.35731 Eigenvalues --- 0.35796 0.36471 0.37022 0.37217 0.39791 Eigenvalues --- 0.40557 0.41516 0.41758 0.41941 0.42311 Eigenvalues --- 0.44574 0.44663 0.45177 0.45285 0.45588 Eigenvalues --- 0.46381 0.46544 0.46725 0.46804 0.48343 Eigenvalues --- 0.50004 0.51197 0.51280 0.52398 0.53174 Eigenvalues --- 0.53370 0.54384 0.55333 0.55619 0.57029 Eigenvalues --- 0.58376 0.65507 1.22486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.08427317D-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= 1.06139164D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000318 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 3.38971 0.00000 0.00000 0.00000 0.00000 3.38971 R2 3.21366 0.00000 0.00000 0.00000 0.00000 3.21366 R3 2.53854 0.00000 0.00000 0.00000 0.00000 2.53854 R4 2.57171 -0.00000 0.00000 -0.00000 -0.00000 2.57171 R5 1.82586 0.00000 0.00000 0.00000 0.00000 1.82586 R6 2.68568 0.00000 0.00000 0.00000 0.00000 2.68568 R7 2.57156 -0.00000 0.00000 -0.00000 -0.00000 2.57156 R8 2.49140 -0.00000 0.00000 0.00000 0.00000 2.49140 R9 2.57327 0.00000 0.00000 0.00000 0.00000 2.57327 R10 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R11 2.55909 -0.00000 0.00000 -0.00000 -0.00000 2.55909 R12 2.72118 -0.00000 0.00000 0.00000 0.00000 2.72118 R13 2.53324 -0.00000 0.00000 -0.00000 -0.00000 2.53324 R14 2.54466 -0.00000 0.00000 0.00000 0.00000 2.54466 R15 2.20798 -0.00000 0.00000 0.00000 0.00000 2.20798 R16 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R17 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R18 2.92690 0.00000 0.00000 0.00000 0.00000 2.92690 R19 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R20 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 R21 2.95388 0.00000 0.00000 0.00000 0.00000 2.95388 R22 2.78758 -0.00000 0.00000 0.00000 0.00000 2.78758 R23 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.62477 -0.00000 0.00000 -0.00000 -0.00000 2.62477 R26 2.04709 -0.00000 0.00000 -0.00000 -0.00000 2.04709 R27 2.64325 -0.00000 0.00000 0.00000 0.00000 2.64325 R28 2.58855 0.00000 0.00000 0.00000 0.00000 2.58855 R29 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R30 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R31 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R32 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R33 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R34 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R35 2.76978 0.00000 0.00000 -0.00000 -0.00000 2.76978 R36 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R37 2.65090 -0.00000 0.00000 -0.00000 -0.00000 2.65090 R38 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R39 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 R40 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R41 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R43 2.69381 -0.00000 0.00000 -0.00000 -0.00000 2.69381 R44 2.61582 -0.00000 0.00000 -0.00000 -0.00000 2.61582 R45 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R46 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 A1 1.54658 -0.00000 0.00000 -0.00000 -0.00000 1.54658 A2 1.88043 0.00000 0.00000 0.00000 0.00000 1.88043 A3 1.78150 0.00000 0.00000 0.00000 0.00000 1.78150 A4 1.77201 0.00000 0.00000 0.00000 0.00000 1.77201 A5 1.91478 -0.00000 0.00000 -0.00000 -0.00000 1.91478 A6 2.09619 -0.00000 0.00000 0.00000 0.00000 2.09619 A7 2.26182 0.00000 0.00000 0.00000 0.00000 2.26182 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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=-1.056858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.346592 7.787062 2 9 0 0.044595 7.361135 1.091958 3 9 0 2.852947 10.172274 4.829954 4 8 0 2.580945 5.935968 5.060870 5 1 0 1.628465 5.775189 5.082714 6 7 0 4.896322 6.187611 1.610499 7 7 0 4.767676 8.224568 2.622666 8 7 0 4.642577 7.220194 3.533632 9 7 0 1.795034 7.723320 8.796797 10 7 0 0.017606 9.123946 16.059977 11 6 0 4.921365 7.543456 1.497113 12 6 0 4.707262 6.022589 2.904785 13 6 0 4.300495 7.522334 4.899373 14 6 0 2.785918 7.338368 5.166101 15 6 0 1.986102 8.102625 4.061759 16 6 0 1.302772 7.385212 3.078312 17 6 0 0.705280 8.066009 2.025340 18 6 0 0.725489 9.462674 1.951796 19 6 0 1.431304 10.122477 2.922797 20 6 0 2.069494 9.490730 3.950343 21 6 0 2.399720 7.853147 6.493449 22 6 0 2.121191 7.130931 7.639329 23 6 0 1.842913 5.500859 9.435788 24 6 0 1.649017 6.835198 9.798391 25 6 0 1.301699 7.304429 11.142820 26 6 0 1.168682 6.418325 12.221428 27 6 0 0.839133 6.880605 13.484096 28 6 0 0.634547 8.252539 13.695993 29 6 0 0.766873 9.146657 12.622439 30 6 0 1.096518 8.674450 11.363687 31 6 0 0.295516 8.732449 14.994760 32 1 0 5.066013 8.051124 0.553806 33 1 0 4.612801 5.085402 3.434461 34 1 0 1.287356 6.302053 3.074967 35 1 0 0.151296 9.963949 1.175807 36 1 0 2.333620 8.929781 6.607850 37 1 0 1.765726 4.623690 10.063686 38 1 0 1.326500 5.353365 12.077716 39 1 0 0.738179 6.190137 14.314780 40 1 0 0.608859 10.207245 12.788271 41 1 0 1.201750 9.356339 10.526684 42 1 0 4.592829 8.553531 5.092875 43 1 0 4.842490 6.852524 5.574065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325253 0.000000 3 F 5.693822 5.455452 0.000000 4 O 2.811150 4.921019 4.251304 0.000000 5 H 2.803424 4.577117 4.571389 0.966202 0.000000 6 N 6.779813 5.018495 5.515234 4.162854 4.785943 7 N 6.433733 5.039452 3.511675 3.995537 4.680378 8 N 5.236602 5.207982 3.687547 2.869150 3.684096 9 N 2.618722 7.909472 4.780418 4.215380 4.197305 10 N 9.359741 15.071490 11.629771 11.735172 11.589191 11 C 7.185573 4.896966 4.721955 4.556527 5.179429 12 C 5.516324 5.178659 4.936055 3.029427 3.779361 13 C 4.166419 5.712711 3.020330 2.345099 3.197792 14 C 3.338490 4.910602 2.854559 1.421201 1.946838 15 C 4.640382 3.624772 2.371706 2.458955 2.566556 16 C 5.214238 2.351423 3.638544 2.768496 2.591501 17 C 6.551169 1.343337 4.112746 4.155675 3.930351 18 C 7.297697 2.370528 3.648754 5.054375 4.920930 19 C 6.863546 3.591649 2.379243 4.839410 4.858295 20 C 5.649787 4.099482 1.360888 3.759147 3.909222 21 C 2.825778 5.913103 2.889805 2.400146 2.627341 22 C 1.793755 6.872649 4.204500 2.878847 2.935489 23 C 1.700596 8.735793 6.637469 4.458017 4.366978 24 C 2.568867 8.868639 6.104989 4.911335 4.833389 25 C 3.994521 10.129330 7.105151 6.363903 6.258612 26 C 4.683894 11.225754 8.459478 7.314420 7.182358 27 C 6.061702 12.426877 9.475479 8.653148 8.510476 28 C 6.775386 12.649282 9.338807 9.149881 9.017412 29 C 6.321586 11.690242 8.131815 8.412889 8.304010 30 C 5.015171 10.408639 6.929516 7.030527 6.938250 31 C 8.194976 13.972522 10.580020 10.570036 10.429324 32 H 8.226589 5.097090 5.261405 5.564447 6.124346 33 H 4.968955 5.615584 5.560643 2.738084 3.478333 34 H 4.899546 2.568742 4.528760 2.398166 2.103566 35 H 8.327676 2.606349 4.549188 6.100945 5.915375 36 H 3.773658 6.174572 2.230337 3.378939 3.574176 37 H 2.433365 9.536655 7.704595 5.235917 5.114184 38 H 4.384779 11.241054 8.836400 7.151866 7.014212 39 H 6.748967 13.292679 10.501980 9.439027 9.284171 40 H 7.160065 12.050828 8.268734 9.046859 8.947532 41 H 4.963985 9.712564 5.987064 6.593651 6.530202 42 H 4.808897 6.173781 2.390951 3.301565 4.062849 43 H 3.740275 6.585421 3.941157 2.493598 3.425206 6 7 8 9 10 6 N 0.000000 7 N 2.278208 0.000000 8 N 2.197511 1.361718 0.000000 9 N 7.976169 6.870789 6.005210 0.000000 10 N 15.530980 14.280524 13.487919 7.607548 0.000000 11 C 1.360809 1.324539 2.080776 7.943027 15.447388 12 C 1.318390 2.220800 1.354212 6.788915 14.306305 13 C 3.599054 2.427918 1.439986 4.637634 12.060986 14 C 4.291894 3.343916 2.475097 3.783119 11.381053 15 C 4.259734 3.134168 2.848590 4.754047 12.201447 16 C 4.062306 3.594119 3.374737 5.749583 13.160489 17 C 4.611432 4.109136 4.300309 6.867141 14.091244 18 C 5.313978 4.280449 4.782729 7.143060 14.129990 19 C 5.404780 3.850131 4.371343 6.355481 13.250703 20 C 4.937249 3.262833 3.456840 5.165963 12.287717 21 C 5.731512 4.552815 3.767168 2.384935 9.940214 22 C 6.703581 5.776403 4.818932 1.340535 8.905307 23 C 8.427935 7.898827 6.754975 2.312993 7.767779 24 C 8.832097 7.946535 6.953908 1.346578 6.863478 25 C 10.248597 9.244061 8.310734 2.433654 5.397960 26 C 11.249015 10.409203 9.390887 3.717987 4.835268 27 C 12.566755 11.627998 10.658013 4.857436 3.513211 28 C 12.980209 11.819564 10.972859 5.062502 2.593913 29 C 12.127288 10.809816 10.066715 4.209339 3.518322 30 C 10.758604 9.491324 8.717750 2.825154 4.839549 31 C 14.379919 13.165366 12.350762 6.456132 1.168414 32 H 2.148971 2.097444 3.122355 8.874326 16.342542 33 H 2.149904 3.246131 2.137302 6.607047 14.029586 34 H 3.896459 4.001658 3.508684 5.917523 13.348626 35 H 6.079881 5.140993 5.767073 8.111829 14.908454 36 H 6.249836 4.722673 4.207706 2.556778 9.733670 37 H 9.148927 8.794703 7.593400 3.348667 7.698293 38 H 11.090637 10.463434 9.353224 4.074388 5.638164 39 H 13.367457 12.533207 11.512537 5.823721 3.488864 40 H 12.628634 11.160927 10.528139 4.848583 3.496738 41 H 10.158202 8.744726 8.081163 2.451784 5.663350 42 H 4.220975 2.498143 2.052194 4.715501 11.896864 43 H 4.019312 3.255589 2.082910 4.520097 11.764064 11 12 13 14 15 11 C 0.000000 12 C 2.083366 0.000000 13 C 3.458511 2.528453 0.000000 14 C 4.250137 3.245980 1.548848 0.000000 15 C 3.937746 3.615225 2.528783 1.563127 0.000000 16 C 3.952145 3.671159 3.510186 2.561402 1.395991 17 C 4.281058 4.578739 4.634783 3.837043 2.406003 18 C 4.636325 5.347606 5.023325 4.369188 2.809061 19 C 4.567761 5.247981 4.347396 3.823435 2.384290 20 C 4.235963 4.480961 3.122916 2.573712 1.395064 21 C 5.605173 4.642650 2.502690 1.475126 2.479200 22 C 6.762985 5.507458 3.522772 2.569386 3.709642 23 C 8.756234 7.150574 5.541221 4.742987 5.972426 24 C 8.951039 7.585183 5.612742 4.796231 5.884636 25 C 10.305278 9.005898 6.929710 6.158345 7.158697 26 C 11.417507 9.973866 8.039874 7.296545 8.371693 27 C 12.680368 11.296921 9.278486 8.555031 9.570229 28 C 12.949605 11.747760 9.557871 8.844386 9.729729 29 C 11.983443 10.941630 8.647002 7.933689 8.709865 30 C 10.642268 9.571983 7.306175 6.561193 7.378109 31 C 14.317774 13.151971 10.927995 10.234652 11.080851 32 H 1.080961 3.125820 4.444050 5.194239 4.668430 33 H 3.144926 1.080648 2.860444 3.378155 4.049282 34 H 4.151713 3.435523 3.727807 2.773532 2.168886 35 H 5.358692 6.267416 6.086236 5.455030 3.893554 36 H 5.893890 5.272441 2.961147 2.194495 2.699543 37 H 9.584845 7.865076 6.441842 5.691802 6.940798 38 H 11.387216 9.798983 8.067074 7.337612 8.499945 39 H 13.550760 12.081791 10.154542 9.445104 10.504254 40 H 12.376741 11.488758 9.114364 8.430155 9.081752 41 H 9.932534 9.027505 6.680750 5.942865 6.631912 42 H 3.749358 3.347611 1.089159 2.178740 2.839285 43 H 4.135837 2.798596 1.094356 2.152201 3.465368 16 17 18 19 20 16 C 0.000000 17 C 1.388968 0.000000 18 C 2.432723 1.398745 0.000000 19 C 2.744691 2.358304 1.369802 0.000000 20 C 2.404477 2.756183 2.408594 1.364640 0.000000 21 C 3.617377 4.783349 5.101003 4.340189 3.042714 22 C 4.640834 5.864814 6.303415 5.627696 4.379490 23 C 6.652822 7.923947 8.541355 7.996739 6.786790 24 C 6.751434 7.926276 8.326199 7.624133 6.436483 25 C 8.064912 9.168650 9.458591 8.690626 7.556529 26 C 9.195076 10.338753 10.720533 10.012705 8.869159 27 C 10.428323 11.520684 11.818372 11.063518 9.960872 28 C 10.673984 11.672358 11.806729 10.963268 9.928236 29 C 9.720094 10.652234 10.675401 9.771220 8.776129 30 C 8.387617 9.366322 9.452124 8.570735 7.521347 31 C 12.034589 12.992994 13.070463 12.204692 11.211651 32 H 4.580235 4.602350 4.773573 4.807674 4.752690 33 H 4.046265 5.112569 6.039040 5.979619 5.112872 34 H 1.083274 2.133559 3.400990 3.826163 3.397894 35 H 3.405188 2.151925 1.087719 2.171526 3.406093 36 H 3.988230 4.939330 4.954684 3.976973 2.728877 37 H 7.525675 8.808468 9.502663 9.018913 7.820058 38 H 9.225954 10.430465 10.944491 10.323176 9.150083 39 H 11.313937 12.431826 12.788785 12.071496 10.958461 40 H 10.135516 10.974282 10.862650 9.900060 8.986424 41 H 7.705439 8.613030 8.588762 7.645834 6.634704 42 H 4.030870 4.975991 5.064507 4.143196 2.924199 43 H 4.363731 5.584130 6.073172 5.418303 4.157657 21 22 23 24 25 21 C 0.000000 22 C 1.382829 0.000000 23 C 3.807973 2.441688 0.000000 24 C 3.538703 2.229788 1.396259 0.000000 25 C 4.808679 3.602238 2.541601 1.465706 0.000000 26 C 6.031908 4.733996 3.009339 2.505117 1.402238 27 C 7.228445 5.988959 4.393184 3.773909 2.423874 28 C 7.426439 6.336505 5.213563 4.269579 2.804051 29 C 6.473320 5.543348 4.960287 3.754499 2.422626 30 C 5.108042 4.159717 3.787556 2.477550 1.402797 31 C 8.801883 7.745987 6.613606 5.695066 4.229550 32 H 6.513652 7.728089 9.786819 9.930594 11.262984 33 H 4.681404 5.298417 6.622749 7.235013 8.677918 34 H 3.915261 4.713355 6.435107 6.754219 8.129896 35 H 6.147211 7.326908 9.539813 9.294149 10.379682 36 H 1.084710 2.084450 4.471637 3.877565 4.926721 37 H 4.855712 3.505727 1.081498 2.230419 2.926808 38 H 6.211663 4.846705 2.695963 2.737730 2.163630 39 H 8.166979 6.881821 5.049763 4.652257 3.408890 40 H 6.955124 6.185665 5.908646 4.625150 3.407914 41 H 4.467853 3.759605 4.057816 2.662069 2.144749 42 H 2.694785 3.823246 5.978440 5.810386 6.999545 43 H 2.795289 3.427579 5.073201 5.295612 6.614563 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413293 1.403196 0.000000 29 C 2.786764 2.425421 1.403380 0.000000 30 C 2.414752 2.789311 2.414762 1.384233 0.000000 31 C 3.716041 2.450909 1.425500 2.453906 3.718825 32 H 12.409215 13.653901 13.870672 12.858253 11.532517 33 H 9.531496 10.883863 11.452349 10.756574 9.387126 34 H 9.147970 10.434825 10.818353 9.975815 8.623663 35 H 11.645268 12.707246 12.645850 11.492270 10.312573 36 H 6.259133 7.329077 7.320333 6.219084 4.920732 37 H 2.869324 4.201361 5.257543 5.291705 4.306564 38 H 1.086140 2.132579 3.391583 3.872850 3.404751 39 H 2.149308 1.084884 2.155722 3.406736 3.874166 40 H 3.871773 3.406425 2.155341 1.085042 2.148653 41 H 3.391928 3.873891 3.403617 2.150644 1.084722 42 H 8.191469 9.343527 9.474821 8.466644 7.180661 43 H 7.607419 8.865452 9.253785 8.458916 7.132422 31 32 33 34 35 31 C 0.000000 32 H 15.223764 0.000000 33 H 12.867805 4.159216 0.000000 34 H 12.205410 4.867623 3.559221 0.000000 35 H 13.874468 5.310389 6.986184 4.278659 0.000000 36 H 8.633254 6.699959 5.481269 4.525581 5.944672 37 H 6.584748 10.633768 7.229498 7.203328 10.493767 38 H 4.581516 12.412185 9.250807 9.052680 11.894965 39 H 2.668646 14.545027 11.602347 11.253778 13.682788 40 H 2.672415 13.198379 11.391162 10.490908 11.624021 41 H 4.601543 10.774712 8.954094 8.053824 9.429292 42 H 10.795659 4.591237 3.844301 4.479649 6.087685 43 H 10.628198 5.166198 2.784490 4.380353 7.143735 36 37 38 39 40 36 H 0.000000 37 H 5.550470 0.000000 38 H 6.612448 2.186700 0.000000 39 H 8.333538 4.645579 2.459831 0.000000 40 H 6.542501 6.319635 4.957827 4.299315 0.000000 41 H 4.101261 4.788570 4.294772 4.958770 2.488038 42 H 2.746040 6.938669 8.348531 10.270710 8.821899 43 H 3.417329 5.881401 7.543682 9.679061 9.012355 41 42 43 41 H 0.000000 42 H 6.455246 0.000000 43 H 6.637207 1.785301 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): 0.3466195 0.0570329 0.0542723 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 2810.7527789180 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7493407313 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1754.59598540 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0064 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 0.000002544 0.000000418 0.000000921 2 9 0.000000804 -0.000004754 -0.000000133 3 9 -0.000002838 0.000000030 -0.000000916 4 8 0.000002198 -0.000000237 0.000000684 5 1 0.000002267 -0.000001323 0.000000648 6 7 0.000002254 0.000001184 0.000000821 7 7 -0.000000393 0.000001488 0.000000033 8 7 0.000000840 0.000001671 0.000000394 9 7 -0.000000342 0.000000255 -0.000000064 10 7 -0.000002667 0.000000950 -0.000000824 11 6 0.000000508 0.000001127 0.000000321 12 6 0.000002098 0.000001451 0.000000748 13 6 0.000000337 0.000001776 0.000000204 14 6 0.000000420 0.000000029 0.000000203 15 6 -0.000000315 -0.000001410 -0.000000158 16 6 0.000000611 -0.000002472 0.000000008 17 6 -0.000000153 -0.000003572 -0.000000365 18 6 -0.000001758 -0.000003718 -0.000000874 19 6 -0.000002607 -0.000002179 -0.000001045 20 6 -0.000001949 -0.000001210 -0.000000701 21 6 -0.000000272 0.000000100 -0.000000096 22 6 0.000000478 0.000000227 0.000000179 23 6 0.000002261 0.000000607 0.000000717 24 6 0.000000616 0.000000465 0.000000220 25 6 -0.000000065 0.000000597 0.000000037 26 6 0.000000886 0.000000856 0.000000355 27 6 0.000000231 0.000000922 0.000000126 28 6 -0.000001419 0.000000770 -0.000000418 29 6 -0.000002378 0.000000546 -0.000000737 30 6 -0.000001695 0.000000439 -0.000000518 31 6 -0.000002114 0.000000925 -0.000000553 32 1 0.000000051 0.000000999 0.000000097 33 1 0.000003287 0.000001559 0.000001190 34 1 0.000001882 -0.000002526 0.000000409 35 1 -0.000002295 -0.000004560 -0.000001132 36 1 -0.000001557 0.000000099 -0.000000496 37 1 0.000003212 0.000000791 0.000001062 38 1 0.000002149 0.000001020 0.000000782 39 1 0.000000957 0.000001165 0.000000398 40 1 -0.000003645 0.000000418 -0.000001143 41 1 -0.000002427 0.000000248 -0.000000767 42 1 -0.000000966 0.000002182 -0.000000156 43 1 0.000000967 0.000002647 0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004754 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000027 Search for a local minimum. Step number 26 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 DE= -1.91D-11 DEPred=-1.06D-12 R= 1.81D+01 Trust test= 1.81D+01 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00099 0.00297 0.00647 0.00798 0.01061 Eigenvalues --- 0.01277 0.01530 0.01536 0.01726 0.01800 Eigenvalues --- 0.01827 0.01914 0.02000 0.02041 0.02046 Eigenvalues --- 0.02120 0.02127 0.02139 0.02169 0.02173 Eigenvalues --- 0.02174 0.02188 0.02205 0.02213 0.02253 Eigenvalues --- 0.02280 0.02307 0.02325 0.02439 0.02457 Eigenvalues --- 0.02490 0.03800 0.04393 0.04909 0.05129 Eigenvalues --- 0.05376 0.06266 0.06685 0.06899 0.07651 Eigenvalues --- 0.08078 0.08364 0.09072 0.13107 0.14228 Eigenvalues --- 0.14845 0.15749 0.15963 0.15996 0.16001 Eigenvalues --- 0.16005 0.16013 0.16020 0.16056 0.16584 Eigenvalues --- 0.17038 0.17753 0.21391 0.22046 0.22578 Eigenvalues --- 0.22789 0.22969 0.23311 0.23667 0.23881 Eigenvalues --- 0.23978 0.24756 0.24805 0.24953 0.25013 Eigenvalues --- 0.25095 0.25133 0.25464 0.26154 0.26294 Eigenvalues --- 0.27452 0.28679 0.30683 0.33120 0.34144 Eigenvalues --- 0.34832 0.34895 0.34977 0.35051 0.35101 Eigenvalues --- 0.35149 0.35186 0.35407 0.35648 0.35727 Eigenvalues --- 0.35790 0.36389 0.37060 0.37433 0.39739 Eigenvalues --- 0.40617 0.41503 0.41814 0.42062 0.42294 Eigenvalues --- 0.44630 0.44687 0.45182 0.45289 0.45607 Eigenvalues --- 0.46400 0.46588 0.46758 0.46835 0.48331 Eigenvalues --- 0.49898 0.50942 0.51414 0.53007 0.53221 Eigenvalues --- 0.53370 0.54025 0.55041 0.56020 0.58165 Eigenvalues --- 0.58445 0.65772 1.22547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.03840889D-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= 9.90964609D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000276 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 3.38971 -0.00000 0.00000 -0.00000 -0.00000 3.38971 R2 3.21366 -0.00000 0.00000 -0.00000 -0.00000 3.21366 R3 2.53854 0.00000 0.00000 0.00000 0.00000 2.53854 R4 2.57171 0.00000 0.00000 0.00000 0.00000 2.57171 R5 1.82586 0.00000 0.00000 0.00000 0.00000 1.82586 R6 2.68568 0.00000 0.00000 0.00000 0.00000 2.68568 R7 2.57156 -0.00000 0.00000 -0.00000 -0.00000 2.57156 R8 2.49140 -0.00000 0.00000 -0.00000 -0.00000 2.49140 R9 2.57327 -0.00000 0.00000 -0.00000 -0.00000 2.57327 R10 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R11 2.55909 0.00000 0.00000 0.00000 0.00000 2.55909 R12 2.72118 -0.00000 0.00000 -0.00000 -0.00000 2.72118 R13 2.53324 -0.00000 0.00000 0.00000 0.00000 2.53324 R14 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R15 2.20798 -0.00000 0.00000 -0.00000 -0.00000 2.20798 R16 2.04272 0.00000 0.00000 -0.00000 -0.00000 2.04272 R17 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.92690 0.00000 0.00000 0.00000 0.00000 2.92690 R19 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R20 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 R21 2.95388 0.00000 0.00000 0.00000 0.00000 2.95388 R22 2.78758 -0.00000 0.00000 -0.00000 -0.00000 2.78758 R23 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.62477 0.00000 0.00000 0.00000 0.00000 2.62477 R26 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R27 2.64325 0.00000 0.00000 -0.00000 -0.00000 2.64325 R28 2.58855 0.00000 0.00000 0.00000 0.00000 2.58855 R29 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R30 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R31 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R32 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R33 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R34 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R35 2.76978 -0.00000 0.00000 0.00000 0.00000 2.76978 R36 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R37 2.65090 -0.00000 0.00000 0.00000 0.00000 2.65090 R38 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R39 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 R40 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R41 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R42 2.65200 0.00000 0.00000 0.00000 0.00000 2.65200 R43 2.69381 0.00000 0.00000 0.00000 0.00000 2.69381 R44 2.61582 0.00000 0.00000 0.00000 0.00000 2.61582 R45 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R46 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 A1 1.54658 -0.00000 0.00000 -0.00000 -0.00000 1.54658 A2 1.88043 -0.00000 0.00000 -0.00000 -0.00000 1.88043 A3 1.78150 -0.00000 0.00000 -0.00000 -0.00000 1.78150 A4 1.77201 -0.00000 0.00000 -0.00000 -0.00000 1.77201 A5 1.91478 0.00000 0.00000 0.00000 0.00000 1.91478 A6 2.09619 -0.00000 0.00000 -0.00000 -0.00000 2.09619 A7 2.26182 0.00000 0.00000 -0.00000 -0.00000 2.26182 A8 1.95752 -0.00000 0.00000 -0.00000 -0.00000 1.95752 A9 2.02574 0.00000 0.00000 0.00000 0.00000 2.02574 A10 2.14493 -0.00000 0.00000 -0.00000 -0.00000 2.14493 A11 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A12 1.93054 0.00000 0.00000 -0.00000 -0.00000 1.93054 A13 2.21714 -0.00000 0.00000 0.00000 0.00000 2.21714 A14 2.13551 0.00000 0.00000 -0.00000 -0.00000 2.13551 A15 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A16 1.87905 0.00000 0.00000 0.00000 0.00000 1.87905 A17 1.91628 0.00000 0.00000 0.00000 0.00000 1.91628 A18 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A19 1.88119 -0.00000 0.00000 -0.00000 -0.00000 1.88119 A20 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.81882 -0.00000 0.00000 -0.00000 -0.00000 1.81882 A22 1.93516 0.00000 0.00000 0.00000 0.00000 1.93516 A23 1.95328 -0.00000 0.00000 -0.00000 -0.00000 1.95328 A24 1.89718 -0.00000 0.00000 0.00000 0.00000 1.89718 A25 1.94929 0.00000 0.00000 0.00000 0.00000 1.94929 A26 1.90830 0.00000 0.00000 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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=-3.077200D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230123 5.346592 7.787062 2 9 0 0.044595 7.361132 1.091959 3 9 0 2.852946 10.172274 4.829953 4 8 0 2.580947 5.935969 5.060871 5 1 0 1.628467 5.775188 5.082715 6 7 0 4.896322 6.187611 1.610499 7 7 0 4.767675 8.224569 2.622666 8 7 0 4.642578 7.220195 3.533632 9 7 0 1.795034 7.723320 8.796797 10 7 0 0.017606 9.123945 16.059977 11 6 0 4.921363 7.543457 1.497113 12 6 0 4.707263 6.022590 2.904785 13 6 0 4.300496 7.522336 4.899373 14 6 0 2.785919 7.338368 5.166102 15 6 0 1.986102 8.102624 4.061760 16 6 0 1.302772 7.385211 3.078313 17 6 0 0.705279 8.066007 2.025341 18 6 0 0.725487 9.462672 1.951796 19 6 0 1.431303 10.122476 2.922796 20 6 0 2.069493 9.490730 3.950343 21 6 0 2.399721 7.853148 6.493449 22 6 0 2.121192 7.130932 7.639329 23 6 0 1.842914 5.500859 9.435788 24 6 0 1.649017 6.835198 9.798391 25 6 0 1.301698 7.304429 11.142819 26 6 0 1.168677 6.418324 12.221427 27 6 0 0.839128 6.880604 13.484094 28 6 0 0.634547 8.252539 13.695993 29 6 0 0.766877 9.146657 12.622440 30 6 0 1.096523 8.674450 11.363688 31 6 0 0.295515 8.732448 14.994760 32 1 0 5.066011 8.051124 0.553806 33 1 0 4.612802 5.085403 3.434462 34 1 0 1.287357 6.302051 3.074968 35 1 0 0.151294 9.963946 1.175807 36 1 0 2.333620 8.929781 6.607850 37 1 0 1.765728 4.623691 10.063686 38 1 0 1.326491 5.353364 12.077713 39 1 0 0.738171 6.190136 14.314778 40 1 0 0.608866 10.207246 12.788273 41 1 0 1.201758 9.356340 10.526686 42 1 0 4.592829 8.553532 5.092874 43 1 0 4.842492 6.852526 5.574065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325251 0.000000 3 F 5.693822 5.455452 0.000000 4 O 2.811149 4.921020 4.251304 0.000000 5 H 2.803423 4.577117 4.571389 0.966202 0.000000 6 N 6.779813 5.018494 5.515234 4.162854 4.785942 7 N 6.433732 5.039451 3.511674 3.995537 4.680377 8 N 5.236602 5.207981 3.687547 2.869149 3.684096 9 N 2.618722 7.909472 4.780419 4.215380 4.197305 10 N 9.359741 15.071490 11.629772 11.735172 11.589191 11 C 7.185572 4.896964 4.721954 4.556527 5.179428 12 C 5.516324 5.178658 4.936055 3.029427 3.779360 13 C 4.166420 5.712711 3.020330 2.345099 3.197792 14 C 3.338490 4.910602 2.854559 1.421201 1.946838 15 C 4.640381 3.624773 2.371706 2.458955 2.566556 16 C 5.214237 2.351423 3.638545 2.768496 2.591501 17 C 6.551168 1.343337 4.112746 4.155675 3.930351 18 C 7.297696 2.370528 3.648754 5.054375 4.920930 19 C 6.863546 3.591649 2.379243 4.839410 4.858295 20 C 5.649787 4.099482 1.360888 3.759147 3.909222 21 C 2.825778 5.913103 2.889806 2.400146 2.627341 22 C 1.793755 6.872649 4.204500 2.878847 2.935489 23 C 1.700596 8.735791 6.637469 4.458017 4.366978 24 C 2.568867 8.868637 6.104989 4.911334 4.833389 25 C 3.994521 10.129329 7.105152 6.363903 6.258612 26 C 4.683894 11.225751 8.459479 7.314420 7.182356 27 C 6.061702 12.426874 9.475480 8.653148 8.510475 28 C 6.775386 12.649281 9.338808 9.149880 9.017412 29 C 6.321586 11.690242 8.131815 8.412888 8.304011 30 C 5.015171 10.408639 6.929516 7.030527 6.938250 31 C 8.194976 13.972521 10.580021 10.570036 10.429324 32 H 8.226588 5.097089 5.261404 5.564446 6.124345 33 H 4.968955 5.615584 5.560643 2.738084 3.478332 34 H 4.899545 2.568742 4.528760 2.398166 2.103565 35 H 8.327675 2.606349 4.549188 6.100946 5.915374 36 H 3.773658 6.174572 2.230337 3.378939 3.574176 37 H 2.433365 9.536654 7.704595 5.235916 5.114183 38 H 4.384779 11.241049 8.836401 7.151865 7.014210 39 H 6.748967 13.292675 10.501981 9.439027 9.284170 40 H 7.160065 12.050830 8.268734 9.046859 8.947533 41 H 4.963985 9.712567 5.987064 6.593651 6.530203 42 H 4.808897 6.173781 2.390951 3.301565 4.062849 43 H 3.740276 6.585421 3.941157 2.493597 3.425206 6 7 8 9 10 6 N 0.000000 7 N 2.278208 0.000000 8 N 2.197511 1.361718 0.000000 9 N 7.976169 6.870789 6.005210 0.000000 10 N 15.530980 14.280524 13.487919 7.607548 0.000000 11 C 1.360809 1.324539 2.080776 7.943027 15.447388 12 C 1.318390 2.220800 1.354212 6.788915 14.306305 13 C 3.599054 2.427917 1.439986 4.637634 12.060986 14 C 4.291894 3.343916 2.475097 3.783119 11.381053 15 C 4.259734 3.134167 2.848590 4.754046 12.201447 16 C 4.062305 3.594118 3.374737 5.749583 13.160489 17 C 4.611432 4.109135 4.300309 6.867140 14.091243 18 C 5.313978 4.280449 4.782729 7.143060 14.129989 19 C 5.404780 3.850131 4.371343 6.355481 13.250703 20 C 4.937249 3.262832 3.456840 5.165964 12.287718 21 C 5.731512 4.552814 3.767168 2.384935 9.940214 22 C 6.703581 5.776402 4.818932 1.340535 8.905307 23 C 8.427934 7.898826 6.754975 2.312993 7.767779 24 C 8.832097 7.946535 6.953908 1.346578 6.863478 25 C 10.248597 9.244061 8.310735 2.433654 5.397960 26 C 11.249016 10.409203 9.390888 3.717987 4.835268 27 C 12.566755 11.627999 10.658014 4.857436 3.513211 28 C 12.980209 11.819564 10.972859 5.062502 2.593913 29 C 12.127287 10.809815 10.066714 4.209339 3.518322 30 C 10.758603 9.491324 8.717749 2.825154 4.839549 31 C 14.379919 13.165366 12.350762 6.456132 1.168414 32 H 2.148971 2.097444 3.122355 8.874325 16.342542 33 H 2.149904 3.246131 2.137302 6.607047 14.029586 34 H 3.896459 4.001657 3.508684 5.917522 13.348626 35 H 6.079881 5.140992 5.767073 8.111829 14.908454 36 H 6.249836 4.722672 4.207706 2.556778 9.733670 37 H 9.148926 8.794703 7.593399 3.348667 7.698293 38 H 11.090638 10.463436 9.353225 4.074388 5.638164 39 H 13.367458 12.533208 11.512538 5.823721 3.488864 40 H 12.628633 11.160925 10.528138 4.848583 3.496738 41 H 10.158201 8.744724 8.081161 2.451784 5.663350 42 H 4.220975 2.498143 2.052194 4.715502 11.896864 43 H 4.019312 3.255589 2.082910 4.520098 11.764065 11 12 13 14 15 11 C 0.000000 12 C 2.083366 0.000000 13 C 3.458510 2.528453 0.000000 14 C 4.250137 3.245980 1.548848 0.000000 15 C 3.937745 3.615224 2.528784 1.563127 0.000000 16 C 3.952144 3.671158 3.510186 2.561402 1.395991 17 C 4.281057 4.578738 4.634783 3.837043 2.406003 18 C 4.636324 5.347605 5.023325 4.369188 2.809061 19 C 4.567760 5.247981 4.347396 3.823436 2.384291 20 C 4.235962 4.480961 3.122916 2.573712 1.395064 21 C 5.605173 4.642650 2.502690 1.475126 2.479200 22 C 6.762984 5.507458 3.522772 2.569386 3.709641 23 C 8.756233 7.150573 5.541222 4.742986 5.972426 24 C 8.951039 7.585183 5.612742 4.796231 5.884636 25 C 10.305278 9.005898 6.929711 6.158345 7.158696 26 C 11.417508 9.973866 8.039876 7.296545 8.371692 27 C 12.680368 11.296922 9.278488 8.555030 9.570228 28 C 12.949605 11.747760 9.557871 8.844386 9.729729 29 C 11.983442 10.941629 8.647002 7.933688 8.709865 30 C 10.642268 9.571983 7.306175 6.561193 7.378109 31 C 14.317774 13.151971 10.927995 10.234652 11.080851 32 H 1.080961 3.125820 4.444050 5.194238 4.668429 33 H 3.144926 1.080648 2.860444 3.378155 4.049282 34 H 4.151712 3.435522 3.727807 2.773532 2.168886 35 H 5.358691 6.267416 6.086237 5.455030 3.893554 36 H 5.893890 5.272440 2.961147 2.194495 2.699543 37 H 9.584845 7.865076 6.441842 5.691801 6.940797 38 H 11.387217 9.798985 8.067076 7.337612 8.499943 39 H 13.550761 12.081792 10.154544 9.445104 10.504253 40 H 12.376740 11.488756 9.114363 8.430155 9.081753 41 H 9.932532 9.027504 6.680749 5.942865 6.631913 42 H 3.749358 3.347611 1.089159 2.178740 2.839285 43 H 4.135837 2.798596 1.094356 2.152201 3.465368 16 17 18 19 20 16 C 0.000000 17 C 1.388968 0.000000 18 C 2.432723 1.398745 0.000000 19 C 2.744691 2.358304 1.369802 0.000000 20 C 2.404477 2.756183 2.408594 1.364640 0.000000 21 C 3.617377 4.783349 5.101003 4.340190 3.042715 22 C 4.640834 5.864813 6.303414 5.627696 4.379490 23 C 6.652821 7.923946 8.541354 7.996739 6.786790 24 C 6.751433 7.926275 8.326198 7.624133 6.436483 25 C 8.064911 9.168649 9.458591 8.690625 7.556529 26 C 9.195074 10.338751 10.720531 10.012704 8.869158 27 C 10.428321 11.520682 11.818371 11.063518 9.960872 28 C 10.673983 11.672357 11.806729 10.963269 9.928236 29 C 9.720094 10.652234 10.675402 9.771221 8.776130 30 C 8.387617 9.366323 9.452125 8.570736 7.521348 31 C 12.034589 12.992994 13.070463 12.204692 11.211652 32 H 4.580234 4.602349 4.773572 4.807673 4.752689 33 H 4.046265 5.112569 6.039039 5.979619 5.112872 34 H 1.083274 2.133559 3.400990 3.826163 3.397895 35 H 3.405188 2.151924 1.087719 2.171526 3.406093 36 H 3.988230 4.939331 4.954684 3.976974 2.728877 37 H 7.525674 8.808467 9.502662 9.018913 7.820058 38 H 9.225951 10.430462 10.944488 10.323174 9.150082 39 H 11.313935 12.431823 12.788783 12.071495 10.958460 40 H 10.135517 10.974283 10.862652 9.900061 8.986424 41 H 7.705441 8.613032 8.588764 7.645835 6.634705 42 H 4.030870 4.975991 5.064508 4.143196 2.924199 43 H 4.363731 5.584130 6.073172 5.418304 4.157658 21 22 23 24 25 21 C 0.000000 22 C 1.382829 0.000000 23 C 3.807973 2.441688 0.000000 24 C 3.538703 2.229788 1.396259 0.000000 25 C 4.808679 3.602238 2.541601 1.465706 0.000000 26 C 6.031908 4.733996 3.009339 2.505117 1.402238 27 C 7.228445 5.988959 4.393184 3.773909 2.423874 28 C 7.426439 6.336505 5.213563 4.269579 2.804051 29 C 6.473320 5.543348 4.960287 3.754499 2.422626 30 C 5.108042 4.159717 3.787556 2.477550 1.402797 31 C 8.801883 7.745987 6.613606 5.695066 4.229550 32 H 6.513651 7.728089 9.786818 9.930593 11.262984 33 H 4.681404 5.298417 6.622749 7.235012 8.677918 34 H 3.915261 4.713355 6.435105 6.754218 8.129895 35 H 6.147211 7.326908 9.539812 9.294148 10.379682 36 H 1.084710 2.084451 4.471637 3.877565 4.926721 37 H 4.855712 3.505727 1.081498 2.230419 2.926808 38 H 6.211663 4.846705 2.695963 2.737730 2.163630 39 H 8.166979 6.881821 5.049763 4.652257 3.408890 40 H 6.955124 6.185665 5.908647 4.625150 3.407914 41 H 4.467852 3.759605 4.057816 2.662069 2.144749 42 H 2.694786 3.823247 5.978440 5.810387 6.999546 43 H 2.795289 3.427579 5.073201 5.295612 6.614564 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413293 1.403196 0.000000 29 C 2.786764 2.425421 1.403380 0.000000 30 C 2.414752 2.789311 2.414762 1.384233 0.000000 31 C 3.716041 2.450909 1.425500 2.453906 3.718825 32 H 12.409215 13.653901 13.870671 12.858253 11.532516 33 H 9.531497 10.883863 11.452349 10.756573 9.387125 34 H 9.147968 10.434823 10.818352 9.975815 8.623664 35 H 11.645266 12.707244 12.645849 11.492271 10.312574 36 H 6.259134 7.329077 7.320333 6.219084 4.920732 37 H 2.869324 4.201361 5.257543 5.291705 4.306564 38 H 1.086140 2.132579 3.391583 3.872850 3.404751 39 H 2.149308 1.084884 2.155722 3.406736 3.874166 40 H 3.871773 3.406425 2.155341 1.085042 2.148653 41 H 3.391928 3.873891 3.403617 2.150644 1.084722 42 H 8.191471 9.343529 9.474822 8.466644 7.180661 43 H 7.607421 8.865454 9.253786 8.458915 7.132421 31 32 33 34 35 31 C 0.000000 32 H 15.223764 0.000000 33 H 12.867805 4.159216 0.000000 34 H 12.205410 4.867621 3.559221 0.000000 35 H 13.874467 5.310388 6.986184 4.278659 0.000000 36 H 8.633254 6.699959 5.481269 4.525581 5.944673 37 H 6.584748 10.633767 7.229497 7.203327 10.493765 38 H 4.581516 12.412186 9.250808 9.052677 11.894962 39 H 2.668646 14.545028 11.602348 11.253775 13.682785 40 H 2.672415 13.198378 11.391161 10.490909 11.624024 41 H 4.601543 10.774710 8.954092 8.053826 9.429295 42 H 10.795659 4.591237 3.844301 4.479649 6.087686 43 H 10.628198 5.166198 2.784490 4.380353 7.143735 36 37 38 39 40 36 H 0.000000 37 H 5.550470 0.000000 38 H 6.612449 2.186700 0.000000 39 H 8.333538 4.645579 2.459831 0.000000 40 H 6.542501 6.319635 4.957827 4.299315 0.000000 41 H 4.101261 4.788570 4.294772 4.958770 2.488038 42 H 2.746041 6.938669 8.348534 10.270713 8.821898 43 H 3.417329 5.881401 7.543685 9.679063 9.012354 41 42 43 41 H 0.000000 42 H 6.455244 0.000000 43 H 6.637204 1.785301 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): 0.3466195 0.0570328 0.0542723 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 2810.7528418950 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 2810.7494037084 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.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. SCF Done: E(RM06L) = -1754.59598540 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0064 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 0.000002579 0.000000398 0.000000838 2 9 0.000000816 -0.000004726 -0.000000103 3 9 -0.000002893 -0.000000023 -0.000000973 4 8 0.000002138 -0.000000214 0.000000659 5 1 0.000002294 -0.000001339 0.000000650 6 7 0.000002154 0.000001212 0.000000772 7 7 -0.000000355 0.000001413 -0.000000034 8 7 0.000000777 0.000001660 0.000000407 9 7 -0.000000330 0.000000295 -0.000000143 10 7 -0.000002675 0.000000970 -0.000000772 11 6 0.000000562 0.000001209 0.000000289 12 6 0.000002216 0.000001457 0.000000831 13 6 0.000000280 0.000001786 0.000000217 14 6 0.000000451 0.000000088 0.000000198 15 6 -0.000000352 -0.000001261 -0.000000233 16 6 0.000000611 -0.000002471 0.000000020 17 6 -0.000000110 -0.000003529 -0.000000348 18 6 -0.000001720 -0.000003583 -0.000000802 19 6 -0.000002626 -0.000002515 -0.000001043 20 6 -0.000001978 -0.000001190 -0.000000740 21 6 -0.000000273 0.000000124 -0.000000109 22 6 0.000000472 0.000000279 0.000000178 23 6 0.000002229 0.000000574 0.000000772 24 6 0.000000621 0.000000507 0.000000258 25 6 -0.000000062 0.000000606 0.000000039 26 6 0.000000877 0.000000862 0.000000385 27 6 0.000000216 0.000000965 0.000000153 28 6 -0.000001422 0.000000784 -0.000000382 29 6 -0.000002378 0.000000539 -0.000000705 30 6 -0.000001698 0.000000461 -0.000000521 31 6 -0.000002100 0.000000886 -0.000000655 32 1 0.000000050 0.000000985 0.000000105 33 1 0.000003287 0.000001553 0.000001194 34 1 0.000001882 -0.000002513 0.000000411 35 1 -0.000002254 -0.000004595 -0.000001077 36 1 -0.000001554 0.000000063 -0.000000497 37 1 0.000003202 0.000000699 0.000001128 38 1 0.000002160 0.000000971 0.000000771 39 1 0.000000960 0.000001154 0.000000400 40 1 -0.000003647 0.000000414 -0.000001151 41 1 -0.000002429 0.000000251 -0.000000775 42 1 -0.000000972 0.000002150 -0.000000149 43 1 0.000000992 0.000002644 0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004726 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000016 Search for a local minimum. Step number 27 out of a maximum of 200 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 27 Trust test= 0.00D+00 RLast= 9.09D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00306 0.00645 0.00788 0.01060 Eigenvalues --- 0.01272 0.01529 0.01537 0.01720 0.01800 Eigenvalues --- 0.01827 0.01915 0.02000 0.02041 0.02047 Eigenvalues --- 0.02120 0.02127 0.02143 0.02170 0.02173 Eigenvalues --- 0.02174 0.02191 0.02205 0.02213 0.02252 Eigenvalues --- 0.02282 0.02308 0.02326 0.02435 0.02457 Eigenvalues --- 0.02490 0.03788 0.04390 0.04982 0.05132 Eigenvalues --- 0.05326 0.06264 0.06689 0.06924 0.07638 Eigenvalues --- 0.08061 0.08287 0.09027 0.12967 0.13701 Eigenvalues --- 0.14820 0.15739 0.15954 0.15996 0.16002 Eigenvalues --- 0.16003 0.16013 0.16017 0.16048 0.16483 Eigenvalues --- 0.17046 0.17748 0.21384 0.22044 0.22515 Eigenvalues --- 0.22780 0.22969 0.23344 0.23666 0.23839 Eigenvalues --- 0.23966 0.24759 0.24816 0.24966 0.25007 Eigenvalues --- 0.25103 0.25156 0.25463 0.26141 0.26286 Eigenvalues --- 0.27457 0.28692 0.30702 0.33209 0.34148 Eigenvalues --- 0.34856 0.34893 0.34965 0.35051 0.35139 Eigenvalues --- 0.35154 0.35188 0.35458 0.35654 0.35738 Eigenvalues --- 0.35816 0.36442 0.37052 0.37571 0.39723 Eigenvalues --- 0.40675 0.41492 0.41831 0.42159 0.42296 Eigenvalues --- 0.44618 0.44732 0.45180 0.45306 0.45727 Eigenvalues --- 0.46315 0.46580 0.46754 0.46853 0.48300 Eigenvalues --- 0.49446 0.50638 0.51372 0.53053 0.53199 Eigenvalues --- 0.53607 0.53813 0.54890 0.55979 0.57789 Eigenvalues --- 0.58642 0.65465 1.22552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.32988681D-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= 1.21031407D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38971 0.00000 0.00000 0.00000 0.00000 3.38971 R2 3.21366 0.00000 0.00000 0.00000 0.00000 3.21366 R3 2.53854 -0.00000 0.00000 -0.00000 -0.00000 2.53854 R4 2.57171 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R5 1.82586 0.00000 0.00000 0.00000 0.00000 1.82586 R6 2.68568 0.00000 0.00000 -0.00000 -0.00000 2.68568 R7 2.57156 -0.00000 0.00000 -0.00000 -0.00000 2.57156 R8 2.49140 0.00000 0.00000 0.00000 0.00000 2.49140 R9 2.57327 0.00000 0.00000 0.00000 0.00000 2.57327 R10 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R11 2.55909 0.00000 0.00000 0.00000 0.00000 2.55909 R12 2.72118 0.00000 0.00000 0.00000 0.00000 2.72118 R13 2.53324 -0.00000 0.00000 -0.00000 -0.00000 2.53324 R14 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R15 2.20798 0.00000 0.00000 0.00000 0.00000 2.20798 R16 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R17 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.92690 0.00000 0.00000 0.00000 0.00000 2.92690 R19 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R20 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R21 2.95388 0.00000 0.00000 0.00000 0.00000 2.95388 R22 2.78758 -0.00000 0.00000 -0.00000 -0.00000 2.78758 R23 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.62477 0.00000 0.00000 0.00000 0.00000 2.62477 R26 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R27 2.64325 -0.00000 0.00000 -0.00000 -0.00000 2.64325 R28 2.58855 -0.00000 0.00000 -0.00000 -0.00000 2.58855 R29 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 R30 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R31 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R32 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R33 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R34 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R35 2.76978 0.00000 0.00000 0.00000 0.00000 2.76978 R36 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R37 2.65090 0.00000 0.00000 0.00000 0.00000 2.65090 R38 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R39 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 R40 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R41 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R42 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R43 2.69381 -0.00000 0.00000 -0.00000 -0.00000 2.69381 R44 2.61582 0.00000 0.00000 0.00000 0.00000 2.61582 R45 2.05043 -0.00000 0.00000 0.00000 0.00000 2.05043 R46 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 A1 1.54658 0.00000 0.00000 0.00000 0.00000 1.54658 A2 1.88043 0.00000 0.00000 0.00000 0.00000 1.88043 A3 1.78150 0.00000 0.00000 0.00000 0.00000 1.78150 A4 1.77201 0.00000 0.00000 0.00000 0.00000 1.77201 A5 1.91478 -0.00000 0.00000 -0.00000 -0.00000 1.91478 A6 2.09619 0.00000 0.00000 -0.00000 -0.00000 2.09619 A7 2.26182 0.00000 0.00000 0.00000 0.00000 2.26182 A8 1.95752 0.00000 0.00000 0.00000 0.00000 1.95752 A9 2.02574 0.00000 0.00000 -0.00000 -0.00000 2.02574 A10 2.14493 -0.00000 0.00000 -0.00000 -0.00000 2.14493 A11 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A12 1.93054 -0.00000 0.00000 0.00000 0.00000 1.93054 A13 2.21714 0.00000 0.00000 0.00000 0.00000 2.21714 A14 2.13551 0.00000 0.00000 -0.00000 -0.00000 2.13551 A15 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A16 1.87905 -0.00000 0.00000 -0.00000 -0.00000 1.87905 A17 1.91628 -0.00000 0.00000 -0.00000 -0.00000 1.91628 A18 1.92232 -0.00000 0.00000 0.00000 0.00000 1.92232 A19 1.88119 -0.00000 0.00000 -0.00000 -0.00000 1.88119 A20 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.81882 -0.00000 0.00000 -0.00000 -0.00000 1.81882 A22 1.93516 -0.00000 0.00000 -0.00000 -0.00000 1.93516 A23 1.95328 0.00000 0.00000 0.00000 0.00000 1.95328 A24 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A25 1.94929 0.00000 0.00000 0.00000 0.00000 1.94929 A26 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A27 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A28 2.10869 0.00000 0.00000 -0.00000 -0.00000 2.10869 A29 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A30 2.08603 -0.00000 0.00000 -0.00000 -0.00000 2.08603 A31 2.12116 0.00000 0.00000 -0.00000 -0.00000 2.12116 A32 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A33 2.07273 0.00000 0.00000 0.00000 0.00000 2.07273 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A36 2.03883 -0.00000 0.00000 -0.00000 -0.00000 2.03883 A37 2.08294 -0.00000 0.00000 -0.00000 -0.00000 2.08294 A38 2.16004 0.00000 0.00000 0.00000 0.00000 2.16004 A39 2.15525 0.00000 0.00000 0.00000 0.00000 2.15525 A40 2.07271 -0.00000 0.00000 0.00000 0.00000 2.07271 A41 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A42 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A43 2.23459 0.00000 0.00000 0.00000 0.00000 2.23459 A44 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A45 2.00283 -0.00000 0.00000 -0.00000 -0.00000 2.00283 A46 1.96411 -0.00000 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0.00000 -0.00000 -0.00000 -2.93651 D47 -1.81088 0.00000 0.00000 -0.00000 -0.00000 -1.81088 D48 1.31500 0.00000 0.00000 -0.00000 -0.00000 1.31500 D49 2.37187 -0.00000 0.00000 -0.00000 -0.00000 2.37187 D50 -0.78544 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D51 -3.03065 -0.00000 0.00000 0.00000 0.00000 -3.03065 D52 0.03131 -0.00000 0.00000 0.00000 0.00000 0.03131 D53 -0.01714 0.00000 0.00000 0.00000 0.00000 -0.01714 D54 3.04483 0.00000 0.00000 0.00000 0.00000 3.04483 D55 -0.00978 0.00000 0.00000 0.00000 0.00000 -0.00978 D56 3.06604 -0.00000 0.00000 -0.00000 -0.00000 3.06604 D57 -3.02194 0.00000 0.00000 0.00000 0.00000 -3.02194 D58 0.05387 -0.00000 0.00000 -0.00000 -0.00000 0.05387 D59 -3.13448 0.00000 0.00000 0.00000 0.00000 -3.13448 D60 -0.04462 -0.00000 0.00000 -0.00000 -0.00000 -0.04462 D61 0.08455 0.00000 0.00000 0.00000 0.00000 0.08455 D62 -3.10877 -0.00000 0.00000 -0.00000 -0.00000 -3.10877 D63 -3.12655 -0.00000 0.00000 -0.00000 -0.00000 -3.12655 D64 0.06923 -0.00000 0.00000 -0.00000 -0.00000 0.06923 D65 0.06723 0.00000 0.00000 0.00000 0.00000 0.06723 D66 -3.02018 0.00000 0.00000 0.00000 0.00000 -3.02018 D67 -0.02960 -0.00000 0.00000 -0.00000 -0.00000 -0.02960 D68 3.05518 -0.00000 0.00000 -0.00000 -0.00000 3.05518 D69 3.04337 -0.00000 0.00000 -0.00000 -0.00000 3.04337 D70 -0.03051 0.00000 0.00000 0.00000 0.00000 -0.03051 D71 0.04292 0.00000 0.00000 0.00000 0.00000 0.04292 D72 3.12683 0.00000 0.00000 0.00000 0.00000 3.12683 D73 -3.08328 0.00000 0.00000 0.00000 0.00000 -3.08328 D74 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D75 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D76 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D77 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D78 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D79 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D80 0.02414 -0.00000 0.00000 -0.00000 -0.00000 0.02414 D81 0.03328 0.00000 0.00000 -0.00000 -0.00000 0.03328 D82 -3.10911 0.00000 0.00000 -0.00000 -0.00000 -3.10911 D83 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D84 0.00377 0.00000 0.00000 -0.00000 -0.00000 0.00377 D85 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D86 -3.13703 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D87 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D88 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D89 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D90 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D92 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D93 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D94 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D95 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D100 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D102 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D105 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D106 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 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=-9.232254D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7938 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7006 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3433 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3609 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9662 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4212 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3184 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3617 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3245 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3542 -DE/DX = 0.0 ! ! R12 R(8,13) 1.44 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3405 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3466 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1684 -DE/DX = 0.0 ! ! R16 R(11,32) 1.081 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0806 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5488 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0892 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0944 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5631 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4751 -DE/DX = 0.0 ! ! R23 R(15,16) 1.396 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3951 -DE/DX = 0.0 ! ! R25 R(16,17) 1.389 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0833 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3987 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3698 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0877 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3646 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3828 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3963 -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) 1.4022 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4028 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3844 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0861 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4032 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0849 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4034 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4255 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3842 -DE/DX = 0.0 ! ! R45 R(29,40) 1.085 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0847 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.6124 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.7404 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.0725 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.5287 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.709 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.1029 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.5927 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1579 -DE/DX = 0.0 ! ! A9 A(6,11,7) 116.0663 -DE/DX = 0.0 ! ! A10 A(6,11,32) 122.8953 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.0362 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.6115 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0329 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3555 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.7596 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6617 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.7949 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1406 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7844 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6956 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2106 -DE/DX = 0.0 ! ! A22 A(4,14,15) 110.8763 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.9146 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7002 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.6862 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.3377 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7958 -DE/DX = 0.0 ! ! A28 A(14,15,20) 120.819 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.9694 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.5208 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.5334 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.792 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.7587 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6375 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.5379 -DE/DX = 0.0 ! ! A36 A(17,18,19) 116.8165 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.3437 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.7611 -DE/DX = 0.0 ! ! A39 A(18,19,20) 123.4866 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.7574 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.6059 -DE/DX = 0.0 ! ! A42 A(15,20,19) 119.5256 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.0325 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.2085 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.7536 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.535 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.138 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.2556 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7208 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3678 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9093 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.9653 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.7893 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2438 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7177 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.455 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.8274 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8724 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.2675 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.8599 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.928 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.5294 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.5425 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.5811 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0941 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.3248 -DE/DX = 0.0 ! ! A67 A(28,29,30) 120.0493 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.4794 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4712 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7418 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.5719 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.6863 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9029 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9948 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.7043 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.2703 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.2091 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7327 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -171.3677 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -54.5884 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 67.785 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2626 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7246 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.8542 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.2381 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.9266 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -172.9026 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.4138 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.059 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.1881 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -178.8992 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.1719 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.9153 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 97.6323 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -23.4435 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -142.8175 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.5489 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.3753 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 47.0013 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.0167 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.0579 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.8777 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.5527 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.2231 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.0585 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -170.7771 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1508 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.5677 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.151 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.5054 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.7869 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.4944 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.6123 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.1357 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 108.3712 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -64.1522 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4727 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.0039 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 12.6513 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -168.2495 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -103.7555 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 75.3437 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.8984 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.0024 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -173.6436 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 1.794 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.9819 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.4556 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5603 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.6709 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.1446 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.0867 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.5924 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.5565 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.8446 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.1195 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -179.138 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.9665 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.8517 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.0438 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.6959 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.0488 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.3722 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.7483 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.4588 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 179.1543 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.659 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.0364 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3244 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.8671 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1546 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3881 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -178.5707 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 1.3832 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 1.907 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -178.1391 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9596 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2157 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0863 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.7384 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9676 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0343 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0772 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9209 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0349 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9669 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7922 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1398 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0266 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9798 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.906 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0471 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0355 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9655 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9885 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0125 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0171 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9811 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9819 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.02 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230123 5.346592 7.787062 2 9 0 0.044595 7.361132 1.091959 3 9 0 2.852946 10.172274 4.829953 4 8 0 2.580947 5.935969 5.060871 5 1 0 1.628467 5.775188 5.082715 6 7 0 4.896322 6.187611 1.610499 7 7 0 4.767675 8.224569 2.622666 8 7 0 4.642578 7.220195 3.533632 9 7 0 1.795034 7.723320 8.796797 10 7 0 0.017606 9.123945 16.059977 11 6 0 4.921363 7.543457 1.497113 12 6 0 4.707263 6.022590 2.904785 13 6 0 4.300496 7.522336 4.899373 14 6 0 2.785919 7.338368 5.166102 15 6 0 1.986102 8.102624 4.061760 16 6 0 1.302772 7.385211 3.078313 17 6 0 0.705279 8.066007 2.025341 18 6 0 0.725487 9.462672 1.951796 19 6 0 1.431303 10.122476 2.922796 20 6 0 2.069493 9.490730 3.950343 21 6 0 2.399721 7.853148 6.493449 22 6 0 2.121192 7.130932 7.639329 23 6 0 1.842914 5.500859 9.435788 24 6 0 1.649017 6.835198 9.798391 25 6 0 1.301698 7.304429 11.142819 26 6 0 1.168677 6.418324 12.221427 27 6 0 0.839128 6.880604 13.484094 28 6 0 0.634547 8.252539 13.695993 29 6 0 0.766877 9.146657 12.622440 30 6 0 1.096523 8.674450 11.363688 31 6 0 0.295515 8.732448 14.994760 32 1 0 5.066011 8.051124 0.553806 33 1 0 4.612802 5.085403 3.434462 34 1 0 1.287357 6.302051 3.074968 35 1 0 0.151294 9.963946 1.175807 36 1 0 2.333620 8.929781 6.607850 37 1 0 1.765728 4.623691 10.063686 38 1 0 1.326491 5.353364 12.077713 39 1 0 0.738171 6.190136 14.314778 40 1 0 0.608866 10.207246 12.788273 41 1 0 1.201758 9.356340 10.526686 42 1 0 4.592829 8.553532 5.092874 43 1 0 4.842492 6.852526 5.574065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325251 0.000000 3 F 5.693822 5.455452 0.000000 4 O 2.811149 4.921020 4.251304 0.000000 5 H 2.803423 4.577117 4.571389 0.966202 0.000000 6 N 6.779813 5.018494 5.515234 4.162854 4.785942 7 N 6.433732 5.039451 3.511674 3.995537 4.680377 8 N 5.236602 5.207981 3.687547 2.869149 3.684096 9 N 2.618722 7.909472 4.780419 4.215380 4.197305 10 N 9.359741 15.071490 11.629772 11.735172 11.589191 11 C 7.185572 4.896964 4.721954 4.556527 5.179428 12 C 5.516324 5.178658 4.936055 3.029427 3.779360 13 C 4.166420 5.712711 3.020330 2.345099 3.197792 14 C 3.338490 4.910602 2.854559 1.421201 1.946838 15 C 4.640381 3.624773 2.371706 2.458955 2.566556 16 C 5.214237 2.351423 3.638545 2.768496 2.591501 17 C 6.551168 1.343337 4.112746 4.155675 3.930351 18 C 7.297696 2.370528 3.648754 5.054375 4.920930 19 C 6.863546 3.591649 2.379243 4.839410 4.858295 20 C 5.649787 4.099482 1.360888 3.759147 3.909222 21 C 2.825778 5.913103 2.889806 2.400146 2.627341 22 C 1.793755 6.872649 4.204500 2.878847 2.935489 23 C 1.700596 8.735791 6.637469 4.458017 4.366978 24 C 2.568867 8.868637 6.104989 4.911334 4.833389 25 C 3.994521 10.129329 7.105152 6.363903 6.258612 26 C 4.683894 11.225751 8.459479 7.314420 7.182356 27 C 6.061702 12.426874 9.475480 8.653148 8.510475 28 C 6.775386 12.649281 9.338808 9.149880 9.017412 29 C 6.321586 11.690242 8.131815 8.412888 8.304011 30 C 5.015171 10.408639 6.929516 7.030527 6.938250 31 C 8.194976 13.972521 10.580021 10.570036 10.429324 32 H 8.226588 5.097089 5.261404 5.564446 6.124345 33 H 4.968955 5.615584 5.560643 2.738084 3.478332 34 H 4.899545 2.568742 4.528760 2.398166 2.103565 35 H 8.327675 2.606349 4.549188 6.100946 5.915374 36 H 3.773658 6.174572 2.230337 3.378939 3.574176 37 H 2.433365 9.536654 7.704595 5.235916 5.114183 38 H 4.384779 11.241049 8.836401 7.151865 7.014210 39 H 6.748967 13.292675 10.501981 9.439027 9.284170 40 H 7.160065 12.050830 8.268734 9.046859 8.947533 41 H 4.963985 9.712567 5.987064 6.593651 6.530203 42 H 4.808897 6.173781 2.390951 3.301565 4.062849 43 H 3.740276 6.585421 3.941157 2.493597 3.425206 6 7 8 9 10 6 N 0.000000 7 N 2.278208 0.000000 8 N 2.197511 1.361718 0.000000 9 N 7.976169 6.870789 6.005210 0.000000 10 N 15.530980 14.280524 13.487919 7.607548 0.000000 11 C 1.360809 1.324539 2.080776 7.943027 15.447388 12 C 1.318390 2.220800 1.354212 6.788915 14.306305 13 C 3.599054 2.427917 1.439986 4.637634 12.060986 14 C 4.291894 3.343916 2.475097 3.783119 11.381053 15 C 4.259734 3.134167 2.848590 4.754046 12.201447 16 C 4.062305 3.594118 3.374737 5.749583 13.160489 17 C 4.611432 4.109135 4.300309 6.867140 14.091243 18 C 5.313978 4.280449 4.782729 7.143060 14.129989 19 C 5.404780 3.850131 4.371343 6.355481 13.250703 20 C 4.937249 3.262832 3.456840 5.165964 12.287718 21 C 5.731512 4.552814 3.767168 2.384935 9.940214 22 C 6.703581 5.776402 4.818932 1.340535 8.905307 23 C 8.427934 7.898826 6.754975 2.312993 7.767779 24 C 8.832097 7.946535 6.953908 1.346578 6.863478 25 C 10.248597 9.244061 8.310735 2.433654 5.397960 26 C 11.249016 10.409203 9.390888 3.717987 4.835268 27 C 12.566755 11.627999 10.658014 4.857436 3.513211 28 C 12.980209 11.819564 10.972859 5.062502 2.593913 29 C 12.127287 10.809815 10.066714 4.209339 3.518322 30 C 10.758603 9.491324 8.717749 2.825154 4.839549 31 C 14.379919 13.165366 12.350762 6.456132 1.168414 32 H 2.148971 2.097444 3.122355 8.874325 16.342542 33 H 2.149904 3.246131 2.137302 6.607047 14.029586 34 H 3.896459 4.001657 3.508684 5.917522 13.348626 35 H 6.079881 5.140992 5.767073 8.111829 14.908454 36 H 6.249836 4.722672 4.207706 2.556778 9.733670 37 H 9.148926 8.794703 7.593399 3.348667 7.698293 38 H 11.090638 10.463436 9.353225 4.074388 5.638164 39 H 13.367458 12.533208 11.512538 5.823721 3.488864 40 H 12.628633 11.160925 10.528138 4.848583 3.496738 41 H 10.158201 8.744724 8.081161 2.451784 5.663350 42 H 4.220975 2.498143 2.052194 4.715502 11.896864 43 H 4.019312 3.255589 2.082910 4.520098 11.764065 11 12 13 14 15 11 C 0.000000 12 C 2.083366 0.000000 13 C 3.458510 2.528453 0.000000 14 C 4.250137 3.245980 1.548848 0.000000 15 C 3.937745 3.615224 2.528784 1.563127 0.000000 16 C 3.952144 3.671158 3.510186 2.561402 1.395991 17 C 4.281057 4.578738 4.634783 3.837043 2.406003 18 C 4.636324 5.347605 5.023325 4.369188 2.809061 19 C 4.567760 5.247981 4.347396 3.823436 2.384291 20 C 4.235962 4.480961 3.122916 2.573712 1.395064 21 C 5.605173 4.642650 2.502690 1.475126 2.479200 22 C 6.762984 5.507458 3.522772 2.569386 3.709641 23 C 8.756233 7.150573 5.541222 4.742986 5.972426 24 C 8.951039 7.585183 5.612742 4.796231 5.884636 25 C 10.305278 9.005898 6.929711 6.158345 7.158696 26 C 11.417508 9.973866 8.039876 7.296545 8.371692 27 C 12.680368 11.296922 9.278488 8.555030 9.570228 28 C 12.949605 11.747760 9.557871 8.844386 9.729729 29 C 11.983442 10.941629 8.647002 7.933688 8.709865 30 C 10.642268 9.571983 7.306175 6.561193 7.378109 31 C 14.317774 13.151971 10.927995 10.234652 11.080851 32 H 1.080961 3.125820 4.444050 5.194238 4.668429 33 H 3.144926 1.080648 2.860444 3.378155 4.049282 34 H 4.151712 3.435522 3.727807 2.773532 2.168886 35 H 5.358691 6.267416 6.086237 5.455030 3.893554 36 H 5.893890 5.272440 2.961147 2.194495 2.699543 37 H 9.584845 7.865076 6.441842 5.691801 6.940797 38 H 11.387217 9.798985 8.067076 7.337612 8.499943 39 H 13.550761 12.081792 10.154544 9.445104 10.504253 40 H 12.376740 11.488756 9.114363 8.430155 9.081753 41 H 9.932532 9.027504 6.680749 5.942865 6.631913 42 H 3.749358 3.347611 1.089159 2.178740 2.839285 43 H 4.135837 2.798596 1.094356 2.152201 3.465368 16 17 18 19 20 16 C 0.000000 17 C 1.388968 0.000000 18 C 2.432723 1.398745 0.000000 19 C 2.744691 2.358304 1.369802 0.000000 20 C 2.404477 2.756183 2.408594 1.364640 0.000000 21 C 3.617377 4.783349 5.101003 4.340190 3.042715 22 C 4.640834 5.864813 6.303414 5.627696 4.379490 23 C 6.652821 7.923946 8.541354 7.996739 6.786790 24 C 6.751433 7.926275 8.326198 7.624133 6.436483 25 C 8.064911 9.168649 9.458591 8.690625 7.556529 26 C 9.195074 10.338751 10.720531 10.012704 8.869158 27 C 10.428321 11.520682 11.818371 11.063518 9.960872 28 C 10.673983 11.672357 11.806729 10.963269 9.928236 29 C 9.720094 10.652234 10.675402 9.771221 8.776130 30 C 8.387617 9.366323 9.452125 8.570736 7.521348 31 C 12.034589 12.992994 13.070463 12.204692 11.211652 32 H 4.580234 4.602349 4.773572 4.807673 4.752689 33 H 4.046265 5.112569 6.039039 5.979619 5.112872 34 H 1.083274 2.133559 3.400990 3.826163 3.397895 35 H 3.405188 2.151924 1.087719 2.171526 3.406093 36 H 3.988230 4.939331 4.954684 3.976974 2.728877 37 H 7.525674 8.808467 9.502662 9.018913 7.820058 38 H 9.225951 10.430462 10.944488 10.323174 9.150082 39 H 11.313935 12.431823 12.788783 12.071495 10.958460 40 H 10.135517 10.974283 10.862652 9.900061 8.986424 41 H 7.705441 8.613032 8.588764 7.645835 6.634705 42 H 4.030870 4.975991 5.064508 4.143196 2.924199 43 H 4.363731 5.584130 6.073172 5.418304 4.157658 21 22 23 24 25 21 C 0.000000 22 C 1.382829 0.000000 23 C 3.807973 2.441688 0.000000 24 C 3.538703 2.229788 1.396259 0.000000 25 C 4.808679 3.602238 2.541601 1.465706 0.000000 26 C 6.031908 4.733996 3.009339 2.505117 1.402238 27 C 7.228445 5.988959 4.393184 3.773909 2.423874 28 C 7.426439 6.336505 5.213563 4.269579 2.804051 29 C 6.473320 5.543348 4.960287 3.754499 2.422626 30 C 5.108042 4.159717 3.787556 2.477550 1.402797 31 C 8.801883 7.745987 6.613606 5.695066 4.229550 32 H 6.513651 7.728089 9.786818 9.930593 11.262984 33 H 4.681404 5.298417 6.622749 7.235012 8.677918 34 H 3.915261 4.713355 6.435105 6.754218 8.129895 35 H 6.147211 7.326908 9.539812 9.294148 10.379682 36 H 1.084710 2.084451 4.471637 3.877565 4.926721 37 H 4.855712 3.505727 1.081498 2.230419 2.926808 38 H 6.211663 4.846705 2.695963 2.737730 2.163630 39 H 8.166979 6.881821 5.049763 4.652257 3.408890 40 H 6.955124 6.185665 5.908647 4.625150 3.407914 41 H 4.467852 3.759605 4.057816 2.662069 2.144749 42 H 2.694786 3.823247 5.978440 5.810387 6.999546 43 H 2.795289 3.427579 5.073201 5.295612 6.614564 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413293 1.403196 0.000000 29 C 2.786764 2.425421 1.403380 0.000000 30 C 2.414752 2.789311 2.414762 1.384233 0.000000 31 C 3.716041 2.450909 1.425500 2.453906 3.718825 32 H 12.409215 13.653901 13.870671 12.858253 11.532516 33 H 9.531497 10.883863 11.452349 10.756573 9.387125 34 H 9.147968 10.434823 10.818352 9.975815 8.623664 35 H 11.645266 12.707244 12.645849 11.492271 10.312574 36 H 6.259134 7.329077 7.320333 6.219084 4.920732 37 H 2.869324 4.201361 5.257543 5.291705 4.306564 38 H 1.086140 2.132579 3.391583 3.872850 3.404751 39 H 2.149308 1.084884 2.155722 3.406736 3.874166 40 H 3.871773 3.406425 2.155341 1.085042 2.148653 41 H 3.391928 3.873891 3.403617 2.150644 1.084722 42 H 8.191471 9.343529 9.474822 8.466644 7.180661 43 H 7.607421 8.865454 9.253786 8.458915 7.132421 31 32 33 34 35 31 C 0.000000 32 H 15.223764 0.000000 33 H 12.867805 4.159216 0.000000 34 H 12.205410 4.867621 3.559221 0.000000 35 H 13.874467 5.310388 6.986184 4.278659 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0.55315 0.55588 Alpha virt. eigenvalues -- 0.56389 0.57053 0.57392 0.58066 0.58495 Alpha virt. eigenvalues -- 0.58914 0.59628 0.59930 0.60366 0.60525 Alpha virt. eigenvalues -- 0.61675 0.62260 0.62547 0.63843 0.64371 Alpha virt. eigenvalues -- 0.64653 0.64889 0.65180 0.65486 0.65902 Alpha virt. eigenvalues -- 0.68488 0.69039 0.69264 0.69619 0.70226 Alpha virt. eigenvalues -- 0.70564 0.70986 0.71545 0.72613 0.73485 Alpha virt. eigenvalues -- 0.73968 0.74491 0.75095 0.75316 0.75726 Alpha virt. eigenvalues -- 0.76169 0.76375 0.76969 0.77787 0.78551 Alpha virt. eigenvalues -- 0.79155 0.79778 0.80506 0.81652 0.81996 Alpha virt. eigenvalues -- 0.82547 0.83122 0.83374 0.83439 0.84275 Alpha virt. eigenvalues -- 0.84380 0.85084 0.85881 0.86336 0.86719 Alpha virt. eigenvalues -- 0.86783 0.88077 0.88473 0.88871 0.90545 Alpha virt. eigenvalues -- 0.90886 0.91182 0.92050 0.93081 0.94272 Alpha virt. eigenvalues -- 0.96084 0.96556 0.97566 0.98590 0.99491 Alpha virt. eigenvalues -- 1.00270 1.01483 1.02730 1.03587 1.05157 Alpha virt. eigenvalues -- 1.06102 1.08241 1.09132 1.09725 1.11433 Alpha virt. eigenvalues -- 1.12324 1.13582 1.14461 1.15520 1.16447 Alpha virt. eigenvalues -- 1.17788 1.18584 1.19455 1.19892 1.20824 Alpha virt. eigenvalues -- 1.21041 1.22312 1.22617 1.23528 1.24956 Alpha virt. eigenvalues -- 1.26180 1.26735 1.27340 1.27718 1.29594 Alpha virt. eigenvalues -- 1.29751 1.31263 1.31672 1.32452 1.32677 Alpha virt. eigenvalues -- 1.32979 1.33310 1.34768 1.35283 1.35653 Alpha virt. eigenvalues -- 1.35955 1.37081 1.38866 1.39424 1.39568 Alpha virt. eigenvalues -- 1.40741 1.42534 1.43584 1.44097 1.44850 Alpha virt. eigenvalues -- 1.46154 1.47059 1.47369 1.48619 1.49127 Alpha virt. eigenvalues -- 1.49942 1.51916 1.52665 1.53936 1.55088 Alpha virt. eigenvalues -- 1.56017 1.57775 1.60146 1.60730 1.62593 Alpha virt. eigenvalues -- 1.65511 1.66481 1.67623 1.67727 1.70280 Alpha virt. eigenvalues -- 1.70919 1.71787 1.73503 1.73964 1.74378 Alpha virt. eigenvalues -- 1.74593 1.76482 1.76922 1.77674 1.78543 Alpha virt. eigenvalues -- 1.78968 1.80387 1.81004 1.81738 1.82568 Alpha virt. eigenvalues -- 1.83323 1.84677 1.84973 1.85537 1.86205 Alpha virt. eigenvalues -- 1.86976 1.87284 1.88641 1.89756 1.89997 Alpha virt. eigenvalues -- 1.90456 1.90700 1.91911 1.92853 1.93186 Alpha virt. eigenvalues -- 1.94371 1.95696 1.96113 1.96214 1.96751 Alpha virt. eigenvalues -- 1.98847 1.99113 2.00251 2.00451 2.00964 Alpha virt. eigenvalues -- 2.02106 2.03900 2.03992 2.04344 2.05880 Alpha virt. eigenvalues -- 2.06688 2.06875 2.08218 2.09404 2.09955 Alpha virt. eigenvalues -- 2.11226 2.13042 2.13969 2.15014 2.15745 Alpha virt. eigenvalues -- 2.17543 2.19131 2.21460 2.22207 2.22859 Alpha virt. eigenvalues -- 2.23832 2.24852 2.25049 2.26915 2.27836 Alpha virt. eigenvalues -- 2.28178 2.29571 2.30479 2.31034 2.31760 Alpha virt. eigenvalues -- 2.31936 2.32645 2.34975 2.36203 2.36980 Alpha virt. eigenvalues -- 2.37894 2.38370 2.39462 2.39549 2.39755 Alpha virt. eigenvalues -- 2.40787 2.43690 2.44570 2.45316 2.45911 Alpha virt. eigenvalues -- 2.46975 2.47964 2.48193 2.48564 2.50557 Alpha virt. eigenvalues -- 2.51702 2.53333 2.53465 2.54137 2.54615 Alpha virt. eigenvalues -- 2.55915 2.56798 2.57264 2.60162 2.61281 Alpha virt. eigenvalues -- 2.61533 2.62751 2.62939 2.64401 2.64818 Alpha virt. eigenvalues -- 2.64852 2.65166 2.65863 2.67358 2.67610 Alpha virt. eigenvalues -- 2.68877 2.69039 2.71334 2.72043 2.72871 Alpha virt. eigenvalues -- 2.73635 2.76835 2.78573 2.80090 2.81029 Alpha virt. eigenvalues -- 2.82743 2.83809 2.85189 2.85595 2.86414 Alpha virt. eigenvalues -- 2.87477 2.90697 2.92217 2.93197 2.95977 Alpha virt. eigenvalues -- 2.97758 2.99103 3.00921 3.02452 3.07023 Alpha virt. eigenvalues -- 3.09717 3.10368 3.10705 3.12190 3.16746 Alpha virt. eigenvalues -- 3.18479 3.20683 3.22150 3.23441 3.26171 Alpha virt. eigenvalues -- 3.29538 3.30103 3.34802 3.37622 3.39349 Alpha virt. eigenvalues -- 3.44175 3.44546 3.45423 3.46941 3.48145 Alpha virt. eigenvalues -- 3.49622 3.53156 3.54231 3.57317 3.70182 Alpha virt. eigenvalues -- 3.84833 3.90187 4.00368 4.11340 4.13162 Alpha virt. eigenvalues -- 4.13522 4.16914 4.18060 4.19676 4.21379 Alpha virt. eigenvalues -- 4.22675 4.25469 4.26360 4.29242 4.32457 Alpha virt. eigenvalues -- 4.36177 4.39818 4.41670 4.46363 4.49232 Alpha virt. eigenvalues -- 4.49744 4.50584 4.55045 4.60785 4.70727 Alpha virt. eigenvalues -- 4.73344 4.78243 4.86993 4.98817 5.28818 Alpha virt. eigenvalues -- 5.60575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.381048 -0.000000 -0.000004 0.018374 -0.003220 0.000000 2 F -0.000000 9.133796 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.161127 0.000010 0.000002 -0.000000 4 O 0.018374 0.000000 0.000010 8.253650 0.281667 -0.000063 5 H -0.003220 0.000001 0.000002 0.281667 0.399408 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000063 0.000004 6.747844 7 N -0.000000 0.000000 -0.000075 0.000115 -0.000001 -0.063239 8 N -0.000040 -0.000000 -0.000411 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0.000000 24 C -0.008666 -0.009241 -0.000148 -0.000135 -0.009163 0.000000 25 C -0.003669 -0.036837 0.001518 0.001503 -0.032955 0.000000 26 C 0.001653 0.367206 -0.027793 0.000510 0.003696 0.000000 27 C 0.000078 -0.029499 0.374441 0.003534 0.000511 -0.000000 28 C -0.000000 0.002549 -0.034194 -0.035359 0.002341 0.000000 29 C 0.000001 0.000558 0.003477 0.375188 -0.031489 0.000000 30 C -0.000199 0.004257 0.000521 -0.026764 0.374325 0.000000 31 C 0.000000 -0.000189 -0.003498 -0.003776 -0.000147 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000023 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000116 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000005 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000063 0.000065 37 H 0.484539 0.000837 0.000000 0.000000 -0.000006 0.000000 38 H 0.000837 0.573300 -0.004157 0.000018 -0.000155 0.000000 39 H 0.000000 -0.004157 0.517989 -0.000148 0.000016 0.000000 40 H 0.000000 0.000018 -0.000148 0.514152 -0.003424 0.000000 41 H -0.000006 -0.000155 0.000016 -0.003424 0.504577 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.493991 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019958 43 1 S 0.000727 2 F -0.000000 3 F 0.000132 4 O -0.001872 5 H -0.000230 6 N 0.000075 7 N 0.002748 8 N -0.037492 9 N -0.000023 10 N 0.000000 11 C -0.000271 12 C -0.001118 13 C 0.386648 14 C -0.042370 15 C 0.005700 16 C 0.000035 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000022 21 C -0.002276 22 C 0.001153 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 0.000601 34 H -0.000011 35 H -0.000000 36 H 0.000107 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019958 43 H 0.546132 Mulliken charges: 1 1 S 0.328589 2 F -0.318941 3 F -0.327594 4 O -0.589841 5 H 0.340280 6 N -0.480180 7 N -0.278605 8 N -0.277010 9 N -0.504391 10 N -0.469461 11 C 0.200917 12 C 0.261150 13 C -0.075449 14 C 0.235893 15 C -0.019132 16 C -0.238859 17 C 0.426886 18 C -0.231847 19 C -0.099901 20 C 0.380084 21 C -0.149879 22 C 0.073467 23 C -0.393290 24 C 0.321566 25 C 0.063026 26 C -0.148859 27 C -0.133077 28 C 0.076021 29 C -0.128710 30 C -0.140974 31 C 0.258288 32 H 0.158170 33 H 0.172805 34 H 0.145748 35 H 0.170049 36 H 0.200537 37 H 0.188541 38 H 0.127526 39 H 0.171221 40 H 0.174003 41 H 0.177995 42 H 0.191699 43 H 0.161541 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.328589 2 F -0.318941 3 F -0.327594 4 O -0.249561 6 N -0.480180 7 N -0.278605 8 N -0.277010 9 N -0.504391 10 N -0.469461 11 C 0.359087 12 C 0.433956 13 C 0.277790 14 C 0.235893 15 C -0.019132 16 C -0.093112 17 C 0.426886 18 C -0.061798 19 C -0.099901 20 C 0.380084 21 C 0.050657 22 C 0.073467 23 C -0.204749 24 C 0.321566 25 C 0.063026 26 C -0.021334 27 C 0.038144 28 C 0.076021 29 C 0.045294 30 C 0.037021 31 C 0.258288 Electronic spatial extent (au): = 102060.7919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3094 Y= -4.5523 Z= 1.2186 Tot= 4.7227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3273 YY= -240.6536 ZZ= -227.2313 XY= -7.5748 XZ= 21.9013 YZ= -44.2564 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.4101 YY= -23.9162 ZZ= -10.4939 XY= -7.5748 XZ= 21.9013 YZ= -44.2564 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1146.5776 YYY= -4729.5191 ZZZ= -5398.5924 XYY= -476.5264 XXY= -1386.3485 XXZ= -1186.6388 XZZ= -105.0339 YZZ= -2373.6204 YYZ= -1887.1190 XYZ= 108.1051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7356.8079 YYYY= -70430.6302 ZZZZ= -110082.7409 XXXY= -8362.1789 XXXZ= -5680.8893 YYYX= -9445.3735 YYYZ= -35062.4135 ZZZX= -2797.9368 ZZZY= -50386.1452 XXYY= -12159.0915 XXZZ= -12765.8245 YYZZ= -34448.5387 XXYZ= -9161.4728 YYXZ= -1434.3659 ZZXY= -1084.9841 N-N= 2.810749403708D+03 E-N=-9.729687588548D+03 KE= 1.743387897931D+03 Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\27-Jul-2023\0\\# m06l/6-31g(d,p) nosymm opt=(vtight, maxcycles =200) freq int=ultrafine EmpiricalDispersion=GD3 IOp(3/174=1000000) IO p(3/175=0) IOp(3/176=1581000)\\gaussian input\\0,1\S,2.2301231483,5.34 65923723,7.7870623108\F,0.0445950507,7.3611321944,1.0919593114\F,2.852 9462253,10.1722739824,4.8299532621\O,2.5809473671,5.9359686309,5.06087 0962\H,1.6284674359,5.7751884605,5.0827145434\N,4.8963216488,6.1876112 435,1.6104988443\N,4.767674605,8.2245692725,2.6226658487\N,4.642577688 2,7.2201949624,3.5336315141\N,1.7950338097,7.7233203435,8.7967970189\N ,0.0176062118,9.1239451165,16.0599772599\C,4.9213633731,7.543456925,1. 4971131214\C,4.7072625099,6.0225901904,2.9047848647\C,4.3004955062,7.5 223357384,4.8993727667\C,2.785919047,7.3383684004,5.1661016534\C,1.986 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,0.738170774,6.1901360893,14.3147780195\H,0.6088664847,10.207245783,12 .7882727801\H,1.2017580036,9.3563401249,10.526686143\H,4.5928291882,8. 5535322726,5.0928742668\H,4.8424916959,6.8525258055,5.5740652712\\Vers ion=ES64L-G16RevA.03\HF=-1754.5959854\RMSD=1.719e-09\RMSF=1.484e-06\Di pole=-0.1217243,-1.7910118,0.4794272\Quadrupole=25.5830528,-17.7811134 ,-7.8019394,-5.6316656,16.2830859,-32.9035602\PG=C01 [X(C21H13F2N5O1S1 )]\\@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 5 hours 29 minutes 55.1 seconds. Elapsed time: 0 days 1 hours 22 minutes 35.2 seconds. File lengths (MBytes): RWF= 171 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 27 00:52:09 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM06L/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/6=200,7=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=1,124=31,140=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; 1/6=200,7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-87245.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.2301231483,5.3465923723,7.7870623108 F,0,0.0445950507,7.3611321944,1.0919593114 F,0,2.8529462253,10.1722739824,4.8299532621 O,0,2.5809473671,5.9359686309,5.060870962 H,0,1.6284674359,5.7751884605,5.0827145434 N,0,4.8963216488,6.1876112435,1.6104988443 N,0,4.767674605,8.2245692725,2.6226658487 N,0,4.6425776882,7.2201949624,3.5336315141 N,0,1.7950338097,7.7233203435,8.7967970189 N,0,0.0176062118,9.1239451165,16.0599772599 C,0,4.9213633731,7.543456925,1.4971131214 C,0,4.7072625099,6.0225901904,2.9047848647 C,0,4.3004955062,7.5223357384,4.8993727667 C,0,2.785919047,7.3383684004,5.1661016534 C,0,1.9861023853,8.1026244783,4.0617597234 C,0,1.3027719315,7.3852106782,3.0783128145 C,0,0.7052793745,8.0660072734,2.0253410668 C,0,0.7254874478,9.4626716998,1.9517963774 C,0,1.4313028004,10.1224761697,2.9227961846 C,0,2.0694929166,9.4907298336,3.9503431496 C,0,2.3997212168,7.8531479234,6.4934489263 C,0,2.1211918567,7.1309318474,7.6393290875 C,0,1.8429141567,5.5008590329,9.4357880613 C,0,1.6490167884,6.8351983082,9.7983910789 C,0,1.3016983142,7.3044287025,11.1428193775 C,0,1.1686772023,6.4183241331,12.2214268685 C,0,0.8391275515,6.880604063,13.48409426 C,0,0.6345472136,8.2525391594,13.695993148 C,0,0.7668774926,9.1466571398,12.622439588 C,0,1.0965226702,8.6744500551,11.3636884441 C,0,0.2955154154,8.7324483452,14.9947601815 H,0,5.0660109649,8.0511241771,0.5538058666 H,0,4.6128024695,5.0854029226,3.4344619952 H,0,1.2873572902,6.3020513803,3.074968147 H,0,0.1512938381,9.9639459336,1.1758072765 H,0,2.333620374,8.9297811363,6.6078498443 H,0,1.765727525,4.6236908929,10.0636862951 H,0,1.3264910303,5.3533638058,12.0777134751 H,0,0.738170774,6.1901360893,14.3147780195 H,0,0.6088664847,10.207245783,12.7882727801 H,0,1.2017580036,9.3563401249,10.526686143 H,0,4.5928291882,8.5535322726,5.0928742668 H,0,4.8424916959,6.8525258055,5.5740652712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7938 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.7006 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3433 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3609 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9662 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4212 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3608 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3184 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3617 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3245 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3542 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.44 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3405 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3466 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1684 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.081 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5488 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5631 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4751 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.396 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3951 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.389 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0833 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3987 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3698 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0877 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3646 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3828 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0847 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.3963 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) 1.4022 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4028 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3844 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0861 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4032 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0849 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4034 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4255 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3842 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.085 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0847 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.6124 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 107.7404 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.0725 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 101.5287 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.709 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.1029 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.5927 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.1579 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 116.0663 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 122.8953 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.0362 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.6115 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.0329 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.3555 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.7596 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6617 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.7949 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.1406 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.7844 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6956 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.2106 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 110.8763 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.9146 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 108.7002 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.6862 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 109.3377 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.7958 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 120.819 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.9694 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.5208 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.5334 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.792 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.7587 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6375 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.5379 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 116.8165 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 119.3437 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.7611 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 123.4866 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.7574 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 121.6059 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 119.5256 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.0325 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.2085 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.7536 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.535 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.138 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 122.2556 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7208 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.3678 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9093 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.9653 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.7893 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.2438 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.7177 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.455 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.8274 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.8724 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.2675 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.8599 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.928 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.5294 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.5425 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.5811 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 120.0941 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.3248 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 120.0493 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.4794 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4712 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7418 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.5719 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.6863 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9029 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9948 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.7043 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.2703 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.2091 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7327 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -171.3677 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -54.5884 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 67.785 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.2626 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7246 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.8542 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.2381 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.9266 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -172.9026 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.4138 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.059 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 1.1881 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -178.8992 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 172.1719 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.9153 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 97.6323 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -23.4435 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -142.8175 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -72.5489 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 166.3753 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 47.0013 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 1.0167 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.0579 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.8777 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.5527 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 68.2231 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.0585 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -170.7771 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -172.1508 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 69.5677 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -51.151 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -52.5054 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -170.7869 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 68.4944 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -5.6123 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.1357 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 108.3712 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -64.1522 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -129.4727 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.0039 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 12.6513 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -168.2495 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -103.7555 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 75.3437 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 135.8984 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -45.0024 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -173.6436 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 1.794 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -0.9819 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.4556 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) -0.5603 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 175.6709 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.1446 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.0867 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.5924 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.5565 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 4.8446 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.1195 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -179.138 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.9665 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.8517 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.0438 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.6959 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.0488 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.3722 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.7483 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 2.4588 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 179.1543 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.659 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.0364 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.3244 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.8671 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1546 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.3881 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -178.5707 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 1.3832 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 1.907 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -178.1391 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.9596 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.2157 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0863 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.7384 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.9676 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0343 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.0772 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9209 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0349 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9669 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7922 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.1398 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0266 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9798 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.906 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.0471 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0355 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9655 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9885 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0125 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0171 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9811 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9819 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.02 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 2.230123 5.346592 7.787062 2 9 0 0.044595 7.361132 1.091959 3 9 0 2.852946 10.172274 4.829953 4 8 0 2.580947 5.935969 5.060871 5 1 0 1.628467 5.775188 5.082715 6 7 0 4.896322 6.187611 1.610499 7 7 0 4.767675 8.224569 2.622666 8 7 0 4.642578 7.220195 3.533632 9 7 0 1.795034 7.723320 8.796797 10 7 0 0.017606 9.123945 16.059977 11 6 0 4.921363 7.543457 1.497113 12 6 0 4.707263 6.022590 2.904785 13 6 0 4.300496 7.522336 4.899373 14 6 0 2.785919 7.338368 5.166102 15 6 0 1.986102 8.102624 4.061760 16 6 0 1.302772 7.385211 3.078313 17 6 0 0.705279 8.066007 2.025341 18 6 0 0.725487 9.462672 1.951796 19 6 0 1.431303 10.122476 2.922796 20 6 0 2.069493 9.490730 3.950343 21 6 0 2.399721 7.853148 6.493449 22 6 0 2.121192 7.130932 7.639329 23 6 0 1.842914 5.500859 9.435788 24 6 0 1.649017 6.835198 9.798391 25 6 0 1.301698 7.304429 11.142819 26 6 0 1.168677 6.418324 12.221427 27 6 0 0.839128 6.880604 13.484094 28 6 0 0.634547 8.252539 13.695993 29 6 0 0.766877 9.146657 12.622440 30 6 0 1.096523 8.674450 11.363688 31 6 0 0.295515 8.732448 14.994760 32 1 0 5.066011 8.051124 0.553806 33 1 0 4.612802 5.085403 3.434462 34 1 0 1.287357 6.302051 3.074968 35 1 0 0.151294 9.963946 1.175807 36 1 0 2.333620 8.929781 6.607850 37 1 0 1.765728 4.623691 10.063686 38 1 0 1.326491 5.353364 12.077713 39 1 0 0.738171 6.190136 14.314778 40 1 0 0.608866 10.207246 12.788273 41 1 0 1.201758 9.356340 10.526686 42 1 0 4.592829 8.553532 5.092874 43 1 0 4.842492 6.852526 5.574065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325251 0.000000 3 F 5.693822 5.455452 0.000000 4 O 2.811149 4.921020 4.251304 0.000000 5 H 2.803423 4.577117 4.571389 0.966202 0.000000 6 N 6.779813 5.018494 5.515234 4.162854 4.785942 7 N 6.433732 5.039451 3.511674 3.995537 4.680377 8 N 5.236602 5.207981 3.687547 2.869149 3.684096 9 N 2.618722 7.909472 4.780419 4.215380 4.197305 10 N 9.359741 15.071490 11.629772 11.735172 11.589191 11 C 7.185572 4.896964 4.721954 4.556527 5.179428 12 C 5.516324 5.178658 4.936055 3.029427 3.779360 13 C 4.166420 5.712711 3.020330 2.345099 3.197792 14 C 3.338490 4.910602 2.854559 1.421201 1.946838 15 C 4.640381 3.624773 2.371706 2.458955 2.566556 16 C 5.214237 2.351423 3.638545 2.768496 2.591501 17 C 6.551168 1.343337 4.112746 4.155675 3.930351 18 C 7.297696 2.370528 3.648754 5.054375 4.920930 19 C 6.863546 3.591649 2.379243 4.839410 4.858295 20 C 5.649787 4.099482 1.360888 3.759147 3.909222 21 C 2.825778 5.913103 2.889806 2.400146 2.627341 22 C 1.793755 6.872649 4.204500 2.878847 2.935489 23 C 1.700596 8.735791 6.637469 4.458017 4.366978 24 C 2.568867 8.868637 6.104989 4.911334 4.833389 25 C 3.994521 10.129329 7.105152 6.363903 6.258612 26 C 4.683894 11.225751 8.459479 7.314420 7.182356 27 C 6.061702 12.426874 9.475480 8.653148 8.510475 28 C 6.775386 12.649281 9.338808 9.149880 9.017412 29 C 6.321586 11.690242 8.131815 8.412888 8.304011 30 C 5.015171 10.408639 6.929516 7.030527 6.938250 31 C 8.194976 13.972521 10.580021 10.570036 10.429324 32 H 8.226588 5.097089 5.261404 5.564446 6.124345 33 H 4.968955 5.615584 5.560643 2.738084 3.478332 34 H 4.899545 2.568742 4.528760 2.398166 2.103565 35 H 8.327675 2.606349 4.549188 6.100946 5.915374 36 H 3.773658 6.174572 2.230337 3.378939 3.574176 37 H 2.433365 9.536654 7.704595 5.235916 5.114183 38 H 4.384779 11.241049 8.836401 7.151865 7.014210 39 H 6.748967 13.292675 10.501981 9.439027 9.284170 40 H 7.160065 12.050830 8.268734 9.046859 8.947533 41 H 4.963985 9.712567 5.987064 6.593651 6.530203 42 H 4.808897 6.173781 2.390951 3.301565 4.062849 43 H 3.740276 6.585421 3.941157 2.493597 3.425206 6 7 8 9 10 6 N 0.000000 7 N 2.278208 0.000000 8 N 2.197511 1.361718 0.000000 9 N 7.976169 6.870789 6.005210 0.000000 10 N 15.530980 14.280524 13.487919 7.607548 0.000000 11 C 1.360809 1.324539 2.080776 7.943027 15.447388 12 C 1.318390 2.220800 1.354212 6.788915 14.306305 13 C 3.599054 2.427917 1.439986 4.637634 12.060986 14 C 4.291894 3.343916 2.475097 3.783119 11.381053 15 C 4.259734 3.134167 2.848590 4.754046 12.201447 16 C 4.062305 3.594118 3.374737 5.749583 13.160489 17 C 4.611432 4.109135 4.300309 6.867140 14.091243 18 C 5.313978 4.280449 4.782729 7.143060 14.129989 19 C 5.404780 3.850131 4.371343 6.355481 13.250703 20 C 4.937249 3.262832 3.456840 5.165964 12.287718 21 C 5.731512 4.552814 3.767168 2.384935 9.940214 22 C 6.703581 5.776402 4.818932 1.340535 8.905307 23 C 8.427934 7.898826 6.754975 2.312993 7.767779 24 C 8.832097 7.946535 6.953908 1.346578 6.863478 25 C 10.248597 9.244061 8.310735 2.433654 5.397960 26 C 11.249016 10.409203 9.390888 3.717987 4.835268 27 C 12.566755 11.627999 10.658014 4.857436 3.513211 28 C 12.980209 11.819564 10.972859 5.062502 2.593913 29 C 12.127287 10.809815 10.066714 4.209339 3.518322 30 C 10.758603 9.491324 8.717749 2.825154 4.839549 31 C 14.379919 13.165366 12.350762 6.456132 1.168414 32 H 2.148971 2.097444 3.122355 8.874325 16.342542 33 H 2.149904 3.246131 2.137302 6.607047 14.029586 34 H 3.896459 4.001657 3.508684 5.917522 13.348626 35 H 6.079881 5.140992 5.767073 8.111829 14.908454 36 H 6.249836 4.722672 4.207706 2.556778 9.733670 37 H 9.148926 8.794703 7.593399 3.348667 7.698293 38 H 11.090638 10.463436 9.353225 4.074388 5.638164 39 H 13.367458 12.533208 11.512538 5.823721 3.488864 40 H 12.628633 11.160925 10.528138 4.848583 3.496738 41 H 10.158201 8.744724 8.081161 2.451784 5.663350 42 H 4.220975 2.498143 2.052194 4.715502 11.896864 43 H 4.019312 3.255589 2.082910 4.520098 11.764065 11 12 13 14 15 11 C 0.000000 12 C 2.083366 0.000000 13 C 3.458510 2.528453 0.000000 14 C 4.250137 3.245980 1.548848 0.000000 15 C 3.937745 3.615224 2.528784 1.563127 0.000000 16 C 3.952144 3.671158 3.510186 2.561402 1.395991 17 C 4.281057 4.578738 4.634783 3.837043 2.406003 18 C 4.636324 5.347605 5.023325 4.369188 2.809061 19 C 4.567760 5.247981 4.347396 3.823436 2.384291 20 C 4.235962 4.480961 3.122916 2.573712 1.395064 21 C 5.605173 4.642650 2.502690 1.475126 2.479200 22 C 6.762984 5.507458 3.522772 2.569386 3.709641 23 C 8.756233 7.150573 5.541222 4.742986 5.972426 24 C 8.951039 7.585183 5.612742 4.796231 5.884636 25 C 10.305278 9.005898 6.929711 6.158345 7.158696 26 C 11.417508 9.973866 8.039876 7.296545 8.371692 27 C 12.680368 11.296922 9.278488 8.555030 9.570228 28 C 12.949605 11.747760 9.557871 8.844386 9.729729 29 C 11.983442 10.941629 8.647002 7.933688 8.709865 30 C 10.642268 9.571983 7.306175 6.561193 7.378109 31 C 14.317774 13.151971 10.927995 10.234652 11.080851 32 H 1.080961 3.125820 4.444050 5.194238 4.668429 33 H 3.144926 1.080648 2.860444 3.378155 4.049282 34 H 4.151712 3.435522 3.727807 2.773532 2.168886 35 H 5.358691 6.267416 6.086237 5.455030 3.893554 36 H 5.893890 5.272440 2.961147 2.194495 2.699543 37 H 9.584845 7.865076 6.441842 5.691801 6.940797 38 H 11.387217 9.798985 8.067076 7.337612 8.499943 39 H 13.550761 12.081792 10.154544 9.445104 10.504253 40 H 12.376740 11.488756 9.114363 8.430155 9.081753 41 H 9.932532 9.027504 6.680749 5.942865 6.631913 42 H 3.749358 3.347611 1.089159 2.178740 2.839285 43 H 4.135837 2.798596 1.094356 2.152201 3.465368 16 17 18 19 20 16 C 0.000000 17 C 1.388968 0.000000 18 C 2.432723 1.398745 0.000000 19 C 2.744691 2.358304 1.369802 0.000000 20 C 2.404477 2.756183 2.408594 1.364640 0.000000 21 C 3.617377 4.783349 5.101003 4.340190 3.042715 22 C 4.640834 5.864813 6.303414 5.627696 4.379490 23 C 6.652821 7.923946 8.541354 7.996739 6.786790 24 C 6.751433 7.926275 8.326198 7.624133 6.436483 25 C 8.064911 9.168649 9.458591 8.690625 7.556529 26 C 9.195074 10.338751 10.720531 10.012704 8.869158 27 C 10.428321 11.520682 11.818371 11.063518 9.960872 28 C 10.673983 11.672357 11.806729 10.963269 9.928236 29 C 9.720094 10.652234 10.675402 9.771221 8.776130 30 C 8.387617 9.366323 9.452125 8.570736 7.521348 31 C 12.034589 12.992994 13.070463 12.204692 11.211652 32 H 4.580234 4.602349 4.773572 4.807673 4.752689 33 H 4.046265 5.112569 6.039039 5.979619 5.112872 34 H 1.083274 2.133559 3.400990 3.826163 3.397895 35 H 3.405188 2.151924 1.087719 2.171526 3.406093 36 H 3.988230 4.939331 4.954684 3.976974 2.728877 37 H 7.525674 8.808467 9.502662 9.018913 7.820058 38 H 9.225951 10.430462 10.944488 10.323174 9.150082 39 H 11.313935 12.431823 12.788783 12.071495 10.958460 40 H 10.135517 10.974283 10.862652 9.900061 8.986424 41 H 7.705441 8.613032 8.588764 7.645835 6.634705 42 H 4.030870 4.975991 5.064508 4.143196 2.924199 43 H 4.363731 5.584130 6.073172 5.418304 4.157658 21 22 23 24 25 21 C 0.000000 22 C 1.382829 0.000000 23 C 3.807973 2.441688 0.000000 24 C 3.538703 2.229788 1.396259 0.000000 25 C 4.808679 3.602238 2.541601 1.465706 0.000000 26 C 6.031908 4.733996 3.009339 2.505117 1.402238 27 C 7.228445 5.988959 4.393184 3.773909 2.423874 28 C 7.426439 6.336505 5.213563 4.269579 2.804051 29 C 6.473320 5.543348 4.960287 3.754499 2.422626 30 C 5.108042 4.159717 3.787556 2.477550 1.402797 31 C 8.801883 7.745987 6.613606 5.695066 4.229550 32 H 6.513651 7.728089 9.786818 9.930593 11.262984 33 H 4.681404 5.298417 6.622749 7.235012 8.677918 34 H 3.915261 4.713355 6.435105 6.754218 8.129895 35 H 6.147211 7.326908 9.539812 9.294148 10.379682 36 H 1.084710 2.084451 4.471637 3.877565 4.926721 37 H 4.855712 3.505727 1.081498 2.230419 2.926808 38 H 6.211663 4.846705 2.695963 2.737730 2.163630 39 H 8.166979 6.881821 5.049763 4.652257 3.408890 40 H 6.955124 6.185665 5.908647 4.625150 3.407914 41 H 4.467852 3.759605 4.057816 2.662069 2.144749 42 H 2.694786 3.823247 5.978440 5.810387 6.999546 43 H 2.795289 3.427579 5.073201 5.295612 6.614564 26 27 28 29 30 26 C 0.000000 27 C 1.384426 0.000000 28 C 2.413293 1.403196 0.000000 29 C 2.786764 2.425421 1.403380 0.000000 30 C 2.414752 2.789311 2.414762 1.384233 0.000000 31 C 3.716041 2.450909 1.425500 2.453906 3.718825 32 H 12.409215 13.653901 13.870671 12.858253 11.532516 33 H 9.531497 10.883863 11.452349 10.756573 9.387125 34 H 9.147968 10.434823 10.818352 9.975815 8.623664 35 H 11.645266 12.707244 12.645849 11.492271 10.312574 36 H 6.259134 7.329077 7.320333 6.219084 4.920732 37 H 2.869324 4.201361 5.257543 5.291705 4.306564 38 H 1.086140 2.132579 3.391583 3.872850 3.404751 39 H 2.149308 1.084884 2.155722 3.406736 3.874166 40 H 3.871773 3.406425 2.155341 1.085042 2.148653 41 H 3.391928 3.873891 3.403617 2.150644 1.084722 42 H 8.191471 9.343529 9.474822 8.466644 7.180661 43 H 7.607421 8.865454 9.253786 8.458915 7.132421 31 32 33 34 35 31 C 0.000000 32 H 15.223764 0.000000 33 H 12.867805 4.159216 0.000000 34 H 12.205410 4.867621 3.559221 0.000000 35 H 13.874467 5.310388 6.986184 4.278659 0.000000 36 H 8.633254 6.699959 5.481269 4.525581 5.944673 37 H 6.584748 10.633767 7.229497 7.203327 10.493765 38 H 4.581516 12.412186 9.250808 9.052677 11.894962 39 H 2.668646 14.545028 11.602348 11.253775 13.682785 40 H 2.672415 13.198378 11.391161 10.490909 11.624024 41 H 4.601543 10.774710 8.954092 8.053826 9.429295 42 H 10.795659 4.591237 3.844301 4.479649 6.087686 43 H 10.628198 5.166198 2.784490 4.380353 7.143735 36 37 38 39 40 36 H 0.000000 37 H 5.550470 0.000000 38 H 6.612449 2.186700 0.000000 39 H 8.333538 4.645579 2.459831 0.000000 40 H 6.542501 6.319635 4.957827 4.299315 0.000000 41 H 4.101261 4.788570 4.294772 4.958770 2.488038 42 H 2.746041 6.938669 8.348534 10.270713 8.821898 43 H 3.417329 5.881401 7.543685 9.679063 9.012354 41 42 43 41 H 0.000000 42 H 6.455244 0.000000 43 H 6.637204 1.785301 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): 0.3466195 0.0570328 0.0542723 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 2810.7528418950 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. Nuclear repulsion after empirical dispersion term = 2810.7494037084 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-87245.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. SCF Done: E(RM06L) = -1754.59598540 A.U. after 3 cycles NFock= 3 Conv=0.19D-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 0.11314867D+02 **** Warning!!: The smallest alpha delta epsilon is 0.10547555D-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. 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 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= 4.58D+03 6.23D+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= 5.56D+03 1.02D+01. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.75D+01 5.31D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 3.04D-01 3.71D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.49D-04 1.38D-03. 115 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 7.39D-07 5.70D-05. 32 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 4.66D-10 1.14D-06. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 4.16D-13 5.91D-08. 3 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 5.02D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.27D-13 Solved reduced A of dimension 798 with 132 vectors. Isotropic polarizability for W= 0.000000 405.99 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 -- -88.61261 -24.53571 -24.53550 -19.04028 -14.28324 Alpha occ. eigenvalues -- -14.22299 -14.21448 -14.19795 -14.18258 -10.18305 Alpha occ. eigenvalues -- -10.16565 -10.16119 -10.15603 -10.14586 -10.13790 Alpha occ. eigenvalues -- -10.13575 -10.12879 -10.12831 -10.11800 -10.11660 Alpha occ. eigenvalues -- -10.11013 -10.10857 -10.10847 -10.10654 -10.10632 Alpha occ. eigenvalues -- -10.10603 -10.09848 -10.08783 -10.08504 -10.07639 Alpha occ. eigenvalues -- -7.96573 -5.87717 -5.87310 -5.86925 -1.20955 Alpha occ. eigenvalues -- -1.20513 -1.05820 -1.04234 -0.96419 -0.87861 Alpha occ. eigenvalues -- -0.87682 -0.85559 -0.84683 -0.81775 -0.80398 Alpha occ. eigenvalues -- -0.80319 -0.78000 -0.75149 -0.74770 -0.72461 Alpha occ. 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0.03278 0.05211 0.06621 0.07323 Alpha virt. eigenvalues -- 0.07578 0.08769 0.09250 0.10338 0.11134 Alpha virt. eigenvalues -- 0.11810 0.12094 0.12352 0.12605 0.13530 Alpha virt. eigenvalues -- 0.14100 0.14453 0.14901 0.15675 0.16097 Alpha virt. eigenvalues -- 0.16817 0.17359 0.18243 0.19028 0.19437 Alpha virt. eigenvalues -- 0.20697 0.21174 0.22641 0.22854 0.23452 Alpha virt. eigenvalues -- 0.24428 0.26230 0.26763 0.27279 0.28831 Alpha virt. eigenvalues -- 0.30029 0.30435 0.31533 0.32856 0.33254 Alpha virt. eigenvalues -- 0.34039 0.34998 0.36190 0.37527 0.38276 Alpha virt. eigenvalues -- 0.38664 0.40202 0.41809 0.42952 0.44510 Alpha virt. eigenvalues -- 0.45338 0.46608 0.47391 0.47635 0.48109 Alpha virt. eigenvalues -- 0.48636 0.49567 0.50204 0.50996 0.51492 Alpha virt. eigenvalues -- 0.51705 0.52352 0.52453 0.52980 0.53938 Alpha virt. eigenvalues -- 0.54071 0.54389 0.54971 0.55315 0.55588 Alpha virt. eigenvalues -- 0.56389 0.57053 0.57392 0.58066 0.58495 Alpha virt. eigenvalues -- 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0.490905 4.977209 31 C 0.000661 0.004901 -0.040332 0.264872 -0.040362 0.004370 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 -0.003669 0.001653 0.000078 -0.000000 0.000001 -0.000199 38 H -0.036837 0.367206 -0.029499 0.002549 0.000558 0.004257 39 H 0.001518 -0.027793 0.374441 -0.034194 0.003477 0.000521 40 H 0.001503 0.000510 0.003534 -0.035360 0.375188 -0.026764 41 H -0.032955 0.003696 0.000511 0.002341 -0.031489 0.374325 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 -0.000014 -0.000000 0.004268 2 F 0.000000 -0.000000 0.000000 -0.000953 -0.000249 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000017 -0.000010 0.014366 4 O 0.000000 0.000000 0.002697 0.009095 -0.000000 0.002640 5 H 0.000000 0.000000 -0.000100 -0.001396 0.000000 0.000014 6 N 0.000000 -0.041713 -0.028793 0.000071 0.000000 -0.000000 7 N 0.000000 -0.049424 0.002637 -0.000063 -0.000002 -0.000006 8 N 0.000000 0.005266 -0.045405 0.000129 -0.000000 -0.000003 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000312 10 N 0.845150 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.405654 0.006556 -0.000030 0.000002 -0.000000 12 C 0.000000 0.006519 0.391494 0.000631 -0.000000 -0.000005 13 C 0.000000 -0.000125 0.002690 -0.000668 0.000001 -0.000507 14 C 0.000000 0.000001 -0.000193 -0.007496 0.000011 -0.025862 15 C -0.000000 -0.000008 0.000079 -0.042929 0.000653 -0.007125 16 C 0.000000 -0.000001 0.000008 0.361939 0.003842 -0.000194 17 C 0.000000 0.000004 -0.000002 -0.018905 -0.041309 0.000003 18 C 0.000000 0.000011 0.000000 0.005047 0.366462 -0.000012 19 C -0.000000 0.000002 0.000000 0.000245 -0.027752 0.000152 20 C 0.000000 0.000000 -0.000003 0.002644 0.001771 -0.000267 21 C -0.000000 -0.000000 0.000025 0.000412 0.000001 0.360774 22 C -0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.029993 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000060 24 C -0.000006 0.000000 0.000000 -0.000000 0.000000 0.000295 25 C 0.000661 0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004901 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040332 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.264872 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040362 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004370 -0.000000 0.000000 0.000000 -0.000000 -0.000005 31 C 4.710068 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.515762 -0.000101 0.000000 0.000000 0.000000 33 H -0.000000 -0.000101 0.495048 0.000043 0.000000 -0.000001 34 H -0.000000 0.000000 0.000043 0.546661 -0.000140 -0.000025 35 H 0.000000 0.000000 0.000000 -0.000140 0.526671 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000025 0.000000 0.480360 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000189 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003498 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003776 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000147 -0.000000 -0.000000 0.000000 -0.000000 0.000063 42 H 0.000000 -0.000023 -0.000116 -0.000005 -0.000000 0.000065 43 H 0.000000 0.000006 0.000601 -0.000011 -0.000000 0.000107 37 38 39 40 41 42 1 S -0.030406 0.000005 -0.000000 -0.000000 0.000071 -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 0.009322 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002708 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000203 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000165 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003782 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029594 9 N 0.003833 -0.000021 0.000001 -0.000004 0.013535 0.000003 10 N 0.000000 -0.000000 0.000750 0.000700 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000214 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003499 13 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.383491 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.032392 15 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.005451 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000107 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 0.000067 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000218 21 C -0.000083 0.000000 0.000000 -0.000000 -0.000020 -0.001078 22 C 0.003030 -0.000003 -0.000000 -0.000000 -0.000288 0.000249 23 C 0.360519 0.003846 0.000003 0.000002 0.000516 0.000000 24 C -0.008666 -0.009241 -0.000148 -0.000135 -0.009163 0.000000 25 C -0.003669 -0.036837 0.001518 0.001503 -0.032955 0.000000 26 C 0.001653 0.367206 -0.027793 0.000510 0.003696 0.000000 27 C 0.000078 -0.029499 0.374441 0.003534 0.000511 -0.000000 28 C -0.000000 0.002549 -0.034194 -0.035360 0.002341 0.000000 29 C 0.000001 0.000558 0.003477 0.375188 -0.031489 0.000000 30 C -0.000199 0.004257 0.000521 -0.026764 0.374325 0.000000 31 C 0.000000 -0.000189 -0.003498 -0.003776 -0.000147 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000023 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000116 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000005 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000063 0.000065 37 H 0.484539 0.000837 0.000000 0.000000 -0.000006 0.000000 38 H 0.000837 0.573300 -0.004157 0.000018 -0.000155 0.000000 39 H 0.000000 -0.004157 0.517989 -0.000148 0.000016 0.000000 40 H 0.000000 0.000018 -0.000148 0.514152 -0.003424 0.000000 41 H -0.000006 -0.000155 0.000016 -0.003424 0.504577 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.493991 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019958 43 1 S 0.000727 2 F -0.000000 3 F 0.000132 4 O -0.001872 5 H -0.000230 6 N 0.000075 7 N 0.002748 8 N -0.037492 9 N -0.000023 10 N 0.000000 11 C -0.000271 12 C -0.001118 13 C 0.386648 14 C -0.042370 15 C 0.005700 16 C 0.000035 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000022 21 C -0.002276 22 C 0.001153 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 0.000601 34 H -0.000011 35 H -0.000000 36 H 0.000107 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019958 43 H 0.546132 Mulliken charges: 1 1 S 0.328589 2 F -0.318941 3 F -0.327594 4 O -0.589841 5 H 0.340280 6 N -0.480180 7 N -0.278605 8 N -0.277010 9 N -0.504392 10 N -0.469461 11 C 0.200917 12 C 0.261151 13 C -0.075449 14 C 0.235893 15 C -0.019132 16 C -0.238859 17 C 0.426886 18 C -0.231847 19 C -0.099901 20 C 0.380084 21 C -0.149879 22 C 0.073467 23 C -0.393290 24 C 0.321566 25 C 0.063026 26 C -0.148859 27 C -0.133077 28 C 0.076021 29 C -0.128710 30 C -0.140974 31 C 0.258288 32 H 0.158170 33 H 0.172805 34 H 0.145748 35 H 0.170049 36 H 0.200537 37 H 0.188541 38 H 0.127526 39 H 0.171221 40 H 0.174003 41 H 0.177995 42 H 0.191699 43 H 0.161541 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.328589 2 F -0.318941 3 F -0.327594 4 O -0.249561 6 N -0.480180 7 N -0.278605 8 N -0.277010 9 N -0.504392 10 N -0.469461 11 C 0.359087 12 C 0.433956 13 C 0.277790 14 C 0.235893 15 C -0.019132 16 C -0.093111 17 C 0.426886 18 C -0.061798 19 C -0.099901 20 C 0.380084 21 C 0.050657 22 C 0.073467 23 C -0.204749 24 C 0.321566 25 C 0.063026 26 C -0.021334 27 C 0.038144 28 C 0.076021 29 C 0.045294 30 C 0.037021 31 C 0.258288 APT charges: 1 1 S 0.115978 2 F -0.628074 3 F -0.285539 4 O -0.391079 5 H 0.160982 6 N -0.469116 7 N -0.233545 8 N -0.340740 9 N -0.275987 10 N -0.406938 11 C 0.245007 12 C 0.339729 13 C 0.435393 14 C 0.114932 15 C 0.219357 16 C -0.207966 17 C 0.643662 18 C 0.282113 19 C -0.379176 20 C 0.121380 21 C 0.137190 22 C 0.203753 23 C -0.403142 24 C 0.202053 25 C 0.159677 26 C -0.117877 27 C 0.056702 28 C -0.041010 29 C 0.019863 30 C -0.148826 31 C 0.283868 32 H 0.048802 33 H 0.078140 34 H 0.081827 35 H 0.017341 36 H 0.048458 37 H 0.100430 38 H 0.048214 39 H 0.031146 40 H 0.034736 41 H 0.085993 42 H 0.034745 43 H -0.022454 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.115978 2 F -0.628074 3 F -0.285539 4 O -0.230097 6 N -0.469116 7 N -0.233545 8 N -0.340740 9 N -0.275987 10 N -0.406938 11 C 0.293809 12 C 0.417869 13 C 0.447684 14 C 0.114932 15 C 0.219357 16 C -0.126139 17 C 0.643662 18 C 0.299454 19 C -0.379176 20 C 0.121380 21 C 0.185648 22 C 0.203753 23 C -0.302712 24 C 0.202053 25 C 0.159677 26 C -0.069663 27 C 0.087848 28 C -0.041010 29 C 0.054600 30 C -0.062833 31 C 0.283868 Electronic spatial extent (au): = 102060.7919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3094 Y= -4.5523 Z= 1.2186 Tot= 4.7227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3273 YY= -240.6535 ZZ= -227.2313 XY= -7.5748 XZ= 21.9013 YZ= -44.2564 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.4101 YY= -23.9161 ZZ= -10.4939 XY= -7.5748 XZ= 21.9013 YZ= -44.2564 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1146.5776 YYY= -4729.5183 ZZZ= -5398.5926 XYY= -476.5264 XXY= -1386.3486 XXZ= -1186.6389 XZZ= -105.0341 YZZ= -2373.6205 YYZ= -1887.1188 XYZ= 108.1050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7356.8080 YYYY= -70430.6207 ZZZZ= -110082.7365 XXXY= -8362.1791 XXXZ= -5680.8893 YYYX= -9445.3733 YYYZ= -35062.4101 ZZZX= -2797.9390 ZZZY= -50386.1423 XXYY= -12159.0917 XXZZ= -12765.8248 YYZZ= -34448.5365 XXYZ= -9161.4730 YYXZ= -1434.3665 ZZXY= -1084.9854 N-N= 2.810749403708D+03 E-N=-9.729687588850D+03 KE= 1.743387897594D+03 Exact polarizability: 162.987 -30.015 300.745 -35.479 -92.337 754.230 Approx polarizability: 441.966-740.6873772.2501033.117********8366.699 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 --- -4.5376 -0.0014 -0.0011 0.0009 2.1494 3.2107 Low frequencies --- 16.4312 19.4884 29.4432 Diagonal vibrational polarizability: 111.2237967 67.9909349 87.2061018 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 -- 16.3506 19.4428 29.4283 Red. masses -- 8.9519 4.4559 6.9460 Frc consts -- 0.0014 0.0010 0.0035 IR Inten -- 0.5457 0.1223 0.9714 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.02 -0.02 0.06 0.01 0.01 0.16 0.07 0.01 2 9 0.18 -0.02 -0.21 -0.03 0.08 0.00 -0.01 0.03 -0.05 3 9 -0.15 0.03 0.01 0.05 -0.00 0.00 -0.06 0.06 -0.03 4 8 -0.11 0.02 -0.01 -0.05 0.01 -0.01 -0.07 0.06 0.00 5 1 -0.11 0.01 -0.05 -0.05 0.03 0.02 -0.07 0.07 0.03 6 7 0.12 -0.02 0.14 -0.04 -0.07 0.00 0.03 -0.20 0.11 7 7 0.03 -0.00 0.09 0.00 -0.06 -0.01 -0.04 -0.12 -0.06 8 7 -0.02 0.01 0.10 -0.02 -0.05 -0.00 -0.04 -0.05 0.02 9 7 -0.13 0.00 -0.01 0.01 0.01 0.00 0.01 0.05 0.01 10 7 0.25 -0.03 0.09 -0.10 -0.03 -0.02 -0.14 -0.13 0.02 11 6 0.12 -0.02 0.12 -0.01 -0.07 -0.01 -0.00 -0.21 -0.00 12 6 0.03 -0.00 0.13 -0.05 -0.06 0.01 0.00 -0.10 0.12 13 6 -0.11 0.03 0.08 -0.01 -0.03 -0.01 -0.06 0.05 -0.01 14 6 -0.12 0.02 -0.01 -0.02 0.00 -0.01 -0.06 0.06 -0.01 15 6 -0.06 0.01 -0.06 -0.00 0.02 -0.00 -0.04 0.05 -0.03 16 6 0.03 -0.00 -0.11 -0.02 0.04 -0.00 -0.03 0.05 -0.03 17 6 0.10 -0.01 -0.16 -0.01 0.06 0.00 -0.02 0.04 -0.04 18 6 0.08 -0.01 -0.16 0.03 0.06 0.00 -0.01 0.04 -0.06 19 6 -0.00 0.00 -0.10 0.05 0.04 0.00 -0.02 0.05 -0.05 20 6 -0.07 0.01 -0.05 0.03 0.02 -0.00 -0.04 0.05 -0.04 21 6 -0.18 0.02 -0.02 -0.01 0.01 -0.00 -0.06 0.07 -0.01 22 6 -0.14 0.01 -0.02 0.01 0.01 0.00 0.02 0.07 0.00 23 6 -0.03 0.01 -0.01 0.08 0.01 0.02 0.19 0.05 0.02 24 6 -0.07 0.00 -0.00 0.05 0.01 0.01 0.09 0.04 0.01 25 6 -0.02 -0.01 0.01 0.03 0.00 0.01 0.06 0.01 0.02 26 6 0.10 -0.00 0.03 0.24 0.03 0.05 -0.09 -0.03 -0.03 27 6 0.16 -0.01 0.05 0.21 0.02 0.04 -0.13 -0.06 -0.03 28 6 0.11 -0.02 0.05 -0.03 -0.01 -0.01 -0.03 -0.05 0.02 29 6 -0.01 -0.02 0.04 -0.23 -0.03 -0.05 0.13 -0.01 0.07 30 6 -0.07 -0.01 0.02 -0.20 -0.02 -0.04 0.17 0.02 0.07 31 6 0.19 -0.03 0.07 -0.07 -0.02 -0.01 -0.09 -0.09 0.02 32 1 0.18 -0.04 0.12 -0.00 -0.08 -0.01 0.01 -0.28 -0.04 33 1 0.01 0.01 0.14 -0.07 -0.05 0.01 0.02 -0.06 0.19 34 1 0.04 -0.00 -0.11 -0.05 0.04 -0.00 -0.04 0.05 -0.02 35 1 0.14 -0.02 -0.21 0.04 0.07 0.00 0.01 0.03 -0.08 36 1 -0.22 0.02 -0.03 -0.02 0.01 -0.01 -0.11 0.07 -0.03 37 1 0.01 0.01 -0.00 0.10 0.01 0.02 0.29 0.05 0.03 38 1 0.14 0.00 0.03 0.44 0.05 0.09 -0.19 -0.04 -0.08 39 1 0.25 -0.01 0.06 0.37 0.04 0.08 -0.26 -0.09 -0.08 40 1 -0.05 -0.03 0.04 -0.42 -0.05 -0.08 0.21 -0.01 0.11 41 1 -0.16 -0.01 0.01 -0.35 -0.04 -0.07 0.28 0.05 0.11 42 1 -0.13 0.04 0.08 0.01 -0.04 -0.01 -0.06 0.06 -0.07 43 1 -0.14 0.05 0.12 -0.03 -0.04 -0.00 -0.06 0.09 0.04 4 5 6 A A A Frequencies -- 33.0854 42.2543 48.0230 Red. masses -- 8.6986 7.7594 8.7472 Frc consts -- 0.0056 0.0082 0.0119 IR Inten -- 0.4547 0.7857 0.4205 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.02 -0.07 0.14 -0.09 0.03 -0.02 -0.07 -0.02 2 9 -0.25 0.01 0.16 -0.13 0.14 -0.02 0.20 0.09 -0.09 3 9 0.04 0.03 -0.07 -0.01 -0.07 0.05 -0.19 0.05 0.21 4 8 0.07 0.04 -0.03 -0.11 -0.07 -0.07 0.08 0.01 -0.03 5 1 0.07 0.02 -0.05 -0.10 -0.07 -0.03 0.08 -0.01 -0.06 6 7 0.32 -0.13 0.13 0.14 0.10 0.02 0.05 -0.13 0.04 7 7 0.05 -0.06 -0.04 0.10 0.04 0.13 -0.16 -0.06 -0.13 8 7 0.09 0.00 0.03 -0.01 -0.01 0.05 0.00 0.00 -0.04 9 7 -0.02 0.02 -0.04 -0.08 -0.10 -0.03 0.05 -0.07 0.00 10 7 0.11 -0.04 0.01 -0.01 0.20 -0.11 0.01 0.17 -0.10 11 6 0.19 -0.13 0.02 0.19 0.10 0.10 -0.12 -0.14 -0.08 12 6 0.25 -0.04 0.13 0.02 0.02 -0.01 0.12 -0.04 0.06 13 6 0.04 0.07 -0.00 -0.08 -0.08 0.05 0.03 0.06 -0.05 14 6 0.04 0.04 -0.02 -0.10 -0.07 -0.03 0.04 0.01 0.00 15 6 0.01 0.03 -0.01 -0.05 -0.03 -0.02 -0.00 0.03 0.05 16 6 -0.06 0.02 0.04 -0.08 0.03 -0.04 0.10 0.04 -0.03 17 6 -0.16 0.02 0.10 -0.09 0.08 -0.01 0.07 0.07 0.00 18 6 -0.18 0.02 0.09 -0.05 0.09 0.04 -0.08 0.08 0.13 19 6 -0.10 0.02 0.03 -0.02 0.03 0.06 -0.17 0.07 0.21 20 6 -0.01 0.03 -0.02 -0.02 -0.02 0.03 -0.13 0.05 0.16 21 6 0.02 0.04 -0.03 -0.14 -0.10 -0.03 0.07 -0.04 0.03 22 6 -0.02 0.03 -0.04 -0.05 -0.10 -0.02 0.05 -0.07 0.00 23 6 -0.11 0.01 -0.07 0.18 -0.07 0.05 -0.04 -0.08 -0.02 24 6 -0.07 0.01 -0.05 0.04 -0.08 0.00 0.01 -0.07 -0.01 25 6 -0.05 0.00 -0.05 0.03 -0.04 -0.01 0.00 -0.05 -0.02 26 6 0.01 -0.00 -0.04 -0.03 -0.01 0.01 0.01 -0.01 0.01 27 6 0.04 -0.02 -0.03 -0.04 0.05 -0.01 0.01 0.04 -0.00 28 6 0.02 -0.02 -0.02 0.01 0.06 -0.06 0.01 0.04 -0.05 29 6 -0.05 -0.02 -0.02 0.07 0.02 -0.08 -0.00 0.01 -0.08 30 6 -0.08 -0.00 -0.04 0.08 -0.03 -0.06 -0.00 -0.04 -0.07 31 6 0.07 -0.03 -0.00 -0.00 0.13 -0.08 0.01 0.10 -0.07 32 1 0.21 -0.20 -0.01 0.29 0.15 0.14 -0.23 -0.20 -0.13 33 1 0.31 -0.01 0.20 -0.06 -0.01 -0.08 0.26 -0.01 0.14 34 1 -0.07 0.02 0.05 -0.12 0.03 -0.07 0.21 0.04 -0.12 35 1 -0.26 0.01 0.15 -0.05 0.13 0.07 -0.11 0.09 0.16 36 1 0.05 0.04 -0.02 -0.22 -0.10 -0.04 0.08 -0.05 0.07 37 1 -0.16 0.00 -0.09 0.30 -0.06 0.08 -0.09 -0.08 -0.03 38 1 0.04 0.00 -0.05 -0.09 -0.02 0.04 0.03 -0.01 0.05 39 1 0.09 -0.02 -0.03 -0.09 0.08 0.01 0.02 0.07 0.02 40 1 -0.07 -0.02 -0.02 0.11 0.04 -0.12 -0.01 0.01 -0.12 41 1 -0.12 0.00 -0.04 0.12 -0.06 -0.08 -0.01 -0.07 -0.09 42 1 0.00 0.09 -0.04 -0.08 -0.10 0.11 -0.02 0.09 -0.10 43 1 0.04 0.12 0.04 -0.13 -0.12 0.05 0.09 0.12 -0.03 7 8 9 A A A Frequencies -- 58.9804 72.5792 89.2118 Red. masses -- 9.8381 5.9517 8.5231 Frc consts -- 0.0202 0.0185 0.0400 IR Inten -- 0.4599 1.0262 0.3474 Atom AN X Y Z X Y Z X Y Z 1 16 0.24 0.02 0.04 0.04 0.03 0.00 0.02 0.02 0.10 2 9 -0.00 0.02 0.04 0.05 -0.03 -0.01 0.04 0.09 -0.11 3 9 0.08 0.00 -0.01 -0.10 0.04 0.05 0.01 -0.12 0.06 4 8 0.07 0.01 0.01 0.00 0.01 0.01 -0.06 -0.11 -0.04 5 1 0.08 -0.01 0.07 -0.00 0.04 -0.00 -0.06 -0.08 0.01 6 7 -0.10 -0.04 0.01 -0.12 -0.04 -0.06 0.24 0.05 -0.14 7 7 -0.10 -0.01 -0.04 0.32 -0.05 0.02 -0.13 -0.01 -0.07 8 7 0.01 0.01 0.00 0.01 -0.06 -0.03 -0.04 -0.06 -0.12 9 7 -0.20 -0.03 -0.05 0.02 0.04 -0.01 0.00 0.08 -0.02 10 7 0.39 0.05 0.07 0.09 -0.06 0.04 0.04 -0.24 0.18 11 6 -0.16 -0.04 -0.03 0.23 -0.04 0.00 0.04 0.06 -0.09 12 6 0.00 -0.00 0.03 -0.24 -0.05 -0.08 0.19 -0.03 -0.16 13 6 0.04 0.04 0.00 0.03 -0.03 -0.03 -0.02 -0.15 -0.09 14 6 0.04 0.02 0.01 0.04 0.01 -0.01 -0.02 -0.11 -0.04 15 6 0.03 0.01 0.02 0.03 0.00 -0.00 -0.03 -0.08 -0.01 16 6 0.01 0.01 0.04 0.08 -0.01 -0.03 -0.01 -0.03 -0.06 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 -0.03 0.04 0.06 19 6 0.08 0.01 -0.01 -0.17 0.01 0.10 -0.05 -0.01 0.11 20 6 0.06 0.01 0.00 -0.07 0.01 0.05 -0.02 -0.07 0.05 21 6 -0.02 0.01 0.00 0.06 0.02 -0.01 0.02 -0.07 -0.04 22 6 -0.02 -0.00 -0.01 0.04 0.03 -0.01 0.01 0.01 0.01 23 6 0.10 -0.00 0.01 -0.00 0.04 -0.01 0.00 0.11 0.08 24 6 -0.13 -0.03 -0.03 -0.01 0.04 -0.02 -0.01 0.13 0.02 25 6 -0.23 -0.04 -0.05 -0.05 0.03 -0.02 -0.04 0.14 0.01 26 6 -0.23 -0.03 -0.05 -0.05 0.01 -0.03 -0.04 0.11 -0.01 27 6 -0.15 -0.02 -0.04 -0.04 -0.00 -0.03 -0.04 0.06 -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 -0.04 -0.06 -0.06 0.02 -0.01 -0.05 0.13 0.06 31 6 0.15 0.02 0.02 0.02 -0.03 0.02 -0.01 -0.06 0.10 32 1 -0.26 -0.06 -0.06 0.42 -0.03 0.04 0.01 0.11 -0.06 33 1 0.08 0.01 0.07 -0.51 -0.05 -0.13 0.30 -0.06 -0.20 34 1 -0.02 0.01 0.06 0.17 -0.01 -0.07 -0.00 -0.03 -0.11 35 1 0.07 0.01 -0.00 -0.21 -0.02 0.14 -0.04 0.08 0.10 36 1 -0.12 0.01 -0.02 0.06 0.02 -0.01 0.04 -0.06 -0.09 37 1 0.22 0.00 0.04 -0.02 0.04 -0.01 0.00 0.14 0.12 38 1 -0.27 -0.04 -0.06 -0.04 0.02 -0.05 -0.03 0.11 -0.04 39 1 -0.12 -0.01 -0.03 -0.02 -0.01 -0.03 -0.03 0.03 -0.02 40 1 -0.12 -0.02 -0.04 -0.05 0.01 0.01 -0.06 0.08 0.11 41 1 -0.26 -0.04 -0.07 -0.07 0.03 -0.00 -0.06 0.16 0.08 42 1 0.03 0.04 -0.02 0.05 -0.02 -0.07 0.01 -0.17 -0.03 43 1 0.05 0.05 0.00 0.03 -0.01 -0.01 -0.02 -0.20 -0.15 10 11 12 A A A Frequencies -- 103.4016 129.8012 138.3575 Red. masses -- 6.6309 7.7331 9.7027 Frc consts -- 0.0418 0.0768 0.1094 IR Inten -- 1.3490 1.8849 1.7821 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.03 0.04 -0.02 0.07 -0.05 -0.04 -0.05 -0.01 2 9 -0.03 -0.03 0.03 0.09 -0.03 -0.08 -0.16 0.04 0.04 3 9 -0.10 0.06 0.03 0.12 0.01 -0.15 -0.20 0.00 0.14 4 8 -0.05 0.04 0.02 -0.19 0.02 0.04 -0.01 -0.03 -0.03 5 1 -0.04 0.03 0.13 -0.21 0.13 -0.01 -0.01 -0.03 -0.06 6 7 0.17 -0.02 -0.08 0.05 0.05 -0.00 -0.09 0.02 0.09 7 7 0.03 0.00 -0.14 -0.09 -0.02 0.11 0.01 0.01 0.11 8 7 -0.13 0.02 -0.14 0.00 -0.08 0.06 0.08 0.01 0.12 9 7 0.13 -0.03 0.09 0.23 0.05 0.08 0.31 0.00 0.02 10 7 0.08 0.15 0.01 0.16 0.21 -0.04 0.20 -0.26 0.08 11 6 0.20 -0.02 -0.10 -0.06 0.06 0.07 -0.09 0.02 0.10 12 6 -0.03 0.01 -0.10 0.08 -0.04 -0.01 0.01 0.01 0.11 13 6 -0.07 0.05 -0.13 -0.02 -0.15 0.06 -0.00 -0.00 0.08 14 6 -0.04 0.04 0.02 -0.05 0.01 0.00 -0.02 -0.03 -0.02 15 6 -0.10 0.05 0.06 0.01 0.01 -0.03 0.00 -0.02 -0.04 16 6 -0.11 0.03 0.08 0.03 0.00 -0.04 -0.01 -0.01 -0.04 17 6 -0.01 -0.01 -0.00 -0.02 -0.01 -0.02 -0.02 0.01 -0.03 18 6 0.15 -0.02 -0.14 -0.16 0.00 0.06 0.12 -0.00 -0.10 19 6 0.12 0.00 -0.13 -0.15 0.01 0.04 0.09 -0.01 -0.08 20 6 -0.03 0.04 -0.01 -0.01 0.01 -0.04 -0.03 -0.02 -0.00 21 6 0.09 0.01 0.07 0.05 0.07 0.02 0.05 -0.04 -0.01 22 6 0.10 -0.01 0.07 0.12 0.08 0.04 0.17 -0.04 0.01 23 6 -0.04 -0.05 0.03 0.04 0.01 -0.04 0.01 -0.01 0.00 24 6 0.03 -0.05 0.06 0.14 0.01 0.03 0.18 0.02 0.00 25 6 -0.02 -0.06 0.06 0.05 -0.05 0.03 0.08 0.06 -0.05 26 6 -0.05 -0.05 0.07 -0.02 -0.07 0.00 -0.01 0.08 -0.06 27 6 -0.07 -0.03 0.06 -0.12 -0.10 -0.01 -0.13 0.10 -0.10 28 6 -0.07 -0.03 0.04 -0.13 -0.10 -0.00 -0.14 0.10 -0.14 29 6 -0.08 -0.05 0.02 -0.13 -0.09 0.01 -0.12 0.09 -0.15 30 6 -0.05 -0.06 0.04 -0.03 -0.06 0.03 0.00 0.06 -0.11 31 6 -0.01 0.04 0.03 -0.02 -0.01 -0.01 -0.02 0.00 -0.07 32 1 0.35 -0.04 -0.09 -0.12 0.13 0.10 -0.16 0.02 0.09 33 1 -0.11 0.02 -0.10 0.16 -0.08 -0.06 0.04 0.01 0.11 34 1 -0.19 0.03 0.15 0.10 0.00 -0.07 -0.06 -0.01 -0.03 35 1 0.29 -0.03 -0.25 -0.24 -0.01 0.11 0.21 0.01 -0.16 36 1 0.13 0.01 0.11 0.14 0.08 0.00 0.09 -0.04 0.02 37 1 -0.12 -0.07 0.00 -0.04 -0.01 -0.08 -0.12 -0.00 -0.01 38 1 -0.03 -0.05 0.08 0.02 -0.06 -0.00 0.03 0.08 -0.02 39 1 -0.07 -0.02 0.07 -0.14 -0.11 -0.02 -0.17 0.12 -0.09 40 1 -0.08 -0.05 0.01 -0.16 -0.10 0.01 -0.15 0.09 -0.18 41 1 -0.05 -0.07 0.03 -0.01 -0.05 0.04 0.04 0.04 -0.12 42 1 -0.07 0.06 -0.18 0.08 -0.19 0.15 -0.04 0.00 0.11 43 1 0.00 0.09 -0.15 -0.12 -0.26 0.03 -0.05 0.00 0.13 13 14 15 A A A Frequencies -- 157.9788 161.3465 177.8892 Red. masses -- 7.8257 9.4894 9.0241 Frc consts -- 0.1151 0.1455 0.1683 IR Inten -- 4.0504 4.5992 1.1541 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 0.02 -0.10 -0.03 0.05 3 9 0.13 -0.10 -0.15 -0.21 -0.11 0.21 -0.12 0.26 -0.11 4 8 0.20 -0.04 -0.10 0.09 -0.07 -0.03 -0.07 0.02 -0.15 5 1 0.23 -0.17 -0.13 0.10 -0.10 -0.11 -0.08 0.10 -0.04 6 7 -0.10 -0.05 0.08 -0.05 0.01 -0.03 -0.03 0.02 -0.07 7 7 0.10 0.05 -0.09 0.04 -0.01 0.02 0.02 -0.05 0.06 8 7 0.06 0.14 -0.00 0.12 -0.03 0.02 0.14 -0.10 0.02 9 7 0.10 -0.04 0.04 -0.00 0.12 -0.03 -0.00 -0.08 0.01 10 7 0.05 0.07 0.10 -0.02 0.32 -0.08 -0.10 0.01 0.09 11 6 0.01 -0.06 -0.04 -0.06 0.01 -0.00 -0.08 0.03 0.00 12 6 -0.06 0.08 0.10 0.06 -0.02 -0.02 0.11 -0.06 -0.06 13 6 0.01 0.19 -0.03 0.06 -0.04 0.01 0.09 -0.13 0.02 14 6 0.02 -0.01 -0.06 0.05 -0.06 -0.05 0.05 -0.00 -0.06 15 6 -0.02 -0.05 -0.09 0.07 -0.10 -0.09 0.14 0.11 -0.12 16 6 -0.04 -0.01 -0.12 0.08 -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 0.04 -0.07 18 6 -0.10 0.05 -0.00 0.11 -0.00 -0.05 -0.08 0.03 -0.10 19 6 -0.06 0.00 -0.01 0.09 -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 -0.03 0.00 0.01 -0.07 0.07 -0.08 -0.00 22 6 0.04 -0.07 0.02 0.00 0.10 -0.03 0.06 -0.09 0.02 23 6 -0.01 -0.02 0.08 -0.01 0.12 -0.03 -0.09 -0.06 0.06 24 6 0.07 -0.01 0.07 -0.01 0.12 -0.03 -0.09 -0.05 0.03 25 6 0.04 0.01 0.08 -0.01 0.03 0.01 -0.09 -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 0.07 0.02 -0.17 0.00 0.04 0.04 0.10 28 6 -0.10 -0.01 0.08 -0.00 -0.19 0.11 0.06 0.05 0.11 29 6 -0.07 -0.01 0.08 -0.02 -0.11 0.16 0.04 0.02 0.08 30 6 -0.01 -0.00 0.09 -0.03 0.01 0.12 -0.05 -0.01 0.06 31 6 -0.05 0.02 0.09 -0.01 -0.08 0.07 0.02 0.04 0.10 32 1 0.02 -0.15 -0.09 -0.14 0.03 -0.01 -0.20 0.09 0.02 33 1 -0.12 0.14 0.18 0.10 -0.03 -0.03 0.19 -0.10 -0.11 34 1 -0.04 -0.01 -0.17 0.04 -0.06 -0.16 0.23 0.09 -0.12 35 1 -0.14 0.08 0.04 0.14 0.03 -0.05 -0.15 0.01 -0.07 36 1 -0.08 -0.09 -0.01 -0.02 0.01 -0.15 0.08 -0.08 0.04 37 1 -0.05 -0.01 0.10 -0.02 0.12 -0.03 -0.14 -0.05 0.07 38 1 0.01 0.01 0.10 0.04 -0.04 -0.13 -0.08 0.01 0.11 39 1 -0.09 -0.01 0.06 0.04 -0.25 -0.06 0.06 0.05 0.11 40 1 -0.09 -0.01 0.07 -0.04 -0.13 0.26 0.06 0.02 0.06 41 1 0.01 0.01 0.10 -0.05 0.08 0.18 -0.08 -0.01 0.05 42 1 -0.13 0.24 -0.08 0.04 -0.03 0.01 0.15 -0.15 0.06 43 1 0.08 0.30 0.02 0.04 -0.03 0.03 -0.00 -0.19 0.02 16 17 18 A A A Frequencies -- 193.5025 226.4524 252.4733 Red. masses -- 7.5217 7.4027 6.8907 Frc consts -- 0.1659 0.2237 0.2588 IR Inten -- 0.4034 4.4358 0.4114 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.04 -0.01 -0.00 -0.10 0.15 -0.00 -0.05 0.10 2 9 0.01 -0.08 0.12 0.12 -0.06 0.02 -0.09 -0.02 0.10 3 9 -0.01 0.11 0.03 0.02 0.12 -0.05 0.05 -0.01 0.03 4 8 0.02 0.01 -0.05 -0.00 -0.05 -0.13 -0.12 0.01 0.09 5 1 0.02 0.02 -0.13 0.01 -0.08 0.07 -0.13 0.09 -0.00 6 7 0.02 -0.01 -0.06 -0.03 0.00 0.04 0.07 -0.01 0.08 7 7 0.00 -0.01 -0.05 0.02 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 0.11 -0.04 9 7 -0.18 -0.03 -0.05 0.04 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 -0.06 -0.01 0.00 0.04 0.06 -0.02 -0.01 12 6 0.01 -0.01 -0.06 -0.01 0.00 0.04 -0.12 0.07 0.06 13 6 0.04 -0.01 -0.03 -0.03 -0.00 0.01 -0.08 0.06 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 0.06 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 -0.01 0.02 -0.01 0.03 -0.01 0.02 20 6 0.05 0.06 0.01 -0.03 0.07 0.04 0.11 -0.01 -0.04 21 6 -0.12 -0.04 -0.04 0.02 -0.12 -0.03 -0.07 -0.00 0.02 22 6 -0.24 -0.05 -0.06 0.04 -0.10 -0.03 0.04 -0.04 0.03 23 6 0.27 0.02 0.08 -0.06 0.08 0.10 -0.05 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 -0.03 0.05 -0.04 26 6 0.09 0.02 0.03 0.05 0.04 -0.19 -0.01 0.00 -0.08 27 6 -0.12 -0.01 -0.01 0.04 -0.13 -0.15 0.03 -0.05 -0.07 28 6 -0.20 -0.02 -0.01 0.01 -0.15 -0.04 0.05 -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 -0.03 0.04 -0.03 31 6 -0.11 -0.01 0.01 0.02 -0.15 -0.05 0.05 -0.06 -0.06 32 1 0.01 -0.00 -0.05 -0.02 -0.00 0.04 0.19 -0.08 -0.03 33 1 0.02 -0.02 -0.07 -0.02 0.01 0.04 -0.19 0.11 0.12 34 1 0.16 0.03 0.01 -0.20 0.07 0.19 0.42 -0.03 -0.22 35 1 -0.06 -0.02 0.06 0.09 0.00 -0.08 -0.19 -0.00 0.17 36 1 -0.13 -0.04 -0.02 0.03 -0.12 -0.01 -0.13 -0.01 0.05 37 1 0.52 0.05 0.15 -0.12 0.15 0.18 -0.12 0.04 0.09 38 1 0.13 0.02 0.04 0.08 0.07 -0.31 -0.01 0.01 -0.14 39 1 -0.19 -0.03 -0.03 0.07 -0.21 -0.22 0.04 -0.06 -0.08 40 1 -0.15 -0.02 -0.00 -0.04 -0.05 0.21 0.00 -0.01 0.05 41 1 0.16 0.03 0.07 -0.03 0.22 0.07 -0.04 0.05 -0.03 42 1 0.05 -0.01 -0.04 -0.07 0.01 0.02 -0.12 0.06 0.02 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 -- 276.6823 281.5839 290.8994 Red. masses -- 9.3476 5.9859 6.6305 Frc consts -- 0.4216 0.2796 0.3306 IR Inten -- 0.4303 2.1327 1.1319 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.16 -0.14 -0.04 0.04 -0.06 0.04 -0.02 2 9 -0.09 0.18 -0.14 -0.02 0.04 -0.06 0.00 0.03 0.01 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 0.34 -0.10 0.05 0.14 0.32 -0.10 -0.05 5 1 0.18 -0.05 0.34 -0.12 0.18 0.02 0.36 -0.36 -0.16 6 7 0.03 0.02 -0.08 -0.04 -0.01 -0.01 0.08 0.03 -0.02 7 7 -0.02 -0.06 0.06 0.08 0.02 -0.05 -0.14 -0.07 0.12 8 7 -0.00 -0.11 0.00 0.13 0.04 -0.01 -0.21 -0.13 0.02 9 7 -0.16 -0.00 0.05 0.00 -0.00 0.01 0.11 0.04 0.05 10 7 0.12 -0.05 -0.12 -0.10 -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 0.03 -0.07 -0.08 0.07 0.03 0.01 -0.10 -0.09 -0.05 13 6 0.08 -0.02 0.02 0.05 0.01 -0.01 -0.03 -0.01 0.03 14 6 0.08 0.06 0.11 0.03 0.03 0.03 0.01 -0.05 0.02 15 6 0.00 -0.03 -0.01 -0.02 -0.01 -0.00 0.02 -0.00 0.02 16 6 -0.02 -0.02 -0.04 -0.04 -0.02 -0.00 0.01 0.02 0.01 17 6 -0.02 0.01 -0.06 -0.03 -0.00 -0.01 0.01 0.02 0.00 18 6 -0.02 0.01 -0.06 -0.00 -0.01 -0.02 0.01 0.02 -0.01 19 6 -0.05 -0.01 -0.05 -0.02 -0.00 -0.02 -0.00 -0.00 0.00 20 6 -0.04 -0.02 -0.06 -0.02 -0.02 -0.02 0.01 0.02 0.01 21 6 0.07 0.08 0.12 0.12 0.03 0.06 -0.12 -0.04 -0.04 22 6 -0.05 0.02 0.07 -0.04 -0.01 0.01 0.01 0.03 0.02 23 6 -0.11 -0.00 0.10 0.30 0.03 0.12 0.12 0.02 0.02 24 6 -0.09 -0.00 0.04 0.11 0.02 0.04 0.10 0.02 0.03 25 6 0.07 -0.01 0.02 -0.08 0.00 -0.02 -0.05 -0.02 -0.00 26 6 0.13 -0.04 -0.01 -0.16 -0.03 -0.06 -0.12 -0.03 -0.02 27 6 0.01 -0.05 -0.06 0.01 -0.02 -0.02 -0.00 -0.00 0.00 28 6 -0.09 -0.05 -0.15 0.18 -0.00 0.00 0.13 0.02 0.01 29 6 0.02 -0.01 -0.09 -0.00 -0.00 -0.02 -0.01 -0.00 -0.02 30 6 0.13 0.00 -0.04 -0.16 -0.01 -0.05 -0.11 -0.03 -0.03 31 6 -0.08 -0.06 -0.17 0.17 -0.01 -0.01 0.13 0.02 0.01 32 1 -0.02 0.10 0.05 -0.08 -0.04 -0.07 0.13 0.12 0.15 33 1 0.06 -0.12 -0.16 0.10 0.04 0.04 -0.13 -0.14 -0.15 34 1 -0.05 -0.03 -0.01 -0.05 -0.02 -0.00 0.00 0.02 0.00 35 1 -0.02 -0.01 -0.07 0.02 -0.01 -0.04 0.00 0.01 -0.00 36 1 0.04 0.07 0.15 0.26 0.03 0.14 -0.19 -0.03 -0.13 37 1 -0.12 0.01 0.12 0.50 0.06 0.19 0.15 0.02 0.01 38 1 0.21 -0.02 -0.02 -0.28 -0.04 -0.10 -0.20 -0.04 -0.03 39 1 -0.01 -0.01 -0.03 0.00 -0.02 -0.02 -0.02 0.01 0.01 40 1 0.02 -0.01 -0.06 -0.02 -0.01 -0.00 -0.02 -0.00 -0.03 41 1 0.20 -0.04 -0.06 -0.23 -0.02 -0.07 -0.17 -0.05 -0.06 42 1 0.14 -0.02 -0.10 0.05 -0.00 0.03 -0.02 0.02 -0.13 43 1 0.07 0.00 0.04 0.04 -0.01 -0.02 0.01 0.06 0.06 22 23 24 A A A Frequencies -- 317.8571 340.9683 354.0707 Red. masses -- 9.9219 7.9410 4.7882 Frc consts -- 0.5906 0.5439 0.3537 IR Inten -- 1.0718 3.6706 3.8109 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.20 -0.17 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 -0.02 -0.01 3 9 -0.02 -0.01 -0.03 -0.05 0.30 -0.13 0.01 -0.11 0.01 4 8 0.05 0.08 0.28 -0.09 -0.26 0.05 0.03 0.06 -0.23 5 1 0.03 0.12 0.04 -0.11 -0.18 0.07 0.03 0.08 -0.23 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 -0.09 -0.10 0.00 0.06 8 7 -0.13 -0.05 0.02 -0.03 0.15 -0.02 -0.14 -0.01 0.02 9 7 0.01 -0.12 -0.18 -0.06 0.03 -0.02 -0.12 0.01 -0.00 10 7 -0.04 0.12 0.16 0.01 0.00 0.03 0.03 -0.01 -0.01 11 6 0.02 0.03 0.07 0.02 -0.04 -0.02 0.03 0.01 0.08 12 6 -0.07 -0.03 0.00 -0.05 0.11 0.11 -0.10 -0.00 0.05 13 6 0.02 0.02 0.02 -0.03 -0.09 0.01 0.03 -0.01 0.02 14 6 0.06 0.09 0.05 0.01 -0.25 0.03 0.07 0.02 0.00 15 6 -0.00 -0.00 0.00 0.04 -0.09 0.07 -0.02 0.02 -0.00 16 6 -0.00 -0.03 0.01 0.01 -0.06 0.04 0.02 0.01 -0.04 17 6 -0.00 -0.01 -0.00 0.03 -0.04 0.02 0.00 0.00 -0.04 18 6 0.01 -0.02 -0.01 0.06 -0.06 0.03 0.01 0.00 -0.05 19 6 -0.02 0.01 -0.02 0.01 -0.12 0.07 -0.04 0.01 -0.02 20 6 -0.02 -0.01 -0.02 0.04 -0.06 0.07 -0.05 -0.00 -0.01 21 6 0.13 0.06 0.02 0.17 -0.10 -0.01 0.33 -0.02 0.09 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 -0.12 0.04 0.02 -0.06 0.08 0.02 0.03 24 6 0.02 -0.03 -0.12 -0.02 0.00 -0.03 -0.06 0.01 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 -0.04 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 0.07 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 -0.00 -0.03 32 1 0.08 0.07 0.10 0.07 -0.14 -0.06 0.11 0.01 0.09 33 1 -0.09 -0.05 -0.04 -0.09 0.18 0.22 -0.15 0.00 0.05 34 1 -0.00 -0.03 0.02 0.00 -0.06 0.05 0.05 0.01 -0.09 35 1 0.01 -0.04 -0.03 0.08 -0.05 0.02 0.04 -0.00 -0.08 36 1 0.17 0.04 0.19 0.41 -0.07 -0.13 0.69 0.00 0.16 37 1 0.11 -0.05 -0.10 0.10 0.01 -0.06 0.20 0.03 0.06 38 1 0.02 0.16 -0.13 0.02 -0.01 0.04 0.03 -0.01 0.02 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 -0.05 0.27 0.18 0.03 -0.02 0.01 0.06 -0.01 -0.00 42 1 0.09 0.01 -0.06 -0.18 -0.08 0.20 0.11 -0.04 0.05 43 1 0.01 0.01 0.02 0.09 -0.12 -0.12 0.01 -0.09 -0.04 25 26 27 A A A Frequencies -- 366.3969 399.3473 405.2716 Red. masses -- 8.3808 3.7712 2.9835 Frc consts -- 0.6629 0.3543 0.2887 IR Inten -- 0.8055 4.7558 0.0025 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 -0.10 0.08 0.00 -0.00 0.00 3 9 -0.08 0.06 0.19 -0.05 -0.07 -0.00 0.00 0.00 -0.00 4 8 0.00 0.01 -0.01 0.08 -0.09 0.14 -0.00 -0.01 0.01 5 1 0.01 0.02 0.07 0.08 -0.12 -0.28 -0.00 -0.01 0.01 6 7 0.02 0.01 0.02 0.00 -0.02 0.04 -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 -0.00 -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 0.01 0.02 0.02 -0.03 -0.02 -0.00 0.00 0.00 12 6 -0.03 0.00 0.01 -0.03 0.06 0.05 0.00 -0.00 -0.00 13 6 0.01 0.00 0.01 0.05 -0.16 0.04 -0.01 0.01 -0.00 14 6 0.02 -0.00 0.01 0.02 -0.05 0.01 -0.00 -0.00 -0.00 15 6 0.11 0.03 -0.10 0.03 0.00 -0.04 -0.00 -0.00 -0.00 16 6 -0.11 0.02 0.03 -0.06 0.12 -0.02 0.00 0.00 -0.00 17 6 -0.25 -0.03 0.08 -0.05 0.14 -0.01 0.00 0.00 -0.00 18 6 -0.31 -0.03 0.20 -0.05 0.14 -0.09 -0.00 0.00 -0.00 19 6 0.32 -0.09 -0.21 -0.03 0.10 -0.04 0.00 0.00 0.00 20 6 0.31 0.00 -0.15 -0.01 0.01 -0.09 0.00 -0.00 -0.00 21 6 0.06 -0.00 0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 22 6 0.00 0.01 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 -0.01 -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 0.01 0.00 0.00 0.01 0.21 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 0.02 0.05 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 -0.08 -0.05 -0.00 0.00 0.00 33 1 -0.04 0.00 0.01 -0.05 0.10 0.11 0.00 -0.00 -0.00 34 1 -0.10 0.01 0.10 -0.16 0.11 -0.10 -0.00 0.00 -0.00 35 1 -0.45 0.06 0.36 -0.00 0.17 -0.11 -0.00 0.01 0.00 36 1 0.12 -0.00 0.02 -0.02 -0.02 -0.04 -0.00 -0.00 -0.00 37 1 0.04 0.01 0.01 -0.00 0.01 -0.00 0.05 0.00 0.01 38 1 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.46 -0.05 -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 -0.10 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 -0.02 0.02 -0.02 43 1 0.03 0.01 -0.01 -0.09 -0.49 -0.18 0.00 0.03 0.01 28 29 30 A A A Frequencies -- 412.0045 443.2309 449.9898 Red. masses -- 2.6532 2.4744 7.5132 Frc consts -- 0.2654 0.2864 0.8964 IR Inten -- 1.0225 7.2918 30.0919 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.00 -0.03 0.03 0.02 -0.04 0.05 2 9 0.03 -0.08 0.07 -0.03 -0.06 -0.03 0.14 0.18 0.15 3 9 0.01 -0.01 -0.01 0.05 0.01 0.06 -0.18 -0.10 -0.15 4 8 -0.03 -0.11 0.09 0.01 -0.00 0.02 -0.08 0.02 -0.02 5 1 -0.04 -0.10 -0.05 0.04 -0.06 0.86 -0.12 0.19 -0.30 6 7 -0.01 0.02 -0.03 0.00 0.00 0.02 0.02 0.01 0.01 7 7 0.02 -0.03 0.05 -0.02 0.01 0.01 -0.03 -0.01 0.02 8 7 0.03 -0.05 0.02 -0.01 0.00 0.00 -0.03 -0.01 0.00 9 7 -0.02 0.01 -0.01 -0.02 0.05 -0.09 -0.02 0.07 -0.10 10 7 0.01 0.00 0.01 -0.05 -0.01 0.03 -0.06 -0.02 0.02 11 6 -0.02 0.02 0.02 0.00 0.00 0.02 0.01 0.01 0.02 12 6 0.03 -0.04 -0.02 -0.02 0.00 0.02 -0.03 -0.01 0.00 13 6 -0.10 0.14 -0.05 0.00 -0.01 -0.01 0.03 0.05 -0.01 14 6 -0.04 -0.09 -0.01 0.02 -0.01 -0.02 0.05 0.00 -0.03 15 6 -0.02 -0.02 -0.01 0.01 0.03 -0.04 0.06 -0.09 -0.00 16 6 0.02 0.06 -0.06 -0.02 0.04 -0.02 0.01 -0.13 0.12 17 6 -0.01 0.09 -0.03 -0.01 -0.00 -0.07 0.09 0.03 0.22 18 6 -0.03 0.09 -0.02 0.01 0.01 -0.03 -0.01 0.00 0.07 19 6 0.02 0.03 -0.00 -0.05 -0.02 0.04 0.03 0.12 -0.09 20 6 0.02 -0.01 -0.02 0.02 0.04 0.04 -0.03 -0.10 -0.19 21 6 0.10 -0.04 0.01 0.05 0.01 -0.05 0.02 -0.00 -0.05 22 6 0.01 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.08 23 6 0.03 0.01 -0.01 -0.05 0.06 -0.01 -0.09 0.09 -0.02 24 6 -0.02 0.01 -0.01 0.04 0.06 -0.04 0.04 0.10 -0.05 25 6 -0.02 -0.01 -0.00 0.11 -0.05 0.01 0.14 -0.06 0.03 26 6 0.02 -0.01 0.01 0.00 -0.04 0.03 0.00 -0.07 0.04 27 6 0.01 0.00 0.01 -0.06 -0.00 0.01 -0.09 -0.01 0.02 28 6 -0.01 0.00 -0.00 0.03 0.02 0.02 0.04 0.02 0.02 29 6 0.03 -0.00 0.00 -0.05 -0.04 -0.03 -0.07 -0.05 -0.05 30 6 -0.00 -0.01 -0.00 0.01 -0.08 -0.00 0.02 -0.10 0.00 31 6 -0.03 0.01 -0.01 0.09 0.07 0.03 0.13 0.09 0.02 32 1 -0.05 0.06 0.04 0.02 -0.00 0.02 0.02 0.02 0.03 33 1 0.05 -0.07 -0.07 -0.04 0.01 0.02 -0.05 -0.02 -0.01 34 1 -0.01 0.06 -0.12 -0.07 0.04 0.11 -0.04 -0.13 -0.00 35 1 -0.03 0.14 0.01 0.03 0.06 -0.02 -0.13 -0.21 0.02 36 1 0.23 -0.03 -0.01 0.09 0.01 -0.05 0.04 -0.00 -0.05 37 1 0.07 0.02 0.00 -0.08 0.10 0.04 -0.17 0.15 0.05 38 1 0.04 -0.00 0.02 -0.07 -0.06 0.07 -0.09 -0.09 0.09 39 1 0.01 0.01 0.01 -0.15 -0.00 0.00 -0.21 0.00 0.01 40 1 0.06 0.00 0.00 -0.12 -0.04 -0.11 -0.17 -0.06 -0.13 41 1 0.01 -0.01 -0.00 -0.05 -0.10 -0.03 -0.06 -0.13 -0.04 42 1 -0.43 0.29 -0.37 -0.01 -0.00 -0.01 -0.08 0.11 -0.14 43 1 0.12 0.53 0.17 0.00 -0.00 -0.01 0.13 0.19 0.05 31 32 33 A A A Frequencies -- 453.3231 465.0357 479.0182 Red. masses -- 5.8825 1.6187 5.4536 Frc consts -- 0.7122 0.2062 0.7373 IR Inten -- 0.7506 16.1979 7.5423 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.06 -0.05 -0.02 0.02 -0.02 -0.00 -0.02 0.01 2 9 -0.01 -0.02 0.00 0.03 0.04 0.05 -0.02 0.02 0.01 3 9 0.00 -0.01 -0.01 -0.04 -0.04 -0.03 0.03 -0.02 -0.04 4 8 0.01 -0.03 -0.03 0.01 -0.01 -0.05 0.07 -0.02 0.03 5 1 0.01 -0.07 -0.10 0.04 -0.10 0.94 0.10 -0.16 0.15 6 7 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.00 7 7 0.03 -0.00 -0.01 0.00 0.00 -0.01 0.04 0.01 -0.00 8 7 0.02 0.00 -0.00 0.00 0.01 -0.00 0.03 0.01 0.00 9 7 -0.10 -0.09 0.11 0.00 -0.03 0.04 0.01 0.05 -0.06 10 7 -0.09 0.00 -0.07 0.02 0.01 -0.01 0.00 -0.00 0.03 11 6 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 12 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 0.01 13 6 -0.02 -0.01 0.01 -0.00 -0.01 0.00 -0.05 -0.07 -0.01 14 6 -0.02 -0.03 0.06 -0.00 -0.02 0.01 -0.06 0.01 -0.01 15 6 -0.05 -0.00 0.05 0.01 -0.01 -0.01 -0.26 0.05 0.16 16 6 0.04 0.03 -0.05 0.02 -0.01 0.01 0.15 -0.01 -0.08 17 6 -0.00 0.03 -0.03 0.05 0.02 0.02 0.06 -0.02 -0.02 18 6 -0.05 0.04 -0.01 -0.03 0.02 -0.00 -0.12 -0.00 0.10 19 6 0.05 -0.02 -0.05 -0.01 0.02 -0.03 0.26 0.03 -0.20 20 6 -0.03 -0.00 0.01 -0.00 -0.02 -0.06 -0.24 0.07 0.13 21 6 0.05 -0.03 0.11 -0.01 -0.00 0.01 0.03 -0.00 -0.01 22 6 -0.12 -0.01 0.07 0.01 0.02 0.03 0.01 -0.01 -0.03 23 6 -0.12 -0.13 -0.04 0.04 -0.04 0.01 0.01 0.06 -0.01 24 6 0.06 -0.10 0.09 -0.00 -0.05 0.02 0.01 0.05 -0.04 25 6 0.24 0.13 0.06 -0.04 0.02 -0.01 -0.01 -0.04 -0.02 26 6 0.02 0.08 -0.04 -0.00 0.03 -0.02 -0.00 -0.03 0.00 27 6 -0.15 -0.02 -0.07 0.03 0.01 -0.01 0.01 0.00 0.01 28 6 0.08 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.01 29 6 -0.17 0.04 0.00 0.02 0.02 0.02 0.02 -0.03 -0.01 30 6 0.00 0.13 0.01 -0.01 0.04 -0.00 0.00 -0.05 -0.01 31 6 0.26 -0.07 0.05 -0.04 -0.04 -0.00 -0.03 0.04 0.01 32 1 -0.02 -0.01 -0.02 -0.00 -0.01 -0.01 -0.02 -0.02 -0.01 33 1 0.04 0.00 -0.01 -0.01 0.01 0.01 0.06 0.02 0.03 34 1 0.07 0.03 -0.10 -0.06 -0.01 0.09 0.38 -0.01 -0.14 35 1 -0.09 0.07 0.04 -0.11 -0.02 0.03 -0.35 -0.02 0.25 36 1 0.18 -0.02 0.10 -0.03 -0.00 -0.03 0.07 -0.00 0.01 37 1 -0.15 -0.21 -0.16 0.08 -0.07 -0.03 -0.00 0.10 0.04 38 1 -0.11 0.08 -0.16 0.02 0.03 -0.04 -0.00 -0.03 0.04 39 1 -0.35 -0.07 -0.14 0.06 -0.00 -0.01 0.03 0.00 0.01 40 1 -0.40 0.00 0.04 0.05 0.02 0.05 0.04 -0.02 -0.05 41 1 -0.16 0.14 -0.00 0.01 0.05 0.01 0.01 -0.05 -0.01 42 1 -0.04 -0.00 0.01 -0.02 -0.01 0.01 0.08 -0.14 0.16 43 1 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.20 -0.24 -0.06 34 35 36 A A A Frequencies -- 539.8344 540.9559 551.6119 Red. masses -- 6.2132 7.6903 6.3295 Frc consts -- 1.0668 1.3259 1.1347 IR Inten -- 104.6474 18.5589 6.3370 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 -0.07 -0.03 0.17 0.12 -0.07 -0.02 -0.01 2 9 -0.04 0.05 -0.04 -0.03 0.04 -0.03 0.02 0.01 0.01 3 9 0.05 -0.05 0.10 0.03 -0.04 0.07 0.01 0.02 0.01 4 8 0.05 -0.10 0.07 0.02 -0.06 0.05 0.05 -0.01 -0.00 5 1 0.08 -0.25 -0.09 0.03 -0.13 -0.25 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 0.02 0.00 0.00 0.03 0.00 -0.00 8 7 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.02 0.01 0.00 0.03 -0.07 0.01 -0.15 -0.01 -0.03 10 7 0.04 -0.06 -0.14 -0.06 0.10 0.21 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 12 6 0.03 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 13 6 -0.12 -0.03 -0.03 -0.07 -0.01 -0.02 -0.12 -0.03 -0.02 14 6 -0.09 -0.03 -0.05 -0.05 -0.02 -0.03 -0.11 0.03 -0.05 15 6 -0.01 0.15 -0.07 -0.00 0.11 -0.05 -0.02 0.01 -0.03 16 6 0.02 -0.05 0.09 0.01 -0.03 0.07 0.02 -0.04 -0.01 17 6 0.09 -0.13 0.02 0.06 -0.09 0.01 -0.02 -0.02 0.05 18 6 0.02 -0.14 0.03 0.02 -0.10 0.01 0.03 -0.03 0.03 19 6 -0.13 0.24 -0.06 -0.10 0.17 -0.05 -0.02 0.03 0.03 20 6 0.05 0.19 -0.14 0.03 0.14 -0.10 0.05 0.01 -0.03 21 6 0.05 -0.06 -0.01 0.03 -0.06 -0.01 0.00 0.05 -0.01 22 6 -0.07 -0.03 -0.02 -0.07 -0.04 -0.01 0.42 0.05 0.09 23 6 -0.01 0.05 -0.04 -0.01 -0.12 0.06 0.10 -0.00 0.03 24 6 -0.01 0.05 0.05 0.03 -0.11 -0.06 -0.18 -0.02 -0.04 25 6 -0.03 0.04 0.12 0.05 -0.06 -0.18 -0.03 -0.01 -0.01 26 6 -0.03 -0.01 0.12 0.03 0.02 -0.18 0.12 0.01 0.02 27 6 -0.01 -0.03 0.11 0.04 0.05 -0.18 -0.09 -0.01 -0.03 28 6 0.02 -0.02 -0.04 -0.01 0.03 0.06 -0.14 -0.02 -0.03 29 6 -0.02 0.07 0.07 0.04 -0.10 -0.10 -0.09 -0.01 -0.02 30 6 -0.03 0.07 0.08 0.04 -0.09 -0.14 0.11 0.01 0.02 31 6 0.01 -0.02 -0.14 -0.06 0.00 0.22 0.27 0.03 0.07 32 1 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 33 1 0.06 0.01 0.01 0.04 0.00 0.01 0.06 0.00 0.01 34 1 0.06 -0.05 0.30 0.05 -0.03 0.20 0.06 -0.04 0.00 35 1 -0.11 -0.37 -0.03 -0.08 -0.27 -0.03 0.11 -0.06 -0.06 36 1 0.31 -0.05 0.04 0.22 -0.06 0.05 -0.33 0.04 -0.09 37 1 0.02 0.05 -0.04 0.00 -0.16 -0.00 0.29 0.02 0.08 38 1 -0.03 -0.01 0.07 0.02 0.01 -0.12 0.29 0.03 0.06 39 1 -0.04 0.05 0.18 0.07 -0.08 -0.28 0.02 -0.00 -0.01 40 1 -0.04 0.05 0.17 0.06 -0.07 -0.26 0.04 0.00 -0.00 41 1 -0.04 0.03 0.06 0.02 -0.05 -0.10 0.27 0.03 0.06 42 1 -0.14 -0.03 0.02 -0.09 -0.01 -0.00 -0.04 -0.07 0.08 43 1 -0.16 -0.04 -0.01 -0.07 0.00 -0.00 -0.25 -0.13 -0.02 37 38 39 A A A Frequencies -- 562.8343 569.2033 572.5668 Red. masses -- 4.0686 6.9067 3.4561 Frc consts -- 0.7594 1.3184 0.6676 IR Inten -- 13.1757 1.3831 11.3473 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.07 0.01 -0.00 0.05 -0.00 0.01 0.02 0.00 2 9 -0.02 -0.02 0.05 -0.01 -0.00 0.00 -0.04 -0.02 -0.01 3 9 -0.05 0.05 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.00 4 8 0.07 0.06 -0.04 -0.01 0.01 -0.00 -0.04 -0.01 0.01 5 1 0.10 -0.15 -0.18 -0.01 0.03 -0.02 -0.07 0.14 -0.07 6 7 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.02 0.00 0.01 7 7 0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 0.04 0.02 0.02 -0.05 0.00 0.08 -0.01 -0.00 10 7 0.01 0.01 0.03 -0.01 -0.13 0.06 -0.06 0.01 -0.04 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.01 12 6 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 13 6 -0.14 -0.03 -0.01 0.02 0.01 0.01 0.10 0.02 0.01 14 6 -0.12 0.06 0.00 0.02 -0.00 0.02 0.09 -0.02 0.01 15 6 -0.09 -0.06 0.03 -0.01 -0.00 0.02 -0.01 0.00 0.04 16 6 -0.08 -0.02 -0.01 -0.02 0.02 0.01 -0.08 0.03 0.04 17 6 0.22 0.01 -0.14 0.06 0.00 -0.05 0.16 -0.01 -0.13 18 6 -0.00 0.04 0.06 -0.02 0.01 -0.00 -0.04 0.01 0.02 19 6 -0.02 -0.05 0.10 -0.01 -0.01 -0.00 0.02 0.01 -0.02 20 6 0.19 -0.10 -0.08 0.02 -0.01 -0.01 -0.02 0.01 0.00 21 6 0.04 0.11 0.06 -0.01 -0.03 0.02 -0.02 -0.04 -0.03 22 6 -0.05 0.06 0.00 -0.02 -0.05 0.00 -0.09 -0.04 -0.03 23 6 -0.01 0.02 -0.01 0.01 -0.04 0.02 0.02 0.01 0.01 24 6 0.02 0.02 -0.01 -0.00 -0.03 0.00 0.00 -0.00 0.00 25 6 0.02 -0.01 -0.02 -0.03 0.12 -0.06 -0.14 -0.03 -0.01 26 6 -0.01 -0.01 -0.03 0.00 0.12 -0.03 0.03 -0.01 0.03 27 6 0.01 0.01 -0.03 -0.01 -0.21 0.11 -0.02 0.03 -0.00 28 6 0.03 0.01 0.01 -0.03 -0.17 0.06 -0.17 0.00 -0.05 29 6 0.01 -0.01 -0.01 0.01 -0.24 0.04 -0.03 0.04 -0.00 30 6 -0.01 -0.02 -0.02 0.02 0.10 -0.06 0.05 -0.00 0.03 31 6 -0.05 -0.01 0.02 0.03 0.51 -0.17 0.20 -0.05 0.05 32 1 -0.03 -0.01 -0.02 0.00 0.00 -0.00 0.02 0.00 0.01 33 1 0.11 0.00 0.00 -0.01 -0.00 -0.00 -0.08 -0.00 -0.00 34 1 -0.39 -0.01 0.08 -0.10 0.02 0.05 -0.25 0.03 0.13 35 1 -0.33 0.10 0.35 -0.13 0.01 0.09 -0.34 0.02 0.25 36 1 0.24 0.11 0.11 -0.02 -0.03 0.04 0.01 -0.04 -0.02 37 1 -0.02 0.05 0.04 -0.00 -0.08 -0.04 -0.08 -0.01 -0.02 38 1 -0.06 -0.02 -0.02 0.12 0.16 -0.21 0.35 0.02 0.12 39 1 -0.02 -0.01 -0.04 0.11 -0.35 -0.00 0.27 0.09 0.09 40 1 -0.02 -0.01 -0.05 0.04 -0.27 0.24 0.25 0.07 0.04 41 1 -0.06 -0.02 -0.02 0.04 0.26 0.07 0.35 0.01 0.07 42 1 0.02 -0.10 0.13 0.02 0.01 -0.01 0.04 0.05 -0.07 43 1 -0.31 -0.18 -0.02 0.04 0.02 0.00 0.19 0.10 0.01 40 41 42 A A A Frequencies -- 579.0425 597.0757 628.1943 Red. masses -- 3.6705 7.3478 8.2186 Frc consts -- 0.7251 1.5433 1.9109 IR Inten -- 5.1448 23.7262 45.5426 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.05 0.00 0.01 -0.10 -0.08 0.01 -0.20 0.01 2 9 -0.04 -0.02 -0.01 -0.03 0.08 -0.03 -0.03 -0.08 -0.05 3 9 -0.00 -0.00 0.01 0.03 -0.09 0.07 0.01 0.01 -0.01 4 8 -0.05 -0.02 0.03 -0.04 -0.07 -0.06 -0.03 -0.12 -0.04 5 1 -0.08 0.15 -0.14 -0.05 0.01 -0.09 -0.05 -0.02 -0.09 6 7 0.02 0.01 0.02 -0.01 -0.01 -0.04 0.04 0.00 0.01 7 7 -0.04 0.00 0.01 0.03 -0.01 -0.03 -0.07 0.01 -0.01 8 7 0.01 -0.00 -0.00 -0.02 0.00 0.00 0.06 0.00 0.01 9 7 -0.08 -0.06 -0.05 -0.06 0.18 0.06 -0.07 0.12 0.21 10 7 0.05 0.00 -0.02 -0.01 0.02 0.07 -0.01 0.01 0.06 11 6 0.01 0.01 0.02 -0.00 -0.01 -0.04 0.02 0.00 0.00 12 6 -0.04 -0.00 0.01 0.03 0.01 -0.03 -0.07 0.01 -0.01 13 6 0.09 0.01 -0.01 0.06 0.02 0.09 0.09 -0.01 0.02 14 6 0.08 -0.02 -0.04 0.04 -0.07 0.21 0.06 -0.09 -0.02 15 6 -0.02 0.01 0.02 0.04 0.08 0.18 0.08 -0.02 -0.12 16 6 -0.08 0.02 0.04 0.07 0.16 0.11 -0.08 -0.07 -0.00 17 6 0.17 -0.02 -0.13 0.06 0.00 -0.03 0.01 -0.05 -0.04 18 6 -0.03 0.00 0.04 -0.13 -0.04 -0.19 0.06 0.00 0.13 19 6 0.03 0.04 -0.02 -0.14 -0.14 -0.11 0.09 0.25 -0.01 20 6 -0.03 0.02 0.01 0.06 0.05 -0.08 -0.15 0.07 0.06 21 6 -0.02 -0.04 -0.06 -0.09 -0.09 0.17 -0.02 0.19 -0.04 22 6 0.23 -0.03 0.02 0.07 0.02 0.19 -0.04 0.37 0.11 23 6 0.00 -0.02 0.02 0.01 0.13 -0.07 0.02 -0.06 -0.04 24 6 -0.04 -0.02 -0.00 -0.02 0.10 -0.03 -0.00 -0.05 0.05 25 6 0.11 0.02 0.04 0.03 -0.03 -0.04 0.01 0.02 -0.04 26 6 -0.01 0.00 0.03 0.02 -0.04 -0.07 0.01 0.04 -0.07 27 6 -0.01 0.00 0.02 0.01 0.01 -0.09 0.01 -0.02 -0.05 28 6 0.13 0.02 0.02 0.01 0.02 0.01 0.00 -0.02 0.01 29 6 -0.00 0.02 0.01 0.01 -0.03 -0.03 0.01 -0.05 -0.04 30 6 -0.03 0.01 0.01 0.01 -0.05 -0.02 0.01 0.03 -0.07 31 6 -0.12 -0.04 -0.04 -0.03 0.05 0.04 -0.01 0.04 0.04 32 1 0.02 0.01 0.02 -0.02 -0.00 -0.04 0.03 -0.00 0.00 33 1 -0.10 0.00 0.01 0.07 -0.01 -0.05 -0.19 0.01 -0.02 34 1 -0.25 0.02 0.14 0.06 0.16 0.16 -0.13 -0.07 0.05 35 1 -0.33 -0.00 0.26 -0.22 -0.12 -0.17 0.00 -0.03 0.13 36 1 -0.33 -0.05 -0.12 -0.34 -0.10 0.06 0.11 0.24 -0.36 37 1 0.12 -0.04 0.00 -0.01 0.22 0.05 -0.05 -0.01 0.03 38 1 -0.27 -0.03 -0.03 -0.02 -0.05 -0.05 0.02 0.05 -0.11 39 1 -0.27 -0.01 -0.02 -0.01 -0.03 -0.12 0.03 -0.09 -0.10 40 1 -0.23 -0.01 -0.02 -0.01 -0.02 -0.11 0.01 -0.05 -0.03 41 1 -0.26 -0.03 -0.05 -0.02 -0.05 -0.03 -0.00 0.07 -0.04 42 1 0.03 0.04 -0.07 -0.06 0.08 -0.02 -0.08 0.07 -0.09 43 1 0.16 0.08 0.00 0.26 0.16 0.07 0.25 0.16 0.05 43 44 45 A A A Frequencies -- 652.9370 660.7220 661.6788 Red. masses -- 6.6559 3.1879 3.7832 Frc consts -- 1.6719 0.8200 0.9759 IR Inten -- 221.7772 25.5807 2.3027 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 -0.06 -0.00 0.00 -0.00 -0.00 0.01 -0.00 2 9 -0.05 -0.12 -0.08 -0.02 -0.03 -0.02 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 0.05 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.00 5 1 -0.01 0.08 0.27 -0.02 0.06 -0.00 0.01 -0.04 -0.01 6 7 0.02 -0.01 -0.03 -0.08 0.01 0.01 0.10 -0.01 -0.00 7 7 0.01 -0.01 -0.02 0.12 0.00 0.04 -0.15 -0.00 -0.04 8 7 -0.01 0.00 0.01 -0.18 -0.00 -0.05 0.24 0.00 0.05 9 7 0.04 0.06 0.03 -0.14 -0.01 -0.03 -0.13 -0.02 -0.03 10 7 -0.01 -0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.01 0.00 11 6 -0.00 -0.01 -0.02 -0.02 0.01 0.02 0.03 -0.00 -0.01 12 6 -0.00 -0.00 -0.03 0.13 -0.01 0.04 -0.17 0.00 -0.04 13 6 0.07 0.02 0.08 0.02 -0.01 -0.04 -0.02 0.00 0.02 14 6 0.01 0.02 0.09 0.04 -0.01 0.01 -0.03 0.01 -0.02 15 6 -0.07 -0.04 -0.02 -0.00 -0.01 0.00 -0.09 0.01 0.06 16 6 -0.01 -0.10 -0.08 -0.01 -0.02 -0.01 0.03 -0.00 -0.02 17 6 -0.07 -0.02 -0.02 -0.01 -0.01 -0.01 -0.02 -0.00 0.02 18 6 0.13 0.06 0.17 0.03 0.01 0.03 0.01 -0.01 -0.01 19 6 0.06 0.28 0.11 0.01 0.07 0.02 -0.03 0.00 0.02 20 6 0.05 -0.02 -0.05 0.00 0.00 -0.01 0.08 -0.01 -0.05 21 6 -0.05 -0.19 0.15 0.02 -0.01 0.01 0.03 0.00 0.02 22 6 -0.02 -0.17 0.11 0.07 0.00 0.02 0.05 -0.01 0.01 23 6 -0.00 0.08 -0.03 0.00 0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.09 0.07 -0.02 0.22 0.02 0.05 0.20 0.02 0.04 25 6 0.01 -0.04 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 26 6 0.06 -0.14 -0.10 -0.07 -0.01 -0.02 -0.05 -0.04 -0.04 27 6 0.02 0.01 -0.16 0.04 0.00 0.00 0.04 0.01 -0.03 28 6 0.01 0.03 -0.01 -0.04 -0.00 -0.01 -0.04 0.00 -0.01 29 6 -0.03 0.08 0.06 0.03 0.01 0.01 0.02 0.03 0.03 30 6 -0.00 -0.05 0.12 -0.04 -0.00 -0.01 -0.05 -0.01 0.04 31 6 -0.01 0.12 -0.02 -0.00 0.00 0.00 -0.00 0.03 -0.01 32 1 -0.03 0.00 -0.02 -0.02 0.00 0.02 0.02 -0.00 -0.01 33 1 -0.01 -0.01 -0.05 0.37 0.00 0.10 -0.49 0.00 -0.10 34 1 -0.02 -0.10 -0.08 0.01 -0.02 -0.02 0.11 -0.00 -0.05 35 1 0.20 0.11 0.15 0.02 0.01 0.04 0.02 -0.01 -0.02 36 1 -0.09 -0.21 0.29 -0.22 -0.01 -0.06 -0.13 -0.01 -0.01 37 1 0.29 0.11 0.04 -0.68 -0.05 -0.16 -0.59 -0.05 -0.14 38 1 -0.01 -0.15 -0.07 0.11 0.01 0.02 0.10 -0.03 0.00 39 1 -0.05 0.02 -0.16 0.21 0.02 0.04 0.19 0.03 0.01 40 1 -0.08 0.08 -0.01 0.18 0.02 0.04 0.15 0.05 0.06 41 1 -0.04 -0.09 0.09 0.07 0.01 0.02 0.05 -0.01 0.05 42 1 0.11 0.02 0.07 0.01 -0.00 -0.09 -0.01 -0.01 0.08 43 1 0.09 -0.01 0.03 0.09 -0.00 -0.09 -0.11 -0.01 0.09 46 47 48 A A A Frequencies -- 663.7460 688.1068 692.4439 Red. masses -- 7.2794 5.3682 3.7233 Frc consts -- 1.8895 1.4976 1.0518 IR Inten -- 43.6434 16.4515 20.3843 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.04 0.01 0.02 -0.04 -0.00 -0.00 0.00 2 9 0.03 0.05 0.04 0.03 0.02 0.04 -0.00 0.00 -0.00 3 9 0.03 -0.01 0.03 0.03 0.00 -0.02 -0.00 -0.00 0.00 4 8 0.01 -0.02 0.01 0.03 0.05 0.01 -0.00 -0.01 -0.00 5 1 0.01 -0.04 -0.12 0.06 -0.10 -0.03 -0.00 0.00 -0.00 6 7 -0.03 0.01 0.01 0.04 -0.02 -0.05 0.27 0.00 0.05 7 7 0.02 0.01 0.02 0.00 -0.01 -0.04 0.22 0.01 0.03 8 7 -0.04 -0.00 -0.02 0.04 0.01 0.04 -0.06 -0.00 -0.02 9 7 0.01 -0.07 0.02 -0.07 0.02 -0.02 0.00 -0.00 -0.00 10 7 0.01 -0.05 0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.01 -0.01 -0.01 -0.05 -0.27 0.00 -0.04 12 6 0.03 -0.00 0.02 -0.02 0.01 -0.05 -0.13 0.00 -0.01 13 6 -0.04 -0.01 -0.04 -0.13 0.01 0.11 0.00 -0.01 -0.02 14 6 -0.00 -0.01 -0.05 -0.10 0.04 0.03 0.01 -0.00 0.00 15 6 0.10 0.01 -0.06 0.28 -0.02 -0.26 -0.00 0.00 0.01 16 6 -0.03 0.03 0.04 -0.09 -0.02 0.03 0.01 0.00 0.00 17 6 0.05 0.01 -0.00 0.08 0.00 -0.04 -0.00 0.00 0.00 18 6 -0.07 -0.03 -0.06 -0.07 -0.01 0.05 0.00 -0.00 -0.00 19 6 -0.00 -0.13 -0.06 0.08 -0.06 -0.04 -0.00 -0.00 -0.00 20 6 -0.08 0.02 0.07 -0.21 0.03 0.16 0.00 -0.00 -0.00 21 6 0.02 0.10 -0.07 0.01 -0.09 0.11 0.00 0.01 -0.01 22 6 -0.01 0.08 -0.05 0.04 -0.12 0.07 -0.00 0.01 -0.01 23 6 0.01 -0.09 0.02 -0.01 0.07 -0.01 0.00 -0.01 -0.00 24 6 -0.01 -0.06 0.01 0.07 0.06 0.02 -0.00 -0.00 -0.00 25 6 0.00 -0.06 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 26 6 0.07 -0.23 -0.17 -0.03 -0.00 -0.00 0.00 0.00 0.00 27 6 0.05 0.03 -0.27 0.01 -0.00 0.01 -0.00 0.00 -0.00 28 6 0.00 0.06 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 29 6 -0.07 0.21 0.21 0.02 -0.02 -0.03 -0.00 0.00 0.00 30 6 -0.06 -0.06 0.32 -0.01 -0.01 -0.04 0.00 0.00 0.00 31 6 -0.01 0.23 -0.10 -0.00 -0.01 0.02 0.00 0.00 -0.00 32 1 0.01 -0.00 0.01 -0.05 -0.00 -0.05 -0.79 -0.00 -0.12 33 1 0.10 0.01 0.05 -0.07 -0.01 -0.10 -0.36 0.02 -0.03 34 1 -0.10 0.04 0.07 -0.49 -0.01 0.22 0.00 0.00 0.00 35 1 -0.09 -0.05 -0.06 0.06 -0.01 -0.05 -0.01 0.00 0.00 36 1 0.12 0.11 -0.12 0.16 -0.10 0.31 -0.01 0.01 -0.02 37 1 0.02 -0.15 -0.05 -0.18 0.07 -0.02 0.01 -0.01 0.00 38 1 0.05 -0.24 -0.10 0.03 0.01 0.00 -0.00 -0.00 0.00 39 1 0.03 0.07 -0.24 0.08 -0.00 0.02 -0.00 0.00 -0.00 40 1 -0.08 0.21 0.16 0.08 -0.01 -0.03 -0.00 0.00 0.00 41 1 -0.06 -0.09 0.29 0.02 -0.01 -0.04 -0.00 0.00 0.00 42 1 -0.06 -0.01 -0.05 -0.11 -0.00 0.17 0.01 -0.01 -0.04 43 1 -0.03 0.00 -0.03 -0.21 -0.03 0.13 0.01 -0.01 -0.02 49 50 51 A A A Frequencies -- 719.5517 743.8510 763.7076 Red. masses -- 1.9628 6.0306 3.2931 Frc consts -- 0.5987 1.9660 1.1317 IR Inten -- 27.5177 67.2693 16.5161 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -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 -0.04 -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 0.01 -0.02 0.00 -0.15 -0.01 0.00 -0.00 0.02 6 7 -0.00 0.00 0.00 0.01 -0.04 -0.12 -0.00 0.00 0.00 7 7 -0.00 0.00 0.00 0.03 -0.03 -0.09 -0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.07 0.02 0.09 0.00 -0.00 -0.00 9 7 -0.03 -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 -0.02 -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 -0.01 -0.03 0.04 0.36 -0.00 -0.00 -0.01 14 6 0.00 -0.00 -0.00 -0.02 -0.06 0.17 -0.00 0.00 -0.00 15 6 -0.01 0.00 0.01 0.06 0.01 0.09 0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.04 0.07 0.06 0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 0.04 0.02 0.03 -0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 0.01 0.08 0.02 0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 -0.02 0.22 0.00 0.00 -0.00 0.00 22 6 0.03 0.01 0.01 0.06 0.02 -0.13 -0.03 -0.00 -0.00 23 6 -0.16 -0.02 -0.03 0.01 -0.04 0.01 0.15 0.01 0.03 24 6 0.08 0.00 0.02 0.02 -0.02 -0.08 -0.20 -0.02 -0.04 25 6 0.09 0.01 0.02 0.02 -0.02 -0.04 0.22 0.03 0.05 26 6 -0.06 -0.01 -0.02 -0.02 0.05 0.03 -0.08 -0.01 -0.02 27 6 0.07 0.01 0.01 -0.01 0.04 0.04 0.11 0.01 0.03 28 6 -0.13 -0.02 -0.03 -0.02 0.01 0.02 -0.21 -0.02 -0.05 29 6 0.07 0.01 0.02 -0.00 -0.01 0.05 0.11 0.01 0.02 30 6 -0.08 -0.01 -0.02 -0.02 -0.04 0.06 -0.07 -0.01 -0.02 31 6 0.03 0.01 0.01 0.01 -0.02 -0.04 0.06 0.01 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 0.11 -0.02 -0.18 -0.00 0.00 0.00 34 1 0.01 0.00 -0.01 0.12 0.07 0.06 -0.01 -0.00 0.01 35 1 -0.01 -0.00 0.00 -0.02 0.05 0.08 0.01 -0.00 -0.01 36 1 0.03 0.00 -0.00 0.27 0.23 0.00 -0.05 -0.00 -0.00 37 1 0.86 0.06 0.20 -0.02 -0.05 -0.02 -0.61 -0.05 -0.14 38 1 -0.13 -0.02 -0.03 -0.04 0.03 0.11 -0.42 -0.05 -0.09 39 1 0.20 0.02 0.04 -0.00 0.05 0.05 0.08 0.01 0.02 40 1 0.24 0.03 0.06 0.00 -0.01 0.04 0.07 0.01 0.01 41 1 -0.08 -0.01 -0.02 -0.04 0.01 0.09 -0.43 -0.05 -0.10 42 1 0.01 -0.00 -0.01 -0.19 0.10 0.30 0.00 -0.00 -0.01 43 1 0.01 0.00 -0.01 0.10 0.15 0.37 -0.00 -0.00 -0.01 52 53 54 A A A Frequencies -- 779.0092 789.1594 806.4938 Red. masses -- 5.7451 6.6614 2.5121 Frc consts -- 2.0541 2.4442 0.9627 IR Inten -- 25.3924 12.7392 43.4446 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 -0.07 -0.06 -0.12 0.00 0.00 0.01 0.00 0.00 -0.00 3 9 -0.14 -0.14 -0.16 0.00 0.00 -0.00 -0.05 -0.04 -0.05 4 8 0.02 0.01 -0.01 0.00 0.04 0.02 0.01 0.07 0.06 5 1 0.04 -0.09 -0.04 0.00 0.04 -0.01 0.00 0.10 0.05 6 7 -0.01 0.01 0.06 -0.00 0.01 0.02 0.01 -0.01 -0.03 7 7 -0.02 0.03 0.02 -0.01 0.00 0.01 0.01 -0.02 -0.01 8 7 0.08 -0.01 -0.04 0.02 -0.00 -0.01 -0.03 0.01 0.02 9 7 0.02 -0.01 -0.00 -0.02 0.15 0.03 -0.04 0.06 0.05 10 7 -0.00 0.00 0.00 0.05 -0.07 -0.18 -0.00 0.00 0.01 11 6 -0.00 0.02 0.04 -0.00 0.01 0.02 0.00 -0.01 -0.02 12 6 -0.01 -0.02 0.04 -0.00 -0.01 0.01 -0.01 0.01 -0.02 13 6 -0.14 -0.08 -0.20 0.00 -0.00 -0.06 -0.01 0.04 0.08 14 6 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.10 15 6 0.20 0.10 0.10 -0.00 0.00 -0.02 0.00 0.06 -0.00 16 6 0.11 0.27 0.14 0.00 -0.02 -0.02 -0.02 0.08 0.05 17 6 -0.01 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.01 18 6 0.07 -0.02 0.13 -0.02 -0.00 0.02 0.09 -0.02 -0.00 19 6 0.06 -0.02 0.08 0.00 -0.00 0.00 0.01 -0.07 0.04 20 6 -0.00 -0.03 0.04 -0.00 0.00 0.00 0.02 -0.00 0.01 21 6 0.03 0.04 0.04 0.00 -0.11 0.04 -0.06 -0.16 -0.13 22 6 -0.03 -0.01 -0.02 -0.02 0.03 0.08 0.04 0.06 0.04 23 6 -0.01 0.01 -0.00 0.02 -0.10 -0.04 0.01 -0.04 -0.01 24 6 -0.00 0.01 -0.00 0.04 -0.05 -0.14 0.00 -0.02 0.01 25 6 -0.01 0.00 0.00 0.05 -0.07 -0.19 0.00 0.00 0.01 26 6 0.00 -0.00 0.00 -0.03 0.31 0.01 -0.00 -0.00 -0.01 27 6 -0.00 -0.00 0.00 -0.03 0.24 -0.01 0.00 -0.01 -0.01 28 6 0.00 -0.00 -0.00 -0.03 0.04 0.11 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.01 -0.19 0.15 0.00 0.01 -0.00 30 6 0.00 0.00 -0.00 -0.02 -0.21 0.20 -0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 0.04 -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 0.01 -0.01 33 1 -0.14 0.02 0.08 -0.03 -0.00 0.02 0.15 -0.02 -0.03 34 1 0.05 0.27 0.43 -0.12 -0.01 0.04 0.42 0.08 -0.08 35 1 0.21 0.13 0.12 0.11 -0.01 -0.08 -0.27 0.07 0.32 36 1 -0.37 0.02 0.01 -0.09 -0.11 0.03 0.63 -0.13 -0.07 37 1 0.07 0.01 0.02 -0.02 -0.02 0.06 -0.08 -0.05 -0.03 38 1 -0.00 -0.01 -0.00 -0.10 0.26 0.30 0.02 0.00 -0.02 39 1 -0.01 -0.00 0.00 0.01 0.10 -0.13 0.02 -0.01 -0.00 40 1 0.00 0.00 -0.00 0.02 -0.17 -0.02 -0.01 0.01 0.01 41 1 0.01 -0.00 -0.00 -0.10 0.08 0.43 -0.01 0.01 -0.01 42 1 -0.17 -0.07 -0.20 0.05 -0.02 -0.04 0.05 0.02 0.14 43 1 -0.11 -0.00 -0.16 -0.03 -0.04 -0.07 -0.11 -0.04 0.08 55 56 57 A A A Frequencies -- 826.4964 829.0392 836.3248 Red. masses -- 1.5723 1.3930 1.6512 Frc consts -- 0.6328 0.5641 0.6805 IR Inten -- 31.8476 2.0896 5.4916 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 0.00 0.00 -0.00 -0.00 -0.00 0.01 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 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 5 1 -0.00 0.02 -0.01 -0.00 0.02 0.01 0.01 -0.10 -0.03 6 7 0.01 -0.00 -0.01 0.03 -0.00 0.01 0.01 0.01 0.03 7 7 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 8 7 -0.01 0.00 0.01 0.03 0.00 0.01 0.03 -0.01 -0.02 9 7 -0.01 0.01 0.01 0.01 0.00 0.00 -0.01 -0.02 -0.02 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.02 12 6 -0.05 -0.00 -0.02 -0.15 0.01 -0.02 -0.06 -0.01 0.01 13 6 0.04 0.03 0.03 -0.03 -0.01 0.00 0.06 -0.01 -0.07 14 6 -0.01 -0.00 -0.02 0.01 -0.00 -0.01 -0.04 0.01 0.05 15 6 -0.04 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.00 0.01 16 6 0.05 0.03 -0.02 -0.02 -0.01 0.01 0.07 -0.00 -0.04 17 6 0.06 -0.00 -0.03 -0.00 0.00 0.00 -0.05 0.00 0.04 18 6 -0.12 -0.01 0.09 0.02 0.01 -0.02 0.04 -0.01 -0.02 19 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 20 6 0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 21 6 -0.01 -0.05 -0.05 0.05 0.01 0.02 -0.11 0.04 0.00 22 6 0.01 0.03 -0.01 -0.02 -0.01 -0.00 0.04 -0.02 0.01 23 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.02 0.01 24 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 25 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.04 0.00 0.01 26 6 -0.00 -0.02 0.00 0.01 0.00 0.00 -0.05 -0.00 -0.01 27 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.04 0.00 -0.01 28 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.02 0.00 0.01 29 6 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 30 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.01 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 32 1 0.03 0.01 0.00 0.09 -0.01 0.01 0.05 -0.01 0.01 33 1 0.30 -0.02 0.01 0.89 -0.03 0.10 0.29 -0.01 0.07 34 1 -0.26 0.03 0.18 0.14 -0.01 -0.08 -0.45 0.01 0.22 35 1 0.67 -0.03 -0.50 -0.12 0.01 0.09 -0.19 -0.01 0.15 36 1 0.17 -0.03 -0.08 -0.31 -0.01 -0.04 0.52 0.06 0.18 37 1 -0.01 -0.04 -0.03 0.03 0.01 0.01 -0.04 0.03 0.02 38 1 0.02 -0.01 -0.01 -0.04 -0.00 -0.01 0.30 0.04 0.07 39 1 0.01 -0.00 0.02 -0.03 -0.00 -0.01 0.27 0.03 0.05 40 1 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.07 -0.02 -0.02 41 1 -0.00 0.01 -0.02 0.01 0.00 0.01 -0.08 -0.02 -0.01 42 1 0.08 0.01 0.06 -0.05 -0.00 0.01 0.07 -0.00 -0.12 43 1 -0.02 -0.03 0.02 -0.03 0.01 0.03 0.09 0.01 -0.08 58 59 60 A A A Frequencies -- 838.3619 844.0896 865.0841 Red. masses -- 1.4411 1.7086 1.5007 Frc consts -- 0.5968 0.7172 0.6617 IR Inten -- 11.4958 44.3546 20.4584 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 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.00 -0.00 0.00 5 1 -0.00 0.03 0.02 0.01 -0.10 0.06 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.01 0.00 0.01 0.03 -0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.00 0.00 8 7 -0.01 0.00 0.01 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 9 7 0.01 0.01 0.01 -0.01 -0.03 -0.02 0.01 0.00 0.00 10 7 0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.00 0.00 12 6 0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 13 6 -0.02 0.00 0.02 0.04 -0.02 -0.07 0.00 0.00 -0.00 14 6 0.01 -0.00 -0.01 -0.03 0.01 0.05 -0.00 0.00 0.00 15 6 0.01 -0.00 -0.01 0.02 -0.00 -0.03 -0.00 0.00 -0.00 16 6 -0.04 -0.00 0.03 -0.10 -0.01 0.07 -0.00 0.00 0.00 17 6 0.03 0.00 -0.02 0.07 0.00 -0.04 0.00 -0.00 -0.00 18 6 -0.02 0.01 0.01 -0.05 0.02 0.03 0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 20 6 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 21 6 0.04 -0.01 0.00 -0.10 0.06 0.03 -0.00 0.00 -0.00 22 6 -0.02 0.00 -0.00 0.03 -0.03 0.01 -0.00 0.00 0.00 23 6 0.01 -0.01 0.00 -0.00 0.03 0.02 0.02 0.00 0.01 24 6 -0.05 -0.01 -0.01 0.00 0.02 0.01 -0.06 -0.01 -0.01 25 6 0.07 0.01 0.02 -0.01 -0.00 -0.00 0.10 0.01 0.02 26 6 -0.11 -0.01 -0.02 0.01 0.01 0.00 -0.02 -0.00 -0.00 27 6 -0.08 -0.01 -0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 28 6 0.05 0.01 0.01 -0.01 0.00 0.00 0.07 0.01 0.02 29 6 0.02 0.00 0.00 0.00 -0.02 0.00 -0.11 -0.01 -0.02 30 6 0.01 0.00 0.00 -0.00 -0.02 0.01 -0.10 -0.01 -0.02 31 6 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 32 1 -0.01 0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 0.00 33 1 -0.07 0.00 -0.02 0.06 0.00 0.05 0.00 -0.00 0.00 34 1 0.26 -0.01 -0.13 0.68 -0.02 -0.33 0.00 0.00 -0.00 35 1 0.09 0.01 -0.07 0.22 0.02 -0.17 0.00 0.00 -0.00 36 1 -0.21 -0.02 -0.06 0.41 0.07 0.20 0.01 0.00 0.00 37 1 0.07 0.00 0.02 -0.06 0.04 0.02 -0.04 -0.00 -0.01 38 1 0.63 0.08 0.13 -0.07 0.00 -0.00 0.03 0.00 0.01 39 1 0.56 0.07 0.12 -0.06 -0.00 -0.03 0.04 0.00 0.01 40 1 -0.14 -0.02 -0.03 0.01 -0.01 -0.01 0.74 0.08 0.16 41 1 -0.15 -0.02 -0.03 0.01 -0.01 0.01 0.59 0.07 0.13 42 1 -0.03 0.00 0.03 0.04 -0.01 -0.13 0.00 0.00 -0.00 43 1 -0.03 0.00 0.03 0.10 0.01 -0.08 0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 881.0329 883.0906 902.4951 Red. masses -- 1.4292 4.6726 4.5763 Frc consts -- 0.6536 2.1469 2.1961 IR Inten -- 9.2504 106.2279 18.9586 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.01 0.00 0.05 0.03 -0.00 -0.13 2 9 -0.01 -0.00 -0.01 -0.04 -0.04 -0.06 -0.01 -0.01 -0.02 3 9 0.01 0.01 0.01 0.05 0.04 0.05 0.01 0.01 0.01 4 8 0.01 0.03 -0.00 0.05 0.21 0.00 0.03 0.10 0.02 5 1 0.01 0.03 0.00 0.06 0.19 -0.00 0.02 0.15 -0.03 6 7 0.03 -0.01 0.00 -0.02 -0.01 0.02 0.00 -0.01 -0.01 7 7 0.03 0.01 0.00 -0.01 0.05 -0.02 0.00 0.02 -0.01 8 7 0.01 0.00 0.00 0.04 -0.01 -0.01 -0.01 0.00 0.02 9 7 -0.00 0.01 -0.00 -0.00 0.04 -0.02 0.00 -0.10 0.03 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.17 0.00 -0.02 0.07 0.00 0.02 -0.00 -0.01 -0.01 12 6 0.02 0.00 -0.00 -0.02 0.01 0.01 0.00 0.03 -0.00 13 6 -0.02 -0.01 -0.00 -0.16 -0.16 -0.05 -0.09 -0.08 0.04 14 6 0.01 -0.01 0.01 0.08 -0.10 0.09 0.08 -0.07 -0.03 15 6 0.01 -0.02 0.02 0.09 -0.12 0.12 -0.00 -0.03 0.06 16 6 0.00 -0.01 0.01 0.03 -0.09 0.06 0.03 -0.02 0.01 17 6 0.00 0.00 0.00 0.02 0.02 0.02 0.00 -0.00 0.01 18 6 -0.01 0.01 -0.01 -0.06 0.10 -0.09 -0.03 0.03 -0.01 19 6 -0.00 0.02 -0.01 -0.01 0.12 -0.05 -0.00 0.04 -0.01 20 6 -0.00 -0.01 -0.00 -0.03 -0.06 -0.02 0.00 -0.02 -0.01 21 6 -0.01 -0.01 -0.01 -0.07 -0.08 -0.04 0.00 0.01 -0.10 22 6 0.00 0.00 -0.00 0.03 0.03 0.00 0.01 0.01 -0.02 23 6 0.00 -0.01 -0.01 0.03 -0.05 -0.12 -0.08 0.08 0.32 24 6 0.00 -0.00 -0.01 0.01 -0.02 -0.07 -0.04 0.05 0.16 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.02 0.03 0.06 26 6 -0.00 -0.00 0.00 -0.00 -0.03 0.02 0.00 0.06 -0.03 27 6 -0.00 -0.01 0.01 -0.01 -0.04 0.05 0.02 0.08 -0.10 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 29 6 -0.00 0.01 0.00 -0.01 0.06 0.01 0.02 -0.13 -0.02 30 6 -0.00 0.01 -0.00 -0.00 0.05 -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 0.96 -0.02 0.14 -0.39 -0.04 -0.07 -0.00 -0.02 -0.01 33 1 -0.10 0.01 -0.01 0.03 0.03 0.05 -0.02 0.03 -0.00 34 1 -0.00 -0.01 -0.01 -0.04 -0.10 -0.07 -0.11 -0.02 0.04 35 1 -0.01 0.00 -0.02 -0.08 0.01 -0.15 0.09 -0.01 -0.12 36 1 0.04 -0.01 -0.02 0.30 -0.05 -0.10 0.13 0.03 -0.24 37 1 0.01 -0.02 -0.03 0.04 -0.12 -0.22 -0.16 0.23 0.54 38 1 0.00 -0.00 -0.00 0.01 -0.03 -0.01 -0.02 0.06 0.03 39 1 -0.00 -0.00 0.01 -0.01 -0.00 0.08 0.01 0.00 -0.18 40 1 -0.00 0.01 0.01 -0.01 0.05 0.06 0.04 -0.12 -0.13 41 1 0.00 0.01 -0.00 0.00 0.05 -0.01 0.01 -0.11 0.02 42 1 -0.05 -0.00 -0.01 -0.47 -0.05 -0.16 -0.31 -0.01 -0.02 43 1 0.01 0.01 0.00 0.07 0.12 0.04 0.03 0.10 0.12 64 65 66 A A A Frequencies -- 931.2631 934.5595 958.4919 Red. masses -- 4.2915 3.8725 1.3125 Frc consts -- 2.1928 1.9928 0.7104 IR Inten -- 141.3945 5.5271 0.4262 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.05 0.01 0.01 -0.05 0.00 0.00 -0.00 2 9 0.03 0.03 0.05 -0.04 -0.04 -0.06 -0.00 -0.00 -0.00 3 9 -0.02 -0.02 -0.03 0.02 0.02 0.02 -0.00 -0.00 0.00 4 8 0.02 0.06 -0.00 -0.03 -0.09 -0.01 -0.00 -0.00 -0.00 5 1 0.05 -0.10 -0.08 -0.05 0.00 0.03 -0.00 -0.00 -0.00 6 7 -0.00 -0.01 0.01 -0.00 0.02 0.01 -0.00 0.00 0.00 7 7 0.00 0.06 -0.02 -0.00 -0.07 0.02 0.00 -0.00 -0.00 8 7 0.00 -0.02 -0.00 0.01 0.02 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.17 -0.07 -0.01 0.13 -0.04 -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 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.03 0.01 0.00 -0.05 -0.00 -0.00 -0.00 0.00 13 6 0.03 -0.15 0.03 -0.02 0.18 -0.05 -0.00 0.00 -0.00 14 6 -0.01 -0.06 0.09 -0.02 0.07 -0.03 -0.00 0.00 0.00 15 6 -0.08 0.08 -0.10 0.10 -0.09 0.09 0.00 -0.00 0.00 16 6 -0.05 0.03 -0.08 0.05 -0.06 0.10 0.00 -0.00 0.00 17 6 -0.02 -0.01 -0.03 0.02 0.01 0.03 0.00 -0.00 0.00 18 6 0.04 -0.07 0.07 -0.04 0.10 -0.08 -0.00 0.00 -0.00 19 6 -0.00 -0.05 0.02 0.00 0.07 -0.02 0.00 0.00 -0.00 20 6 0.02 0.06 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 21 6 -0.00 0.02 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.03 -0.20 0.20 -0.03 -0.16 0.20 0.00 -0.00 0.01 24 6 0.04 -0.03 -0.15 0.03 -0.02 -0.09 0.01 0.00 0.00 25 6 0.01 -0.02 -0.06 0.01 -0.01 -0.04 -0.01 -0.00 -0.00 26 6 -0.00 -0.06 0.03 -0.00 -0.04 0.01 0.10 0.01 0.02 27 6 -0.00 -0.07 0.08 0.00 -0.04 0.04 -0.12 -0.01 -0.03 28 6 0.00 -0.01 -0.02 0.00 -0.00 -0.01 0.02 0.00 0.00 29 6 -0.01 0.10 0.01 -0.01 0.06 0.00 0.01 0.00 0.00 30 6 -0.00 0.05 -0.02 -0.00 0.03 -0.01 -0.01 -0.00 -0.00 31 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 32 1 0.02 -0.06 -0.03 -0.02 0.06 0.02 0.00 -0.00 -0.00 33 1 -0.00 0.05 0.05 0.00 -0.08 -0.06 -0.00 -0.00 -0.00 34 1 -0.02 0.03 -0.08 0.05 -0.07 0.08 0.00 -0.00 0.00 35 1 0.09 -0.03 0.06 -0.11 0.07 -0.06 0.00 0.00 -0.00 36 1 -0.09 0.00 0.06 0.06 -0.00 0.06 0.01 0.00 0.00 37 1 -0.10 -0.03 0.44 -0.10 -0.01 0.41 -0.04 -0.00 -0.00 38 1 -0.00 -0.07 0.07 0.00 -0.05 0.06 -0.61 -0.07 -0.13 39 1 -0.05 -0.02 0.13 -0.05 -0.01 0.07 0.73 0.08 0.16 40 1 -0.04 0.09 0.09 -0.02 0.05 0.05 0.00 0.00 0.00 41 1 -0.00 0.05 -0.02 -0.00 0.03 -0.01 0.01 0.00 0.00 42 1 -0.31 0.00 -0.28 0.39 -0.00 0.28 0.00 -0.00 0.00 43 1 0.38 0.25 0.15 -0.39 -0.28 -0.21 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 962.0586 988.7746 997.1671 Red. masses -- 6.4188 1.3110 3.5361 Frc consts -- 3.5003 0.7552 2.0716 IR Inten -- 15.6548 0.0750 50.3715 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 0.02 0.00 -0.00 0.00 0.00 0.01 -0.05 -0.02 5 1 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.10 0.57 0.04 6 7 -0.04 0.36 0.29 0.00 -0.00 -0.00 0.00 0.02 -0.00 7 7 0.03 -0.13 -0.19 -0.00 -0.00 0.00 -0.00 -0.11 0.03 8 7 -0.01 -0.14 0.02 0.00 0.00 -0.00 0.04 0.04 -0.00 9 7 0.00 -0.01 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 0.04 0.12 -0.29 -0.00 0.00 0.00 0.00 0.00 -0.01 12 6 -0.01 -0.15 0.15 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 13 6 -0.00 -0.03 0.06 0.00 0.00 -0.00 -0.20 0.09 -0.07 14 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.27 -0.06 0.16 15 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.06 16 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.04 0.03 -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 -0.01 0.00 0.00 0.00 0.00 0.03 -0.08 0.06 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.05 -0.01 21 6 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.07 0.03 0.01 22 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 0.02 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 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 25 6 -0.00 0.00 0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 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 -0.01 0.01 28 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.10 0.01 0.02 -0.00 0.01 0.00 30 6 0.00 -0.00 0.00 -0.12 -0.01 -0.03 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 32 1 0.12 -0.15 -0.43 -0.00 0.00 0.00 -0.04 0.12 0.05 33 1 0.01 -0.44 -0.35 0.00 -0.00 -0.00 0.01 -0.01 -0.03 34 1 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.10 0.03 -0.17 35 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.10 -0.06 0.02 36 1 -0.03 -0.01 -0.04 0.00 0.00 -0.00 0.15 0.04 -0.05 37 1 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.02 0.02 38 1 0.01 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.01 39 1 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.00 -0.01 0.02 40 1 0.00 -0.00 -0.00 -0.62 -0.07 -0.13 -0.00 0.01 0.01 41 1 0.00 -0.00 -0.00 0.73 0.08 0.16 -0.00 0.00 -0.00 42 1 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.03 -0.06 0.35 43 1 -0.02 0.02 0.13 -0.00 -0.00 -0.00 -0.27 -0.22 -0.31 70 71 72 A A A Frequencies -- 1022.5576 1034.4968 1038.7244 Red. masses -- 3.5863 3.8854 3.3665 Frc consts -- 2.2094 2.4499 2.1401 IR Inten -- 26.9752 84.1621 248.0887 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 -0.01 -0.01 -0.01 0.01 0.02 0.02 0.01 0.02 0.02 3 9 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.03 0.04 0.03 4 8 0.00 -0.15 -0.01 -0.00 0.03 -0.00 0.00 -0.02 0.00 5 1 -0.09 0.36 0.04 0.00 0.02 0.05 -0.00 0.03 0.12 6 7 -0.00 -0.03 0.01 -0.00 -0.05 0.02 0.00 0.02 -0.01 7 7 0.01 0.19 -0.05 0.01 0.29 -0.05 -0.00 -0.10 0.01 8 7 -0.02 -0.06 0.01 0.01 -0.04 -0.03 -0.01 0.01 0.01 9 7 -0.01 0.07 0.04 0.01 -0.03 -0.01 -0.01 0.06 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 0.03 0.08 0.00 -0.01 -0.03 12 6 0.01 -0.06 -0.01 0.01 -0.25 -0.04 -0.00 0.10 0.02 13 6 -0.09 -0.08 0.07 -0.00 0.10 0.02 0.00 -0.05 0.01 14 6 0.20 0.17 -0.16 -0.03 -0.05 0.07 0.03 0.05 -0.15 15 6 -0.04 0.03 0.01 0.04 -0.08 0.03 0.05 -0.13 0.09 16 6 0.02 -0.06 0.01 -0.04 0.13 -0.05 -0.03 0.19 -0.06 17 6 0.01 -0.00 0.01 -0.02 0.00 -0.03 -0.02 0.00 -0.02 18 6 -0.02 0.06 -0.01 0.03 -0.12 0.04 0.02 -0.15 0.04 19 6 0.00 -0.04 0.01 -0.01 0.06 -0.02 -0.01 0.09 -0.03 20 6 0.02 0.02 0.00 -0.03 -0.05 -0.01 -0.03 -0.10 -0.02 21 6 -0.06 0.05 0.02 0.02 -0.02 -0.01 -0.03 0.05 0.04 22 6 0.01 -0.06 0.01 -0.00 0.03 -0.00 0.01 -0.06 -0.00 23 6 0.01 -0.03 -0.02 -0.00 0.01 0.01 0.00 -0.05 0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -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 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.07 0.02 27 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.07 -0.04 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 29 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.08 0.01 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.03 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.02 -0.23 -0.10 -0.00 -0.33 -0.11 0.01 0.12 0.04 33 1 0.03 -0.10 -0.06 0.00 -0.37 -0.23 0.01 0.15 0.09 34 1 -0.02 -0.06 0.14 -0.06 0.13 -0.30 -0.10 0.19 -0.34 35 1 0.11 0.18 -0.03 -0.09 -0.37 -0.03 -0.09 -0.51 -0.12 36 1 0.12 0.02 0.49 -0.01 -0.01 -0.22 0.06 0.03 0.34 37 1 0.02 -0.08 -0.09 -0.01 0.04 0.06 0.02 -0.10 -0.06 38 1 0.01 0.01 -0.03 -0.00 -0.01 0.02 -0.02 -0.09 0.14 39 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.03 0.18 0.04 40 1 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.02 -0.11 0.12 41 1 0.00 0.00 0.01 -0.00 0.01 0.00 -0.03 0.18 0.06 42 1 -0.16 -0.02 -0.13 0.18 0.01 0.21 -0.11 0.00 -0.10 43 1 -0.15 0.17 0.36 -0.21 -0.11 -0.02 0.01 0.05 0.09 73 74 75 A A A Frequencies -- 1040.1536 1087.0339 1142.2316 Red. masses -- 2.8780 1.9664 1.3513 Frc consts -- 1.8346 1.3690 1.0388 IR Inten -- 14.2185 13.1077 11.6568 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 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 9 7 -0.01 -0.01 0.02 0.00 -0.13 0.05 -0.00 0.04 -0.01 10 7 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.03 0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.02 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.01 0.02 -0.07 0.01 0.03 -0.06 -0.00 -0.00 0.01 15 6 0.02 -0.05 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 -0.01 0.07 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.05 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 0.01 0.01 -0.01 -0.02 0.02 0.00 0.01 -0.01 22 6 -0.00 -0.02 0.01 -0.02 0.05 0.06 0.01 -0.02 -0.02 23 6 -0.00 0.02 0.00 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 0.01 -0.01 -0.02 0.03 -0.06 -0.12 -0.01 -0.04 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 -0.17 0.09 -0.01 -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 -0.05 0.02 29 6 -0.01 0.18 -0.05 -0.02 0.07 0.04 -0.01 0.04 0.04 30 6 0.00 -0.16 0.09 0.00 0.05 -0.04 0.01 0.00 -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 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.00 0.05 0.03 0.00 0.03 0.02 0.00 -0.01 -0.01 34 1 -0.04 0.07 -0.12 -0.00 0.01 0.00 -0.00 -0.00 -0.01 35 1 -0.03 -0.19 -0.05 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 36 1 0.03 0.01 0.10 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 -0.01 0.03 0.02 -0.18 0.60 0.60 0.01 -0.03 -0.03 38 1 0.05 0.24 -0.36 -0.06 -0.08 0.29 -0.08 0.01 0.37 39 1 0.07 -0.41 -0.10 -0.00 -0.03 0.03 0.11 -0.30 -0.35 40 1 0.05 0.24 -0.35 -0.05 0.04 0.21 -0.10 -0.04 0.49 41 1 0.07 -0.41 -0.10 -0.01 0.12 0.01 0.13 -0.41 -0.40 42 1 -0.04 0.00 -0.03 -0.01 -0.00 -0.05 -0.01 0.00 0.02 43 1 -0.00 0.02 0.04 -0.03 0.02 0.07 0.01 -0.00 -0.02 76 77 78 A A A Frequencies -- 1154.0136 1168.9692 1191.8368 Red. masses -- 1.9728 1.8496 1.7288 Frc consts -- 1.5480 1.4891 1.4469 IR Inten -- 19.9013 21.7126 77.9419 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 0.03 0.04 4 8 0.00 0.05 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 1 0.03 -0.09 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 6 7 -0.00 0.01 0.02 0.00 -0.09 -0.01 -0.00 0.00 0.00 7 7 -0.00 -0.03 0.03 0.00 0.00 -0.02 0.00 0.00 -0.00 8 7 0.00 0.11 -0.06 0.01 -0.02 -0.06 -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 -0.00 0.03 0.01 0.17 -0.08 0.00 -0.00 0.00 12 6 -0.00 -0.12 -0.02 -0.01 -0.12 0.07 0.00 0.01 -0.00 13 6 0.02 0.02 0.03 -0.01 0.00 0.05 0.00 -0.00 -0.01 14 6 0.02 -0.12 -0.13 0.00 0.01 -0.00 -0.00 0.01 0.00 15 6 -0.03 0.01 -0.01 -0.00 0.00 0.00 0.02 -0.04 0.03 16 6 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.03 0.01 17 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.05 -0.07 -0.07 18 6 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.02 -0.05 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.00 -0.06 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.05 -0.12 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 0.01 -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 0.04 0.06 -0.01 0.59 0.12 -0.00 -0.00 0.00 33 1 0.01 -0.23 -0.20 -0.08 0.22 0.70 0.00 0.00 -0.02 34 1 0.09 -0.00 0.22 -0.01 -0.00 -0.01 0.11 0.03 0.20 35 1 0.03 0.08 0.01 0.01 0.03 0.01 0.32 0.79 0.37 36 1 -0.03 0.05 0.34 -0.00 -0.00 -0.00 0.03 0.02 -0.14 37 1 -0.01 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 38 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.03 39 1 -0.01 0.01 0.02 0.00 0.00 -0.00 0.01 -0.02 -0.02 40 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 41 1 -0.01 0.04 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.01 42 1 -0.44 0.06 0.50 -0.06 0.01 0.08 -0.00 0.00 -0.04 43 1 0.31 -0.05 -0.27 -0.02 0.02 0.09 -0.05 -0.02 0.01 79 80 81 A A A Frequencies -- 1202.8538 1203.6732 1222.2058 Red. masses -- 1.4008 1.2571 1.4829 Frc consts -- 1.1941 1.0731 1.3051 IR Inten -- 23.3518 2.5261 8.9993 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 0.01 0.01 0.02 0.01 0.01 0.01 0.00 -0.00 0.00 3 9 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 4 8 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 5 1 -0.02 0.13 -0.05 -0.01 0.06 -0.02 -0.00 -0.00 -0.01 6 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.09 0.05 7 7 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.09 8 7 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.01 0.04 0.08 9 7 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 10 7 0.00 -0.01 -0.02 -0.01 0.01 0.03 -0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.04 0.02 12 6 -0.00 0.02 0.01 -0.00 0.01 0.00 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 0.01 -0.02 0.02 0.01 -0.01 0.00 0.00 0.06 0.03 15 6 -0.05 -0.02 -0.07 -0.02 -0.01 -0.03 -0.00 0.00 -0.01 16 6 0.01 0.04 -0.01 0.00 0.02 -0.00 -0.00 0.00 -0.00 17 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.02 -0.00 0.00 -0.00 18 6 -0.02 0.03 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 19 6 0.03 0.03 0.03 0.01 0.02 0.01 0.00 -0.00 0.00 20 6 -0.01 -0.09 0.01 -0.01 -0.05 0.00 -0.01 -0.02 -0.00 21 6 -0.00 0.02 0.01 -0.00 0.00 0.01 0.00 -0.02 -0.02 22 6 -0.00 -0.02 0.01 -0.00 0.00 0.01 0.00 0.01 -0.01 23 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 24 6 -0.00 0.01 0.01 0.01 -0.00 -0.02 0.00 -0.01 0.00 25 6 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.02 26 6 -0.00 -0.01 0.02 0.01 0.03 -0.04 -0.00 0.00 0.00 27 6 0.00 -0.02 -0.01 -0.01 0.03 0.02 0.00 0.00 -0.01 28 6 -0.01 0.01 0.04 0.02 -0.03 -0.08 0.00 -0.00 -0.00 29 6 0.00 0.02 -0.01 -0.00 -0.02 0.03 0.00 -0.01 -0.00 30 6 -0.00 0.02 -0.01 0.00 -0.04 0.00 -0.00 0.00 0.01 31 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 32 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.04 0.63 0.33 33 1 -0.01 0.05 0.06 -0.00 0.02 0.02 0.06 -0.31 -0.57 34 1 0.34 0.04 0.68 0.17 0.02 0.34 0.03 0.01 0.04 35 1 -0.13 -0.25 -0.13 -0.05 -0.09 -0.05 -0.02 -0.05 -0.02 36 1 0.01 0.03 -0.11 0.00 0.01 -0.03 -0.00 -0.02 -0.00 37 1 0.02 -0.06 -0.08 -0.01 0.04 0.06 -0.02 0.04 0.06 38 1 -0.04 -0.05 0.21 0.07 0.08 -0.36 0.00 0.01 -0.01 39 1 0.07 -0.23 -0.18 -0.12 0.43 0.34 0.00 -0.01 -0.01 40 1 0.04 0.06 -0.22 -0.09 -0.10 0.45 0.01 -0.00 -0.03 41 1 -0.04 0.15 0.10 0.07 -0.29 -0.19 -0.00 -0.00 0.01 42 1 0.09 -0.01 -0.06 0.04 -0.00 -0.03 -0.04 -0.02 -0.05 43 1 -0.05 -0.01 0.04 -0.03 -0.00 0.02 0.08 0.02 -0.05 82 83 84 A A A Frequencies -- 1235.9590 1243.9376 1250.0172 Red. masses -- 2.7195 3.1579 2.7049 Frc consts -- 2.4477 2.8790 2.4902 IR Inten -- 32.0673 3.6831 29.7214 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 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 9 0.01 0.01 0.01 0.01 0.01 0.01 0.02 0.02 0.02 4 8 -0.01 -0.02 -0.01 -0.01 -0.03 -0.00 -0.01 -0.05 -0.00 5 1 0.01 -0.10 -0.02 0.00 -0.08 -0.02 -0.00 -0.10 -0.02 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 0.04 -0.00 -0.03 0.03 -0.00 -0.04 0.04 8 7 0.02 0.04 -0.05 0.02 0.06 -0.05 0.02 0.09 -0.07 9 7 0.00 0.02 -0.03 0.01 -0.05 -0.04 0.01 -0.05 -0.02 10 7 -0.01 0.02 0.04 0.03 -0.04 -0.10 -0.01 0.01 0.04 11 6 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.00 -0.02 0.02 12 6 -0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 -0.06 -0.03 13 6 -0.02 -0.02 0.02 -0.01 -0.04 0.02 -0.02 -0.06 0.03 14 6 0.00 0.10 0.07 0.01 0.14 0.04 0.01 0.20 0.05 15 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 16 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.02 -0.00 17 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.03 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.03 19 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 20 6 -0.01 -0.04 -0.01 -0.02 -0.04 -0.01 -0.04 -0.06 -0.05 21 6 0.01 -0.05 -0.03 0.00 -0.08 -0.00 0.01 -0.08 -0.02 22 6 0.01 0.04 -0.05 -0.01 0.11 0.00 -0.01 0.06 0.03 23 6 0.03 -0.10 -0.12 -0.00 -0.02 0.01 -0.02 0.05 0.08 24 6 0.01 -0.05 -0.02 0.00 0.02 -0.02 -0.01 0.05 0.02 25 6 -0.05 0.06 0.19 -0.01 0.04 0.02 0.03 -0.03 -0.11 26 6 -0.01 0.04 0.04 0.02 -0.09 -0.06 -0.01 0.03 0.02 27 6 0.02 0.01 -0.08 -0.01 0.03 0.05 0.00 -0.03 0.01 28 6 0.03 -0.05 -0.11 -0.07 0.10 0.27 0.03 -0.03 -0.11 29 6 0.02 -0.06 -0.06 -0.01 -0.01 0.06 -0.00 0.03 -0.00 30 6 -0.02 0.01 0.08 0.02 0.02 -0.08 0.00 -0.03 0.01 31 6 -0.00 0.01 0.02 0.01 -0.01 -0.04 -0.00 0.00 0.01 32 1 0.01 -0.17 -0.07 -0.00 -0.09 -0.02 -0.00 -0.08 -0.01 33 1 -0.01 0.03 0.11 0.00 -0.02 0.03 0.01 -0.04 0.01 34 1 0.07 0.01 0.12 0.05 0.01 0.08 0.01 0.02 0.01 35 1 -0.03 -0.06 -0.02 -0.02 -0.06 -0.02 -0.04 -0.15 -0.03 36 1 -0.05 -0.08 0.17 -0.03 -0.10 0.10 0.05 -0.05 -0.28 37 1 -0.16 0.42 0.57 -0.01 0.01 0.06 0.11 -0.31 -0.39 38 1 -0.01 0.06 0.01 0.10 -0.02 -0.48 -0.07 -0.03 0.36 39 1 0.04 -0.06 -0.15 0.01 -0.05 0.00 -0.02 0.05 0.06 40 1 0.07 -0.03 -0.28 0.04 0.05 -0.20 -0.05 -0.02 0.24 41 1 -0.03 0.04 0.12 0.14 -0.40 -0.43 -0.06 0.17 0.17 42 1 -0.16 0.01 0.09 -0.23 0.01 0.10 -0.33 0.02 0.13 43 1 0.16 0.03 -0.08 0.19 0.04 -0.07 0.26 0.07 -0.07 85 86 87 A A A Frequencies -- 1261.2115 1284.3814 1305.8771 Red. masses -- 2.8454 6.1053 2.2588 Frc consts -- 2.6667 5.9340 2.2696 IR Inten -- 21.2262 133.2983 41.9142 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 0.03 0.04 0.04 0.07 0.08 0.10 -0.01 -0.01 -0.01 3 9 -0.02 -0.02 -0.03 -0.06 -0.05 -0.06 0.01 0.01 0.01 4 8 0.00 0.01 0.00 -0.03 -0.01 -0.01 -0.03 0.02 -0.00 5 1 -0.00 0.05 -0.00 0.04 -0.38 -0.02 0.05 -0.43 -0.05 6 7 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.10 -0.00 7 7 0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.01 0.02 0.08 8 7 -0.00 -0.02 0.01 0.01 0.05 -0.04 -0.01 -0.03 0.11 9 7 0.03 -0.10 -0.08 -0.03 0.10 0.09 -0.01 0.03 0.03 10 7 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 0.10 -0.12 12 6 -0.00 0.01 0.01 0.00 -0.04 -0.02 0.00 0.04 0.00 13 6 -0.00 0.01 -0.01 -0.04 -0.02 0.02 -0.02 0.02 -0.04 14 6 -0.00 -0.04 -0.03 -0.01 0.15 0.08 0.06 0.01 0.05 15 6 0.03 -0.04 0.05 0.10 -0.02 0.14 -0.02 -0.00 -0.02 16 6 -0.02 -0.02 -0.03 -0.06 -0.06 -0.08 0.00 0.01 0.00 17 6 -0.06 -0.08 -0.08 -0.13 -0.19 -0.19 0.01 0.02 0.02 18 6 -0.04 -0.02 -0.05 -0.09 -0.03 -0.13 0.02 0.01 0.02 19 6 0.00 0.07 -0.01 0.02 0.16 0.01 -0.01 -0.01 -0.01 20 6 0.07 0.04 0.10 0.17 0.05 0.23 -0.03 -0.03 -0.04 21 6 -0.02 -0.09 0.05 0.04 0.02 -0.12 0.01 -0.02 -0.08 22 6 -0.01 0.23 -0.00 0.02 -0.15 -0.08 0.02 0.03 -0.08 23 6 -0.01 -0.02 0.05 -0.01 0.08 0.00 -0.01 0.05 0.02 24 6 -0.00 0.08 -0.02 -0.01 -0.11 0.08 -0.01 -0.06 0.06 25 6 -0.00 0.04 -0.01 0.02 -0.10 -0.04 0.01 -0.07 -0.02 26 6 -0.01 0.00 0.03 0.01 0.01 -0.03 0.00 0.01 -0.01 27 6 0.01 -0.01 -0.02 -0.01 0.01 0.03 -0.00 0.01 0.02 28 6 0.01 -0.01 -0.06 -0.01 0.00 0.02 -0.00 0.01 0.01 29 6 0.00 -0.01 -0.01 -0.00 0.04 0.00 -0.00 0.02 -0.00 30 6 -0.00 -0.02 0.02 0.01 0.01 -0.03 0.00 -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 0.03 0.01 -0.00 -0.02 0.01 0.04 -0.28 -0.34 33 1 0.00 0.00 -0.02 0.01 -0.03 -0.01 0.01 -0.02 -0.09 34 1 0.06 -0.03 0.12 0.03 -0.08 0.03 0.03 0.02 0.04 35 1 0.02 0.18 0.03 -0.04 0.16 -0.07 0.01 -0.03 0.01 36 1 -0.16 -0.18 0.75 0.07 0.05 -0.39 -0.13 -0.10 0.53 37 1 0.06 -0.21 -0.20 -0.01 0.10 0.01 0.01 0.00 -0.05 38 1 -0.05 -0.03 0.26 0.04 0.04 -0.22 0.03 0.03 -0.16 39 1 0.01 -0.02 -0.02 -0.00 -0.00 0.02 0.01 -0.05 -0.03 40 1 0.00 -0.02 -0.01 -0.04 0.01 0.17 -0.04 -0.01 0.17 41 1 0.01 -0.05 0.00 -0.06 0.24 0.15 -0.05 0.18 0.12 42 1 0.08 -0.01 -0.03 -0.02 -0.02 0.02 -0.00 -0.00 0.05 43 1 -0.05 -0.01 0.01 0.16 0.10 -0.03 0.12 -0.07 -0.25 88 89 90 A A A Frequencies -- 1311.0832 1326.1077 1335.5101 Red. masses -- 2.1284 1.3832 1.7088 Frc consts -- 2.1556 1.4331 1.7957 IR Inten -- 9.0642 42.2402 35.8675 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 -0.01 -0.01 -0.01 -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 0.01 0.01 0.00 4 8 -0.03 0.02 -0.00 0.04 -0.02 -0.00 0.03 -0.02 -0.01 5 1 0.05 -0.43 -0.05 -0.06 0.53 0.04 -0.05 0.40 0.03 6 7 0.00 0.12 -0.02 -0.00 0.00 0.01 0.00 0.04 -0.02 7 7 0.02 -0.01 -0.12 -0.00 -0.01 0.01 0.01 0.01 -0.05 8 7 0.00 -0.04 -0.05 0.01 0.02 -0.02 0.02 -0.02 0.01 9 7 -0.00 0.02 0.01 0.01 0.00 -0.04 -0.02 0.02 0.08 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.02 -0.11 0.13 -0.00 -0.00 0.00 -0.01 -0.03 0.04 12 6 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.02 0.02 13 6 0.02 0.02 -0.00 -0.00 -0.01 0.03 -0.07 0.00 0.06 14 6 0.07 -0.02 0.06 -0.08 -0.01 -0.01 -0.08 -0.00 0.03 15 6 -0.02 -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 0.01 0.02 0.01 0.01 0.01 0.01 0.01 0.01 0.01 18 6 0.01 0.01 0.02 -0.00 -0.01 -0.00 0.00 -0.01 0.00 19 6 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 20 6 -0.03 -0.02 -0.04 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 21 6 0.01 -0.01 -0.05 0.01 -0.01 0.01 0.03 -0.01 -0.06 22 6 0.01 0.03 -0.05 -0.00 0.03 -0.00 0.03 -0.01 -0.10 23 6 -0.01 0.04 0.02 -0.00 0.02 0.01 -0.00 0.02 0.01 24 6 -0.00 -0.05 0.04 0.00 -0.03 0.01 -0.01 -0.01 0.04 25 6 0.01 -0.06 -0.00 -0.00 -0.07 0.04 0.01 -0.01 -0.04 26 6 0.00 0.01 -0.00 -0.01 -0.00 0.03 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 -0.00 0.08 -0.02 0.00 -0.07 0.03 29 6 -0.00 0.01 -0.01 0.01 -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 -0.04 0.26 0.35 -0.00 0.01 0.01 -0.02 0.07 0.10 33 1 -0.02 0.10 0.20 -0.00 -0.02 -0.01 -0.01 0.03 0.11 34 1 0.03 0.01 0.05 -0.01 0.01 -0.01 -0.00 0.01 0.00 35 1 0.01 -0.03 0.00 0.01 0.03 0.02 0.01 0.04 0.03 36 1 -0.10 -0.07 0.40 -0.02 -0.02 0.07 -0.08 -0.06 0.29 37 1 0.00 0.01 -0.03 -0.00 0.01 0.01 -0.00 0.01 -0.01 38 1 0.03 0.04 -0.18 0.08 0.07 -0.44 -0.04 -0.03 0.22 39 1 0.02 -0.07 -0.05 0.08 -0.29 -0.23 -0.06 0.20 0.17 40 1 -0.03 -0.01 0.16 -0.07 -0.08 0.38 0.03 0.06 -0.18 41 1 -0.04 0.17 0.11 -0.08 0.29 0.22 0.03 -0.09 -0.08 42 1 -0.05 0.02 0.08 0.07 -0.01 -0.10 0.29 -0.06 -0.14 43 1 -0.32 -0.01 0.25 0.12 0.01 -0.04 0.48 0.01 -0.37 91 92 93 A A A Frequencies -- 1345.4131 1365.4377 1371.2175 Red. masses -- 1.8391 2.2589 4.3680 Frc consts -- 1.9614 2.4814 4.8388 IR Inten -- 32.0056 17.6150 9.1043 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 0.01 -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 -0.03 0.02 0.01 -0.03 0.03 0.00 0.02 -0.02 -0.01 5 1 0.05 -0.38 -0.02 0.04 -0.34 -0.03 -0.03 0.26 0.02 6 7 0.01 0.04 -0.06 -0.01 -0.04 0.08 0.01 0.02 -0.04 7 7 0.01 0.03 -0.06 -0.01 -0.02 0.06 0.00 0.00 -0.03 8 7 0.00 -0.08 0.08 0.04 0.08 -0.15 -0.02 -0.03 0.08 9 7 0.01 -0.03 -0.01 -0.02 -0.02 0.08 -0.05 -0.03 0.23 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 0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 12 6 -0.01 0.00 0.04 0.01 0.00 -0.04 -0.00 -0.00 0.01 13 6 -0.08 0.03 0.02 -0.09 -0.00 0.11 0.09 -0.01 -0.09 14 6 0.06 0.02 -0.07 0.06 -0.04 -0.00 -0.06 0.03 0.09 15 6 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.06 0.02 16 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.04 0.02 17 6 0.00 -0.02 0.01 0.00 0.03 0.00 -0.03 0.09 -0.06 18 6 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 -0.04 0.01 19 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.02 0.03 20 6 0.00 -0.02 0.01 -0.01 0.02 -0.01 -0.00 0.09 -0.02 21 6 -0.01 0.00 0.04 0.00 0.00 -0.01 0.02 -0.00 -0.07 22 6 -0.01 -0.00 0.05 0.02 -0.02 -0.05 0.04 -0.06 -0.15 23 6 0.00 -0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.08 -0.04 24 6 0.01 0.06 -0.05 0.00 0.07 -0.03 -0.00 0.17 -0.05 25 6 -0.01 0.03 0.01 -0.00 0.05 -0.02 0.00 0.15 -0.08 26 6 -0.00 -0.02 0.03 -0.00 -0.02 0.01 -0.00 -0.06 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 0.07 -0.03 -0.00 0.07 -0.02 -0.01 0.19 -0.06 29 6 0.00 -0.02 -0.00 0.00 -0.02 0.01 -0.00 -0.05 0.04 30 6 0.00 -0.03 -0.00 0.00 -0.03 -0.00 0.01 -0.09 -0.01 31 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 32 1 -0.01 0.05 0.07 -0.00 0.05 0.02 0.01 -0.06 -0.03 33 1 -0.01 0.05 0.14 0.02 -0.10 -0.22 -0.01 0.06 0.13 34 1 -0.02 0.00 -0.02 0.03 0.00 0.06 0.08 -0.04 0.13 35 1 -0.00 -0.01 -0.02 0.01 -0.01 0.01 -0.02 -0.08 0.00 36 1 0.06 0.04 -0.25 -0.02 -0.01 0.07 -0.01 -0.02 0.07 37 1 -0.00 -0.01 0.03 -0.01 0.01 0.04 -0.03 0.03 0.13 38 1 0.03 0.00 -0.12 -0.00 -0.03 0.02 -0.02 -0.09 0.12 39 1 0.05 -0.18 -0.13 0.02 -0.10 -0.05 0.04 -0.23 -0.08 40 1 -0.03 -0.06 0.17 -0.02 -0.04 0.12 -0.05 -0.11 0.29 41 1 -0.02 0.04 0.05 -0.00 -0.01 0.01 0.00 -0.07 0.02 42 1 0.21 -0.06 0.05 0.62 -0.09 -0.49 -0.47 0.07 0.33 43 1 0.52 -0.01 -0.51 -0.01 0.12 0.17 -0.17 -0.06 0.05 94 95 96 A A A Frequencies -- 1379.0485 1398.8673 1411.2669 Red. masses -- 5.9205 8.6574 5.2772 Frc consts -- 6.6339 9.9813 6.1926 IR Inten -- 9.4833 57.2995 11.7817 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 -0.01 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 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 0.02 -0.23 -0.04 0.00 -0.04 0.01 0.00 -0.02 -0.00 6 7 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.03 0.10 -0.24 7 7 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.03 0.12 0.18 8 7 0.00 -0.00 0.01 -0.00 -0.02 0.00 0.00 0.12 0.04 9 7 0.02 0.00 -0.07 -0.03 -0.14 0.20 -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 -0.24 -0.24 12 6 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.05 -0.12 0.31 13 6 -0.03 -0.00 0.01 0.03 0.00 -0.03 0.01 -0.03 -0.02 14 6 0.03 0.05 -0.05 0.01 -0.00 0.01 0.01 -0.01 0.02 15 6 0.03 -0.26 0.08 0.01 0.07 0.00 -0.00 0.00 -0.01 16 6 0.04 -0.10 0.07 -0.02 -0.01 -0.03 0.00 0.01 -0.00 17 6 -0.10 0.32 -0.18 0.01 -0.04 0.01 0.00 -0.01 0.01 18 6 0.02 -0.14 0.05 0.01 0.04 0.00 0.00 0.01 -0.00 19 6 0.04 -0.08 0.08 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 20 6 -0.03 0.33 -0.10 0.00 -0.04 0.01 0.00 -0.01 0.00 21 6 -0.01 -0.01 0.04 -0.02 -0.03 0.05 -0.00 -0.00 -0.00 22 6 -0.01 0.02 0.04 0.03 0.01 -0.12 0.00 0.00 -0.01 23 6 -0.01 0.02 0.02 0.01 -0.13 0.02 0.00 -0.00 -0.00 24 6 0.00 -0.04 0.00 0.01 0.37 -0.20 -0.00 0.01 -0.00 25 6 -0.00 -0.08 0.05 0.00 -0.29 0.14 0.00 -0.00 -0.00 26 6 0.00 0.03 -0.02 0.03 0.04 -0.16 0.00 -0.00 -0.00 27 6 -0.01 0.05 -0.00 -0.06 0.23 0.13 -0.00 0.00 0.00 28 6 0.00 -0.10 0.03 0.01 -0.27 0.10 -0.00 -0.00 0.00 29 6 0.00 0.03 -0.03 0.05 0.08 -0.25 0.00 0.00 -0.00 30 6 -0.01 0.05 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 0.01 0.00 -0.02 -0.01 -0.00 0.45 0.10 33 1 0.00 -0.02 0.00 0.00 0.02 -0.01 0.02 -0.43 -0.17 34 1 0.27 -0.12 0.48 -0.02 -0.01 -0.03 -0.01 0.01 -0.01 35 1 0.03 -0.24 -0.01 -0.04 -0.04 -0.02 0.00 0.01 0.00 36 1 0.07 0.01 -0.19 0.04 -0.01 -0.17 -0.01 -0.01 0.03 37 1 0.01 -0.02 -0.05 0.00 -0.13 0.05 -0.00 0.00 0.00 38 1 0.01 0.04 -0.09 0.04 0.06 -0.22 -0.00 -0.00 0.00 39 1 -0.01 0.07 0.00 0.07 -0.18 -0.21 0.00 -0.01 -0.00 40 1 0.01 0.04 -0.09 -0.05 -0.01 0.23 -0.00 -0.00 0.01 41 1 -0.01 0.05 0.01 -0.04 0.15 0.10 -0.00 0.00 0.00 42 1 0.08 -0.03 -0.00 -0.11 0.02 0.10 0.03 0.03 -0.38 43 1 0.16 0.03 -0.12 -0.11 -0.01 0.07 -0.20 -0.10 0.07 97 98 99 A A A Frequencies -- 1427.5108 1446.3196 1464.5002 Red. masses -- 4.0976 1.4119 3.7175 Frc consts -- 4.9197 1.7401 4.6976 IR Inten -- 82.2531 28.9521 9.9525 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 -0.00 0.02 0.00 0.00 0.01 -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 0.11 0.01 -0.00 0.03 0.01 -0.00 0.00 0.00 6 7 -0.00 -0.01 0.01 0.00 0.02 -0.02 -0.00 -0.01 0.01 7 7 -0.00 0.01 0.00 0.00 -0.02 -0.01 -0.00 0.02 0.02 8 7 0.01 -0.02 -0.03 -0.02 0.07 0.06 0.01 -0.05 -0.04 9 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.02 -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 -0.02 -0.02 12 6 -0.00 0.02 0.00 0.00 -0.05 -0.01 -0.00 0.04 0.02 13 6 0.01 0.03 0.05 -0.03 -0.04 -0.10 0.00 0.01 -0.00 14 6 -0.04 -0.04 -0.04 -0.01 -0.02 -0.01 -0.00 0.01 0.00 15 6 0.15 0.15 0.19 0.02 0.01 0.03 -0.00 -0.00 -0.01 16 6 -0.08 -0.11 -0.12 -0.02 -0.01 -0.03 -0.00 0.00 -0.00 17 6 -0.09 -0.07 -0.13 -0.00 -0.01 -0.00 0.01 -0.00 0.01 18 6 0.12 0.21 0.16 0.03 0.04 0.04 -0.00 -0.00 -0.00 19 6 -0.05 -0.12 -0.06 -0.02 -0.02 -0.03 -0.00 0.00 -0.00 20 6 -0.07 0.00 -0.11 -0.01 -0.00 -0.01 0.00 -0.00 0.01 21 6 -0.00 0.00 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 0.07 -0.13 25 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.07 0.06 26 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.06 0.06 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 0.01 -0.09 0.02 29 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.05 0.07 0.19 30 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.05 -0.06 -0.19 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 -0.06 -0.03 -0.00 0.06 0.02 33 1 0.00 -0.00 -0.04 -0.01 -0.01 0.08 0.01 -0.00 -0.07 34 1 0.08 -0.14 0.15 0.03 -0.01 0.06 0.00 0.01 0.01 35 1 -0.10 -0.58 -0.21 -0.00 -0.08 -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 -0.07 37 1 0.00 0.01 -0.01 0.00 -0.00 -0.01 0.02 -0.06 -0.06 38 1 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.07 0.19 -0.44 39 1 -0.01 0.02 0.01 -0.00 0.00 -0.00 -0.06 0.33 0.08 40 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.06 0.19 -0.39 41 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.07 0.36 0.12 42 1 -0.12 0.13 -0.30 0.44 -0.27 0.41 -0.04 -0.01 0.16 43 1 -0.11 -0.30 -0.19 0.15 0.58 0.39 0.03 0.05 0.01 100 101 102 A A A Frequencies -- 1467.7261 1482.9543 1494.1389 Red. masses -- 2.7658 4.3870 4.5488 Frc consts -- 3.5104 5.6842 5.9831 IR Inten -- 28.3998 285.3605 184.4300 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 -0.00 -0.00 0.00 0.00 0.00 0.03 0.04 0.05 3 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 4 8 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.01 -0.06 -0.01 0.00 -0.02 0.01 0.00 -0.00 0.04 6 7 0.01 0.03 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.01 -0.08 -0.09 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 -0.03 0.20 0.18 -0.00 0.01 0.01 -0.00 0.01 0.00 9 7 -0.00 -0.01 0.02 0.03 0.01 -0.12 -0.00 -0.01 0.01 10 7 -0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.01 0.07 0.07 -0.00 0.01 0.00 0.00 -0.00 -0.00 12 6 0.01 -0.16 -0.07 0.00 -0.01 -0.00 -0.00 -0.00 0.00 13 6 0.01 -0.04 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 14 6 0.03 -0.02 -0.01 0.00 -0.01 -0.01 -0.00 -0.03 -0.01 15 6 -0.01 0.01 -0.01 0.00 0.03 0.00 -0.04 0.09 -0.06 16 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.14 -0.01 0.22 17 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.14 -0.12 -0.21 18 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.05 0.02 -0.08 19 6 0.00 0.00 0.01 0.02 -0.00 0.02 0.17 0.00 0.26 20 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.12 -0.04 -0.17 21 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.02 22 6 -0.00 -0.01 0.01 -0.01 0.00 0.04 -0.00 -0.00 0.02 23 6 -0.00 0.00 0.01 0.05 -0.21 -0.14 -0.00 0.01 0.01 24 6 0.01 0.02 -0.04 -0.09 0.21 0.30 0.01 -0.00 -0.04 25 6 -0.00 -0.01 0.01 0.02 -0.06 -0.05 -0.00 0.00 0.01 26 6 -0.01 0.01 0.04 0.01 0.05 -0.05 -0.00 -0.00 0.01 27 6 0.01 -0.00 -0.03 0.02 -0.07 -0.04 -0.00 0.01 -0.00 28 6 0.00 -0.02 0.00 -0.02 -0.01 0.11 0.00 -0.01 -0.01 29 6 -0.01 0.01 0.03 -0.01 0.09 -0.01 -0.00 -0.00 0.01 30 6 0.01 -0.00 -0.03 0.04 -0.12 -0.11 -0.00 0.01 0.00 31 6 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 32 1 0.00 -0.25 -0.09 0.00 -0.02 -0.01 -0.00 -0.01 -0.00 33 1 -0.05 0.01 0.28 -0.00 -0.00 0.01 0.00 -0.01 -0.00 34 1 -0.00 0.00 -0.00 -0.02 -0.01 -0.04 -0.35 -0.03 -0.62 35 1 0.00 0.02 0.00 -0.01 -0.01 -0.01 -0.16 -0.20 -0.19 36 1 -0.01 0.01 0.02 -0.00 0.01 0.01 -0.03 -0.00 0.12 37 1 0.01 -0.02 -0.03 -0.10 0.16 0.41 0.01 -0.02 -0.04 38 1 0.02 0.03 -0.09 -0.04 0.03 0.16 0.01 0.00 -0.04 39 1 -0.00 0.04 -0.00 -0.09 0.30 0.27 0.01 -0.02 -0.03 40 1 0.01 0.03 -0.07 -0.07 0.06 0.27 0.01 0.00 -0.04 41 1 -0.01 0.05 0.01 -0.10 0.35 0.26 0.01 -0.02 -0.02 42 1 0.01 0.10 -0.73 0.04 -0.01 -0.02 0.14 -0.06 0.07 43 1 -0.20 -0.30 -0.09 -0.01 0.01 0.02 0.05 0.12 0.08 103 104 105 A A A Frequencies -- 1553.7397 1558.0671 1566.2497 Red. masses -- 4.5250 4.2813 4.8326 Frc consts -- 6.4362 6.1235 6.9848 IR Inten -- 38.8013 72.0461 93.9342 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 -0.01 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 0.00 -0.03 -0.00 6 7 0.01 -0.02 -0.09 0.03 -0.05 -0.19 -0.01 0.01 0.04 7 7 0.01 -0.05 -0.05 0.01 -0.10 -0.09 -0.00 0.02 0.01 8 7 0.00 0.01 -0.04 0.02 -0.01 -0.12 -0.01 0.01 0.03 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 0.01 -0.01 0.01 0.03 11 6 -0.01 0.10 0.08 -0.02 0.20 0.17 0.00 -0.03 -0.03 12 6 -0.02 0.02 0.13 -0.04 0.06 0.29 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 0.02 0.01 -0.02 15 6 -0.03 -0.08 -0.04 0.01 0.01 0.01 -0.05 -0.16 -0.05 16 6 0.01 0.05 0.01 -0.00 -0.01 -0.00 0.01 0.09 0.01 17 6 0.01 -0.11 0.03 -0.00 0.02 -0.00 0.02 -0.18 0.05 18 6 0.00 0.07 0.00 0.00 -0.01 0.00 0.02 0.14 0.02 19 6 0.01 -0.02 0.02 -0.01 0.00 -0.01 0.00 -0.05 0.01 20 6 -0.00 0.07 -0.02 0.00 -0.01 0.01 0.00 0.14 -0.03 21 6 -0.07 -0.08 0.24 0.02 0.02 -0.08 -0.04 -0.05 0.15 22 6 0.06 0.07 -0.24 -0.02 -0.02 0.07 0.04 0.04 -0.16 23 6 -0.01 0.05 0.03 0.01 -0.03 -0.02 0.01 -0.05 -0.04 24 6 0.01 -0.11 -0.02 -0.01 0.05 0.04 -0.05 0.04 0.18 25 6 -0.03 0.05 0.12 0.02 -0.04 -0.08 0.05 -0.10 -0.17 26 6 0.02 0.05 -0.10 -0.01 -0.03 0.06 -0.01 -0.04 0.07 27 6 0.02 -0.10 -0.03 -0.01 0.06 0.03 -0.02 0.09 0.06 28 6 -0.03 0.07 0.10 0.02 -0.03 -0.07 0.03 -0.01 -0.15 29 6 0.02 0.03 -0.08 -0.01 -0.02 0.06 -0.02 -0.06 0.14 30 6 0.01 -0.07 -0.02 -0.01 0.05 0.01 -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 -0.24 -0.09 0.02 -0.49 -0.18 -0.00 0.09 0.03 33 1 0.02 -0.16 -0.16 0.04 -0.33 -0.36 -0.01 0.07 0.08 34 1 -0.02 0.06 -0.06 0.01 -0.01 0.02 -0.01 0.10 -0.05 35 1 -0.03 -0.04 -0.05 0.01 0.00 0.01 -0.04 -0.07 -0.09 36 1 0.10 -0.02 -0.36 -0.03 0.00 0.11 0.07 -0.01 -0.24 37 1 0.01 0.01 -0.04 -0.01 0.01 0.05 -0.04 0.08 0.16 38 1 -0.07 -0.03 0.37 0.05 0.01 -0.22 0.07 0.02 -0.34 39 1 -0.07 0.20 0.22 0.05 -0.13 -0.14 0.07 -0.24 -0.21 40 1 -0.06 -0.03 0.29 0.04 0.02 -0.20 0.08 0.02 -0.38 41 1 -0.06 0.18 0.20 0.04 -0.12 -0.13 0.08 -0.22 -0.26 42 1 -0.04 0.01 -0.00 0.03 -0.02 0.04 -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 -- 1572.7322 1617.5846 1658.4888 Red. masses -- 8.2523 7.0644 8.6636 Frc consts -- 12.0264 10.8908 14.0402 IR Inten -- 303.7968 0.3160 186.3686 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 -0.00 0.01 4 8 0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 -0.02 0.03 0.00 -0.00 0.00 -0.00 0.02 -0.01 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 9 7 -0.00 0.05 -0.00 -0.00 0.03 0.01 0.00 -0.00 -0.00 10 7 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 -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 -0.04 -0.08 0.00 -0.00 -0.01 -0.02 -0.01 0.01 15 6 0.07 0.34 0.07 0.00 0.01 0.00 0.12 0.04 0.17 16 6 -0.03 -0.17 -0.02 -0.00 -0.00 -0.00 -0.22 0.03 -0.35 17 6 -0.02 0.30 -0.07 0.00 0.00 0.00 0.15 -0.11 0.26 18 6 -0.05 -0.26 -0.07 -0.00 -0.01 -0.00 -0.14 -0.10 -0.20 19 6 0.04 0.09 0.05 0.00 0.00 0.01 0.24 -0.01 0.37 20 6 -0.02 -0.25 0.03 -0.00 -0.00 -0.00 -0.15 0.14 -0.24 21 6 -0.08 -0.08 0.28 -0.02 -0.02 0.05 0.01 0.01 -0.04 22 6 0.07 0.08 -0.28 0.02 0.01 -0.06 -0.01 -0.00 0.03 23 6 -0.00 0.01 0.01 0.00 0.02 -0.01 -0.00 0.01 0.01 24 6 -0.03 -0.05 0.13 -0.00 -0.09 0.05 0.00 -0.01 -0.01 25 6 0.02 -0.07 -0.08 -0.01 0.37 -0.16 -0.00 0.00 0.01 26 6 0.00 -0.01 0.00 -0.02 -0.19 0.18 0.00 0.00 -0.01 27 6 -0.01 0.02 0.04 -0.04 0.27 0.04 -0.00 0.00 0.01 28 6 0.02 0.03 -0.09 0.02 -0.33 0.09 0.00 -0.00 -0.01 29 6 -0.02 -0.05 0.10 0.01 0.16 -0.14 -0.00 0.00 0.01 30 6 -0.01 0.07 0.01 0.03 -0.25 -0.02 0.00 -0.01 -0.01 31 6 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.00 0.00 32 1 0.00 0.01 -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 -0.00 -0.19 0.05 0.00 -0.00 0.00 0.24 0.04 0.40 35 1 0.04 0.16 0.17 -0.00 0.01 0.00 -0.02 0.26 -0.06 36 1 0.08 -0.01 -0.32 0.02 -0.00 -0.07 -0.01 -0.01 0.10 37 1 -0.02 0.06 0.08 -0.01 0.07 0.04 0.00 -0.01 -0.01 38 1 0.02 0.01 -0.10 0.09 -0.12 -0.34 -0.00 -0.00 0.01 39 1 0.03 -0.12 -0.08 0.09 -0.18 -0.33 0.00 -0.01 -0.00 40 1 0.05 0.00 -0.21 -0.06 0.11 0.24 0.00 0.00 -0.01 41 1 0.05 -0.12 -0.15 -0.06 0.07 0.25 -0.00 0.01 0.00 42 1 0.05 -0.01 0.00 -0.00 0.00 -0.00 0.06 -0.02 0.01 43 1 -0.04 0.03 0.05 -0.01 -0.00 0.00 -0.00 0.03 0.02 109 110 111 A A A Frequencies -- 1674.2690 2323.7279 3085.5437 Red. masses -- 5.9947 12.6659 1.0649 Frc consts -- 9.9007 40.2954 5.9737 IR Inten -- 21.4020 65.3413 9.8630 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 0.14 -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 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.01 -0.01 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 -0.01 -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 0.03 -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 0.06 0.17 0.03 -0.04 -0.11 0.00 -0.00 -0.00 29 6 0.07 -0.02 -0.29 0.00 0.00 -0.01 0.00 -0.00 -0.00 30 6 -0.07 0.17 0.24 -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 0.01 -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 0.00 -0.00 -0.01 -0.00 0.00 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 0.06 0.14 -0.36 -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 -0.34 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.10 -0.40 -0.07 43 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.45 0.56 -0.56 112 113 114 A A A Frequencies -- 3172.1115 3189.8950 3192.7376 Red. masses -- 1.0888 1.1019 1.0873 Frc consts -- 6.4548 6.6061 6.5304 IR Inten -- 56.4495 0.2360 9.0154 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 -0.08 -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 -0.00 -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 -0.00 -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 0.52 -0.47 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 0.87 0.12 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.28 0.33 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.05 0.01 41 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 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 -0.20 0.24 -0.25 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3206.0428 3213.7831 3223.8864 Red. masses -- 1.0890 1.0956 1.0951 Frc consts -- 6.5951 6.6669 6.7058 IR Inten -- 3.6359 12.6888 2.5950 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 0.00 0.00 -0.01 0.04 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 -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 0.01 -0.08 -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 -0.00 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 -0.01 -0.00 -0.00 0.00 38 1 0.01 -0.05 -0.01 0.06 -0.43 -0.06 -0.00 0.03 0.00 39 1 0.00 0.02 -0.02 -0.08 -0.57 0.68 0.01 0.04 -0.05 40 1 -0.13 0.87 0.13 0.00 -0.03 -0.01 0.07 -0.44 -0.07 41 1 -0.04 -0.29 0.35 -0.01 -0.04 0.05 -0.08 -0.56 0.68 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 -- 3231.3749 3234.6287 3255.4100 Red. masses -- 1.0874 1.0903 1.0954 Frc consts -- 6.6901 6.7214 6.8398 IR Inten -- 2.8660 3.6327 9.1529 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 -0.01 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 0.01 -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 -0.13 -0.46 0.86 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.15 0.08 34 1 -0.00 -0.02 0.00 0.01 1.00 -0.01 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.06 0.99 0.10 -0.00 0.02 0.00 0.00 -0.00 -0.00 37 1 -0.00 -0.02 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 -- 3261.5296 3266.0137 3817.5250 Red. masses -- 1.0928 1.0983 1.0661 Frc consts -- 6.8489 6.9023 9.1539 IR Inten -- 2.1934 0.3375 23.2233 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 0.18 -0.02 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 -0.08 0.15 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 0.85 -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 0.80 -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 -- 5206.69226******************** X -0.18886 -0.58120 0.79154 Y 0.00837 0.80506 0.59313 Z 0.98197 -0.11864 0.14718 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01664 0.00274 0.00260 Rotational constants (GHZ): 0.34662 0.05703 0.05427 Zero-point vibrational energy 795037.4 (Joules/Mol) 190.01850 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.52 27.97 42.34 47.60 60.79 (Kelvin) 69.09 84.86 104.43 128.36 148.77 186.76 199.07 227.30 232.14 255.94 278.41 325.81 363.25 398.08 405.14 418.54 457.33 490.58 509.43 527.16 574.57 583.10 592.78 637.71 647.43 652.23 669.08 689.20 776.70 778.31 793.65 809.79 818.96 823.80 833.11 859.06 903.83 939.43 950.63 952.01 954.98 990.03 996.27 1035.27 1070.24 1098.80 1120.82 1135.42 1160.36 1189.14 1192.80 1203.28 1206.22 1214.46 1244.66 1267.61 1270.57 1298.49 1339.88 1344.62 1379.06 1384.19 1422.63 1434.70 1471.23 1488.41 1494.49 1496.55 1564.00 1643.42 1660.37 1681.89 1714.79 1730.64 1731.82 1758.48 1778.27 1789.75 1798.50 1814.60 1847.94 1878.87 1886.36 1907.97 1921.50 1935.75 1964.56 1972.88 1984.14 2012.66 2030.50 2053.87 2080.93 2107.09 2111.73 2133.64 2149.73 2235.48 2241.71 2253.48 2262.81 2327.34 2386.20 2408.90 3343.33 4439.41 4563.96 4589.55 4593.64 4612.78 4623.92 4638.45 4649.23 4653.91 4683.81 4692.61 4699.07 5492.57 Zero-point correction= 0.302814 (Hartree/Particle) Thermal correction to Energy= 0.327952 Thermal correction to Enthalpy= 0.328896 Thermal correction to Gibbs Free Energy= 0.244163 Sum of electronic and zero-point Energies= -1754.293172 Sum of electronic and thermal Energies= -1754.268033 Sum of electronic and thermal Enthalpies= -1754.267089 Sum of electronic and thermal Free Energies= -1754.351822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.793 96.328 178.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.947 Vibrational 204.016 90.367 97.385 Vibration 1 0.593 1.986 7.034 Vibration 2 0.593 1.986 6.690 Vibration 3 0.593 1.984 5.868 Vibration 4 0.594 1.983 5.635 Vibration 5 0.595 1.980 5.150 Vibration 6 0.595 1.978 4.897 Vibration 7 0.596 1.974 4.491 Vibration 8 0.599 1.967 4.082 Vibration 9 0.602 1.957 3.677 Vibration 10 0.605 1.946 3.389 Vibration 11 0.612 1.923 2.949 Vibration 12 0.614 1.915 2.826 Vibration 13 0.621 1.894 2.574 Vibration 14 0.622 1.890 2.534 Vibration 15 0.628 1.870 2.350 Vibration 16 0.635 1.849 2.194 Vibration 17 0.650 1.801 1.907 Vibration 18 0.664 1.759 1.713 Vibration 19 0.678 1.717 1.554 Vibration 20 0.681 1.708 1.524 Vibration 21 0.687 1.691 1.469 Vibration 22 0.704 1.639 1.321 Vibration 23 0.720 1.594 1.208 Vibration 24 0.730 1.567 1.148 Vibration 25 0.739 1.541 1.095 Vibration 26 0.765 1.472 0.965 Vibration 27 0.770 1.459 0.943 Vibration 28 0.776 1.444 0.920 Vibration 29 0.803 1.376 0.817 Vibration 30 0.809 1.361 0.796 Vibration 31 0.812 1.354 0.786 Vibration 32 0.822 1.328 0.752 Vibration 33 0.835 1.297 0.713 Vibration 34 0.895 1.162 0.566 Vibration 35 0.896 1.160 0.563 Vibration 36 0.907 1.136 0.541 Vibration 37 0.919 1.112 0.518 Vibration 38 0.925 1.098 0.506 Vibration 39 0.929 1.091 0.499 Vibration 40 0.936 1.077 0.487 Vibration 41 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.492952-112 -112.307195 -258.596873 Total V=0 0.949153D+27 26.977336 62.117612 Vib (Bot) 0.547788-128 -128.261387 -295.332758 Vib (Bot) 1 0.126705D+02 1.102794 2.539277 Vib (Bot) 2 0.106542D+02 1.027522 2.365958 Vib (Bot) 3 0.703576D+01 0.847311 1.951005 Vib (Bot) 4 0.625668D+01 0.796344 1.833650 Vib (Bot) 5 0.489574D+01 0.689819 1.588366 Vib (Bot) 6 0.430547D+01 0.634021 1.459886 Vib (Bot) 7 0.350162D+01 0.544269 1.253225 Vib (Bot) 8 0.284061D+01 0.453412 1.044019 Vib (Bot) 9 0.230500D+01 0.362671 0.835080 Vib (Bot) 10 0.198343D+01 0.297418 0.684830 Vib (Bot) 11 0.157067D+01 0.196086 0.451504 Vib (Bot) 12 0.147029D+01 0.167402 0.385456 Vib (Bot) 13 0.128049D+01 0.107376 0.247243 Vib (Bot) 14 0.125247D+01 0.097767 0.225116 Vib (Bot) 15 0.112989D+01 0.053038 0.122124 Vib (Bot) 16 0.103297D+01 0.014089 0.032442 Vib (Bot) 17 0.871096D+00 -0.059934 -0.138003 Vib (Bot) 18 0.772129D+00 -0.112310 -0.258604 Vib (Bot) 19 0.696092D+00 -0.157333 -0.362273 Vib (Bot) 20 0.682214D+00 -0.166079 -0.382412 Vib (Bot) 21 0.657063D+00 -0.182393 -0.419976 Vib (Bot) 22 0.592160D+00 -0.227561 -0.523978 Vib (Bot) 23 0.544247D+00 -0.264204 -0.608352 Vib (Bot) 24 0.519698D+00 -0.284249 -0.654507 Vib (Bot) 25 0.498108D+00 -0.302677 -0.696939 Vib (Bot) 26 0.446532D+00 -0.350148 -0.806245 Vib (Bot) 27 0.438091D+00 -0.358436 -0.825330 Vib (Bot) 28 0.428773D+00 -0.367773 -0.846829 Vib (Bot) 29 0.389020D+00 -0.410029 -0.944126 Vib (Bot) 30 0.381094D+00 -0.418968 -0.964709 Vib (Bot) 31 0.377267D+00 -0.423352 -0.974803 Vib (Bot) 32 0.364225D+00 -0.438630 -1.009984 Vib (Bot) 33 0.349438D+00 -0.456630 -1.051430 Vib (Bot) 34 0.293533D+00 -0.532342 -1.225764 Vib (Bot) 35 0.292614D+00 -0.533704 -1.228900 Vib (Bot) 36 0.284057D+00 -0.546594 -1.258580 Vib (Bot) 37 0.275379D+00 -0.560069 -1.289606 Vib (Bot) 38 0.270600D+00 -0.567673 -1.307115 Vib (Bot) 39 0.268117D+00 -0.571676 -1.316333 Vib (Bot) 40 0.263414D+00 -0.579361 -1.334028 Vib (Bot) 41 0.250837D+00 -0.600609 -1.382954 Vib (V=0) 0.105474D+12 11.023144 25.381728 Vib (V=0) 1 0.131804D+02 1.119928 2.578729 Vib (V=0) 2 0.111660D+02 1.047896 2.412870 Vib (V=0) 3 0.755350D+01 0.878148 2.022011 Vib (V=0) 4 0.677663D+01 0.831014 1.913480 Vib (V=0) 5 0.542121D+01 0.734096 1.690319 Vib (V=0) 6 0.483441D+01 0.684343 1.575758 Vib (V=0) 7 0.403713D+01 0.606073 1.395535 Vib (V=0) 8 0.338428D+01 0.529466 1.219141 Vib (V=0) 9 0.285860D+01 0.456154 1.050334 Vib (V=0) 10 0.254549D+01 0.405771 0.934322 Vib (V=0) 11 0.214834D+01 0.332102 0.764694 Vib (V=0) 12 0.205298D+01 0.312384 0.719291 Vib (V=0) 13 0.187465D+01 0.272920 0.628420 Vib (V=0) 14 0.184858D+01 0.266839 0.614419 Vib (V=0) 15 0.173558D+01 0.239445 0.551342 Vib (V=0) 16 0.164762D+01 0.216858 0.499333 Vib (V=0) 17 0.150439D+01 0.177362 0.408390 Vib (V=0) 18 0.141988D+01 0.152252 0.350574 Vib (V=0) 19 0.135706D+01 0.132598 0.305317 Vib (V=0) 20 0.134582D+01 0.128988 0.297006 Vib (V=0) 21 0.132567D+01 0.122436 0.281918 Vib (V=0) 22 0.127502D+01 0.105517 0.242961 Vib (V=0) 23 0.123906D+01 0.093091 0.214350 Vib (V=0) 24 0.122117D+01 0.086776 0.199810 Vib (V=0) 25 0.120577D+01 0.081264 0.187118 Vib (V=0) 26 0.117037D+01 0.068322 0.157316 Vib (V=0) 27 0.116477D+01 0.066241 0.152526 Vib (V=0) 28 0.115867D+01 0.063960 0.147273 Vib (V=0) 29 0.113351D+01 0.054426 0.125320 Vib (V=0) 30 0.112868D+01 0.052569 0.121045 Vib (V=0) 31 0.112636D+01 0.051678 0.118994 Vib (V=0) 32 0.111860D+01 0.048673 0.112073 Vib (V=0) 33 0.111001D+01 0.045325 0.104365 Vib (V=0) 34 0.107979D+01 0.033341 0.076771 Vib (V=0) 35 0.107933D+01 0.033154 0.076340 Vib (V=0) 36 0.107506D+01 0.031431 0.072372 Vib (V=0) 37 0.107082D+01 0.029716 0.068423 Vib (V=0) 38 0.106853D+01 0.028786 0.066282 Vib (V=0) 39 0.106735D+01 0.028307 0.065179 Vib (V=0) 40 0.106514D+01 0.027408 0.063109 Vib (V=0) 41 0.105939D+01 0.025057 0.057695 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.264966D+08 7.423190 17.092526 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002582 0.000000396 0.000000824 2 9 0.000000822 -0.000004717 -0.000000095 3 9 -0.000002895 -0.000000024 -0.000000977 4 8 0.000002134 -0.000000212 0.000000657 5 1 0.000002300 -0.000001338 0.000000653 6 7 0.000002150 0.000001208 0.000000789 7 7 -0.000000358 0.000001417 -0.000000023 8 7 0.000000777 0.000001639 0.000000400 9 7 -0.000000333 0.000000315 -0.000000138 10 7 -0.000002676 0.000000972 -0.000000769 11 6 0.000000565 0.000001205 0.000000277 12 6 0.000002217 0.000001468 0.000000831 13 6 0.000000284 0.000001787 0.000000212 14 6 0.000000450 0.000000082 0.000000192 15 6 -0.000000369 -0.000001267 -0.000000256 16 6 0.000000613 -0.000002462 0.000000018 17 6 -0.000000104 -0.000003550 -0.000000336 18 6 -0.000001716 -0.000003564 -0.000000797 19 6 -0.000002626 -0.000002552 -0.000001042 20 6 -0.000001980 -0.000001173 -0.000000741 21 6 -0.000000269 0.000000131 -0.000000124 22 6 0.000000473 0.000000268 0.000000173 23 6 0.000002228 0.000000570 0.000000778 24 6 0.000000620 0.000000501 0.000000267 25 6 -0.000000063 0.000000619 0.000000034 26 6 0.000000879 0.000000857 0.000000380 27 6 0.000000215 0.000000961 0.000000160 28 6 -0.000001421 0.000000795 -0.000000392 29 6 -0.000002376 0.000000540 -0.000000713 30 6 -0.000001700 0.000000463 -0.000000514 31 6 -0.000002103 0.000000888 -0.000000643 32 1 0.000000051 0.000000987 0.000000103 33 1 0.000003288 0.000001563 0.000001189 34 1 0.000001882 -0.000002501 0.000000412 35 1 -0.000002253 -0.000004598 -0.000001075 36 1 -0.000001555 0.000000068 -0.000000495 37 1 0.000003201 0.000000688 0.000001136 38 1 0.000002161 0.000000961 0.000000770 39 1 0.000000959 0.000001148 0.000000407 40 1 -0.000003647 0.000000414 -0.000001149 41 1 -0.000002428 0.000000252 -0.000000778 42 1 -0.000000972 0.000002151 -0.000000147 43 1 0.000000991 0.000002645 0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004717 RMS 0.000001484 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000113 RMS 0.000000018 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00137 0.00314 0.00458 0.00591 0.00665 Eigenvalues --- 0.00845 0.01147 0.01317 0.01340 0.01408 Eigenvalues --- 0.01538 0.01639 0.01719 0.01804 0.01825 Eigenvalues --- 0.01860 0.01891 0.02220 0.02240 0.02303 Eigenvalues --- 0.02372 0.02414 0.02561 0.02630 0.02657 Eigenvalues --- 0.02709 0.02858 0.02876 0.03140 0.03340 Eigenvalues --- 0.03641 0.04138 0.04290 0.04445 0.05271 Eigenvalues --- 0.05691 0.05744 0.06236 0.06285 0.07063 Eigenvalues --- 0.07504 0.07721 0.08031 0.09358 0.10281 Eigenvalues --- 0.10667 0.10724 0.11115 0.11228 0.11483 Eigenvalues --- 0.11611 0.11678 0.11774 0.12518 0.12672 Eigenvalues --- 0.13490 0.14750 0.15466 0.15563 0.16499 Eigenvalues --- 0.17316 0.17704 0.17785 0.18193 0.19278 Eigenvalues --- 0.19412 0.19693 0.20052 0.20793 0.21620 Eigenvalues --- 0.22406 0.22900 0.23209 0.23682 0.26056 Eigenvalues --- 0.26217 0.28174 0.28650 0.29049 0.29577 Eigenvalues --- 0.30636 0.32827 0.33357 0.34144 0.34544 Eigenvalues --- 0.34850 0.35344 0.35485 0.36082 0.36256 Eigenvalues --- 0.36261 0.36457 0.36569 0.37056 0.37178 Eigenvalues --- 0.37289 0.37433 0.37557 0.37592 0.38529 Eigenvalues --- 0.39097 0.40188 0.40488 0.41774 0.41871 Eigenvalues --- 0.43249 0.43485 0.44546 0.46605 0.46820 Eigenvalues --- 0.46964 0.47130 0.47960 0.49549 0.50887 Eigenvalues --- 0.51217 0.51864 0.52506 0.52674 0.53998 Eigenvalues --- 0.57426 0.61486 1.20862 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000115 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 3.38971 0.00000 0.00000 0.00000 0.00000 3.38971 R2 3.21366 0.00000 0.00000 0.00000 0.00000 3.21366 R3 2.53854 -0.00000 0.00000 -0.00000 -0.00000 2.53854 R4 2.57171 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R5 1.82586 0.00000 0.00000 0.00000 0.00000 1.82586 R6 2.68568 0.00000 0.00000 -0.00000 -0.00000 2.68568 R7 2.57156 -0.00000 0.00000 0.00000 0.00000 2.57156 R8 2.49140 0.00000 0.00000 -0.00000 -0.00000 2.49140 R9 2.57327 0.00000 0.00000 0.00000 0.00000 2.57327 R10 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R11 2.55909 0.00000 0.00000 0.00000 0.00000 2.55909 R12 2.72118 0.00000 0.00000 -0.00000 -0.00000 2.72118 R13 2.53324 0.00000 0.00000 -0.00000 -0.00000 2.53324 R14 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R15 2.20798 0.00000 0.00000 0.00000 0.00000 2.20798 R16 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R17 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R18 2.92690 0.00000 0.00000 0.00000 0.00000 2.92690 R19 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R20 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R21 2.95388 0.00000 0.00000 0.00000 0.00000 2.95388 R22 2.78758 -0.00000 0.00000 -0.00000 -0.00000 2.78758 R23 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.62477 -0.00000 0.00000 -0.00000 -0.00000 2.62477 R26 2.04709 -0.00000 0.00000 -0.00000 -0.00000 2.04709 R27 2.64325 -0.00000 0.00000 -0.00000 -0.00000 2.64325 R28 2.58855 -0.00000 0.00000 -0.00000 -0.00000 2.58855 R29 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 R30 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R31 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R32 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R33 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R34 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R35 2.76978 0.00000 0.00000 0.00000 0.00000 2.76978 R36 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R37 2.65090 0.00000 0.00000 0.00000 0.00000 2.65090 R38 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R39 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 R40 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R41 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.65200 -0.00000 0.00000 -0.00000 -0.00000 2.65200 R43 2.69381 -0.00000 0.00000 -0.00000 -0.00000 2.69381 R44 2.61582 0.00000 0.00000 0.00000 0.00000 2.61582 R45 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R46 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 A1 1.54658 0.00000 0.00000 0.00000 0.00000 1.54658 A2 1.88043 0.00000 0.00000 0.00000 0.00000 1.88043 A3 1.78150 0.00000 0.00000 0.00000 0.00000 1.78150 A4 1.77201 0.00000 0.00000 0.00000 0.00000 1.77201 A5 1.91478 -0.00000 0.00000 -0.00000 -0.00000 1.91478 A6 2.09619 -0.00000 0.00000 -0.00000 -0.00000 2.09619 A7 2.26182 0.00000 0.00000 0.00000 0.00000 2.26182 A8 1.95752 0.00000 0.00000 0.00000 0.00000 1.95752 A9 2.02574 -0.00000 0.00000 -0.00000 -0.00000 2.02574 A10 2.14493 -0.00000 0.00000 -0.00000 -0.00000 2.14493 A11 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A12 1.93054 -0.00000 0.00000 0.00000 0.00000 1.93054 A13 2.21714 0.00000 0.00000 -0.00000 -0.00000 2.21714 A14 2.13551 0.00000 0.00000 -0.00000 -0.00000 2.13551 A15 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A16 1.87905 -0.00000 0.00000 -0.00000 -0.00000 1.87905 A17 1.91628 -0.00000 0.00000 0.00000 0.00000 1.91628 A18 1.92232 -0.00000 0.00000 0.00000 0.00000 1.92232 A19 1.88119 -0.00000 0.00000 -0.00000 -0.00000 1.88119 A20 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.81882 -0.00000 0.00000 -0.00000 -0.00000 1.81882 A22 1.93516 -0.00000 0.00000 -0.00000 -0.00000 1.93516 A23 1.95328 0.00000 0.00000 0.00000 0.00000 1.95328 A24 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A25 1.94929 -0.00000 0.00000 0.00000 0.00000 1.94929 A26 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A27 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A28 2.10869 0.00000 0.00000 -0.00000 -0.00000 2.10869 A29 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A30 2.08603 -0.00000 0.00000 0.00000 0.00000 2.08603 A31 2.12116 0.00000 0.00000 -0.00000 -0.00000 2.12116 A32 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A33 2.07273 0.00000 0.00000 0.00000 0.00000 2.07273 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A36 2.03883 -0.00000 0.00000 -0.00000 -0.00000 2.03883 A37 2.08294 -0.00000 0.00000 -0.00000 -0.00000 2.08294 A38 2.16004 0.00000 0.00000 0.00000 0.00000 2.16004 A39 2.15525 0.00000 0.00000 0.00000 0.00000 2.15525 A40 2.07271 0.00000 0.00000 0.00000 0.00000 2.07271 A41 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A42 2.08612 -0.00000 0.00000 -0.00000 -0.00000 2.08612 A43 2.23459 0.00000 0.00000 0.00000 0.00000 2.23459 A44 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A45 2.00283 -0.00000 0.00000 -0.00000 -0.00000 2.00283 A46 1.96411 -0.00000 0.00000 -0.00000 -0.00000 1.96411 A47 2.18407 0.00000 0.00000 -0.00000 -0.00000 2.18407 A48 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A49 1.94990 -0.00000 0.00000 -0.00000 -0.00000 1.94990 A50 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A51 2.23244 0.00000 0.00000 0.00000 0.00000 2.23244 A52 2.00652 -0.00000 0.00000 0.00000 0.00000 2.00652 A53 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A54 2.18592 0.00000 0.00000 0.00000 0.00000 2.18592 A55 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A56 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A57 2.07393 -0.00000 0.00000 0.00000 0.00000 2.07393 A58 2.10962 -0.00000 0.00000 -0.00000 -0.00000 2.10962 A59 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A60 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A61 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A62 2.10364 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A63 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A64 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A65 2.09604 -0.00000 0.00000 -0.00000 -0.00000 2.09604 A66 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A67 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A68 2.08531 -0.00000 0.00000 -0.00000 -0.00000 2.08531 A69 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A70 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A71 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 A72 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A73 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 A74 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D1 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01229 D2 3.07650 0.00000 0.00000 0.00000 0.00000 3.07650 D3 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D4 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D5 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99093 D6 -0.95275 0.00000 0.00000 -0.00000 -0.00000 -0.95275 D7 1.18307 -0.00000 0.00000 -0.00000 -0.00000 1.18307 D8 0.00458 -0.00000 0.00000 -0.00000 -0.00000 0.00458 D9 3.13679 -0.00000 0.00000 -0.00000 -0.00000 3.13679 D10 -0.01491 -0.00000 0.00000 -0.00000 -0.00000 -0.01491 D11 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D12 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D13 -3.01772 -0.00000 0.00000 0.00000 0.00000 -3.01772 D14 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D15 -3.12517 0.00000 0.00000 0.00000 0.00000 -3.12517 D16 0.02074 0.00000 0.00000 0.00000 0.00000 0.02074 D17 -3.12238 -0.00000 0.00000 -0.00000 -0.00000 -3.12238 D18 3.00497 -0.00000 0.00000 -0.00000 -0.00000 3.00497 D19 -0.13815 -0.00000 0.00000 -0.00000 -0.00000 -0.13815 D20 1.70401 -0.00000 0.00000 -0.00000 -0.00000 1.70401 D21 -0.40917 -0.00000 0.00000 -0.00000 -0.00000 -0.40917 D22 -2.49263 -0.00000 0.00000 -0.00000 -0.00000 -2.49264 D23 -1.26622 0.00000 0.00000 0.00000 0.00000 -1.26622 D24 2.90380 -0.00000 0.00000 0.00000 0.00000 2.90380 D25 0.82033 0.00000 0.00000 0.00000 0.00000 0.82033 D26 0.01775 -0.00000 0.00000 -0.00000 -0.00000 0.01775 D27 -3.07279 -0.00000 0.00000 -0.00000 -0.00000 -3.07279 D28 -0.01532 -0.00000 0.00000 0.00000 0.00000 -0.01532 D29 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D30 1.19072 0.00000 0.00000 0.00000 0.00000 1.19072 D31 -0.87369 0.00000 0.00000 0.00000 0.00000 -0.87368 D32 -2.98062 0.00000 0.00000 0.00000 0.00000 -2.98062 D33 -3.00460 -0.00000 0.00000 0.00000 0.00000 -3.00460 D34 1.21418 0.00000 0.00000 0.00000 0.00000 1.21419 D35 -0.89275 0.00000 0.00000 0.00000 0.00000 -0.89275 D36 -0.91639 -0.00000 0.00000 0.00000 0.00000 -0.91639 D37 -2.98079 0.00000 0.00000 0.00000 0.00000 -2.98079 D38 1.19545 0.00000 0.00000 0.00000 0.00000 1.19545 D39 -0.09795 -0.00000 0.00000 0.00000 0.00000 -0.09795 D40 -3.10905 -0.00000 0.00000 0.00000 0.00000 -3.10905 D41 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 D42 -1.11967 0.00000 0.00000 0.00000 0.00000 -1.11967 D43 -2.25973 0.00000 0.00000 0.00000 0.00000 -2.25973 D44 1.01236 0.00000 0.00000 0.00000 0.00000 1.01236 D45 0.22081 0.00000 0.00000 -0.00000 -0.00000 0.22081 D46 -2.93651 0.00000 0.00000 -0.00000 -0.00000 -2.93651 D47 -1.81088 0.00000 0.00000 -0.00000 -0.00000 -1.81088 D48 1.31500 0.00000 0.00000 -0.00000 -0.00000 1.31500 D49 2.37187 -0.00000 0.00000 -0.00000 -0.00000 2.37187 D50 -0.78544 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D51 -3.03065 -0.00000 0.00000 0.00000 0.00000 -3.03065 D52 0.03131 -0.00000 0.00000 -0.00000 -0.00000 0.03131 D53 -0.01714 0.00000 0.00000 0.00000 0.00000 -0.01714 D54 3.04483 0.00000 0.00000 0.00000 0.00000 3.04483 D55 -0.00978 0.00000 0.00000 0.00000 0.00000 -0.00978 D56 3.06604 -0.00000 0.00000 -0.00000 -0.00000 3.06604 D57 -3.02194 0.00000 0.00000 0.00000 0.00000 -3.02194 D58 0.05387 -0.00000 0.00000 -0.00000 -0.00000 0.05387 D59 -3.13448 0.00000 0.00000 0.00000 0.00000 -3.13448 D60 -0.04462 -0.00000 0.00000 -0.00000 -0.00000 -0.04462 D61 0.08455 0.00000 0.00000 0.00000 0.00000 0.08455 D62 -3.10877 -0.00000 0.00000 -0.00000 -0.00000 -3.10877 D63 -3.12655 -0.00000 0.00000 -0.00000 -0.00000 -3.12655 D64 0.06923 -0.00000 0.00000 0.00000 0.00000 0.06923 D65 0.06723 0.00000 0.00000 0.00000 0.00000 0.06723 D66 -3.02018 0.00000 0.00000 0.00000 0.00000 -3.02018 D67 -0.02960 -0.00000 0.00000 -0.00000 -0.00000 -0.02960 D68 3.05518 -0.00000 0.00000 -0.00000 -0.00000 3.05518 D69 3.04337 -0.00000 0.00000 -0.00000 -0.00000 3.04337 D70 -0.03051 0.00000 0.00000 0.00000 0.00000 -0.03051 D71 0.04292 0.00000 0.00000 0.00000 0.00000 0.04292 D72 3.12683 0.00000 0.00000 0.00000 0.00000 3.12683 D73 -3.08328 0.00000 0.00000 0.00000 0.00000 -3.08328 D74 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D75 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D76 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D77 -3.12684 0.00000 0.00000 -0.00000 -0.00000 -3.12684 D78 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D79 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D80 0.02414 -0.00000 0.00000 -0.00000 -0.00000 0.02414 D81 0.03328 -0.00000 0.00000 -0.00000 -0.00000 0.03328 D82 -3.10911 0.00000 0.00000 -0.00000 -0.00000 -3.10911 D83 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D84 0.00377 0.00000 0.00000 -0.00000 -0.00000 0.00377 D85 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D86 -3.13703 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D87 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D88 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D89 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D90 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D92 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D93 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D94 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D95 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D100 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D102 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D105 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D106 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.399823D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7938 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7006 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3433 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3609 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9662 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4212 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3184 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3617 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3245 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3542 -DE/DX = 0.0 ! ! R12 R(8,13) 1.44 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3405 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3466 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1684 -DE/DX = 0.0 ! ! R16 R(11,32) 1.081 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0806 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5488 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0892 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0944 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5631 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4751 -DE/DX = 0.0 ! ! R23 R(15,16) 1.396 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3951 -DE/DX = 0.0 ! ! R25 R(16,17) 1.389 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0833 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3987 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3698 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0877 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3646 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3828 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3963 -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) 1.4022 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4028 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3844 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0861 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4032 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0849 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4034 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4255 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3842 -DE/DX = 0.0 ! ! R45 R(29,40) 1.085 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0847 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.6124 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.7404 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.0725 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.5287 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.709 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.1029 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.5927 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1579 -DE/DX = 0.0 ! ! A9 A(6,11,7) 116.0663 -DE/DX = 0.0 ! ! A10 A(6,11,32) 122.8953 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.0362 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.6115 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0329 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3555 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.7596 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6617 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.7949 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1406 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7844 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6956 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2106 -DE/DX = 0.0 ! ! A22 A(4,14,15) 110.8763 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.9146 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7002 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.6862 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.3377 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7958 -DE/DX = 0.0 ! ! A28 A(14,15,20) 120.819 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.9694 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.5208 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.5334 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.792 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.7587 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6375 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.5379 -DE/DX = 0.0 ! ! A36 A(17,18,19) 116.8165 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.3437 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.7611 -DE/DX = 0.0 ! ! A39 A(18,19,20) 123.4866 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.7574 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.6059 -DE/DX = 0.0 ! ! A42 A(15,20,19) 119.5256 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.0325 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.2085 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.7536 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.535 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.138 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.2556 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7208 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3678 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9093 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.9653 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.7893 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2438 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7177 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.455 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.8274 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8724 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.2675 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.8599 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.928 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.5294 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.5425 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.5811 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0941 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.3248 -DE/DX = 0.0 ! ! A67 A(28,29,30) 120.0493 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.4794 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4712 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7418 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.5719 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.6863 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9029 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9948 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.7043 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.2703 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.2091 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7327 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -171.3677 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -54.5884 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 67.785 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2626 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7246 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.8542 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.2381 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.9266 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -172.9026 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.4138 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.059 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.1881 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -178.8992 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.1719 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.9153 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 97.6323 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -23.4435 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -142.8175 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.5489 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.3753 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 47.0013 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.0167 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.0579 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.8777 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.5527 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.2231 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.0585 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -170.7771 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1508 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.5677 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.151 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.5054 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.7869 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.4944 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.6123 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.1357 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 108.3712 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -64.1522 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4727 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.0039 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 12.6513 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -168.2495 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -103.7555 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 75.3437 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.8984 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.0024 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -173.6436 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 1.794 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.9819 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.4556 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5603 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.6709 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.1446 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.0867 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.5924 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.5565 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.8446 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.1195 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -179.138 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.9665 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.8517 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.0438 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.6959 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.0488 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.3722 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.7483 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.4588 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 179.1543 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.659 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.0364 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3244 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.8671 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1546 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3881 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -178.5707 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 1.3832 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 1.907 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -178.1391 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9596 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2157 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0863 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.7384 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9676 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0343 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0772 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9209 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0349 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9669 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7922 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1398 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0266 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9798 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.906 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0471 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0355 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9655 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9885 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0125 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0171 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9811 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9819 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.02 -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 0.185806D+01 0.472271D+01 0.157533D+02 x -0.121725D+00 -0.309393D+00 -0.103202D+01 y -0.179101D+01 -0.455229D+01 -0.151848D+02 z 0.479425D+00 0.121858D+01 0.406473D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.405987D+03 0.601611D+02 0.669382D+02 aniso 0.564938D+03 0.837152D+02 0.931457D+02 xx 0.162987D+03 0.241522D+02 0.268729D+02 yx -0.300146D+02 -0.444771D+01 -0.494874D+01 yy 0.300745D+03 0.445658D+02 0.495861D+02 zx -0.354787D+02 -0.525740D+01 -0.584964D+01 zy -0.923375D+02 -0.136830D+02 -0.152244D+02 zz 0.754230D+03 0.111765D+03 0.124356D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.65681750 16.61430794 -6.21815171 9 -0.47908289 5.62152558 -12.88164404 9 5.00593213 13.55284516 -16.52727764 8 4.92411100 11.90635476 -8.66443248 1 3.14828055 11.95706028 -8.24299872 7 8.83358416 5.52607587 -11.09183695 7 8.52339252 8.38832057 -14.29277192 7 8.49584838 9.56333861 -12.00359921 7 3.73697893 19.66905106 -10.00123810 7 1.15590381 33.75975537 -8.79098390 6 8.73809683 5.98701017 -13.61994353 6 8.65341790 7.82006887 -10.13675147 6 7.99202973 12.23280295 -11.84567982 6 5.19013060 12.77143864 -11.19301767 6 3.47464114 11.21328444 -13.02459259 6 2.13404051 9.13228700 -12.11272733 6 0.81386010 7.60728106 -13.79227758 6 0.71033002 8.16141190 -16.37471219 6 2.09719967 10.18914220 -17.19049283 6 3.48622465 11.68820851 -15.61772467 6 4.57830655 15.48020429 -11.43568641 6 4.26412394 17.23707954 -9.52693657 6 4.11707255 19.73046282 -5.64730574 6 3.67022881 21.06856987 -7.87704302 6 3.13806070 23.78225803 -8.03322704 6 3.10512834 25.32182345 -5.87676429 6 2.59696125 27.88146196 -6.06235384 6 2.10777524 28.96464350 -8.43273339 6 2.13927211 27.43830848 -10.60124304 6 2.64904559 24.88089005 -10.39567311 6 1.58454747 31.59964781 -8.63165932 1 8.84557241 4.50583178 -15.02253706 1 8.62999520 8.33084377 -8.15966983 1 2.20734111 8.59252977 -10.13943756 1 -0.51465286 7.05003770 -17.59508502 1 4.36585725 16.22676245 -13.33284657 1 4.13264699 20.44816438 -3.73379726 1 3.48556270 24.51893892 -4.02651333 1 2.57516482 29.06303702 -4.38710609 1 1.76161950 28.27934390 -12.43272089 1 2.67893117 23.68316185 -12.05890649 1 8.46871529 13.06699805 -13.66588028 1 9.15982216 13.07945218 -10.36371915 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.185806D+01 0.472271D+01 0.157533D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.185806D+01 0.472271D+01 0.157533D+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 0.405987D+03 0.601611D+02 0.669382D+02 aniso 0.564938D+03 0.837152D+02 0.931457D+02 xx 0.164849D+03 0.244281D+02 0.271799D+02 yx -0.344674D+01 -0.510755D+00 -0.568291D+00 yy 0.679428D+03 0.100681D+03 0.112022D+03 zx 0.434496D+02 0.643857D+01 0.716387D+01 zy 0.193662D+03 0.286977D+02 0.319305D+02 zz 0.373685D+03 0.553744D+02 0.616123D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\27-Jul-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Test G enChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.2301231483,5.3465 923723,7.7870623108\F,0.0445950507,7.3611321944,1.0919593114\F,2.85294 62253,10.1722739824,4.8299532621\O,2.5809473671,5.9359686309,5.0608709 62\H,1.6284674359,5.7751884605,5.0827145434\N,4.8963216488,6.187611243 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SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 3 hours 26 minutes 55.7 seconds. Elapsed time: 0 days 0 hours 51 minutes 46.9 seconds. File lengths (MBytes): RWF= 1303 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 27 01:43:56 2023.